      57
 i =        0, time =        0.000, E =      -287.9978404088
  C        17.2364725259       10.4453451638        6.5171830435
  C        16.3125992235        9.8174090925        7.3592694507
  C        16.6747895406        9.3658769723        8.6495154789
  C        18.0273467954        9.5448339352        9.0950330736
  C        18.9881635304       10.1746335863        8.2636808660
  C        18.6008566100       10.5887151146        6.9680402766
  C        15.7233441337        8.7532379362        9.5219995369
  C        14.3554994343        9.0819091252        9.3274269105
  C        13.9948549962        9.8922959969        8.1173595449
  C        14.8898759990        9.5173704781        6.9260757091
  C        13.4260821372        8.6876245006       10.2711011005
  C        11.9700969194        8.9550180739       10.1238825143
  C        11.7125174949       10.0440385491        9.0750659155
  C        12.5199973298        9.7992292655        7.8132351818
  C        11.2238399590        7.6547294751        9.8237309877
  C        10.1150874414        7.6000564693        8.9574596989
  C         9.6376307721        8.7435688854        8.2765405184
  C        10.2287728261       10.0752041212        8.6775987126
  N         9.4492202596       10.7412466330        9.8369177760
  C         8.8540276374       12.0053922177        9.3461862356
  O        11.4361642262        9.5345602728       11.4223746214
  O        11.7068499913        6.5960840395       10.3620960765
  C         9.6481883762        6.1960713421        8.5355122448
  O        10.2836165678        5.1917048814        8.9470193282
  O         8.7213122394        8.7682927304        7.3665878224
  O        13.7404497360        7.9789128433       11.3537872373
  O        14.8567149428        8.0947797157        6.5742643472
  O        16.1062750446        7.9542485847       10.4977122017
  O        18.4195610011        9.1858260571       10.3263218922
  N         8.6331483744        6.0770816763        7.7694252519
  C         8.4419399308        9.8172241037       10.4943916729
  H        16.9486037063       10.7835725012        5.5168401234
  H        19.2976303658       11.0772215426        6.2636022716
  H        10.0105165650       10.6146102178        7.7429517710
  H        15.5151998219        7.6362746989        7.0662213342
  H        14.1706563714       10.9613698201        8.3893223902
  H        12.2478472808       10.5191561376        7.0282145598
  H        12.2595986543        8.8664471974        7.2917974267
  H        17.6148373370        8.5979174605       10.6344710804
  H        14.7391604933        7.7629437181       11.2745830106
  H         8.2423228226       10.3726369240       11.4089637306
  H         7.6024269409        9.7172984980        9.7916285845
  H         8.8453215445        8.8297664535       10.6941092011
  H         9.5791633351       12.7285665613        8.9503291605
  H         8.1011737866       11.7828150814        8.5858461825
  H         8.2507786513       12.4624512218       10.1324080680
  H         8.4235452378        5.1653691487        7.4667298550
  H         8.2942916408        6.9753325653        7.3998669720
  H        11.6473131295        8.8986056782       12.1084356863
  H        11.9538785524       11.0496587772        9.4455072799
  C        14.4198362420       10.2977582729        5.7023257446
  H        19.9882689966       10.2766414475        8.6919468732
  H        10.9765584973        5.6660992412        9.6957402060
  H        15.1584156472       10.2627131121        4.8929572095
  H        13.4549552923        9.8774530330        5.3680064153
  H        14.2424772573       11.3742986007        5.9361419863
  H        10.1026379902       10.8179410654       10.6246312149
      57
 i =        1, time =        0.500, E =      -287.9981436872
  C        17.2365309416       10.4467279929        6.5154816543
  C        16.3143508236        9.8133408379        7.3550018524
  C        16.6751211912        9.3671860747        8.6510814813
  C        18.0281699521        9.5454681773        9.0959018251
  C        18.9881345230       10.1744348655        8.2643146140
  C        18.6007713588       10.5887406694        6.9667644893
  C        15.7234504363        8.7528118003        9.5249126832
  C        14.3539517335        9.0800036540        9.3261470841
  C        13.9950308051        9.8948452120        8.1179662740
  C        14.8897084380        9.5193108413        6.9269478329
  C        13.4283272451        8.6856374390       10.2688343980
  C        11.9697021677        8.9527690638       10.1232786771
  C        11.7126083431       10.0427475029        9.0735194265
  C        12.5208634945        9.7975323313        7.8111366299
  C        11.2252610427        7.6538292941        9.8233668958
  C        10.1168509998        7.5987112397        8.9539776674
  C         9.6390379989        8.7430736728        8.2729355034
  C        10.2280475671       10.0727112984        8.6799170520
  N         9.4477378234       10.7418974358        9.8387248860
  C         8.8519120647       12.0085588384        9.3474155536
  O        11.4332160889        9.5352729077       11.4235250450
  O        11.7078798617        6.5961111185       10.3632480253
  C         9.6500245029        6.1971892355        8.5361181780
  O        10.2811046542        5.1925411479        8.9472761576
  O         8.7210400126        8.7680854121        7.3684446501
  O        13.7413607346        7.9802447505       11.3537642596
  O        14.8551960273        8.0957082294        6.5737097451
  O        16.1076442439        7.9565194324       10.4979478333
  O        18.4218253987        9.1836890333       10.3274726181
  N         8.6318221980        6.0767051550        7.7682224306
  C         8.4395585954        9.8174835927       10.4961295586
  H        16.9444247716       10.7912225277        5.5134065813
  H        19.3048950436       11.0855784953        6.2598682941
  H        10.0055258899       10.6197387617        7.7343396991
  H        15.5170215423        7.6360959014        7.0656919452
  H        14.1689182953       10.9528607953        8.3882572845
  H        12.2511185928       10.5198537672        7.0381559463
  H        12.2636401010        8.8601684841        7.2963202522
  H        17.6051803679        8.5855117476       10.6474915463
  H        14.7443752033        7.7676085742       11.2689279344
  H         8.2303584981       10.3746287002       11.4102404606
  H         7.5884479752        9.7160070371        9.7908354586
  H         8.8466692169        8.8357634986       10.7024144845
  H         9.5835177063       12.7387173112        8.9473799928
  H         8.1016782606       11.7780886797        8.5838635082
  H         8.2510389630       12.4657630190       10.1365660124
  H         8.4243468458        5.1719239260        7.4588850507
  H         8.2999526597        6.9698760708        7.4078818220
  H        11.6597331011        8.9075422604       12.1134199914
  H        11.9578945963       11.0486147920        9.4480221730
  C        14.4209828500       10.2990687113        5.7010578896
  H        19.9890894856       10.2768861676        8.6958834164
  H        10.9751561709        5.6722250617        9.6990465088
  H        15.1509421893       10.2547564269        4.8960058862
  H        13.4570607325        9.8741399206        5.3629757418
  H        14.2479401561       11.3517850847        5.9272956607
  H        10.1010197770       10.8188859589       10.6194482962
      57
 i =        2, time =        1.000, E =      -287.9978222151
  C        17.2367762812       10.4480402018        6.5139086844
  C        16.3161278444        9.8093992586        7.3505828751
  C        16.6757138942        9.3685272035        8.6526355460
  C        18.0290765292        9.5461804179        9.0967078962
  C        18.9879702165       10.1742504236        8.2647957225
  C        18.6005964413       10.5888220812        6.9654944909
  C        15.7236517596        8.7522095674        9.5280277084
  C        14.3522445642        9.0780336957        9.3249280502
  C        13.9951592815        9.8973683095        8.1186447153
  C        14.8896824174        9.5212782244        6.9277461003
  C        13.4307332035        8.6835638937       10.2665302781
  C        11.9691825471        8.9507920722       10.1228668057
  C        11.7125202739       10.0414079771        9.0717826798
  C        12.5216992361        9.7957745428        7.8089010481
  C        11.2268249422        7.6528015532        9.8230711596
  C        10.1185314371        7.5970475456        8.9502647517
  C         9.6401481490        8.7424950775        8.2691561635
  C        10.2273298946       10.0702732412        8.6821596589
  N         9.4461952049       10.7423304042        9.8403652236
  C         8.8496295462       12.0118796284        9.3487040861
  O        11.4302628300        9.5360282436       11.4244413763
  O        11.7087979165        6.5961076109       10.3643463807
  C         9.6521500111        6.1989634422        8.5370047558
  O        10.2787863218        5.1931643126        8.9477511009
  O         8.7209561778        8.7678524689        7.3705419894
  O        13.7422374874        7.9815791083       11.3537401726
  O        14.8534257521        8.0968047857        6.5730476071
  O        16.1089895596        7.9589962756       10.4980733265
  O        18.4238394674        9.1813564594       10.3286540832
  N         8.6303252081        6.0765549979        7.7669219046
  C         8.4369716276        9.8179701954       10.4977338874
  H        16.9408177600       10.7985484354        5.5111078380
  H        19.3114339311       11.0929078538        6.2578786925
  H        10.0016487941       10.6259775647        7.7275655243
  H        15.5213311616        7.6344006554        7.0670318739
  H        14.1679985192       10.9442466408        8.3864438886
  H        12.2542598760       10.5217754125        7.0484781776
  H        12.2680318706        8.8530285880        7.3019950374
  H        17.5985439366        8.5746361730       10.6604692194
  H        14.7498972691        7.7726365794       11.2630615575
  H         8.2166243144       10.3757178886       11.4120375602
  H         7.5747275367        9.7149703627        9.7915506268
  H         8.8489504930        8.8417126483       10.7110643571
  H         9.5877733465       12.7475721314        8.9451323472
  H         8.1028412950       11.7726951759        8.5811617322
  H         8.2519364474       12.4695618848       10.1416772842
  H         8.4231654981        5.1746246238        7.4488027222
  H         8.3041495889        6.9652773941        7.4142473123
  H        11.6729041707        8.9153062671       12.1200448842
  H        11.9625544860       11.0470575940        9.4512891111
  C        14.4220626538       10.3003152317        5.6997761470
  H        19.9895297157       10.2773532226        8.6988815505
  H        10.9748195442        5.6771129039        9.7026310794
  H        15.1433439425       10.2462270277        4.8983679258
  H        13.4602264619        9.8709566232        5.3575578414
  H        14.2535413648       11.3296659046        5.9187850210
  H        10.1012761556       10.8213585732       10.6145445088
      57
 i =        3, time =        1.500, E =      -287.9973442006
  C        17.2372021057       10.4492834630        6.5124417988
  C        16.3179270179        9.8055956474        7.3460517443
  C        16.6765575360        9.3698946575        8.6541615162
  C        18.0300560406        9.5469527815        9.0974756563
  C        18.9876825714       10.1740876907        8.2651152493
  C        18.6003686645       10.5889817665        6.9642191137
  C        15.7239443631        8.7514662089        9.5312912178
  C        14.3504140737        9.0760040801        9.3237627899
  C        13.9952350909        9.8997890376        8.1193763936
  C        14.8897995450        9.5232598932        6.9284547842
  C        13.4332495921        8.6814081813       10.2642101783
  C        11.9685485889        8.9490988459       10.1226476761
  C        11.7122589004       10.0400262894        9.0698779887
  C        12.5225113650        9.7939343519        7.8065766493
  C        11.2285143990        7.6516539142        9.8228325069
  C        10.1201422121        7.5950776261        8.9463378181
  C         9.6409677096        8.7418292602        8.2652339790
  C        10.2266097785       10.0679446726        8.6842574895
  N         9.4445743105       10.7425471026        9.8418175356
  C         8.8472134853       12.0153674932        9.3500273540
  O        11.4273247664        9.5368032045       11.4251330739
  O        11.7096004966        6.5960633315       10.3653902596
  C         9.6545114812        6.2013731999        8.5381292695
  O        10.2766792125        5.1935730326        8.9484552657
  O         8.7210512836        8.7675964279        7.3728628567
  O        13.7431032133        7.9829096897       11.3537106481
  O        14.8514441976        8.0980444709        6.5723097188
  O        16.1103089956        7.9616583504       10.4981108747
  O        18.4255733695        9.1788096581       10.3298786927
  N         8.6287062576        6.0765968344        7.7655690598
  C         8.4341299363        9.8187039600       10.4991902060
  H        16.9378879050       10.8054356041        5.5101847282
  H        19.3168565657       11.0989322291        6.2579620953
  H         9.9990527916       10.6328727081        7.7233173292
  H        15.5275035314        7.6316198415        7.0697753162
  H        14.1680167023       10.9363378611        8.3841019304
  H        12.2571066039       10.5251357415        7.0586829759
  H        12.2727623396        8.8451639200        7.3087082017
  H        17.5954043028        8.5657847103       10.6729021767
  H        14.7554986713        7.7780000805       11.2571357855
  H         8.2012938005       10.3758554582       11.4141732162
  H         7.5619015807        9.7141898976        9.7940886990
  H         8.8521557295        8.8474470428       10.7200261401
  H         9.5914820296       12.7546814559        8.9438167332
  H         8.1047365088       11.7668043598        8.5779213752
  H         8.2534720130       12.4737898698       10.1475957747
  H         8.4200535349        5.1734908324        7.4365140472
  H         8.3065158303        6.9621949173        7.4185776861
  H        11.6867392069        8.9221677404       12.1279962117
  H        11.9677640913       11.0448303242        9.4551963035
  C        14.4230584692       10.3013228148        5.6984814020
  H        19.9894862817       10.2780357003        8.7008560849
  H        10.9755781513        5.6806614671        9.7064775936
  H        15.1361521535       10.2371218941        4.8995770004
  H        13.4644704128        9.8679446300        5.3518745045
  H        14.2589271791       11.3100282112        5.9110366384
  H        10.1035656991       10.8253643618       10.6102519631
      57
 i =        4, time =        2.000, E =      -287.9973454862
  C        17.2377974607       10.4504439913        6.5110811620
  C        16.3197248739        9.8019827823        7.3415029651
  C        16.6776291369        9.3712667094        8.6556253859
  C        18.0310849963        9.5477588084        9.0982176767
  C        18.9872848275       10.1739547893        8.2652623066
  C        18.6001185247       10.5892327742        6.9629516704
  C        15.7243197359        8.7506275800        9.5346099231
  C        14.3485206274        9.0739443917        9.3226558242
  C        13.9952534286        9.9020048610        8.1201332749
  C        14.8900578550        9.5252201867        6.9290516569
  C        13.4357937210        8.6792003865       10.2619230746
  C        11.9678195742        8.9477156949       10.1226218576
  C        11.7118357273       10.0386235833        9.0678530009
  C        12.5232965474        9.7920160977        7.8042360561
  C        11.2302895304        7.6504088494        9.8226404428
  C        10.1216807729        7.5928428334        8.9422625004
  C         9.6415018943        8.7410806528        8.2612494601
  C        10.2258880551       10.0657989879        8.6861320308
  N         9.4428850206       10.7425524527        9.8430584776
  C         8.8447191150       12.0189847059        9.3513501191
  O        11.4244602502        9.5375558508       11.4256155302
  O        11.7102772977        6.5959688526       10.3663681702
  C         9.6570245712        6.2043542585        8.5394320177
  O        10.2748213504        5.1937664915        8.9493880343
  O         8.7213095676        8.7673233076        7.3753586156
  O        13.7439709867        7.9842155688       11.3536718914
  O        14.8493299550        8.0993772394        6.5715464594
  O        16.1115838862        7.9644498408       10.4980841610
  O        18.4269930012        9.1760689167       10.3311407184
  N         8.6270194424        6.0767669252        7.7642057183
  C         8.4310326470        9.8196881929       10.5004806924
  H        16.9357388750       10.8117252133        5.5107793076
  H        19.3208333320       11.1033997703        6.2603022099
  H         9.9978821267       10.6399573355        7.7221458488
  H        15.5346071451        7.6283738695        7.0732565201
  H        14.1690737685       10.9300228368        8.3814896864
  H        12.2594822599       10.5300343518        7.0682020610
  H        12.2777591778        8.8368256267        7.3162441088
  H        17.5960801275        8.5594104500       10.6842301419
  H        14.7609014201        7.7835994253       11.2513718701
  H         8.1847542743       10.3750085993       11.4164259486
  H         7.5506264380        9.7136560351        9.7985995952
  H         8.8561897956        8.8528087775       10.7291456663
  H         9.5942547189       12.7596348258        8.9436137764
  H         8.1073945584       11.7606748521        8.5743752661
  H         8.2556222391       12.4783231078       10.1540742459
  H         8.4152747084        5.1691482180        7.4224353998
  H         8.3067723257        6.9611452776        7.4205548780
  H        11.7009094333        8.9284747842       12.1366697712
  H        11.9733574630       11.0418235670        9.4595738397
  C        14.4239530476       10.3019067277        5.6971856836
  H        19.9889054168       10.2789200288        8.7017312559
  H        10.9774123116        5.6827583561        9.7105044284
  H        15.1299265331       10.2275538152        4.8992295484
  H        13.4696791560        9.8651569582        5.3461030395
  H        14.2636847351       11.2951866489        5.9045454121
  H        10.1078583299       10.8308066189       10.6068002987
      57
 i =        5, time =        2.500, E =      -287.9985135672
  C        17.2385617981       10.4515282549        6.5098080858
  C        16.3215313693        9.7985437560        7.3369501739
  C        16.6789209045        9.3726465791        8.6570202927
  C        18.0321567825        9.5485876296        9.0989560681
  C        18.9867810804       10.1738556221        8.2652320655
  C        18.5998620173       10.5895837091        6.9616922651
  C        15.7247743025        8.7497253205        9.5379507011
  C        14.3465924555        9.0718484532        9.3215893377
  C        13.9952126305        9.9039650210        8.1209019116
  C        14.8904567338        9.5271593260        6.9295284284
  C        13.4383274223        8.6769317401       10.2596763319
  C        11.9670032573        8.9466360775       10.1227850635
  C        11.7112584545       10.0371936948        9.0657218816
  C        12.5240640911        9.7899981096        7.8019032636
  C        11.2321401509        7.6490678869        9.8224795486
  C        10.1231751873        7.5903523152        8.9380343183
  C         9.6417753215        8.7402415143        8.2572141721
  C        10.2251551220       10.0638595767        8.6877575236
  N         9.4411179417       10.7423591547        9.8441046779
  C         8.8421506111       12.0227469951        9.3526668448
  O        11.4216770216        9.5382538684       11.4259232865
  O        11.7108338711        6.5958139202       10.3672883388
  C         9.6596475787        6.2078773544        8.5408729547
  O        10.2732108047        5.1937539903        8.9505600993
  O         8.7217137682        8.7670343197        7.3780200578
  O        13.7448680170        7.9855006651       11.3536199106
  O        14.8471295592        8.1007727750        6.5707970389
  O        16.1128176092        7.9673614619       10.4980177564
  O        18.4281064277        9.1731147136       10.3324537842
  N         8.6252734291        6.0769914977        7.7628282634
  C         8.4276423926        9.8209323928       10.5016252833
  H        16.9343886167       10.8174190697        5.5129123789
  H        19.3232534445       11.1062565612        6.2649566638
  H         9.9981907699       10.6469739408        7.7243513974
  H        15.5417587750        7.6252711786        7.0768187755
  H        14.1712489283       10.9259522769        8.3788057727
  H        12.2612943224       10.5365360552        7.0767369682
  H        12.2830316575        8.8281303701        7.3244956150
  H        17.6007081079        8.5557010520       10.6941979568
  H        14.7659583124        7.7894233300       11.2458793786
  H         8.1671314213       10.3731624035       11.4186173364
  H         7.5411880236        9.7133274171        9.8051543863
  H         8.8609734445        8.8578244969       10.7384147830
  H         9.5958796029       12.7622666270        8.9446177310
  H         8.1108573265       11.7544675709        8.5706945261
  H         8.2583869592       12.4831060777       10.1609578327
  H         8.4091584933        5.1626188853        7.4069490747
  H         8.3048164505        6.9623322347        7.4200729167
  H        11.7152829617        8.9347670624       12.1455032202
  H        11.9792615684       11.0379155799        9.4643217568
  C        14.4247568676       10.3019278764        5.6958754378
  H        19.9877818014       10.2800090063        8.7014917119
  H        10.9802888553        5.6833765480        9.7146838942
  H        15.1249990790       10.2174857019        4.8970597872
  H        13.4757418581        9.8625694483        5.3403006639
  H        14.2675581136       11.2867868960        5.8995807573
  H        10.1140070649       10.8376178979       10.6041764063
      57
 i =        6, time =        3.000, E =      -288.0012664395
  C        17.2394998886       10.4525406573        6.5086113550
  C        16.3233595225        9.7952588408        7.3324025506
  C        16.6804287297        9.3740393518        8.6583397253
  C        18.0332657616        9.5494311313        9.0997092906
  C        18.9861697405       10.1737929351        8.2650182671
  C        18.5996040416       10.5900369739        6.9604494756
  C        15.7253055273        8.7487880450        9.5412863050
  C        14.3446554580        9.0697083585        9.3205436956
  C        13.9951132847        9.9056334472        8.1216729471
  C        14.8909966138        9.5290795841        6.9298774543
  C        13.4408150166        8.6745905749       10.2574752172
  C        11.9661052358        8.9458529046       10.1231342585
  C        11.7105331625       10.0357257011        9.0634958804
  C        12.5248210987        9.7878654263        7.7995909908
  C        11.2340579582        7.6476302099        9.8223339241
  C        10.1246558524        7.5876136978        8.9336432274
  C         9.6418157527        8.7393019770        8.2531373699
  C        10.2244030950       10.0621413164        8.6891220013
  N         9.4392708094       10.7419816326        9.8449848118
  C         8.8395018186       12.0266658826        9.3539794755
  O        11.4189812427        9.5388652023       11.4260910989
  O        11.7112766655        6.5955875981       10.3681603101
  C         9.6623440757        6.2119140656        8.5424156422
  O        10.2718443275        5.1935458492        8.9519842023
  O         8.7222449606        8.7667302608        7.3808400223
  O        13.7458206082        7.9867709470       11.3535510728
  O        14.8448823960        8.1022054703        6.5700967078
  O        16.1140129614        7.9703873774       10.4979356452
  O        18.4289289928        9.1699280917       10.3338302841
  N         8.6234597840        6.0772042594        7.7614132671
  C         8.4239308379        9.8224424111       10.5026543470
  H        16.9338272731       10.8225577970        5.5165159587
  H        19.3241172609       11.1075283552        6.2718838347
  H        10.0000045753       10.6537593507        7.7300983303
  H        15.5481408510        7.6228715097        7.0798572589
  H        14.1745993005       10.9246153940        8.3762055333
  H        12.2624895299       10.5446054833        7.0841004794
  H        12.2885928195        8.8191844679        7.3333605075
  H        17.6093607532        8.5547696977       10.7026286718
  H        14.7705606574        7.7954600277       11.2407576470
  H         8.1485348420       10.3703118996       11.4205879334
  H         7.5337355860        9.7131467292        9.8137260318
  H         8.8663976066        8.8626027347       10.7478207575
  H         9.5962505117       12.7625112214        8.9468712463
  H         8.1151478853       11.7483392567        8.5670318933
  H         8.2617661764       12.4880871868       10.1680978535
  H         8.4020879902        5.1551125477        7.3905318754
  H         8.3006725872        6.9656777169        7.4171513909
  H        11.7297185236        8.9415888225       12.1539221975
  H        11.9854148436       11.0330073560        9.4693518995
  C        14.4254877717       10.3012981993        5.6945362533
  H        19.9861542108       10.2813129561        8.7001363732
  H        10.9841576538        5.6824950194        9.7189757773
  H        15.1215785318       10.2068894777        4.8929345205
  H        13.4824900646        9.8601344057        5.3344983773
  H        14.2704048352       11.2858560697        5.8962636334
  H        10.1217365969       10.8457081448       10.6022167952
      57
 i =        7, time =        3.500, E =      -288.0054050893
  C        17.2406016191       10.4534634801        6.5075106500
  C        16.3251884763        9.7921708993        7.3279564779
  C        16.6821203382        9.3754237253        8.6595514542
  C        18.0343846041        9.5502667835        9.1004769613
  C        18.9854567627       10.1737692713        8.2646189768
  C        18.5993435770       10.5905788742        6.9592651446
  C        15.7259007654        8.7478603464        9.5445281184
  C        14.3427720629        9.0675578934        9.3195185897
  C        13.9949616304        9.9069625307        8.1224268483
  C        14.8916671402        9.5309464918        6.9300854932
  C        13.4431738853        8.6722101736       10.2553668718
  C        11.9651475689        8.9453723392       10.1236592905
  C        11.7096799222       10.0342333933        9.0612287242
  C        12.5255569442        9.7856550720        7.7973465963
  C        11.2359978639        7.6461217221        9.8221902362
  C        10.1261257015        7.5846901644        8.9291634032
  C         9.6416547453        8.7382698243        8.2491085106
  C        10.2236410389       10.0606839659        8.6902013438
  N         9.4373845702       10.7414448591        9.8457204726
  C         8.8368110578       12.0306685736        9.3552709759
  O        11.4164294769        9.5393497098       11.4261474234
  O        11.7116046272        6.5952834906       10.3689777028
  C         9.6650281854        6.2163517146        8.5439956550
  O        10.2707432508        5.1931590019        8.9536445906
  O         8.7228708567        8.7664178927        7.3837550129
  O        13.7468343389        7.9880088857       11.3534637077
  O        14.8426617452        8.1036284516        6.5694873918
  O        16.1151487522        7.9734641517       10.4978628901
  O        18.4294688611        9.1665570258       10.3352538436
  N         8.6215932142        6.0773549333        7.7599512304
  C         8.4199557770        9.8241886982       10.5035877470
  H        16.9340235353       10.8271213360        5.5213537922
  H        19.3235301934       11.1073070173        6.2807905310
  H        10.0032750511       10.6601102420        7.7392783011
  H        15.5529510876        7.6216787784        7.0818132084
  H        14.1790725839       10.9262826670        8.3738366022
  H        12.2630381888       10.5539206429        7.0900840400
  H        12.2943444361        8.8102610092        7.3425580217
  H        17.6218408842        8.5566499082       10.7092691600
  H        14.7745501156        7.8015739563       11.2361960494
  H         8.1294378653       10.3665318366       11.4221687384
  H         7.5284182882        9.7130427505        9.8240040916
  H         8.8722127118        8.8672272923       10.7571573433
  H         9.5953687155       12.7604134587        8.9503117956
  H         8.1201728321       11.7425619449        8.5635885054
  H         8.2656832128       12.4931208673       10.1752139477
  H         8.3946037732        5.1480004784        7.3740255434
  H         8.2945872498        6.9707438560        7.4120076130
  H        11.7437989405        8.9492956863       12.1612377586
  H        11.9916434196       11.0271343795        9.4744870648
  C        14.4261543546       10.3000173783        5.6931822747
  H        19.9841393896       10.2828218355        8.6977122414
  H        10.9888674088        5.6801280731        9.7232409799
  H        15.1197952645       10.1959716293        4.8869668050
  H        13.4895622448        9.8578304527        5.3288180409
  H        14.2721813277       11.2925287594        5.8945765417
  H        10.1305002717       10.8547945534       10.6006751919
      57
 i =        8, time =        4.000, E =      -288.0101446435
  C        17.2418706784       10.4542905653        6.5065162332
  C        16.3270225299        9.7892775752        7.3236467375
  C        16.6839827103        9.3767971791        8.6606413337
  C        18.0355005347        9.5510850448        9.1012645173
  C        18.9846372595       10.1737845741        8.2640316012
  C        18.5990655609       10.5911937609        6.9581728313
  C        15.7265540591        8.7469715936        9.5476359215
  C        14.3409770461        9.0654032198        9.3184995382
  C        13.9947674188        9.9079534109        8.1231596968
  C        14.8924635761        9.5327515691        6.9301462485
  C        13.4453571727        8.6697934266       10.2533676828
  C        11.9641398961        8.9451858743       10.1243528377
  C        11.7087100582       10.0327079299        9.0589443784
  C        12.5262679686        9.7833876012        7.7951771168
  C        11.2379402232        7.6445490883        9.8220337524
  C        10.1276077790        7.5816132631        8.9246115485
  C         9.6413304347        8.7371411591        8.2451645922
  C        10.2228707989       10.0594937900        8.6910055275
  N         9.4354809112       10.7407728287        9.8463518785
  C         8.8340764280       12.0347246120        9.3565478594
  O        11.4140384351        9.5396826764       11.4261173408
  O        11.7118245101        6.5948932766       10.3697464858
  C         9.6676529877        6.2211217798        8.5455711661
  O        10.2699069083        5.1926114956        8.9555409784
  O         8.7235624725        8.7660999496        7.3867355905
  O        13.7479239444        7.9892148133       11.3533562119
  O        14.8404986925        8.1050221786        6.5689920897
  O        16.1162194732        7.9765693541       10.4978222484
  O        18.4297573469        9.1630160307       10.3367212935
  N         8.6196574464        6.0774231122        7.7584074081
  C         8.4157428676        9.8261545017       10.5044673121
  H        16.9349026282       10.8311975944        5.5271390323
  H        19.3217403225       11.1058021779        6.2913472910
  H        10.0079268234       10.6660095621        7.7516703030
  H        15.5556752268        7.6220176999        7.0823176291
  H        14.1845983393       10.9308976963        8.3717429220
  H        12.2629773204       10.5641301903        7.0947024896
  H        12.3002554276        8.8015039711        7.3519161421
  H        17.6379083811        8.5612223852       10.7140939635
  H        14.7778751382        7.8077019374       11.2323003526
  H         8.1100683644       10.3618956291       11.4232582109
  H         7.5251257330        9.7129244804        9.8356633558
  H         8.8782102606        8.8718924929       10.7663340669
  H         9.5933649465       12.7561529642        8.9548364341
  H         8.1258523073       11.7373148165        8.5604854835
  H         8.2700865995       12.4981332083       10.1821353831
  H         8.3871343638        5.1424090594        7.3580335758
  H         8.2868854194        6.9768903407        7.4049553366
  H        11.7573257832        8.9582272431       12.1669842135
  H        11.9978626305       11.0203189963        9.4796262921
  C        14.4267786860       10.2981596279        5.6918130587
  H        19.9818754279       10.2845449926        8.6942767237
  H        10.9942859337        5.6763091322        9.7273820928
  H        15.1195793988       10.1848362080        4.8793935222
  H        13.4966359950        9.8555879689        5.3232846684
  H        14.2730419413       11.3059240870        5.8942454415
  H        10.1397658706       10.8646634278       10.5992056347
      57
 i =        9, time =        4.500, E =      -288.0143256623
  C        17.2433023381       10.4550077586        6.5056512152
  C        16.3288529589        9.7865974622        7.3195387684
  C        16.6859886516        9.3781470017        8.6615877441
  C        18.0365927337        9.5518719355        9.1020678620
  C        18.9837104118       10.1738371107        8.2632600006
  C        18.5987472671       10.5918542898        6.9572213628
  C        15.7272545892        8.7461546454        9.5505505489
  C        14.3393159055        9.0632671539        9.3174801200
  C        13.9945465242        9.9086249700        8.1238670659
  C        14.8933740213        9.5344735076        6.9300548004
  C        13.4473054617        8.6673621364       10.2515071814
  C        11.9630985987        8.9452831041       10.1252011206
  C        11.7076424417       10.0311489657        9.0566829878
  C        12.5269426475        9.7811104003        7.7930981402
  C        11.2398516851        7.6429299808        9.8218515849
  C        10.1291137802        7.5784411548        8.9200388286
  C         9.6408875652        8.7359215116        8.2413731748
  C        10.2221027596       10.0585754993        8.6915533731
  N         9.4335972782       10.7399970757        9.8469165358
  C         8.8313120338       12.0387646715        9.3578126736
  O        11.4118377184        9.5398456083       11.4260178821
  O        11.7119425821        6.5944127148       10.3704675651
  C         9.6701559234        6.2261133653        8.5470918095
  O        10.2693378322        5.1919283566        8.9576559373
  O         8.7242829549        8.7657815859        7.3897283703
  O        13.7490924141        7.9903807254       11.3532288636
  O        14.8384266539        8.1063658732        6.5686271247
  O        16.1172119303        7.9796592845       10.4978349723
  O        18.4298370275        9.1593564942       10.3382113099
  N         8.6176484334        6.0774142820        7.7567581221
  C         8.4113645351        9.8283037464       10.5053341649
  H        16.9363550062       10.8348757530        5.5334666678
  H        19.3191271587       11.1033239379        6.3030372236
  H        10.0138043249       10.6714951742        7.7667839204
  H        15.5560052026        7.6240491754        7.0811617383
  H        14.1910050764       10.9380744184        8.3699173925
  H        12.2623859715       10.5747009533        7.0980364192
  H        12.3062446592        8.7931067760        7.3611889306
  H        17.6570076969        8.5681636449       10.7171771031
  H        14.7805008063        7.8137298103       11.2291890452
  H         8.0907877788       10.3565463710       11.4237945530
  H         7.5236226380        9.7126859400        9.8481778674
  H         8.8841207817        8.8767772042       10.7751886224
  H         9.5905018979       12.7500582337        8.9602455643
  H         8.1320224948       11.7327985530        8.5578294846
  H         8.2748719697       12.5030233117       10.1886644921
  H         8.3801124043        5.1392594212        7.3432007806
  H         8.2780356843        6.9832917255        7.3964489708
  H        11.7700468405        8.9685274604       12.1708006186
  H        12.0039518117       11.0126849095        9.4846434785
  C        14.4273814132       10.2958748723        5.6904390795
  H        19.9795473205       10.2864803417        8.6899333923
  H        11.0002143834        5.6711261668        9.7312583037
  H        15.1207332807       10.1737045234        4.8706544165
  H        13.5033129184        9.8533475643        5.3179497175
  H        14.2732485293       11.3243006334        5.8948471245
  H        10.1489018363       10.8750041806       10.5974574561
      57
 i =       10, time =        5.000, E =      -288.0168982991
  C        17.2449131372       10.4556110636        6.5049284334
  C        16.3306993024        9.7841071653        7.3156326789
  C        16.6881405134        9.3794810260        8.6623850018
  C        18.0376579449        9.5526268891        9.1028925062
  C        18.9826609399       10.1739244634        8.2622994400
  C        18.5983532372       10.5925370834        6.9564497650
  C        15.7280021563        8.7454263509        9.5532623066
  C        14.3378049393        9.0611402285        9.3164394380
  C        13.9943155883        9.9090283410        8.1245590613
  C        14.8943987578        9.5361182628        6.9298070404
  C        13.4489945802        8.6649022509       10.2497839190
  C        11.9620234414        8.9456509379       10.1262016275
  C        11.7064802561       10.0295302014        9.0544490800
  C        12.5275782600        9.7788432426        7.7910882810
  C        11.2417292202        7.6412567917        9.8216298993
  C        10.1306776155        7.5751871500        8.9154274717
  C         9.6403671085        8.7345999073        8.2377430991
  C        10.2213383628       10.0579082584        8.6918875082
  N         9.4317406785       10.7391391792        9.8474590852
  C         8.8284865319       12.0427734533        9.3590921119
  O        11.4098170137        9.5398322902       11.4258553866
  O        11.7119684475        6.5938318993       10.3711531223
  C         9.6725170648        6.2312850601        8.5485340461
  O        10.2690259184        5.1911270748        8.9600003549
  O         8.7250048858        8.7654630961        7.3927240159
  O        13.7503565507        7.9915169821       11.3530811789
  O        14.8364328018        8.1076690190        6.5683923077
  O        16.1181291483        7.9827397106       10.4979202118
  O        18.4297688362        9.1555876597       10.3397159618
  N         8.6155336214        6.0773555355        7.7549595540
  C         8.4068407569        9.8306298742       10.5062462268
  H        16.9382705909       10.8383250186        5.5399766221
  H        19.3161342797       11.1002239784        6.3154287254
  H        10.0207935883       10.6767908761        7.7841767788
  H        15.5538814245        7.6277942677        7.0782924269
  H        14.1981633145       10.9472839276        8.3682711702
  H        12.2613658135       10.5851930199        7.1002897757
  H        12.3123163924        8.7851129516        7.3702704388
  H        17.6786039576        8.5770318947       10.7188106568
  H        14.7824724189        7.8196328787       11.2269124624
  H         8.0716495483       10.3505825320       11.4237768086
  H         7.5235077257        9.7122036617        9.8611100416
  H         8.8897626589        8.8821267205       10.7836975602
  H         9.5871092944       12.7424759552        8.9663626025
  H         8.1385727875       11.7291198669        8.5556445146
  H         8.2799861582       12.5077788510       10.1947353348
  H         8.3737935186        5.1391275054        7.3298337944
  H         8.2684181193        6.9891843814        7.3868637274
  H        11.7819701624        8.9803565087       12.1725577419
  H        12.0098951362       11.0042908296        9.4895042145
  C        14.4279954893       10.2933113521        5.6890472341
  H        19.9773209039       10.2886541879        8.6847378660
  H        11.0065204504        5.6646177671        9.7347795744
  H        15.1229768835       10.1626541234        4.8611638404
  H        13.5093042971        9.8510199970        5.3127749673
  H        14.2731207307       11.3457768596        5.8958938149
  H        10.1574332603       10.8856513077       10.5950846942
      57
 i =       11, time =        5.500, E =      -288.0171074020
  C        17.2467017675       10.4560875450        6.5043719589
  C        16.3325596995        9.7818148355        7.3119749560
  C        16.6904165060        9.3807908303        8.6630174936
  C        18.0386811403        9.5533409802        9.1037327975
  C        18.9814849582       10.1740424939        8.2611570526
  C        18.5978462963       10.5932069221        6.9559111461
  C        15.7287886516        8.7448102556        9.5557308629
  C        14.3364763414        9.0590381277        9.3153703211
  C        13.9940968689        9.9092207829        8.1252393165
  C        14.8955262679        9.5376724949        6.9294013413
  C        13.4503824996        8.6624297232       10.2482156625
  C        11.9609256863        8.9462722121       10.1273405646
  C        11.7052392883       10.0278418037        9.0522726390
  C        12.5281634176        9.7766362779        7.7891484018
  C        11.2435491087        7.6395395515        9.8213590070
  C        10.1323145563        7.5719045377        8.9108141604
  C         9.6398169908        8.7331818575        8.2343270307
  C        10.2205908139       10.0574715721        8.6920572397
  N         9.4299358915       10.7382302823        9.8480129844
  C         8.8255986765       12.0466822289        9.3604018068
  O        11.4079858091        9.5396436793       11.4256272861
  O        11.7119108282        6.5931481787       10.3718067613
  C         9.6746908259        6.2365323095        8.5498600385
  O        10.2689651388        5.1902348545        8.9625572111
  O         8.7256909362        8.7651483616        7.3956779922
  O        13.7517159277        7.9926204832       11.3529154235
  O        14.8345140271        8.1089349288        6.5682815293
  O        16.1189637105        7.9857826725       10.4980949594
  O        18.4296327072        9.1517792403       10.3411987460
  N         8.6133089287        6.0772896798        7.7529954244
  C         8.4022538255        9.8331005653       10.5072525148
  H        16.9405120946       10.8416817333        5.5462158095
  H        19.3133085952       11.0969371510        6.3278926286
  H        10.0286725431       10.6821553797        7.8030725690
  H        15.5494747165        7.6330879855        7.0738349769
  H        14.2058294268       10.9577491182        8.3667035001
  H        12.2600418576       10.5950164077        7.1016609831
  H        12.3184001328        8.7776451202        7.3789476090
  H        17.7016034776        8.5870366690       10.7194481332
  H        14.7838372089        7.8253148691       11.2255398286
  H         8.0529206547       10.3441973899       11.4232478614
  H         7.5242837667        9.7113445858        9.8737967411
  H         8.8948955532        8.8880980409       10.7917418984
  H         9.5836423402       12.7339091998        8.9729016455
  H         8.1452850087       11.7264136607        8.5539448830
  H         8.2853000855       12.5123458648       10.2002399554
  H         8.3684403460        5.1423316925        7.3182937020
  H         8.2585191725        6.9937816025        7.3766808178
  H        11.7930305011        8.9936197397       12.1722565643
  H        12.0156166237       10.9953279158        9.4941300551
  C        14.4286486736       10.2906469080        5.6876353631
  H        19.9753897658       10.2910680972        8.6788043379
  H        11.0129861434        5.6569069379        9.7378051422
  H        15.1259612245       10.1519079773        4.8514941063
  H        13.5142794277        9.8485579396        5.3077867022
  H        14.2729731761       11.3681949100        5.8968943715
  H        10.1648343470       10.8963191357       10.5918281245
      57
 i =       12, time =        6.000, E =      -288.0147504837
  C        17.2486791499       10.4564291631        6.5039988349
  C        16.3344475590        9.7797094959        7.3085788070
  C        16.6928125406        9.3820783793        8.6634766691
  C        18.0396576514        9.5540116408        9.1045901784
  C        18.9801712076       10.1741873005        8.2598338637
  C        18.5971838292       10.5938328959        6.9556529163
  C        15.7296128490        8.7443220481        9.5579400675
  C        14.3353469059        9.0569588521        9.3142586451
  C        13.9939123393        9.9092684107        8.1259171046
  C        14.8967530483        9.5391363512        6.9288340248
  C        13.4514450286        8.6599411565       10.2468045261
  C        11.9598064310        8.9471320545       10.1286131485
  C        11.7039252505       10.0260591406        9.0501642110
  C        12.5286919682        9.7745214487        7.7872633251
  C        11.2453041891        7.6377734510        9.8210285794
  C        10.1340522171        7.5686212257        8.9061978825
  C         9.6392807494        8.7316638943        8.2311469096
  C        10.2198691833       10.0572311698        8.6921246510
  N         9.4281865459       10.7372935870        9.8486101016
  C         8.8226226879       12.0504512892        9.3617705275
  O        11.4063319963        9.5392874140       11.4253196231
  O        11.7117789132        6.5923548359       10.3724377094
  C         9.6766538224        6.2417909803        8.5510469131
  O        10.2691459814        5.1892730226        8.9653273500
  O         8.7263104124        8.7648386580        7.3985669878
  O        13.7531781483        7.9936974250       11.3527335410
  O        14.8326369047        8.1101864394        6.5682778582
  O        16.1197170382        7.9887879364       10.4983757417
  O        18.4295291057        9.1479885802       10.3426205297
  N         8.6109593366        6.0772695472        7.7508442581
  C         8.3976550223        9.8357047551       10.5084086192
  H        16.9429615770       10.8451062563        5.5518003421
  H        19.3112023252       11.0938931134        6.3398842783
  H        10.0372510354       10.6879812574        7.8227233505
  H        15.5431500544        7.6396518163        7.0680373638
  H        14.2137996862       10.9687028155        8.3650887773
  H        12.2585326021       10.6036783876        7.1023644097
  H        12.3244725227        8.7707414932        7.3870847815
  H        17.7247322027        8.5971728416       10.7197702038
  H        14.7846764054        7.8307295430       11.2251104920
  H         8.0346964798       10.3375591140       11.4222920103
  H         7.5253830114        9.7099611258        9.8856363084
  H         8.8993444120        8.8948488340       10.7992842175
  H         9.5805928485       12.7248493132        8.9795995712
  H         8.1519678246       11.7247640486        8.5526911514
  H         8.2907109024       12.5167256146       10.2051533398
  H         8.3641899684        5.1489208825        7.3087149618
  H         8.2487153578        6.9964508913        7.3662734180
  H        11.8033365751        9.0082127755       12.1700627695
  H        12.0210990521       10.9859487703        9.4984954282
  C        14.4293733977       10.2880203887        5.6861837001
  H        19.9739149661       10.2937390723        8.6722003221
  H        11.0194305276        5.6480698336        9.7402133353
  H        15.1293426587       10.1416012256        4.8421463085
  H        13.5180159497        9.8459196791        5.3029807804
  H        14.2730811082       11.3897546032        5.8974196452
  H        10.1707243343       10.9068215878       10.5874887195
      57
 i =       13, time =        6.500, E =      -288.0103000302
  C        17.2508369487       10.4566261215        6.5038249818
  C        16.3363603663        9.7777989691        7.3054845007
  C        16.6953041440        9.3833340579        8.6637510962
  C        18.0405761765        9.5546304888        9.1054598252
  C        18.9787221373       10.1743535213        8.2583443912
  C        18.5963318415       10.5943811406        6.9557208270
  C        15.7304674361        8.7439801836        9.5598565141
  C        14.3344396664        9.0549171048        9.3131019022
  C        13.9937860098        9.9092363072        8.1265945119
  C        14.8980650960        9.5404981605        6.9281064404
  C        13.4521534932        8.6574553533       10.2455618648
  C        11.9586751121        8.9482071774       10.1300039656
  C        11.7025544735       10.0241716548        9.0481511282
  C        12.5291541061        9.7725457348        7.7854357724
  C        11.2469746977        7.6359668458        9.8206329526
  C        10.1359031674        7.5653934615        8.9016166252
  C         9.6388052215        8.7300577408        8.2282490789
  C        10.2191900345       10.0571480686        8.6921580484
  N         9.4265035472       10.7363585754        9.8492701437
  C         8.8195587967       12.0540086470        9.3632163599
  O        11.4048518309        9.5387805804       11.4249110477
  O        11.7115827371        6.5914529593       10.3730495772
  C         9.6783686005        6.2469517492        8.5520647278
  O        10.2695564143        5.1882710254        8.9682868839
  O         8.7268277478        8.7645375512        7.4013473485
  O        13.7547362791        7.9947448092       11.3525401516
  O        14.8307700318        8.1114446177        6.5683556964
  O        16.1203858549        7.9917326166       10.4987758536
  O        18.4295788178        9.1443219291       10.3439149546
  N         8.6084974808        6.0773555778        7.7485139840
  C         8.3931350693        9.8384127615       10.5097561929
  H        16.9454965420       10.8487105424        5.5563522812
  H        19.3103585354       11.0915263355        6.3507928601
  H        10.0462510729       10.6946820136        7.8421412063
  H        15.5355327292        7.6470134083        7.0613374681
  H        14.2217990466       10.9792921274        8.3633202905
  H        12.2569610377       10.6106565505        7.1025838914
  H        12.3304583120        8.7644821732        7.3944850426
  H        17.7461870785        8.6060772014       10.7206616404
  H        14.7850823106        7.8357885808       11.2256546881
  H         8.0172020151       10.3309114633       11.4210379949
  H         7.5262091885        9.7079134451        9.8959252155
  H         8.9029272704        8.9024212287       10.8062417318
  H         9.5785057823       12.7158792709        8.9861293089
  H         8.1583537014       11.7242472715        8.5518215237
  H         8.2960568129       12.5208996464       10.2094436566
  H         8.3611390238        5.1586254765        7.3011884072
  H         8.2394132376        6.9966791589        7.3560521848
  H        11.8129949981        9.0238084984       12.1663130807
  H        12.0262877177       10.9764068489        9.5025493726
  C        14.4301924964       10.2855650125        5.6846791470
  H        19.9730400059       10.2966570906        8.6650390597
  H        11.0256110568        5.6382645704        9.7418590040
  H        15.1327658232       10.1319474466        4.8336686542
  H        13.5203427612        9.8431184261        5.2984138922
  H        14.2736656763       11.4087701342        5.8971121580
  H        10.1747685483       10.9169063607       10.5819981232
      57
 i =       14, time =        7.000, E =      -288.0049662139
  C        17.2531590616       10.4566727501        6.5038565256
  C        16.3382936987        9.7760910053        7.3027285351
  C        16.6978634666        9.3845469714        8.6638328126
  C        18.0414273691        9.5551888067        9.1063380431
  C        18.9771469261       10.1745355410        8.2567088691
  C        18.5952686763       10.5948250405        6.9561474164
  C        15.7313450445        8.7438004027        9.5614501179
  C        14.3337718379        9.0529273927        9.3119014855
  C        13.9937404488        9.9091849078        8.1272705801
  C        14.8994463781        9.5417468791        6.9272227083
  C        13.4524882680        8.6549938487       10.2444951464
  C        11.9575411367        8.9494698648       10.1314953271
  C        11.7011446244       10.0221715434        9.0462599872
  C        12.5295420093        9.7707503195        7.7836721549
  C        11.2485431092        7.6341279382        9.8201701116
  C        10.1378764423        7.5622788137        8.8971107990
  C         9.6384343069        8.7283800295        8.2256748646
  C        10.2185698622       10.0571781474        8.6922271892
  N         9.4248898854       10.7354530386        9.8500038338
  C         8.8164148431       12.0572861260        9.3647537816
  O        11.4035349620        9.5381475949       11.4243731262
  O        11.7113329946        6.5904469067       10.3736450714
  C         9.6798023225        6.2519037140        8.5528880191
  O        10.2701801215        5.1872590387        8.9714061273
  O         8.7272089824        8.7642481195        7.4039769750
  O        13.7563792499        7.9957591300       11.3523411349
  O        14.8288710945        8.1127367682        6.5684811268
  O        16.1209692538        7.9945950650       10.4993062493
  O        18.4299088843        9.1408959752       10.3450075083
  N         8.6059479973        6.0776119854        7.7460290779
  C         8.3887806396        9.8411956027       10.5113252623
  H        16.9480199380       10.8525662880        5.5595932774
  H        19.3112070967       11.0901934280        6.3601106146
  H        10.0553839366       10.7026825499        7.8603159967
  H        15.5274452527        7.6545707450        7.0543062174
  H        14.2295563468       10.9887298065        8.3613131995
  H        12.2554352867       10.6155158760        7.1024677958
  H        12.3362803667        8.7589289723        7.4009670860
  H        17.7640074760        8.6122609069       10.7231147925
  H        14.7851623651        7.8404111017       11.2271770264
  H         8.0006358093       10.3245154314       11.4196454021
  H         7.5262200567        9.7050785768        9.9040257624
  H         8.9055103936        8.9107733926       10.8125574185
  H         9.5778893290       12.7075548161        8.9921809848
  H         8.1641643771       11.7249041502        8.5512427791
  H         8.3011638980       12.5248661032       10.2131173681
  H         8.3592928284        5.1708724740        7.2956526969
  H         8.2309495062        6.9941494911        7.3463661371
  H        11.8221962357        9.0399766627       12.1614991740
  H        12.0311348539       10.9669753116        9.5062508782
  C        14.4311204130       10.2833829032        5.6831065559
  H        19.9728572032       10.2998003546        8.6574310781
  H        11.0312824461        5.6276724112        9.7426062996
  H        15.1359137261       10.1231410785        4.8265401247
  H        13.5212027838        9.8402083307        5.2941687157
  H        14.2748859987       11.4239159716        5.8957071831
  H        10.1767611916       10.9263506245       10.5754062856
      57
 i =       15, time =        7.500, E =      -288.0002192094
  C        17.2556827312       10.4565681074        6.5040904510
  C        16.3402914614        9.7745510984        7.3002752191
  C        16.7005264687        9.3857359611        8.6637176030
  C        18.0422252697        9.5556911584        9.1072457411
  C        18.9754201316       10.1747327684        8.2549090956
  C        18.5939612978       10.5951599175        6.9569621446
  C        15.7322613974        8.7437931099        9.5627316776
  C        14.3333399805        9.0509525500        9.3106311789
  C        13.9937954168        9.9091646152        8.1279582429
  C        14.9009158735        9.5429032259        6.9261650687
  C        13.4524439323        8.6525169678       10.2435819233
  C        11.9563842168        8.9509233094       10.1331076645
  C        11.6996776443       10.0200016640        9.0444688005
  C        12.5298596122        9.7691236754        7.7819380531
  C        11.2500341501        7.6322167592        9.8196284571
  C        10.1400299587        7.5592548567        8.8926065563
  C         9.6381985686        8.7266079400        8.2233957933
  C        10.2180079528       10.0572799331        8.6923974999
  N         9.4232989803       10.7345791017        9.8508323777
  C         8.8131275422       12.0603063852        9.3664317672
  O        11.4023330469        9.5374001123       11.4236573405
  O        11.7110336497        6.5893170905       10.3742415651
  C         9.6809610777        6.2566635340        8.5535151782
  O        10.2710152234        5.1862407779        8.9747327668
  O         8.7274327640        8.7639659041        7.4064835511
  O        13.7581358806        7.9967622601       11.3521383688
  O        14.8268407410        8.1141272451        6.5686186662
  O        16.1214827239        7.9974282364       10.4999909399
  O        18.4306417309        9.1377318014       10.3458546594
  N         8.6032808642        6.0781131484        7.7433650774
  C         8.3845548831        9.8440983290       10.5131732012
  H        16.9505359325       10.8567942851        5.5614444998
  H        19.3140338175       11.0900997342        6.3677166509
  H        10.0646108467       10.7125746600        7.8767668893
  H        15.5196249121        7.6618387612        7.0474125828
  H        14.2370158899       10.9965739913        8.3589585814
  H        12.2540024252       10.6180344204        7.1021103443
  H        12.3420111528        8.7539907120        7.4065279391
  H        17.7768529892        8.6145270860       10.7281059454
  H        14.7850315885        7.8446415506       11.2297065764
  H         7.9847496859       10.3184761487       11.4182529380
  H         7.5250006303        9.7012828626        9.9096150932
  H         8.9070719168        8.9200005234       10.8183610188
  H         9.5791490928       12.7001388696        8.9976463452
  H         8.1692685525       11.7267720207        8.5508276647
  H         8.3059825600       12.5287386586       10.2163042444
  H         8.3585310092        5.1851435610        7.2917694528
  H         8.2233662384        6.9886610296        7.3372436288
  H        11.8314338362        9.0566441441       12.1560910480
  H        12.0357194985       10.9576900690        9.5096579116
  C        14.4321862584       10.2814922000        5.6814093860
  H        19.9733997252       10.3032179361        8.6492778895
  H        11.0363439148        5.6162074849        9.7423416750
  H        15.1386056807       10.1151300141        4.8209735814
  H        13.5206632759        9.8372069071        5.2902481478
  H        14.2768814234       11.4345803111        5.8929811197
  H        10.1766647936       10.9352082299       10.5677003780
      57
 i =       16, time =        8.000, E =      -287.9974757648
  C        17.2583632144       10.4563153785        6.5045095243
  C        16.3423347541        9.7731983301        7.2981709581
  C        16.7032454807        9.3868804676        8.6634023904
  C        18.0429591454        9.5561239672        9.1081779485
  C        18.9735737450       10.1749392884        8.2529835742
  C        18.5924326533       10.5953814941        6.9581603826
  C        15.7332047191        8.7439723547        9.5636644638
  C        14.3331557864        9.0490169503        9.3093066474
  C        13.9939690310        9.9092170878        8.1286453611
  C        14.9024479561        9.5439492246        6.9249461402
  C        13.4520139186        8.6500646907       10.2428290320
  C        11.9552196686        8.9525273294       10.1348128033
  C        11.6981811559       10.0176721607        9.0428144729
  C        12.5301014145        9.7677012822        7.7802588923
  C        11.2514261965        7.6302508629        9.8190146415
  C        10.1423560333        7.5563956592        8.8881730971
  C         9.6381343170        8.7247760536        8.2214567460
  C        10.2175199021       10.0574182421        8.6927177311
  N         9.4217260932       10.7337644219        9.8517445689
  C         8.8097470196       12.0630018179        9.3682423487
  O        11.4012350871        9.5365721514       11.4227303105
  O        11.7106967057        6.5880788231       10.3748367834
  C         9.6818104071        6.2610952756        8.5539231791
  O        10.2720363900        5.1852510368        8.9782115968
  O         8.7274704862        8.7636946622        7.4088158731
  O        13.7599802101        7.9977436259       11.3519411130
  O        14.8246374875        8.1156396565        6.5687279259
  O        16.1219252542        8.0001962754       10.5008355319
  O        18.4318468476        9.1349257473       10.3464001091
  N         8.6005584334        6.0789250198        7.7405927447
  C         8.3805386283        9.8470794443       10.5152894783
  H        16.9530106319       10.8613331437        5.5618686164
  H        19.3188661024       11.0913325620        6.3733935756
  H        10.0736373223       10.7245694644        7.8906117340
  H        15.5130934772        7.6680812914        7.0413607641
  H        14.2439024263       11.0022218379        8.3562447484
  H        12.2527314452       10.6179577488        7.1015560281
  H        12.3475423730        8.7497380164        7.4109833278
  H        17.7834563933        8.6119968563       10.7361713784
  H        14.7848074222        7.8483907020       11.2331992810
  H         7.9697928679       10.3130993672       11.4170462374
  H         7.5223381289        9.6964867304        9.9122926083
  H         8.9075680674        8.9298468657       10.8236161400
  H         9.5825494881       12.6940262273        9.0023038216
  H         8.1733651677       11.7298387905        8.5504548255
  H         8.3103026055       12.5325188009       10.2190479986
  H         8.3587061554        5.2002662391        7.2892251220
  H         8.2168797439        6.9803122623        7.3289337344
  H        11.8409593148        9.0732014888       12.1507744986
  H        12.0399698881       10.9488781679        9.5127145666
  C        14.4333787565       10.2799526283        5.6795824982
  H        19.9746403982       10.3068463469        8.6407118160
  H        11.0405249889        5.6041299990        9.7409446759
  H        15.1406297673       10.1081075159        4.8172964433
  H        13.5188743177        9.8342582876        5.2868126977
  H        14.2797021722       11.4400047657        5.8888339247
  H        10.1745229009       10.9432811871       10.5591946769
      57
 i =       17, time =        8.500, E =      -287.9972391150
  C        17.2611520072       10.4559248708        6.5050820904
  C        16.3444072988        9.7720451028        7.2964460492
  C        16.7059765938        9.3879626302        8.6628901251
  C        18.0436232297        9.5564756499        9.1091331096
  C        18.9716442033       10.1751501686        8.2509722716
  C        18.5907287002       10.5955030281        6.9597136122
  C        15.7341656189        8.7443474766        9.5642227280
  C        14.3332208435        9.0471380415        9.3079446917
  C        13.9942742263        9.9093709882        8.1293178922
  C        14.9040194691        9.5448720466        6.9235803169
  C        13.4512059941        8.6476717125       10.2422348449
  C        11.9540596715        8.9542408533       10.1365844187
  C        11.6966804739       10.0151948698        9.0413265997
  C        12.5302667186        9.7665010374        7.7786590637
  C        11.2527061989        7.6282430028        9.8183381060
  C        10.1448465359        7.5537619057        8.8838670983
  C         9.6382678895        8.7229189775        8.2198840395
  C        10.2171143018       10.0575720805        8.6932129905
  N         9.4201535567       10.7330300674        9.8527212727
  C         8.8063323132       12.0653328221        9.3701699961
  O        11.4002244229        9.5356954863       11.4215629499
  O        11.7103336425        6.5867490546       10.3754293167
  C         9.6823279893        6.2650863927        8.5540981864
  O        10.2732145945        5.1843198395        8.9817902405
  O         8.7273019857        8.7634365050        7.4109351764
  O        13.7618873145        7.9986950542       11.3517589616
  O        14.8222239893        8.1172926276        6.5687748247
  O        16.1222994214        8.0028729802       10.5018435312
  O        18.4335264283        9.1325116749       10.3466309563
  N         8.5978475773        6.0801050615        7.7377924923
  C         8.3767745988        9.8501049252       10.5176449210
  H        16.9554583940       10.8660676246        5.5609927680
  H        19.3254654238       11.0937916873        6.3771731685
  H        10.0822453776       10.7386686928        7.9013137822
  H        15.5087125157        7.6726829780        7.0367349701
  H        14.2500009851       11.0052776724        8.3531944088
  H        12.2516556855       10.6152018249        7.1007937606
  H        12.3527880727        8.7462089539        7.4142042361
  H        17.7836466568        8.6046602897       10.7472218429
  H        14.7846066747        7.8516008354       11.2375805000
  H         7.9559394707       10.3086532078       11.4161901106
  H         7.5182836736        9.6907117610        9.9119252102
  H         8.9070325575        8.9399923696       10.8283413589
  H         9.5881206049       12.6894091133        9.0060553345
  H         8.1762081780       11.7340585342        8.5500030771
  H         8.3139421871       12.5362273499       10.2214267278
  H         8.3595887134        5.2148908309        7.2875564153
  H         8.2115712230        6.9694534451        7.3215553755
  H        11.8510469335        9.0891182657       12.1461990813
  H        12.0438295955       10.9408159122        9.5153771285
  C        14.4346771858       10.2787899479        5.6776220225
  H        19.9764801840       10.3106151916        8.6318408181
  H        11.0435967968        5.5916848668        9.7383303334
  H        15.1418669503       10.1021962412        4.8156745632
  H        13.5160902805        9.8315221154        5.2840210162
  H        14.2833473020       11.4398390054        5.8832495128
  H        10.1705470803       10.9504554129       10.5503041747
      57
 i =       18, time =        9.000, E =      -287.9989338849
  C        17.2640243818       10.4554081810        6.5057714964
  C        16.3465139412        9.7710891749        7.2951030158
  C        16.7087047978        9.3889764621        8.6621831241
  C        18.0442220491        9.5567393250        9.1101212606
  C        18.9696530939       10.1753635367        8.2488965744
  C        18.5888982059       10.5955533250        6.9615897124
  C        15.7351457437        8.7449280562        9.5643934539
  C        14.3335301497        9.0453103210        9.3065505286
  C        13.9947219835        9.9096429575        8.1299661115
  C        14.9056246084        9.5456709084        6.9220699220
  C        13.4500307043        8.6453462940       10.2417863036
  C        11.9529031606        8.9560394124       10.1384148206
  C        11.6951849232       10.0125608922        9.0400157268
  C        12.5303603221        9.7655144441        7.7771482228
  C        11.2538796312        7.6261832912        9.8176046307
  C        10.1475154627        7.5513779100        8.8796955216
  C         9.6386178758        8.7210535170        8.2186743815
  C        10.2167895845       10.0577415346        8.6938861690
  N         9.4185386186       10.7323842227        9.8537456425
  C         8.8029197228       12.0673055799        9.3722093873
  O        11.3992751188        9.5347871758       11.4201243013
  O        11.7099516554        6.5853333733       10.3760233559
  C         9.6825045871        6.2685828411        8.5540353858
  O        10.2745303236        5.1834633363        8.9854524173
  O         8.7269130807        8.7631897494        7.4128337757
  O        13.7638515721        7.9996188501       11.3515999534
  O        14.8195556758        8.1191082555        6.5687388978
  O        16.1226133930        8.0054644406       10.5030265828
  O        18.4356328215        9.1304420210       10.3465801716
  N         8.5951925674        6.0817065816        7.7350243012
  C         8.3732357938        9.8531750910       10.5202162363
  H        16.9579560619       10.8708815345        5.5590637514
  H        19.3334340847       11.0972443644        6.3793218937
  H        10.0903744690       10.7547559564        7.9088027158
  H        15.5069850402        7.6752913618        7.0338526036
  H        14.2552115968       11.0055704097        8.3498338540
  H        12.2507630494       10.6098048538        7.0997477961
  H        12.3577302660        8.7433882166        7.4161366118
  H        17.7783029064        8.5932910623       10.7606203872
  H        14.7845359424        7.8542699725       11.2427949550
  H         7.9431794194       10.3053228462       11.4158049549
  H         7.5131053811        9.6839876732        9.9086231366
  H         8.9055555404        8.9501644822       10.8326417629
  H         9.5957095419       12.6862406305        9.0089571496
  H         8.1776371255       11.7394078217        8.5493645941
  H         8.3167848661       12.5399291740       10.2235563302
  H         8.3609192840        5.2277591456        7.2862126699
  H         8.2073470187        6.9565610630        7.3150319607
  H        11.8620217561        9.1041429321       12.1428369975
  H        12.0472848381       10.9336485387        9.5176297793
  C        14.4360658322       10.2779917123        5.6755088965
  H        19.9787818136       10.3144841434        8.6226691466
  H        11.0454030160        5.5789821193        9.7344236186
  H        15.1423007778       10.0974033461        4.8161109130
  H        13.5126019285        9.8291352806        5.2819974833
  H        14.2878087398       11.4340751529        5.8762272422
  H        10.1650494137       10.9567571422       10.5414404897
      57
 i =       19, time =        9.500, E =      -288.0014116397
  C        17.2669452075       10.4547805249        6.5065334088
  C        16.3486534381        9.7703315639        7.2941443490
  C        16.7114083095        9.3899128179        8.6612873201
  C        18.0447609666        9.5569074750        9.1111510339
  C        18.9676304750       10.1755776566        8.2467843939
  C        18.5870079370       10.5955704353        6.9637410163
  C        15.7361452385        8.7457209189        9.5641648364
  C        14.3340747834        9.0435312495        9.3051349631
  C        13.9953186143        9.9100366068        8.1305757480
  C        14.9072547489        9.5463431584        6.9204214241
  C        13.4485070458        8.6431024580       10.2414693696
  C        11.9517513914        8.9578942810       10.1402924313
  C        11.6937076830       10.0097722662        9.0388951491
  C        12.5303893581        9.7647255258        7.7757433638
  C        11.2549521456        7.6240654708        9.8168241675
  C        10.1503681650        7.5492682181        8.8756737210
  C         9.6391945507        8.7192026483        8.2178207682
  C        10.2165412364       10.0579469060        8.6947143785
  N         9.4168357602       10.7318332052        9.8547920875
  C         8.7995649016       12.0689348430        9.3743421079
  O        11.3983702051        9.5338579051       11.4183992475
  O        11.7095579382        6.5838423370       10.3766209889
  C         9.6823331818        6.2715324181        8.5537326402
  O        10.2759595362        5.1826961201        8.9891724166
  O         8.7262948694        8.7629524915        7.4145043823
  O        13.7658625559        8.0005147707       11.3514730389
  O        14.8166178203        8.1210887156        6.5686166669
  O        16.1228747809        8.0079723260       10.5043928397
  O        18.4380708905        9.1286386365       10.3463090343
  N         8.5926481539        6.0837566585        7.7323590231
  C         8.3698818544        9.8562842602       10.5229609623
  H        16.9605994709       10.8756101064        5.5564111142
  H        19.3422065719       11.1013475435        6.3802181257
  H        10.0979949610       10.7724289672        7.9132821352
  H        15.5080227188        7.6758090712        7.0327684871
  H        14.2594613806       11.0030841796        8.3462281144
  H        12.2500123895       10.6019276033        7.0982867350
  H        12.3623461118        8.7412636333        7.4167434124
  H        17.7689571254        8.5792386832       10.7752405842
  H        14.7846900918        7.8564029459       11.2487603746
  H         7.9315197949       10.3032739962       11.4159702991
  H         7.5072867330        9.6764168339        9.9026848335
  H         8.9032694191        8.9600243342       10.8366345055
  H         9.6049487405       12.6843339915        9.0111481008
  H         8.1775343263       11.7458501966        8.5484641107
  H         8.3187301416       12.5436758503       10.2255419729
  H         8.3624500032        5.2376609688        7.2846715060
  H         8.2040242910        6.9423467937        7.3091962913
  H        11.8740744906        9.1181239156       12.1409700181
  H        12.0503060225       10.9274993356        9.5194414599
  C        14.4375202417       10.2775286160        5.6732344923
  H        19.9813661761       10.3183963933        8.6132162000
  H        11.0458163489        5.5661579330        9.7291878796
  H        15.1419925454       10.0937113179        4.8184924702
  H        13.5087324474        9.8272379438        5.2808654573
  H        14.2930345590       11.4229805317        5.8678356540
  H        10.1584567732       10.9622429867       10.5331073095
      57
 i =       20, time =       10.000, E =      -288.0035795528
  C        17.2698730228       10.4540594121        6.5073195147
  C        16.3508203137        9.7697744694        7.2935693484
  C        16.7140619693        9.3907608958        8.6602125673
  C        18.0452468996        9.5569733678        9.1122291411
  C        18.9656115833       10.1757907351        8.2446681215
  C        18.5851345960       10.5955976487        6.9661096048
  C        15.7371636501        8.7467290357        9.5635294676
  C        14.3348412943        9.0417995045        9.3037127630
  C        13.9960652040        9.9105421519        8.1311290068
  C        14.9088999571        9.5468863423        6.9186448466
  C        13.4466627168        8.6409571005       10.2412683387
  C        11.9506070454        8.9597738229       10.1422027950
  C        11.6922643163       10.0068404643        9.0379785974
  C        12.5303636163        9.7641093826        7.7744664478
  C        11.2559309789        7.6218857237        9.8160098321
  C        10.1534026682        7.5474535345        8.8718203126
  C         9.6399998639        8.7173928316        8.2173105437
  C        10.2163619139       10.0582256114        8.6956541809
  N         9.4149981170       10.7313808361        9.8558292356
  C         8.7963346739       12.0702438577        9.3765402309
  O        11.3975030980        9.5329102332       11.4163917471
  O        11.7091593225        6.5822907440       10.3772229858
  C         9.6818123267        6.2738918691        8.5531924199
  O        10.2774739656        5.1820299561        8.9929185084
  O         8.7254453408        8.7627222743        7.4159428569
  O        13.7679070342        8.0013811612       11.3513875569
  O        14.8134278289        8.1232151644        6.5684227645
  O        16.1230911249        8.0103971061       10.5059467065
  O        18.4407264909        9.1270128571       10.3458911391
  N         8.5902723060        6.0862434927        7.7298682474
  C         8.3666612945        9.8594230080       10.5258235030
  H        16.9634925797       10.8800607203        5.5534120190
  H        19.3511239046       11.1056965591        6.3803035722
  H        10.1051031986       10.7910465324        7.9151920109
  H        15.5115058224        7.6744200608        7.0332532157
  H        14.2627159683       10.9979708031        8.3424768395
  H        12.2493336318       10.5918527774        7.0962300511
  H        12.3666147929        8.7398220527        7.4160144093
  H        17.7573649673        8.5640691934       10.7897486094
  H        14.7851484267        7.8580171631       11.2553686134
  H         7.9209712555       10.3026376157       11.4167138182
  H         7.5014578341        9.6681647669        9.8945657448
  H         8.9003379891        8.9692019615       10.8404472835
  H         9.6152989978       12.6833940688        9.0128326127
  H         8.1758409425       11.7533398486        8.5472696450
  H         8.3197062296       12.5475033994       10.2274704591
  H         8.3639914873        5.2436347810        7.2825312425
  H         8.2013254375        6.9277391024        7.3037787340
  H        11.8872263317        9.1310430288       12.1406322906
  H        12.0528517922       10.9224523669        9.5207682433
  C        14.4390106293       10.2773515542        5.6708000629
  H        19.9840287930       10.3222843068        8.6035146636
  H        11.0447521276        5.5533587137        9.7226304294
  H        15.1410836926       10.0910662848        4.8225840781
  H        13.5048108618        9.8259572974        5.2807299229
  H        14.2989285003       11.4071355737        5.8582137177
  H        10.1512767322       10.9670008465       10.5258557835
      57
 i =       21, time =       10.500, E =      -288.0047212511
  C        17.2727671844       10.4532623094        6.5080824363
  C        16.3530086120        9.7694195857        7.2933719558
  C        16.7166424603        9.3915102024        8.6589711120
  C        18.0456895543        9.5569316807        9.1133619550
  C        18.9636316236       10.1760010576        8.2425802129
  C        18.5833544843       10.5956792189        6.9686355197
  C        15.7382015222        8.7479518160        9.5624856654
  C        14.3358128957        9.0401122184        9.3022994664
  C        13.9969581710        9.9111369480        8.1316060710
  C        14.9105517749        9.5472995036        6.9167508844
  C        13.4445314040        8.6389256713       10.2411657849
  C        11.9494722078        8.9616471067       10.1441319103
  C        11.6908699003       10.0037817205        9.0372775710
  C        12.5302954216        9.7636319575        7.7733410462
  C        11.2568261944        7.6196396767        9.8151768921
  C        10.1566142581        7.5459460218        8.8681498049
  C         9.6410278691        8.7156504025        8.2171234515
  C        10.2162425066       10.0586261239        8.6966504082
  N         9.4129782046       10.7310283585        9.8568247429
  C         8.7932947237       12.0712639068        9.3787725688
  O        11.3966769698        9.5319377868       11.4141227555
  O        11.7087619932        6.5806944968       10.3778295026
  C         9.6809452308        6.2756342625        8.5524206013
  O        10.2790432764        5.1814711722        8.9966591287
  O         8.7243671448        8.7624957630        7.4171513643
  O        13.7699727613        8.0022165183       11.3513527997
  O        14.8100277246        8.1254544164        6.5681866810
  O        16.1232701031        8.0127427120       10.5076902922
  O        18.4434966197        9.1254804803       10.3453969635
  N         8.5881169712        6.0891107571        7.7276113380
  C         8.3635131025        9.8625826576       10.5287453383
  H        16.9667383538       10.8840390014        5.5504474852
  H        19.3595212552       11.1098808026        6.3800306304
  H        10.1117180308       10.8098316452        7.9151316618
  H        15.5167485409        7.6715486898        7.0348404990
  H        14.2649899982       10.9905480126        8.3387060098
  H        12.2486298081       10.5799602720        7.0933553573
  H        12.3705257532        8.7390428308        7.4139691282
  H        17.7451440853        8.5492450596       10.8028703975
  H        14.7859730544        7.8591465102       11.2624956324
  H         7.9115317717       10.3035009069       11.4180077000
  H         7.4963036450        9.6594346821        9.8848166406
  H         8.8969370948        8.9773436174       10.8442159255
  H         9.6261267848       12.6830620661        9.0142555690
  H         8.1725640196       11.7618340377        8.5457997878
  H         8.3196800778       12.5514318102       10.2294031522
  H         8.3654601280        5.2451650249        7.2796042466
  H         8.1988948444        6.9138024476        7.2984158336
  H        11.9013321985        9.1430285885       12.1415990396
  H        12.0548756474       10.9185396403        9.5215581261
  C        14.4405069549       10.2773888873        5.6682129880
  H        19.9865630802       10.3260792753        8.5935998941
  H        11.0421899247        5.5407231669        9.7148109909
  H        15.1397916560       10.0893701426        4.8280383065
  H        13.5011411691        9.8253930844        5.2816643294
  H        14.3053560386       11.3874497891        5.8475600687
  H        10.1440426172       10.9711456769       10.5202264110
      57
 i =       22, time =       11.000, E =      -288.0045080054
  C        17.2756193182       10.4523967649        6.5087866230
  C        16.3552346135        9.7692656236        7.2935411675
  C        16.7191551795        9.3921579365        8.6575635872
  C        18.0461057135        9.5567777705        9.1145667635
  C        18.9617038947       10.1762087195        8.2405315300
  C        18.5817199624       10.5958580711        6.9712874248
  C        15.7392709152        8.7493983914        9.5610250766
  C        14.3369809908        9.0384482455        9.3008963144
  C        13.9979991796        9.9117922025        8.1319898452
  C        14.9122202681        9.5475865724        6.9147305766
  C        13.4421285750        8.6370014619       10.2411430289
  C        11.9483369704        8.9635035902       10.1460862551
  C        11.6895246706       10.0005844721        9.0367950862
  C        12.5301981584        9.7632478887        7.7723807076
  C        11.2576596679        7.6172985964        9.8143333594
  C        10.1600292780        7.5447351106        8.8646357250
  C         9.6422770616        8.7139837014        8.2172323966
  C        10.2161726747       10.0592058227        8.6976544576
  N         9.4107102928       10.7307727910        9.8577589260
  C         8.7904736634       12.0720395081        9.3810305075
  O        11.3958958765        9.5309173266       11.4116029219
  O        11.7083669864        6.5790538273       10.3784467767
  C         9.6797294637        6.2767631642        8.5514174333
  O        10.2806506713        5.1810153420        9.0004005790
  O         8.7230557945        8.7622665946        7.4181488921
  O        13.7720702636        8.0030281014       11.3513775664
  O        14.8064384125        8.1277887260        6.5679443421
  O        16.1234209364        8.0150403765       10.5096420151
  O        18.4463263301        9.1239556200       10.3448795365
  N         8.5862030970        6.0922886674        7.7256074448
  C         8.3603421921        9.8657867328       10.5317006297
  H        16.9704625455       10.8874025632        5.5478375784
  H        19.3668697258       11.1135649554        6.3798141589
  H        10.1179306869       10.8281476118        7.9137567344
  H        15.5228973194        7.6677349222        7.0369434990
  H        14.2663656550       10.9812076880        8.3350267921
  H        12.2477752604       10.5665743405        7.0893766011
  H        12.3741160875        8.7388918282        7.4106271861
  H        17.7334708477        8.5358162029       10.8136605601
  H        14.7872147091        7.8598495663       11.2700794291
  H         7.9031015750       10.3059244549       11.4197862739
  H         7.4924406614        9.6503595800        9.8739209363
  H         8.8931975118        8.9842209291       10.8481121284
  H         9.6368815858       12.6829621550        9.0156867642
  H         8.1677340364       11.7713873929        8.5441108815
  H         8.3186541379       12.5555001791       10.2313874847
  H         8.3669108820        5.2422655983        7.2759309679
  H         8.1963122137        6.9015143143        7.2926301148
  H        11.9162456918        9.1544382599       12.1434430660
  H        12.0563451396       10.9157102481        9.5217577791
  C        14.4419968559       10.2775457941        5.6654586667
  H        19.9888029470       10.3297530712        8.5834113546
  H        11.0381550908        5.5282602328        9.7057677410
  H        15.1383871328       10.0884702095        4.8344717849
  H        13.4979455805        9.8256079186        5.2837189006
  H        14.3122113259       11.3649713741        5.8360188476
  H        10.1371818068       10.9748383025       10.5166502148
      57
 i =       23, time =       11.500, E =      -288.0030014894
  C        17.2783748302       10.4514822459        6.5093901068
  C        16.3574758727        9.7693160768        7.2940631500
  C        16.7215637973        9.3926893484        8.6560148927
  C        18.0465068920        9.5565102003        9.1158388121
  C        18.9598728888       10.1764094588        8.2385687152
  C        18.5803034840       10.5961703905        6.9739935639
  C        15.7403661647        8.7510508935        9.5591665855
  C        14.3383166360        9.0368151019        9.2995288218
  C        13.9991689353        9.9124562133        8.1322538433
  C        14.9138879433        9.5477465139        6.9126090581
  C        13.4395127440        8.6352108219       10.2411825271
  C        11.9472109464        8.9653011072       10.1480386490
  C        11.6882519899        9.9972949848        9.0365426516
  C        12.5300877708        9.7629152144        7.7716171026
  C        11.2584400036        7.6148733331        9.8135028555
  C        10.1636133402        7.5438269122        8.8613113536
  C         9.6437219563        8.7124301461        8.2176065405
  C        10.2161440669       10.0600118855        8.6986026864
  N         9.4081733768       10.7306173457        9.8586018851
  C         8.7879410174       12.0725996200        9.3832681570
  O        11.3951848091        9.5298392956       11.4088936087
  O        11.7079814858        6.5773975945       10.3790701484
  C         9.6781837564        6.2772702660        8.5502017472
  O        10.2822482232        5.1806612306        9.0040813233
  O         8.7215311100        8.7620318095        7.4189391828
  O        13.7741754374        8.0038090569       11.3514704822
  O        14.8027457528        8.1301580304        6.5677385084
  O        16.1235493642        8.0172835138       10.5117855871
  O        18.4491313446        9.1223954205       10.3443859954
  N         8.5845749430        6.0956211455        7.7238920742
  C         8.3571131341        9.8690017423       10.5346184593
  H        16.9747103750       10.8899684546        5.5458949411
  H        19.3725924041       11.1164033596        6.3800111207
  H        10.1237152696       10.8450530856        7.9117220644
  H        15.5289251529        7.6636273589        7.0389058468
  H        14.2669376289       10.9706328864        8.3316365287
  H        12.2466450375       10.5522818500        7.0840536080
  H        12.3773647227        8.7393365589        7.4060779696
  H        17.7233852076        8.5247809994       10.8212094737
  H        14.7888862467        7.8601816897       11.2779179136
  H         7.8957374682       10.3099045885       11.4219107771
  H         7.4904926072        9.6412340058        9.8625354981
  H         8.8892835784        8.9895471046       10.8522275337
  H         9.6468480328       12.6827451892        9.0173584042
  H         8.1615072511       11.7819046008        8.5423374936
  H         8.3166767161       12.5596538795       10.2333998032
  H         8.3684847785        5.2354710268        7.2718594970
  H         8.1932188742        6.8920110165        7.2860428581
  H        11.9314595397        9.1654844442       12.1455719124
  H        12.0571933774       10.9139325920        9.5212990035
  C        14.4434464276       10.2777000114        5.6625727441
  H        19.9905697562       10.3332161948        8.5730746333
  H        11.0328247051        5.5162068638        9.6957634842
  H        15.1372187398       10.0882015911        4.8413220381
  H        13.4954488084        9.8266307731        5.2868794087
  H        14.3192342954       11.3414801519        5.8239829120
  H        10.1311476326       10.9781506595       10.5155286194
      57
 i =       24, time =       12.000, E =      -288.0006538506
  C        17.2810048577       10.4505291113        6.5098648591
  C        16.3597252606        9.7695724323        7.2949203810
  C        16.7238533998        9.3930953624        8.6543418441
  C        18.0469093116        9.5561288757        9.1171789106
  C        18.9581648843       10.1765995244        8.2367229425
  C        18.5791520410       10.5966466063        6.9767069377
  C        15.7414892820        8.7528962754        9.5569271431
  C        14.3397968474        9.0352083662        9.2982114830
  C        14.0004508831        9.9130714495        8.1323736348
  C        14.9155502389        9.5477823761        6.9103978312
  C        13.4367296542        8.6335641466       10.2412671111
  C        11.9460955936        8.9670120582       10.1499758536
  C        11.6870643092        9.9939402115        9.0365247534
  C        12.5299796133        9.7625884541        7.7710717136
  C        11.2591832113        7.6123589739        9.8127032695
  C        10.1673526911        7.5432103793        8.8581810219
  C         9.6453403195        8.7110140456        8.2182110598
  C        10.2161485170       10.0610873377        8.6994458613
  N         9.4053437262       10.7305653332        9.8593411395
  C         8.7857315445       12.0729780271        9.3854593197
  O        11.3945665347        9.5286868618       11.4060432110
  O        11.7076091556        6.5757430799       10.3796993524
  C         9.6763236323        6.2771708576        8.5487885327
  O        10.2837942986        5.1803980123        9.0076631998
  O         8.7198075027        8.7617864450        7.4195376465
  O        13.7762805863        8.0045587316       11.3516394061
  O        14.7990067414        8.1325215308        6.5676071055
  O        16.1236614434        8.0194845121       10.5141140513
  O        18.4518669798        9.1207619782       10.3439451338
  N         8.5832470450        6.0989600659        7.7224631019
  C         8.3537781674        9.8722136356       10.5374578626
  H        16.9795230107       10.8916157253        5.5448325912
  H        19.3762918777       11.1181577324        6.3808926752
  H        10.1290807209       10.8598261156        7.9096073503
  H        15.5339089622        7.6598134498        7.0401371694
  H        14.2668549245       10.9595719162        8.3287207096
  H        12.2451095362       10.5375862505        7.0771407663
  H        12.3802838240        8.7403309568        7.4004160784
  H        17.7155272718        8.5167505739       10.8249498963
  H        14.7909864612        7.8602165209       11.2858502724
  H         7.8894323263       10.3154131677       11.4242161954
  H         7.4909308965        9.6322822759        9.8512004154
  H         8.8852896091        8.9931909813       10.8566568054
  H         9.6554586508       12.6821133795        9.0194799998
  H         8.1540616890       11.7933553604        8.5406457448
  H         8.3138291105       12.5638411390       10.2353936873
  H         8.3704042104        5.2257128144        7.2678974390
  H         8.1893365426        6.8860981490        7.2783258402
  H        11.9465146053        9.1764702474       12.1473520646
  H        12.0573674519       10.9131178786        9.5201175509
  C        14.4448390547       10.2777072853        5.6595746852
  H        19.9917455514       10.3364124653        8.5626591476
  H        11.0264694819        5.5047298340        9.6850975367
  H        15.1366558702       10.0883625849        4.8480247343
  H        13.4937796588        9.8284473442        5.2910983328
  H        14.3261813461       11.3189273759        5.8118109124
  H        10.1261873540       10.9811393189       10.5170646469
      57
 i =       25, time =       12.500, E =      -287.9982515525
  C        17.2834724170       10.4495494636        6.5101906232
  C        16.3619627211        9.7700339826        7.2960866226
  C        16.7260002673        9.3933658338        8.6525719159
  C        18.0473279262        9.5556382782        9.1185766906
  C        18.9566101357       10.1767729773        8.2350343537
  C        18.5783032364       10.5973063504        6.9793727953
  C        15.7426358297        8.7549058127        9.5543443194
  C        14.3413888371        9.0336329684        9.2969644811
  C        14.0018177714        9.9135700168        8.1323242468
  C        14.9171943009        9.5476991078        6.9081213211
  C        13.4338434286        8.6320786780       10.2413805364
  C        11.9449986414        8.9686009188       10.1518738255
  C        11.6859790484        9.9905679408        9.0367422847
  C        12.5298882904        9.7622275472        7.7707629753
  C        11.2599016159        7.6097659468        9.8119567317
  C        10.1712094810        7.5428704316        8.8552629559
  C         9.6470967908        8.7097659616        8.2190046859
  C        10.2161786327       10.0624575850        8.7001403570
  N         9.4022293103       10.7306234395        9.8599734200
  C         8.7838762645       12.0732038553        9.3875708122
  O        11.3940670086        9.5274522676       11.4031152823
  O        11.7072552393        6.5741160101       10.3803305608
  C         9.6741798937        6.2764938386        8.5472034144
  O        10.2852327902        5.1802102826        9.0110849006
  O         8.7179125732        8.7615267228        7.4199597816
  O        13.7783675744        8.0052727874       11.3518901089
  O        14.7952899816        8.1348320622        6.5675816951
  O        16.1237614476        8.0216472151       10.5166029870
  O        18.4544896281        9.1190398910       10.3435753257
  N         8.5822238546        6.1021492138        7.7213041765
  C         8.3503219375        9.8753864258       10.5401727587
  H        16.9848799824       10.8922594045        5.5447733562
  H        19.3776955825       11.1186719793        6.3826283832
  H        10.1339943860       10.8717972651        7.9078999823
  H        15.5370563488        7.6568031874        7.0401525561
  H        14.2662998242       10.9489199726        8.3264858882
  H        12.2430650667       10.5230352975        7.0684885847
  H        12.3828751073        8.7418103729        7.3937925676
  H        17.7103238124        8.5121299114       10.8245379058
  H        14.7934812407        7.8600376294       11.2936626848
  H         7.8842097751       10.3223565110       11.4264994768
  H         7.4940741396        9.6237598869        9.8404479405
  H         8.8812769195        8.9951236768       10.8614378757
  H         9.6622048724       12.6808446535        9.0222028588
  H         8.1456590105       11.8056395180        8.5392407126
  H         8.3102420955       12.5679633676       10.2372804415
  H         8.3728995267        5.2142080137        7.2646579480
  H         8.1845826388        6.8842284489        7.2693716401
  H        11.9608692776        9.1876035045       12.1481739599
  H        12.0568211518       10.9131560893        9.5181634079
  C        14.4461587240       10.2774112426        5.6565025721
  H        19.9922605311       10.3392773615        8.5523101861
  H        11.0195308141        5.4940891867        9.6742390155
  H        15.1370681978       10.0887350732        4.8539756945
  H        13.4929943125        9.8309882916        5.2962579129
  H        14.3327592541       11.2995794024        5.7999480300
  H        10.1223806642       10.9837852509       10.5212485219
      57
 i =       26, time =       13.000, E =      -287.9967109137
  C        17.2857639682       10.4485456202        6.5103612033
  C        16.3641818697        9.7707010341        7.2975379364
  C        16.7279989978        9.3934943538        8.6507230549
  C        18.0477804974        9.5550428660        9.1200259802
  C        18.9552222505       10.1769239114        8.2335299677
  C        18.5777708972       10.5981635322        6.9819615171
  C        15.7438078695        8.7570573232        9.5514491093
  C        14.3430682371        9.0320846417        9.2957977026
  C        14.0032483757        9.9138862261        8.1320826069
  C        14.9188184631        9.5475038976        6.9057907709
  C        13.4309024725        8.6307591496       10.2415090683
  C        11.9439210634        8.9700446360       10.1537205840
  C        11.6850042880        9.9872060955        9.0371923192
  C        12.5298248650        9.7617980263        7.7706970402
  C        11.2606119483        7.6070907982        9.8112791990
  C        10.1751662775        7.5427823348        8.8525528733
  C         9.6489634129        8.7087058955        8.2199486740
  C        10.2162278303       10.0641414063        8.7006592551
  N         9.3988364448       10.7308013535        9.8605136671
  C         8.7823766928       12.0733049227        9.3895892068
  O        11.3937050127        9.5261247916       11.4001506875
  O        11.7069222099        6.5725302439       10.3809641680
  C         9.6717760268        6.2752774435        8.5454654620
  O        10.2865112264        5.1800757434        9.0143038939
  O         8.7158653631        8.7612473274        7.4202270240
  O        13.7804320302        8.0059520589       11.3522281759
  O        14.7916284577        8.1370658619        6.5676838468
  O        16.1238528697        8.0237899316       10.5192394829
  O        18.4569856763        9.1172145926       10.3432814992
  N         8.5814842816        6.1050834988        7.7203709031
  C         8.3467238729        9.8784999755       10.5427459018
  H        16.9907543719       10.8918731634        5.5457303812
  H        19.3767067635       11.1178969093        6.3852914103
  H        10.1384453643       10.8805443815        7.9069520168
  H        15.5378186962        7.6549475050        7.0386182459
  H        14.2654693757       10.9395225532        8.3251130093
  H        12.2404319242       10.5089998442        7.0579978852
  H        12.3851623542        8.7437038700        7.3863437588
  H        17.7079502302        8.5110638427       10.8198688177
  H        14.7963320929        7.8597356553       11.3011858325
  H         7.8800478844       10.3306482674       11.4285610115
  H         7.5000841150        9.6158381042        9.8306481248
  H         8.8772238738        8.9954630214       10.8666014802
  H         9.6667595633       12.6787952417        9.0256380897
  H         8.1365402052       11.8187179669        8.5383297599
  H         8.3060537602       12.5719296146       10.2389621850
  H         8.3761861592        5.2021591183        7.2627161301
  H         8.1790693491        6.8863610139        7.2592589743
  H        11.9741276219        9.1990995987       12.1475386691
  H        12.0555208511       10.9139179353        9.5153915964
  C        14.4474071663       10.2766641121        5.6533768864
  H        19.9921118777       10.3417770031        8.5421261484
  H        11.0125441615        5.4845086864        9.6636973760
  H        15.1387793407       10.0891044254        4.8586602077
  H        13.4930523856        9.8341527722        5.3022234612
  H        14.3387408085       11.2854918811        5.7887387623
  H        10.1195793620       10.9860246828       10.5278757196
      57
 i =       27, time =       13.500, E =      -287.9968421046
  C        17.2878634735       10.4475202796        6.5103807351
  C        16.3663666904        9.7715706857        7.2992420637
  C        16.7298398046        9.3934751364        8.6488215055
  C        18.0482826825        9.5543518199        9.1215101167
  C        18.9540146880       10.1770447319        8.2322412956
  C        18.5775545383       10.5992196675        6.9844412950
  C        15.7450018017        8.7593151940        9.5482911738
  C        14.3448033638        9.0305667149        9.2947236138
  C        14.0047155344        9.9139582412        8.1316289958
  C        14.9204149544        9.5472065879        6.9034278837
  C        13.4279680409        8.6296137759       10.2416409234
  C        11.9428686909        8.9713157629       10.1554962609
  C        11.6841501289        9.9838967170        9.0378665178
  C        12.5297965547        9.7612776871        7.7708691441
  C        11.2613265557        7.6043437631        9.8106877481
  C        10.1791860023        7.5429175151        8.8500562375
  C         9.6509037780        8.7078562533        8.2209997415
  C        10.2162899404       10.0661368429        8.7009850463
  N         9.3951991577       10.7311106900        9.8609862957
  C         8.7812262619       12.0733042104        9.3914991202
  O        11.3934956016        9.5247041066       11.3971950266
  O        11.7066138582        6.5710039222       10.3815981413
  C         9.6691489559        6.2735720311        8.5436039023
  O        10.2875673549        5.1799687926        9.0172582509
  O         8.7136945899        8.7609441118        7.4203610157
  O        13.7824612149        8.0065950783       11.3526564239
  O        14.7880570480        8.1391989848        6.5679248167
  O        16.1239371719        8.0259224746       10.5219949170
  O        18.4593418071        9.1152886422       10.3430607649
  N         8.5809959625        6.1076846941        7.7196090269
  C         8.3429942359        9.8815177567       10.5451598341
  H        16.9970591026       10.8904804491        5.5476097939
  H        19.3733857349       11.1158822040        6.3888409928
  H        10.1423935798       10.8857692449        7.9069918198
  H        15.5358785217        7.6544536022        7.0353597197
  H        14.2645568521       10.9322004067        8.3247666014
  H        12.2371881487       10.4957906992        7.0457363811
  H        12.3871618377        8.7459219737        7.3782533822
  H        17.7084277243        8.5135216648       10.8110499804
  H        14.7994750052        7.8594062302       11.3082175803
  H         7.8769331376       10.3401480424       11.4301944981
  H         7.5089394454        9.6086857611        9.8221094168
  H         8.8730735063        8.9944369507       10.8721242345
  H         9.6689142196       12.6759154649        9.0298266503
  H         8.1269938085       11.8324821779        8.5381198832
  H         8.3014354384       12.5756206771       10.2403242473
  H         8.3804085167        5.1907201613        7.2625707359
  H         8.1731450055        6.8920207154        7.2483442179
  H        11.9859274966        9.2110522068       12.1450918114
  H        12.0534530254       10.9152671725        9.5117850656
  C        14.4485897581       10.2753579447        5.6502319814
  H        19.9913571357       10.3438780941        8.5322647110
  H        11.0061843181        5.4762853743        9.6541104178
  H        15.1420226216       10.0892759433        4.8616405598
  H        13.4938275098        9.8377881886        5.3087975330
  H        14.3439372345       11.2783508796        5.7784982109
  H        10.1174815984       10.9877301878       10.5365387279
      57
 i =       28, time =       14.000, E =      -287.9989434976
  C        17.2897702468       10.4464689966        6.5102647037
  C        16.3685088415        9.7726417529        7.3011699331
  C        16.7315241250        9.3933041815        8.6468872931
  C        18.0488510850        9.5535744627        9.1230130779
  C        18.9529900819       10.1771276116        8.2311920597
  C        18.5776351434       10.6004702234        6.9867987887
  C        15.7462172657        8.7616477022        9.5449156807
  C        14.3465687348        9.0290781837        9.2937479213
  C        14.0061994443        9.9137386258        8.1309469267
  C        14.9219825063        9.5468181487        6.9010468935
  C        13.4250904307        8.6286439620       10.2417673623
  C        11.9418438522        8.9723938544       10.1571875502
  C        11.6834207671        9.9806689227        9.0387543983
  C        12.5298053991        9.7606546051        7.7712613347
  C        11.2620581992        7.6015288589        9.8101940435
  C        10.1832439672        7.5432438924        8.8477667874
  C         9.6528876610        8.7072332564        8.2221191505
  C        10.2163594928       10.0684338082        8.7011137005
  N         9.3913491735       10.7315647348        9.8614259966
  C         8.7803997498       12.0732203714        9.3932991775
  O        11.3934457297        9.5231900520       11.3942739152
  O        11.7063328007        6.5695462352       10.3822333801
  C         9.6663306977        6.2714287974        8.5416434917
  O        10.2883422042        5.1798615190        9.0198972514
  O         8.7114222582        8.7606119802        7.4203851692
  O        13.7844499160        8.0072034405       11.3531774047
  O        14.7845836427        8.1412249227        6.5683059106
  O        16.1240144556        8.0280647912       10.5248474119
  O        18.4615640971        9.1132673241       10.3429006641
  N         8.5807142837        6.1099234104        7.7189538469
  C         8.3391454571        9.8844128405       10.5474162055
  H        17.0036947423       10.8881503524        5.5502223189
  H        19.3679432580       11.1127703560        6.3931425749
  H        10.1458066448       10.8873711706        7.9081149010
  H        15.5311674081        7.6553616343        7.0303530936
  H        14.2637204937       10.9275793801        8.3255657424
  H        12.2333578162       10.4835338282        7.0318781552
  H        12.3888990734        8.7483737635        7.3696916778
  H        17.7116110572        8.5192939055       10.7983603221
  H        14.8028487561        7.8591443419       11.3145858743
  H         7.8748226675       10.3507308083       11.4312149052
  H         7.5204844436        9.6024006198        9.8149938064
  H         8.8687153114        8.9923646802       10.8779744480
  H         9.6686222783       12.6722351573        9.0347648582
  H         8.1172707347       11.8468504537        8.5387935524
  H         8.2965506325       12.5789282442       10.2412617407
  H         8.3856500253        5.1808114179        7.2645865914
  H         8.1673003291        6.9004206318        7.2371338182
  H        11.9960702729        9.2235199785       12.1406445172
  H        12.0506180275       10.9170742714        9.5073377701
  C        14.4497248796       10.2734478181        5.6470912266
  H        19.9901098592       10.3455676502        8.5228599262
  H        11.0011538210        5.4696979111        9.6461104174
  H        15.1469150714       10.0890950548        4.8626372987
  H        13.4951120576        9.8417205649        5.3157723714
  H        14.3482811946       11.2789950395        5.7693795111
  H        10.1156649005       10.9887489249       10.5467264255
      57
 i =       29, time =       14.500, E =      -288.0025719919
  C        17.2915016040       10.4453773898        6.5100368824
  C        16.3706132685        9.7739201987        7.3033042864
  C        16.7330673900        9.3929769621        8.6449281366
  C        18.0495054863        9.5527168971        9.1245241842
  C        18.9521402023       10.1771646461        8.2303977208
  C        18.5779797338       10.6019106470        6.9890446776
  C        15.7474608211        8.7640353764        9.5413500147
  C        14.3483508093        9.0276098750        9.2928678984
  C        14.0076941010        9.9131975139        8.1300198953
  C        14.9235304088        9.5463481961        6.8986475324
  C        13.4223005928        8.6278437240       10.2418832237
  C        11.9408428715        8.9732662536       10.1587916014
  C        11.6828137956        9.9775299391        9.0398485423
  C        12.5298486139        9.7599235666        7.7718462506
  C        11.2628215282        7.5986355338        9.8098037230
  C        10.1873405360        7.5437303718        8.8456629106
  C         9.6548980429        8.7068476732        8.2232774840
  C        10.2164319134       10.0710243868        8.7010525773
  N         9.3872979266       10.7321797482        9.8618744109
  C         8.7798564412       12.0730660249        9.3950057975
  O        11.3935551024        9.5215767662       11.3913843042
  O        11.7060803704        6.5681533968       10.3828754832
  C         9.6633377490        6.2688861118        8.5395976375
  O        10.2887844973        5.1797261909        9.0221891811
  O         8.7090555595        8.7602436111        7.4203228817
  O        13.7864055756        8.0077832210       11.3537958808
  O        14.7811804038        8.1431591078        6.5688212515
  O        16.1240836755        8.0302524888       10.5277903593
  O        18.4636837017        9.1111523036       10.3427793800
  N         8.5805903157        6.1118137958        7.7183372243
  C         8.3351782696        9.8871770091       10.5495392490
  H        17.0105771690       10.8849745754        5.5533106122
  H        19.3606941271       11.1087708994        6.3979915583
  H        10.1486646491       10.8854089346        7.9102995276
  H        15.5238218099        7.6575608643        7.0236870254
  H        14.2630592412       10.9260218385        8.3275837888
  H        12.2289935043       10.4721532841        7.0166465981
  H        12.3904094249        8.7509797819        7.3607811327
  H        17.7172156895        8.5280420333       10.7821664437
  H        14.8064113253        7.8590416244       11.3201630296
  H         7.8736466490       10.3623359693       11.4314633971
  H         7.5345022523        9.5969964642        9.8093085021
  H         8.8639876913        8.9896078051       10.8841415931
  H         9.6659705641       12.6678423185        9.0404285041
  H         8.1075418186       11.8618134133        8.5405071806
  H         8.2915292663       12.5817679478       10.2416898186
  H         8.3919563348        5.1730596710        7.2690079457
  H         8.1620728964        6.9106715695        7.2261652659
  H        12.0045445526        9.2365726460       12.1341469287
  H        12.0470150833       10.9192342513        9.5020347418
  C        14.4508464637       10.2709552843        5.6439563061
  H        19.9885219381       10.3468520004        8.5139959773
  H        10.9980923694        5.4649795082        9.6402420844
  H        15.1534647570       10.0884550566        4.8615369337
  H        13.4966391043        9.8457790284        5.3229636807
  H        14.3518432511       11.2873000754        5.7613438621
  H        10.1136483523       10.9889219479       10.5579312353
      57
 i =       30, time =       15.000, E =      -288.0066216767
  C        17.2930612130       10.4442396637        6.5097304819
  C        16.3726624283        9.7753998579        7.3056062546
  C        16.7344713448        9.3924921116        8.6429720540
  C        18.0502589498        9.5517954034        9.1260131747
  C        18.9514631245       10.1771471621        8.2298813663
  C        18.5785395022       10.6035146049        6.9911748299
  C        15.7487253609        8.7664322815        9.5376606052
  C        14.3501185065        9.0261692279        9.2920881866
  C        14.0091835668        9.9123328633        8.1288452712
  C        14.9250523385        9.5458118749        6.8962550306
  C        13.4196575310        8.6272150902       10.2419846698
  C        11.9398731207        8.9739110915       10.1602882071
  C        11.6823316189        9.9745183485        9.0411284740
  C        12.5299187585        9.7590949829        7.7725806708
  C        11.2636204248        7.5956867036        9.8095233981
  C        10.1914326526        7.5443413824        8.8437458614
  C         9.6568985414        8.7067137806        8.2244353781
  C        10.2165022502       10.0738624803        8.7008195805
  N         9.3830985083       10.7329648884        9.8623689881
  C         8.7795535096       12.0728492892        9.3966234725
  O        11.3938155011        9.5198780033       11.3885435767
  O        11.7058612762        6.5668322384       10.3835243854
  C         9.6602187942        6.2660064081        8.5375026434
  O        10.2888466586        5.1795401306        9.0240843379
  O         8.7066255159        8.7598351603        7.4201973393
  O        13.7883150085        8.0083349963       11.3545095560
  O        14.7778415681        8.1450055362        6.5694506568
  O        16.1241414987        8.0324992945       10.5307854571
  O        18.4657224883        9.1089775843       10.3426675752
  N         8.5805799757        6.1133692124        7.7177044896
  C         8.3311452678        9.8897753333       10.5515378282
  H        17.0175305767       10.8811043681        5.5565174906
  H        19.3521515835       11.1042131666        6.4030417217
  H        10.1509069983       10.8800964767        7.9133796804
  H        15.5142790785        7.6607647177        7.0156532553
  H        14.2626119053       10.9276301728        8.3308162279
  H        12.2242372279       10.4615953201        7.0005408272
  H        12.3917097711        8.7536327858        7.3517400815
  H        17.7247106014        8.5391606760       10.7631635367
  H        14.8100874598        7.8591878540       11.3247658708
  H         7.8733342171       10.3747881698       11.4308003485
  H         7.5505129469        9.5924992886        9.8050133859
  H         8.8587705522        8.9865797645       10.8905458088
  H         9.6611978991       12.6629477863        9.0466872961
  H         8.0980530400       11.8771884113        8.5433640039
  H         8.2865442419       12.5840334558       10.2415414422
  H         8.3992433058        5.1679377685        7.2759087268
  H         8.1580659940        6.9217660797        7.2161121067
  H        12.0113730525        9.2500871321       12.1257759567
  H        12.0426958524       10.9216384926        9.4959335837
  C        14.4519855519       10.2679995490        5.6408568603
  H        19.9867959741       10.3477292490        8.5058573059
  H        10.9975410868        5.4623826199        9.6369947786
  H        15.1614690227       10.0873068872        4.8583953715
  H        13.4980780151        9.8497406192        5.3301015907
  H        14.3547493367       11.3021593112        5.7543248006
  H        10.1109786734       10.9880943661       10.5695240677
      57
 i =       31, time =       15.500, E =      -288.0097147323
  C        17.2944647965       10.4430441045        6.5093834071
  C        16.3746472714        9.7770791012        7.3080449897
  C        16.7357474089        9.3918479880        8.6410389111
  C        18.0511266292        9.5508243767        9.1274528641
  C        18.9509506517       10.1770672685        8.2296594489
  C        18.5792548307       10.6052542889        6.9932035185
  C        15.7500080467        8.7688014370        9.5339011125
  C        14.3518493723        9.0247585965        9.2914072055
  C        14.0106639502        9.9111667737        8.1274235314
  C        14.9265490469        9.5452235002        6.8938849466
  C        13.4172060991        8.6267550533       10.2420708744
  C        11.9389382745        8.9743118465       10.1616640752
  C        11.6819714844        9.9716571017        9.0425749415
  C        12.5300051378        9.7581820591        7.7734151776
  C        11.2644583246        7.5926975756        9.8093537877
  C        10.1954945662        7.5450433793        8.8420070108
  C         9.6588624400        8.7068414674        8.2255612893
  C        10.2165662334       10.0768990216        8.7004441185
  N         9.3787850321       10.7339284630        9.8629459647
  C         8.7794371777       12.0725719033        9.3981701296
  O        11.3942107156        9.5181037002       11.3857464252
  O        11.7056799252        6.5655789489       10.3841835904
  C         9.6570126909        6.2628413614        8.5353875678
  O        10.2885007010        5.1792869074        9.0255580975
  O         8.7041528775        8.7593812280        7.4200311514
  O        13.7901731930        8.0088625505       11.3553171642
  O        14.7745338125        8.1467855189        6.5701664420
  O        16.1241837361        8.0348287951       10.5338082517
  O        18.4677274756        9.1067811185       10.3425256104
  N         8.5806453206        6.1146256554        7.7170103109
  C         8.3270919154        9.8921900304       10.5534365373
  H        17.0243948510       10.8767001549        5.5594518712
  H        19.3429170661       11.0994823922        6.4078840535
  H        10.1524799047       10.8718066709        7.9170651921
  H        15.5031857804        7.6645358955        7.0066543958
  H        14.2623429604       10.9321805967        8.3351941971
  H        12.2192485959       10.4516891018        6.9840917078
  H        12.3928220840        8.7562382865        7.3427527805
  H        17.7333303857        8.5518549480       10.7421727116
  H        14.8138222500        7.8596655410       11.3282484547
  H         7.8737855822       10.3879626072       11.4291210549
  H         7.5679660340        9.5888577462        9.8019243345
  H         8.8529371588        8.9836801785       10.8971345575
  H         9.6546725150       12.6578232987        9.0533843309
  H         8.0889761223       11.8928348986        8.5474213619
  H         8.2817327333       12.5856490473       10.2407878068
  H         8.4073834358        5.1656243109        7.2852370382
  H         8.1558013959        6.9328202570        7.2075491040
  H        12.0167538025        9.2639444017       12.1158530746
  H        12.0377191735       10.9242065195        9.4890955064
  C        14.4531863599       10.2647429527        5.6378012662
  H        19.9851493481       10.3482094165        8.4985885092
  H        10.9997716153        5.4620570815        9.6366104672
  H        15.1706048270       10.0856510360        4.8534280218
  H        13.4990861867        9.8534052827        5.3369472545
  H        14.3572030430       11.3218011492        5.7481445377
  H        10.1072500615       10.9861450852       10.5809560523
      57
 i =       32, time =       16.000, E =      -288.0106767516
  C        17.2957325739       10.4417774678        6.5090355469
  C        16.3765603989        9.7789578326        7.3105922417
  C        16.7369107182        9.3910427504        8.6391464149
  C        18.0521244025        9.5498182639        9.1288152696
  C        18.9505934509       10.1769181057        8.2297453680
  C        18.5800589138       10.6070986012        6.9951545077
  C        15.7513066867        8.7711086925        9.5301212664
  C        14.3535243551        9.0233797413        9.2908204712
  C        14.0121379834        9.9097427891        8.1257596615
  C        14.9280234632        9.5445974654        6.8915501800
  C        13.4149858188        8.6264590707       10.2421433403
  C        11.9380415285        8.9744535399       10.1629075645
  C        11.6817280223        9.9689636166        9.0441676473
  C        12.5300951615        9.7571991778        7.7742966250
  C        11.2653360253        7.5896843142        9.8092910539
  C        10.1995057551        7.5458046819        8.8404354469
  C         9.6607665970        8.7072386265        8.2266283748
  C        10.2166200832       10.0800755950        8.6999665485
  N         9.3743825505       10.7350761217        9.8636366851
  C         8.7794474194       12.0722294293        9.3996709067
  O        11.3947172804        9.5162637068       11.3829761000
  O        11.7055413561        6.5643835156       10.3848583933
  C         9.6537565764        6.2594370179        8.5332799363
  O        10.2877390450        5.1789582984        9.0266054828
  O         8.7016549606        8.7588757893        7.4198460487
  O        13.7919770662        8.0093709264       11.3562170835
  O        14.7712087259        8.1485302510        6.5709335587
  O        16.1242052801        8.0372675315       10.5368391688
  O        18.4697658947        9.1046118259       10.3423040110
  N         8.5807582006        6.1156298662        7.7162235962
  C         8.3230658760        9.8944129684       10.5552673767
  H        17.0310155279       10.8719231048        5.5617115025
  H        19.3336626055       11.0950072443        6.4120558373
  H        10.1533249754       10.8610576483        7.9209387408
  H        15.4913831071        7.6683013438        6.9971968120
  H        14.2621552864       10.9391762897        8.3405881615
  H        12.2142004647       10.4422231924        6.9678599987
  H        12.3937675169        8.7587097031        7.3339938765
  H        17.7420276344        8.5651132185       10.7201695514
  H        14.8175737880        7.8605494855       11.3304837499
  H         7.8748785802       10.4017581880       11.4263531471
  H         7.5862214972        9.5859640977        9.7997419994
  H         8.8463803776        8.9812753218       10.9038732841
  H         9.6468778352       12.6528049644        9.0603272320
  H         8.0804345655       11.9086134683        8.5526862545
  H         8.2772066604       12.5865634191       10.2394411206
  H         8.4161957128        5.1660385188        7.2968186253
  H         8.1557008758        6.9431074104        7.2009434795
  H        12.0210212278        9.2780052975       12.1048391722
  H        12.0321579577       10.9268823481        9.4815971507
  C        14.4545008669       10.2613654440        5.6347841990
  H        19.9838002860       10.3483056608        8.4923197058
  H        11.0047432362        5.4640535593        9.6390669276
  H        15.1804430985       10.0835271428        4.8469716458
  H        13.4993429097        9.8566009145        5.3432845861
  H        14.3594301940       11.3441593870        5.7425914854
  H        10.1021382531       10.9829943521       10.5917586947
      57
 i =       33, time =       16.500, E =      -288.0091303292
  C        17.2968567960       10.4404590728        6.5087335428
  C        16.3783485657        9.7809883625        7.3131579135
  C        16.7379510940        9.3900959392        8.6373570709
  C        18.0532424899        9.5488164612        9.1300395442
  C        18.9503905470       10.1766989533        8.2301441796
  C        18.5808626863       10.6089690111        6.9970096995
  C        15.7525870685        8.7732667653        9.5264600630
  C        14.3550866587        9.0220680276        9.2903347339
  C        14.0135763192        9.9081575179        8.1239062359
  C        14.9294437898        9.5439639809        6.8893188397
  C        13.4130837538        8.6263273021       10.2422038472
  C        11.9372078151        8.9743215656       10.1639787995
  C        11.6815985342        9.9665157932        9.0458443350
  C        12.5301735832        9.7561841173        7.7751497604
  C        11.2662291832        7.5867397641        9.8093276355
  C        10.2033504794        7.5465767791        8.8390570189
  C         9.6625451716        8.7078984640        8.2275877990
  C        10.2166592893       10.0832451021        8.6994500739
  N         9.3700173899       10.7363799621        9.8644472558
  C         8.7795196805       12.0718211596        9.4011196231
  O        11.3952919164        9.5144136825       11.3802745314
  O        11.7054543483        6.5632594232       10.3855384908
  C         9.6505669162        6.2559205572        8.5312590502
  O        10.2865975633        5.1785634103        9.0272175426
  O         8.6992084375        8.7583255246        7.4196675625
  O        13.7936808396        8.0098537588       11.3571839628
  O        14.7678909032        8.1502341996        6.5716927069
  O        16.1242003819        8.0397815258       10.5397873351
  O        18.4718715516        9.1025814083       10.3419527029
  N         8.5808983232        6.1164137473        7.7153496541
  C         8.3192143780        9.8963925672       10.5570222046
  H        17.0370929831       10.8670398647        5.5628740166
  H        19.3253050147       11.0913317391        6.4149843780
  H        10.1533659347       10.8487868974        7.9243687698
  H        15.4801374997        7.6713047046        6.9880845538
  H        14.2619145294       10.9477268717        8.3466766047
  H        12.2093887953       10.4332150257        6.9527925870
  H        12.3945439551        8.7609101930        7.3258429937
  H        17.7492777129        8.5774119435       10.6987918437
  H        14.8212203992        7.8618785288       11.3313238469
  H         7.8764366662       10.4157488993       11.4225374835
  H         7.6041180248        9.5837262634        9.7981170600
  H         8.8391954501        8.9797296956       10.9105815025
  H         9.6385914975       12.6484006285        9.0671230057
  H         8.0727092879       11.9239918003        8.5589703442
  H         8.2731590857       12.5867373662       10.2375978417
  H         8.4252247928        5.1688071570        7.3100541672
  H         8.1580446943        6.9518379943        7.1967730293
  H        12.0245292161        9.2917728654       12.0935881808
  H        12.0262419814       10.9295667730        9.4737226170
  C        14.4559499155       10.2581215783        5.6318621187
  H        19.9829775597       10.3480321343        8.4873086313
  H        11.0119603957        5.4682530652        9.6440026926
  H        15.1902403421       10.0810571201        4.8396124793
  H        13.4985955023        9.8591258319        5.3487811291
  H        14.3615905632       11.3666316922        5.7375925775
  H        10.0955623559       10.9787017478       10.6013026213
      57
 i =       34, time =       17.000, E =      -288.0055811679
  C        17.2978809121       10.4390557333        6.5085039888
  C        16.3800380775        9.7832063371        7.3157631992
  C        16.7389068681        9.3889900497        8.6356531152
  C        18.0545156665        9.5478145832        9.1311217774
  C        18.9503316517       10.1764038795        8.2308670571
  C        18.5816173745       10.6108692106        6.9988331126
  C        15.7538701471        8.7752882056        9.5228918786
  C        14.3565519855        9.0208011756        9.2899316952
  C        14.0150137250        9.9064511899        8.1218443080
  C        14.9308412623        9.5433260919        6.8871592776
  C        13.4114928986        8.6263496855       10.2422585856
  C        11.9364251626        8.9739037400       10.1648889551
  C        11.6815702795        9.9642773773        9.0476113216
  C        12.5302297679        9.7551284207        7.7759403381
  C        11.2671483589        7.5838314935        9.8094511455
  C        10.2070848588        7.5473467945        8.8378334938
  C         9.6642139157        8.7088337986        8.2284390620
  C        10.2166818177       10.0863899385        8.6989443482
  N         9.3656207590       10.7378603223        9.8654069318
  C         8.7795923480       12.0713269192        9.4025763357
  O        11.3959103838        9.5125289734       11.3775604045
  O        11.7054231876        6.5621657495       10.3862433999
  C         9.6474212438        6.2522663015        8.5293144357
  O        10.2850879497        5.1781033489        9.0274357942
  O         8.6967822280        8.7577146719        7.4195122311
  O        13.7953149608        8.0103266718       11.3582314253
  O        14.7644615848        8.1519657884        6.5724170482
  O        16.1241638856        8.0424421125       10.5426942777
  O        18.4741742089        9.1007138846       10.3414091581
  N         8.5810620533        6.1170534572        7.7143748917
  C         8.3155128560        9.8981765785       10.5587703558
  H        17.0426278568       10.8620764540        5.5626661230
  H        19.3183222519       11.0887812987        6.4162963080
  H        10.1525455688       10.8355380615        7.9267936482
  H        15.4702247718        7.6729284959        6.9797093614
  H        14.2614608227       10.9571706829        8.3533507886
  H        12.2048817274       10.4243165464        6.9391134985
  H        12.3951845311        8.7628133979        7.3183060670
  H        17.7537747121        8.5877220105       10.6787401889
  H        14.8248110519        7.8637252548       11.3307163833
  H         7.8783205056       10.4301223395       11.4176115765
  H         7.6212538232        9.5819071323        9.7965585418
  H         8.8312283941        8.9792464283       10.9173912877
  H         9.6302938136       12.6449363891        9.0736620139
  H         8.0656830340       11.9391016707        8.5662762634
  H         8.2695687434       12.5861867166       10.2353336653
  H         8.4343531362        5.1733762239        7.3247675698
  H         8.1630226045        6.9588218767        7.1951341749
  H        12.0278722546        9.3053531306       12.0825381380
  H        12.0199684991       10.9322972610        9.4654423203
  C        14.4576087444       10.2550960007        5.6289548612
  H        19.9828210972       10.3473965588        8.4835471059
  H        11.0209539514        5.4745888166        9.6510264669
  H        15.1996576345       10.0782759059        4.8316687698
  H        13.4966925439        9.8609605938        5.3534059321
  H        14.3639044198       11.3878350583        5.7328783598
  H        10.0873116812       10.9732242212       10.6095103500
      57
 i =       35, time =       17.500, E =      -288.0013120125
  C        17.2988136638       10.4375773977        6.5083728993
  C        16.3816025930        9.7855868639        7.3183554652
  C        16.7397862465        9.3877360011        8.6340681099
  C        18.0559445290        9.5468360962        9.1320250069
  C        18.9504166679       10.1760366628        8.2319089257
  C        18.5822635936       10.6127545060        7.0006296439
  C        15.7551389167        8.7771269456        9.5194926677
  C        14.3578932553        9.0195954697        9.2896055840
  C        14.0164424071        9.9047119342        8.1196122382
  C        14.9322061905        9.5427052619        6.8851036364
  C        13.4102564308        8.6265191943       10.2423130417
  C        11.9357064756        8.9731940388       10.1656191092
  C        11.6816325909        9.9622806510        9.0494241969
  C        12.5302527015        9.7540489120        7.7766152803
  C        11.2680749438        7.5810159441        9.8096444555
  C        10.2106545431        7.5480821182        8.8367671077
  C         9.6657391903        8.7100346467        8.2291575512
  C        10.2166848162       10.0893968577        8.6985181283
  N         9.3612455603       10.7394947857        9.8665113479
  C         8.7796073054       12.0707377610        9.4040594915
  O        11.3965306643        9.5106368203       11.3748303707
  O        11.7054549143        6.5610905699       10.3869728943
  C         9.6443899163        6.2485479648        8.5274945696
  O        10.2832658435        5.1775962342        9.0272923573
  O         8.6944157924        8.7570439263        7.4194007867
  O        13.7968609593        8.0107917322       11.3593435969
  O        14.7609071931        8.1537368353        6.5730631293
  O        16.1240915347        8.0452451239       10.5455190096
  O        18.4767325260        9.0990833802       10.3406303768
  N         8.5812520023        6.1176066045        7.7133269919
  C         8.3120428917        9.8997625769       10.5605262423
  H        17.0474791432       10.8571544008        5.5608921275
  H        19.3133000056       11.0876960231        6.4156398941
  H        10.1508088776       10.8222653079        7.9275093825
  H        15.4626005695        7.6725653182        6.9726287656
  H        14.2606455689       10.9665732826        8.3603064980
  H        12.2008631469       10.4154922032        6.9274141119
  H        12.3956980448        8.7643380104        7.3116165284
  H        17.7541288178        8.5947977360       10.6611833421
  H        14.8282967643        7.8661083106       11.3286180428
  H         7.8803274119       10.4446709076       11.4116616820
  H         7.6367343947        9.5803195780        9.7946088806
  H         8.8225859707        8.9799882051       10.9242640870
  H         9.6227043281       12.6428547082        9.0796432379
  H         8.0594171055       11.9536194755        8.5743676400
  H         8.2665023225       12.5849545602       10.2328253871
  H         8.4431613412        5.1788823588        7.3403027013
  H         8.1706169352        6.9637968616        7.1960937343
  H        12.0315612980        9.3184715513       12.0724556190
  H        12.0135201073       10.9350506260        9.4569716727
  C        14.4594994718       10.2524344247        5.6260620463
  H        19.9834372550       10.3464099117        8.4811468973
  H        11.0309157076        5.4828212109        9.6595044735
  H        15.2080928156       10.0752906049        4.8236631384
  H        13.4936443741        9.8620773850        5.3570200144
  H        14.3664903654       11.4060642097        5.7283615905
  H        10.0774941861       10.9667022302       10.6161467470
      57
 i =       36, time =       18.000, E =      -287.9977860369
  C        17.2996673976       10.4360315453        6.5083524123
  C        16.3830261145        9.7881160838        7.3208992621
  C        16.7406032108        9.3863397164        8.6326235405
  C        18.0575342768        9.5458959646        9.1327239470
  C        18.9506495924       10.1756033351        8.2332626347
  C        18.5827666002       10.6146017878        7.0024055756
  C        15.7563836749        8.7787550923        9.5163097365
  C        14.3590958425        9.0184593321        9.2893463714
  C        14.0178612216        9.9030133482        8.1172388442
  C        14.9335379798        9.5421186944        6.8831690365
  C        13.4094003304        8.6268274531       10.2423737522
  C        11.9350602460        8.9721879987       10.1661580386
  C        11.6817728625        9.9605405587        9.0512475868
  C        12.5302344712        9.7529513046        7.7771350769
  C        11.2689935349        7.5783336202        9.8098876247
  C        10.2140308413        7.5487578817        8.8358516240
  C         9.6671000660        8.7114916276        8.2297290709
  C        10.2166655705       10.0921759673        8.6982344279
  N         9.3569127146       10.7412644811        9.8677508169
  C         8.7795181644       12.0700450266        9.4055943575
  O        11.3971179972        9.5087494466       11.3720696216
  O        11.7055556963        6.5600124140       10.3877307037
  C         9.6415233331        6.2448143930        8.5258343317
  O        10.2811827543        5.1770608712        9.0268257354
  O         8.6921329110        8.7563111242        7.4193516105
  O        13.7983116660        8.0112543280       11.3605093398
  O        14.7572120766        8.1555557176        6.5736043188
  O        16.1239800950        8.0481988296       10.5482421771
  O        18.4795866654        9.0977274785       10.3395894755
  N         8.5814806906        6.1181356042        7.7122416163
  C         8.3088513200        9.9011656460       10.5623061596
  H        17.0515846422       10.8523084300        5.5575008477
  H        19.3105633753       11.0882542949        6.4128470529
  H        10.1481101248       10.8098163449        7.9258676853
  H        15.4578335880        7.6698432278        6.9671518328
  H        14.2593403501       10.9751085139        8.3672777890
  H        12.1974550238       10.4067123897        6.9180987148
  H        12.3960961989        8.7654235072        7.3059443301
  H        17.7494678295        8.5978591184       10.6468434222
  H        14.8316580621        7.8690386540       11.3250263309
  H         7.8822520585       10.4592842424       11.4047837275
  H         7.6498629079        9.5787751971        9.7918509853
  H         8.8133820186        8.9820173862       10.9312281661
  H         9.6164185556       12.6425134646        9.0848404314
  H         8.0538828317       11.9673135706        8.5829993190
  H         8.2639731227       12.5831148629       10.2302792555
  H         8.4512638401        5.1843127345        7.3560271807
  H         8.1806912615        6.9667312201        7.1995448850
  H        12.0360702251        9.3309796381       12.0639511686
  H        12.0070516615       10.9378333802        9.4484882291
  C        14.4616379019       10.2502280269        5.6231636875
  H        19.9848587342       10.3450751795        8.4801607231
  H        11.0410729982        5.4927206538        9.6688322007
  H        15.2150664356       10.0721830380        4.8160241663
  H        13.4896049478        9.8625270937        5.3595710916
  H        14.3694424078       11.4201172968        5.7239605137
  H        10.0663029165       10.9593040457       10.6211598587
      57
 i =       37, time =       18.500, E =      -287.9959985502
  C        17.3004458123       10.4344414139        6.5084409801
  C        16.3842843138        9.7907621318        7.3233456397
  C        16.7413657936        9.3848174896        8.6313473451
  C        18.0592764558        9.5450111168        9.1331964812
  C        18.9510377482       10.1751167943        8.2349059905
  C        18.5831133047       10.6163893327        7.0041431913
  C        15.7575865260        8.7801417551        9.5134012961
  C        14.3601416566        9.0174076985        9.2891443001
  C        14.0192573164        9.9014300139        8.1147691730
  C        14.9348282680        9.5415862904        6.8813821525
  C        13.4089475997        8.6272629671       10.2424470595
  C        11.9344992157        8.9708918218       10.1664937483
  C        11.6819765344        9.9590791280        9.0530342872
  C        12.5301706190        9.7518432391        7.7774678737
  C        11.2698813420        7.5758418446        9.8101569651
  C        10.2171671403        7.5493488000        8.8350860547
  C         9.6682705499        8.7131810692        8.2301407523
  C        10.2166209958       10.0946340879        8.6981459631
  N         9.3526645593       10.7431346891        9.8690968814
  C         8.7792963649       12.0692516184        9.4071917824
  O        11.3976431898        9.5068872911       11.3692911830
  O        11.7057300247        6.5589149433       10.3885148770
  C         9.6388869373        6.2411343254        8.5243765570
  O        10.2789024583        5.1765205933        9.0260771982
  O         8.6899701589        8.7555195866        7.4193816674
  O        13.7996527815        8.0117171601       11.3617089091
  O        14.7534098495        8.1574002516        6.5740277229
  O        16.1238288148        8.0512887738       10.5508318049
  O        18.4827083988        9.0966553388       10.3382917668
  N         8.5817661743        6.1186925440        7.7111710241
  C         8.3059868156        9.9023963177       10.5641014789
  H        17.0549048373       10.8475436771        5.5526193748
  H        19.3101863816       11.0904533711        6.4079843644
  H        10.1444437024       10.7989804340        7.9213782699
  H        15.4560645341        7.6647296761        6.9633589590
  H        14.2574601051       10.9820124494        8.3739712643
  H        12.1947592362       10.3980657233        6.9115026791
  H        12.3963871622        8.7660117873        7.3014705924
  H        17.7397356700        8.5967060962       10.6360979379
  H        14.8348586523        7.8724893119       11.3200094142
  H         7.8838723465       10.4737727859       11.3971491264
  H         7.6600213388        9.5771365022        9.7880081199
  H         8.8038377899        8.9852845917       10.9382930967
  H         9.6119172586       12.6441558625        9.0890602585
  H         8.0490442858       11.9798783892        8.5918330802
  H         8.2619807031       12.5807826628       10.2279489256
  H         8.4582315081        5.1885590562        7.3712014974
  H         8.1929057245        6.9677627039        7.2051992986
  H        12.0416983358        9.3427129169       12.0575013808
  H        12.0007615147       10.9406418349        9.4402267059
  C        14.4640080284       10.2485468662        5.6202592506
  H        19.9870324723       10.3433995371        8.4806087758
  H        11.0506689513        5.5039916165        9.6784103679
  H        15.2201568121       10.0690382476        4.8091496514
  H        13.4848957537        9.8624161052        5.3610467511
  H        14.3728007751       11.4290834089        5.7196511811
  H        10.0541291189       10.9512970798       10.6246034537
      57
 i =       38, time =       19.000, E =      -287.9959858824
  C        17.3011644321       10.4328044910        6.5086256333
  C        16.3853784717        9.7935428171        7.3256968352
  C        16.7420956782        9.3831574342        8.6302393808
  C        18.0611922692        9.5441764199        9.1334383012
  C        18.9516003271       10.1745842901        8.2368426269
  C        18.5833226708       10.6181435726        7.0058454887
  C        15.7587529832        8.7812908185        9.5107588498
  C        14.3610374188        9.0164340593        9.2889846709
  C        14.0206420586        9.8999926942        8.1122001283
  C        14.9360944268        9.5411162901        6.8797318612
  C        13.4089036695        8.6278218202       10.2425404716
  C        11.9340252598        8.9692907798       10.1666234554
  C        11.6822326493        9.9578861858        9.0547726958
  C        12.5300590267        9.7507059366        7.7776004832
  C        11.2707325644        7.5735475739        9.8104327606
  C        10.2200822396        7.5498452202        8.8344534397
  C         9.6692506850        8.7151073621        8.2303933856
  C        10.2165459303       10.0967487835        8.6982826387
  N         9.3484547180       10.7451031131        9.8705371723
  C         8.7789302159       12.0683555708        9.4088868264
  O        11.3981008219        9.5050307852       11.3664679568
  O        11.7059840617        6.5577603258       10.3893376549
  C         9.6364910419        6.2375004193        8.5231315539
  O        10.2764394828        5.1759879176        9.0250710900
  O         8.6879199088        8.7546581410        7.4195064099
  O        13.8008984829        8.0121919276       11.3629450229
  O        14.7494868754        8.1592639995        6.5743462165
  O        16.1236360887        8.0545562512       10.5533107955
  O        18.4860767706        9.0958175056       10.3367402540
  N         8.5821367494        6.1193226593        7.7101515059
  C         8.3034201811        9.9034910669       10.5659210678
  H        17.0575102973       10.8427186293        5.5464259748
  H        19.3119647960       11.0941550774        6.4012453299
  H        10.1397653299       10.7901021125        7.9137131797
  H        15.4569186350        7.6574398228        6.9609912192
  H        14.2549238990       10.9868102861        8.3802532570
  H        12.1927800021       10.3895345418        6.9076921827
  H        12.3965835793        8.7660643022        7.2982598144
  H        17.7255305567        8.5917332495       10.6286928068
  H        14.8379273999        7.8764814380       11.3135862272
  H         7.8850022565       10.4882423377       11.3888038357
  H         7.6670004418        9.5753012949        9.7829112621
  H         8.7940294759        8.9897100281       10.9456288426
  H         9.6093770103       12.6478984743        9.0922797848
  H         8.0447384659       11.9912742395        8.6006804408
  H         8.2604612815       12.5780497968       10.2260592285
  H         8.4638071739        5.1906877697        7.3854383065
  H         8.2070309467        6.9672377851        7.2127268470
  H        12.0486401360        9.3538049054       12.0531993904
  H        11.9947218130       10.9435284921        9.4322575591
  C        14.4666223861       10.2473967957        5.6172955499
  H        19.9898755564       10.3413544463        8.4824818459
  H        11.0592668510        5.5165660447        9.6879310259
  H        15.2231645434       10.0658589118        4.8032038648
  H        13.4798553982        9.8618911544        5.3615106724
  H        14.3766406477       11.4325812318        5.7153509649
  H        10.0412412703       10.9428346725       10.6267314317
      57
 i =       39, time =       19.500, E =      -287.9971316440
  C        17.3018275313       10.4311374991        6.5088828154
  C        16.3862964130        9.7964497473        7.3279332660
  C        16.7428051141        9.3813623683        8.6293109541
  C        18.0632837446        9.5433908276        9.1334467530
  C        18.9523585412       10.1740208242        8.2390577842
  C        18.5834301771       10.6198839373        7.0074868266
  C        15.7598761455        8.7821966262        9.5083966398
  C        14.3617816601        9.0155423452        9.2888546099
  C        14.0220097841        9.8987357779        8.1095509817
  C        14.9373409945        9.5407214447        6.8782234483
  C        13.4092755257        8.6284967102       10.2426606696
  C        11.9336471538        8.9673831906       10.1665408093
  C        11.6825291032        9.9569665468        9.0564342592
  C        12.5299011938        9.7495266902        7.7775262310
  C        11.2715324340        7.5714823007        9.8106927621
  C        10.2227642506        7.5502346452        8.8339457729
  C         9.6700299791        8.7172566651        8.2304862752
  C        10.2164332354       10.0984962471        8.6986509043
  N         9.3442742420       10.7471469050        9.8720382981
  C         8.7784302954       12.0673739919        9.4106920957
  O        11.3984946415        9.5031734568       11.3636153151
  O        11.7063213687        6.5565218468       10.3902023862
  C         9.6343700049        6.2339384168        8.5221225915
  O        10.2738229258        5.1754794698        9.0238320338
  O         8.6859953872        8.7537235503        7.4197401485
  O        13.8020508308        8.0126858420       11.3642081799
  O        14.7454865550        8.1611057544        6.5745810336
  O        16.1234036484        8.0580097762       10.5556788327
  O        18.4896022873        9.0951507275       10.3349631298
  N         8.5826215767        6.1200375279        7.7092309885
  C         8.3011316056        9.9044726949       10.5677373206
  H        17.0594663868       10.8376973869        5.5392491771
  H        19.3154975941       11.0990685897        6.3930379660
  H        10.1340943762       10.7833702445        7.9028664227
  H        15.4596787381        7.6485063416        6.9596382740
  H        14.2517019558       10.9890996129        8.3859537811
  H        12.1915122411       10.3812484356        6.9066933322
  H        12.3966924955        8.7655356533        7.2964066181
  H        17.7081311092        8.5837570816       10.6242188808
  H        14.8408598127        7.8809909875       11.3058542897
  H         7.8854444891       10.5026641624       11.3798732908
  H         7.6706766340        9.5732617811        9.7766265615
  H         8.7841559482        8.9951135629       10.9533582138
  H         9.6088005366       12.6536907569        9.0945182029
  H         8.0408368818       12.0013458822        8.6092589118
  H         8.2593599747       12.5750398490       10.2248659856
  H         8.4677056997        5.1899523467        7.3983039408
  H         8.2226302682        6.9656558269        7.2216276960
  H        12.0568080670        9.3643246594       12.0509501468
  H        11.9890626554       10.9465141501        9.4247296328
  C        14.4694581860       10.2467803349        5.6142533470
  H        19.9932322279       10.3389219076        8.4857510714
  H        11.0664710929        5.5302906401        9.6971071665
  H        15.2239421075       10.0626551005        4.7983234186
  H        13.4749323953        9.8611193854        5.3610340268
  H        14.3809842682       11.4303897071        5.7110413872
  H        10.0281145263       10.9341742058       10.6278657722
      57
 i =       40, time =       20.000, E =      -287.9985592811
  C        17.3024350970       10.4294646593        6.5091809156
  C        16.3870235392        9.7994645265        7.3300318157
  C        16.7435025433        9.3794412469        8.6285738213
  C        18.0655431344        9.5426508365        9.1332264913
  C        18.9533345713       10.1734459398        8.2415258816
  C        18.5834859927       10.6216317234        7.0090295178
  C        15.7609455620        8.7828560948        9.5063289352
  C        14.3623738163        9.0147386958        9.2887412845
  C        14.0233476290        9.8976842076        8.1068473499
  C        14.9385685442        9.5404145274        6.8768645755
  C        13.4100635629        8.6292784052       10.2428135922
  C        11.9333755124        8.9651755208       10.1662406818
  C        11.6828538219        9.9563269510        9.0579868120
  C        12.5297023899        9.7482920011        7.7772499210
  C        11.2722646204        7.5696814978        9.8109146063
  C        10.2251951624        7.5505069035        8.8335564853
  C         9.6705973573        8.7196055038        8.2304225325
  C        10.2162733697       10.0998732110        8.6992280739
  N         9.3401234758       10.7492347756        9.8735556440
  C         8.7778273630       12.0663393830        9.4126073801
  O        11.3988411213        9.5013125020       11.3607712891
  O        11.7067425357        6.5551784017       10.3911082105
  C         9.6325614317        6.2304812079        8.5213723802
  O        10.2710831775        5.1750119782        9.0223839834
  O         8.6842142845        8.7527159324        7.4200948569
  O        13.8031102236        8.0132046603       11.3654844292
  O        14.7414751645        8.1628684919        6.5747603115
  O        16.1231362967        8.0616438265       10.5579306904
  O        18.4931661754        9.0945826198       10.3330003889
  N         8.5832490176        6.1208087927        7.7084570936
  C         8.2990886100        9.9053599391       10.5694995282
  H        17.0608552894       10.8323349492        5.5315152811
  H        19.3202249086       11.1047907170        6.3839223182
  H        10.1275075507       10.7787125862        7.8891879960
  H        15.4633927669        7.6386697041        6.9587845875
  H        14.2478100956       10.9886302826        8.3909211388
  H        12.1909138900       10.3734205320        6.9084108410
  H        12.3967182915        8.7643841809        7.2959874227
  H        17.6891525651        8.5738218723       10.6221462635
  H        14.8436402707        7.8859659013       11.2969726938
  H         7.8850148888       10.5169668686       11.3705090854
  H         7.6711148403        9.5710950960        9.7694439949
  H         8.7744664211        9.0012367184       10.9615959377
  H         9.6099672379       12.6613008081        9.0958748071
  H         8.0372194599       12.0099261555        8.6172690875
  H         8.2586193068       12.5718884136       10.2246180037
  H         8.4696979804        5.1859904135        7.4094785082
  H         8.2391353062        6.9636881813        7.2312639373
  H        12.0658690775        9.3743458280       12.0504238362
  H        11.9839223707       10.9496005103        9.4178066117
  C        14.4724736232       10.2466809483        5.6111297726
  H        19.9968960388       10.3360908091        8.4903563131
  H        11.0719979645        5.5449790106        9.7057306159
  H        15.2224579011       10.0594220978        4.7945550216
  H        13.4706131381        9.8602760249        5.3597075602
  H        14.3858200108       11.4225660348        5.7067364858
  H        10.0153310265       10.9256153587       10.6284150287
      57
 i =       41, time =       20.500, E =      -287.9995951554
  C        17.3029793661       10.4278308337        6.5094809807
  C        16.3875395160        9.8025306350        7.3319495035
  C        16.7441866676        9.3774279805        8.6280437894
  C        18.0679307069        9.5419569346        9.1327936964
  C        18.9545379627       10.1728882426        8.2441854576
  C        18.5835477561       10.6233899702        7.0104169446
  C        15.7619387034        8.7832656360        9.5045850657
  C        14.3628108489        9.0140372973        9.2886329572
  C        14.0246244009        9.8968596877        8.1041452842
  C        14.9397626996        9.5402094811        6.8756750399
  C        13.4112490326        8.6301474911       10.2430025005
  C        11.9332235273        8.9627060452       10.1657246863
  C        11.6831919236        9.9559781146        9.0593831532
  C        12.5294738039        9.7469997751        7.7767927872
  C        11.2729062271        7.5681959658        9.8110754568
  C        10.2273322716        7.5506535847        8.8332829654
  C         9.6709397354        8.7220974968        8.2302110207
  C        10.2160564878       10.1008862603        8.6999572111
  N         9.3360506697       10.7513090365        9.8750229810
  C         8.7771734481       12.0653077759        9.4146021771
  O        11.3991634154        9.4994657197       11.3580173003
  O        11.7072400695        6.5537290053       10.3920411195
  C         9.6311160875        6.2271979984        8.5209056825
  O        10.2682791138        5.1746052413        9.0207662347
  O         8.6826122082        8.7516486166        7.4205751205
  O        13.8040672393        8.0137479647       11.3667440965
  O        14.7375667364        8.1644728489        6.5749121721
  O        16.1228447505        8.0654042364       10.5600372548
  O        18.4966090299        9.0940489825       10.3309150157
  N         8.5840362133        6.1215581998        7.7078784161
  C         8.2972646497        9.9061609214       10.5711238351
  H        17.0617601104       10.8265492773        5.5237799144
  H        19.3254527815       11.1107990291        6.3746348956
  H        10.1202095657       10.7758526254        7.8735095868
  H        15.4670025953        7.6288526781        6.9579072204
  H        14.2433513999       10.9853506472        8.3949920987
  H        12.1909034221       10.3664033684        6.9125795460
  H        12.3966633133        8.7625921554        7.2970424874
  H        17.6704155270        8.5630982954       10.6219359493
  H        14.8462193866        7.8912766405       11.2872529710
  H         7.8835670967       10.5309030436       11.3609658903
  H         7.6685774746        9.5689687497        9.7619168520
  H         8.7653283929        9.0077018904       10.9703593032
  H         9.6124402475       12.6702491750        9.0965123017
  H         8.0338192489       12.0167846840        8.6243536089
  H         8.2581904159       12.5687616816       10.2255257195
  H         8.4696331313        5.1789870375        7.4187009152
  H         8.2557243543        6.9621563804        7.2408064137
  H        12.0752104269        9.3838399002       12.0511050527
  H        11.9794813162       10.9527362515        9.4117152378
  C        14.4755826568       10.2470578493        5.6079680359
  H        20.0005944232       10.3328909634        8.4961518819
  H        11.0756369080        5.5602587114        9.7135895309
  H        15.2188396733       10.0561689112        4.7918730024
  H        13.4674053415        9.8595362935        5.3576544704
  H        14.3910534118       11.4095970269        5.7025205981
  H        10.0036452041       10.9175554715       10.6288363661
      57
 i =       42, time =       21.000, E =      -287.9999177085
  C        17.3034650596       10.4262450551        6.5097509326
  C        16.3878400726        9.8056535555        7.3336906765
  C        16.7448692998        9.3753169857        8.6277189023
  C        18.0704510531        9.5412909754        9.1321640914
  C        18.9559983310       10.1723655719        8.2470238030
  C        18.5836747110       10.6251965645        7.0116277764
  C        15.7628556016        8.7834385214        9.5031469476
  C        14.3631043516        9.0134352657        9.2885156787
  C        14.0258343326        9.8962489453        8.1014415186
  C        14.9409337223        9.5401122912        6.8746441594
  C        13.4128256945        8.6311014261       10.2432333988
  C        11.9331991477        8.9599686931       10.1649884215
  C        11.6835370530        9.9559176046        9.0606110739
  C        12.5292251494        9.7456188589        7.7761799219
  C        11.2734516218        7.5670352460        9.8111595224
  C        10.2291848249        7.5506753150        8.8331147517
  C         9.6710575189        8.7247233161        8.2298626399
  C        10.2157671143       10.1015851011        8.7007760875
  N         9.3320196895       10.7533558201        9.8764068006
  C         8.7765131297       12.0643209430        9.4166815656
  O        11.3994971236        9.4976125555       11.3553794864
  O        11.7078129279        6.5521485381       10.3930040600
  C         9.6300424434        6.2240824231        8.5207268624
  O        10.2654076986        5.1742671514        9.0189847981
  O         8.6811859223        8.7505141491        7.4211910507
  O        13.8049358684        8.0143263360       11.3679839382
  O        14.7337820873        8.1658805464        6.5750651773
  O        16.1225360425        8.0693098688       10.5620168888
  O        18.4998609414        9.0934845985       10.3287220823
  N         8.5850083380        6.1221913531        7.7075185332
  C         8.2955811381        9.9069012189       10.5725571073
  H        17.0622920141       10.8201596590        5.5164238198
  H        19.3306005588       11.1167010481        6.3657126722
  H        10.1122987559       10.7742669746        7.8565746336
  H        15.4696222319        7.6197176217        6.9565295958
  H        14.2383772579       10.9793565541        8.3981481082
  H        12.1913526786       10.3604285450        6.9188668103
  H        12.3965272368        8.7601225219        7.2995802094
  H        17.6531008077        8.5524011500       10.6230766291
  H        14.8486044448        7.8968867275       11.2768467243
  H         7.8809745937       10.5445079194       11.3512790990
  H         7.6634473134        9.5670424313        9.7545532427
  H         8.7568958985        9.0142518887       10.9798321126
  H         9.6156937259       12.6801263869        9.0966636499
  H         8.0305236816       12.0218922594        8.6303722742
  H         8.2580227277       12.5657405343       10.2277459197
  H         8.4674808802        5.1694809112        7.4260947705
  H         8.2719273418        6.9618818030        7.2496217514
  H        12.0843302891        9.3929751190       12.0523881996
  H        11.9757968939       10.9559162691        9.4065228668
  C        14.4787599861       10.2478491837        5.6047543410
  H        20.0041346522       10.3292986176        8.5030800912
  H        11.0773894405        5.5760553569        9.7207242832
  H        15.2132898806       10.0528125614        4.7900752189
  H        13.4656653003        9.8590338096        5.3549672432
  H        14.3966714124       11.3920865497        5.6984087651
  H         9.9935159680       10.9101900191       10.6295883619
      57
 i =       43, time =       21.500, E =      -287.9995233701
  C        17.3038955598       10.4247200707        6.5099612188
  C        16.3879193266        9.8088277755        7.3352559172
  C        16.7455588409        9.3731096865        8.6275975379
  C        18.0730986738        9.5406350861        9.1313560714
  C        18.9577406392       10.1718984607        8.2500177299
  C        18.5839218178       10.6270792669        7.0126416236
  C        15.7636929270        8.7833877010        9.5020008793
  C        14.3632657891        9.0129323920        9.2883759318
  C        14.0269647366        9.8958295361        8.0987385988
  C        14.9420865383        9.5401286402        6.8737639499
  C        13.4147818305        8.6321356913       10.2435115547
  C        11.9333117405        8.9569662469       10.1640281889
  C        11.6838835606        9.9561459078        9.0616556188
  C        12.5289690617        9.7441193393        7.7754455372
  C        11.2738949752        7.5662109994        9.8111532105
  C        10.2307537468        7.5505750869        8.8330435103
  C         9.6709513542        8.7274640788        8.2293911410
  C        10.2153884622       10.1020214121        8.7016116659
  N         9.3280140505       10.7553554416        9.8776738917
  C         8.7758911129       12.0634283183        9.4188419635
  O        11.3998772611        9.4957397587       11.3528928455
  O        11.7084562361        6.5504204751       10.3939948620
  C         9.6293496216        6.2211371913        8.5208384369
  O        10.2624721786        5.1740047800        9.0170481028
  O         8.6799365007        8.7493085941        7.4219497804
  O        13.8057275246        8.0149485173       11.3691962541
  O        14.7301412813        8.1670552647        6.5752415170
  O        16.1222194843        8.0733654970       10.5638802185
  O        18.5028585532        9.0928388732       10.3264384286
  N         8.5861810026        6.1225942940        7.7073932995
  C         8.2939623255        9.9076026485       10.5737403606
  H        17.0625484604       10.8130275095        5.5098101054
  H        19.3351354996       11.1221284907        6.3576715278
  H        10.1039161762       10.7733857008        7.8392701546
  H        15.4705267021        7.6118409752        6.9542796841
  H        14.2329787767       10.9708977459        8.4003953301
  H        12.1921065013       10.3557884559        6.9268478245
  H        12.3963057976        8.7569480671        7.3035900758
  H        17.6381553390        8.5423965717       10.6251549218
  H        14.8507931335        7.9027337811       11.2659545837
  H         7.8771426189       10.5577465824       11.3414862385
  H         7.6561646244        9.5654950063        9.7479289254
  H         8.7493307569        9.0206309949       10.9901542616
  H         9.6191506228       12.6904546135        9.0965736173
  H         8.0272738998       12.0252109264        8.6352201043
  H         8.2580890694       12.5628894512       10.2313762860
  H         8.4632720623        5.1583544211        7.4318536178
  H         8.2872827326        6.9636238014        7.2571088364
  H        12.0926934055        9.4018596716       12.0536707625
  H        11.9729283381       10.9591054271        9.4023055176
  C        14.4819711653       10.2489726932        5.6014929361
  H        20.0073318425       10.3253069762        8.5110656216
  H        11.0773131447        5.5922314502        9.7272001893
  H        15.2061100932       10.0492569172        4.7888827112
  H        13.4656811428        9.8588744324        5.3517337001
  H        14.4026243077       11.3709737095        5.6944541079
  H         9.9853667457       10.9037052623       10.6310574821
      57
 i =       44, time =       22.000, E =      -287.9985888975
  C        17.3042760163       10.4232648107        6.5100880389
  C        16.3877720901        9.8120498068        7.3366500718
  C        16.7462637918        9.3708061176        8.6276761373
  C        18.0758681954        9.5399695574        9.1303869691
  C        18.9597893151       10.1715073968        8.2531452753
  C        18.5843374537       10.6290617775        7.0134466236
  C        15.7644484274        8.7831263747        9.5011318650
  C        14.3633079398        9.0125283362        9.2882000025
  C        14.0280014525        9.8955665236        8.0960331952
  C        14.9432256306        9.5402629621        6.8730240623
  C        13.4171056820        8.6332474853       10.2438424585
  C        11.9335713427        8.9536993951       10.1628383795
  C        11.6842278909        9.9566649152        9.0625049344
  C        12.5287194858        9.7424676560        7.7746292000
  C        11.2742327084        7.5657310357        9.8110458037
  C        10.2320411005        7.5503582329        8.8330615402
  C         9.6706229909        8.7303019590        8.2288125750
  C        10.2149024921       10.1022470969        8.7023904996
  N         9.3240225059       10.7572917646        9.8788013804
  C         8.7753438570       12.0626801911        9.4210812829
  O        11.4003362501        9.4938340629       11.3505860491
  O        11.7091634833        6.5485308627       10.3950101387
  C         9.6290433797        6.2183599508        8.5212396906
  O        10.2594709185        5.1738233758        9.0149618343
  O         8.6788624257        8.7480269183        7.4228574833
  O        13.8064548405        8.0156242612       11.3703743569
  O        14.7266456062        8.1679709382        6.5754569426
  O        16.1219047683        8.0775789218       10.5656386578
  O        18.5055578626        9.0920717648       10.3240722887
  N         8.5875610832        6.1226559110        7.7075068957
  C         8.2923316748        9.9082865227       10.5746210981
  H        17.0626122457       10.8050384938        5.5042309692
  H        19.3386213951       11.1267805871        6.3509426981
  H        10.0952044238       10.7726513920        7.8224693006
  H        15.4691956896        7.6056444305        6.9508961851
  H        14.2272659160       10.9603619977        8.4017830828
  H        12.1929895803       10.3527943110        6.9360433039
  H        12.3959902108        8.7530477289        7.3090492055
  H        17.6262491721        8.5335779907       10.6278447750
  H        14.8527890371        7.9087527532       11.2547797770
  H         7.8720024238       10.5705709337       11.3315859682
  H         7.6471758063        9.5644937920        9.7426029799
  H         8.7427517710        9.0266397627       11.0014473489
  H         9.6222477050       12.7007638768        9.0964809376
  H         8.0240561760       12.0267220942        8.6388638887
  H         8.2583870626       12.5602392772       10.2364525960
  H         8.4570833928        5.1466484195        7.4362291798
  H         8.3014520718        6.9679641593        7.2628038484
  H        12.0998264525        9.4105770806       12.0544143266
  H        11.9709183769       10.9622525119        9.3991228968
  C        14.4851882116       10.2503242883        5.5981913692
  H        20.0100368214       10.3209144119        8.5200432676
  H        11.0755116642        5.6086424588        9.7331191372
  H        15.1976731116       10.0453802042        4.7879392202
  H        13.4676473831        9.8591303128        5.3480260577
  H        14.4088467277       11.3475147773        5.6907335230
  H         9.9794943698       10.8982340019       10.6335092636
      57
 i =       45, time =       22.500, E =      -287.9974657101
  C        17.3046057228       10.4219161445        6.5101130696
  C        16.3873995442        9.8152448183        7.3378521563
  C        16.7469768713        9.3684580124        8.6279455276
  C        18.0786906300        9.5392888538        9.1292947635
  C        18.9621180450       10.1712204661        8.2563141986
  C        18.5849503738       10.6311169556        7.0140242302
  C        15.7651046232        8.7826752605        9.5005416386
  C        14.3632448848        9.0122310044        9.2879782092
  C        14.0289064727        9.8954172411        8.0933770587
  C        14.9443292944        9.5405145672        6.8724274437
  C        13.4197299304        8.6344097903       10.2442238105
  C        11.9339813129        8.9502432869       10.1614404555
  C        11.6845607036        9.9574633338        9.0631328734
  C        12.5284962262        9.7406669717        7.7737921838
  C        11.2744570083        7.5656070742        9.8108324208
  C        10.2330230347        7.5500384910        8.8331611717
  C         9.6700848353        8.7331553196        8.2281584166
  C        10.2143028119       10.1023064632        8.7030278466
  N         9.3201315887       10.7591095809        9.8797558907
  C         8.7749071100       12.0621405242        9.4233489596
  O        11.4008901472        9.4919257269       11.3485292024
  O        11.7099098579        6.5465122021       10.3960225899
  C         9.6291271813        6.2158059606        8.5219141299
  O        10.2564675726        5.1737288765        9.0127780142
  O         8.6779824928        8.7466926924        7.4238976129
  O        13.8071155384        8.0163484422       11.3714864615
  O        14.7233560225        8.1685946759        6.5757150919
  O        16.1216083434        8.0818653050       10.5672656586
  O        18.5078733942        9.0911702212       10.3216812208
  N         8.5891124223        6.1222890732        7.7078453999
  C         8.2906529533        9.9089575142       10.5751408738
  H        17.0625477462       10.7962963857        5.5000064534
  H        19.3406682868       11.1303388254        6.3459938014
  H        10.0864974291       10.7715872797        7.8073328241
  H        15.4653844063        7.6014989177        6.9463209424
  H        14.2214967734       10.9485280035        8.4023814200
  H        12.1937975857       10.3518064188        6.9457342835
  H        12.3955747951        8.7485045297        7.3157864834
  H        17.6180717061        8.5264852679       10.6308271181
  H        14.8545610318        7.9147396677       11.2437779077
  H         7.8656399482       10.5826337643       11.3217652279
  H         7.6371170854        9.5641946144        9.7391813581
  H         8.7373616432        9.0320303163       11.0135368525
  H         9.6244148493       12.7103946093        9.0966027454
  H         8.0209769890       12.0264086460        8.6412739100
  H         8.2589311866       12.5578433928       10.2428169310
  H         8.4491818744        5.1356906343        7.4394053923
  H         8.3139497342        6.9750532960        7.2663396242
  H        12.1052131595        9.4189905439       12.0541785902
  H        11.9698312292       10.9652212568        9.3970808070
  C        14.4883194928       10.2517440156        5.5949337618
  H        20.0120911251       10.3162289160        8.5297489412
  H        11.0721813789        5.6247653477        9.7384819423
  H        15.1886044478       10.0411310689        4.7868504468
  H        13.4715914546        9.8598282633        5.3439867326
  H        14.4151153767       11.3238420091        5.6874315287
  H         9.9761424597       10.8939628181       10.6369787006
      57
 i =       46, time =       23.000, E =      -287.9964905199
  C        17.3048977808       10.4206630816        6.5100302008
  C        16.3867986563        9.8184367373        7.3388861669
  C        16.7477125172        9.3660464382        8.6283978750
  C        18.0815807424        9.5385672893        9.1280834020
  C        18.9647608347       10.1710532994        8.2595289304
  C        18.5857926822       10.6332719691        7.0143889804
  C        15.7656674820        8.7820453285        9.5002076686
  C        14.3630923379        9.0120367433        9.2876951979
  C        14.0296716196        9.8953209160        8.0907348727
  C        14.9454092966        9.5408862147        6.8719536199
  C        13.4226594895        8.6356308042       10.2446638307
  C        11.9345537938        8.9465723385       10.1598173122
  C        11.6848847868        9.9585475969        9.0635409545
  C        12.5283104666        9.7386706698        7.7729695858
  C        11.2745721835        7.5658333588        9.8105076471
  C        10.2337136343        7.5496245808        8.8333360283
  C         9.6693400285        8.7360293413        8.2274447720
  C        10.2135682051       10.1022425682        8.7034723647
  N         9.3163166954       10.7608157223        9.8805523448
  C         8.7745862065       12.0618469979        9.4256658209
  O        11.4015621932        9.4899875177       11.3467133613
  O        11.7106904572        6.5443419751       10.3970344313
  C         9.6295926958        6.2134447253        8.5228546577
  O        10.2534326164        5.1737197474        9.0104842882
  O         8.6772812400        8.7452895914        7.4250802621
  O        13.8077294848        8.0171367572       11.3725371550
  O        14.7202135239        8.1689318471        6.5760195166
  O        16.1213360045        8.0862719939       10.5687879080
  O        18.5098129554        9.0901038745       10.3192474854
  N         8.5908316742        6.1214425008        7.7083861160
  C         8.2888477845        9.9096384298       10.5752805260
  H        17.0623990289       10.7866936830        5.4971928410
  H        19.3411104767       11.1327071292        6.3429821038
  H        10.0778493590       10.7697927863        7.7943857758
  H        15.4590263513        7.5994138343        6.9405025546
  H        14.2157680251       10.9359682555        8.4023403593
  H        12.1943623015       10.3530694753        6.9555064681
  H        12.3950388137        8.7432919331        7.3237899211
  H        17.6138103799        8.5212920616       10.6339245852
  H        14.8561464749        7.9206726804       11.2330598838
  H         7.8580058311       10.5939605821       11.3118833845
  H         7.6262921991        9.5646846751        9.7380220991
  H         8.7331056343        9.0368373098       11.0265485371
  H         9.6252651554       12.7190669097        9.0971169369
  H         8.0180898609       12.0243091885        8.6425941375
  H         8.2597684523       12.5556434645       10.2504077341
  H         8.4396563621        5.1263446156        7.4416771321
  H         8.3248770978        6.9848147588        7.2677488003
  H        12.1086801446        9.4272032626       12.0526807484
  H        11.9696596302       10.9679594396        9.3961785620
  C        14.4913814094       10.2530940855        5.5917042982
  H        20.0134697932       10.3112323111        8.5402080023
  H        11.0674794817        5.6405681620        9.7434813242
  H        15.1792917074       10.0363296172        4.7851683293
  H        13.4774968969        9.8609680309        5.3396252977
  H        14.4213860661       11.3016471405        5.6846443944
  H         9.9752071682       10.8908575954       10.6413925900
      57
 i =       47, time =       23.500, E =      -287.9960294111
  C        17.3051612958       10.4195185160        6.5098433455
  C        16.3859782714        9.8215818350        7.3397551656
  C        16.7484700854        9.3636033001        8.6290155966
  C        18.0844913998        9.5377949373        9.1267766336
  C        18.9676946858       10.1710250293        8.2627272503
  C        18.5868701845       10.6355024578        7.0145547131
  C        15.7661307865        8.7812576030        9.5001192277
  C        14.3628687905        9.0119475891        9.2873408262
  C        14.0302701588        9.8952111381        8.0881236994
  C        14.9464528905        9.5413728143        6.8715923792
  C        13.4258401483        8.6368942161       10.2451621319
  C        11.9352905239        8.9427370670       10.1579828460
  C        11.6851974276        9.9599041447        9.0637222860
  C        12.5281750159        9.7364767769        7.7722088807
  C        11.2745812683        7.5663985011        9.8100746712
  C        10.2341091971        7.5491349439        8.8335772882
  C         9.6684069492        8.7388682363        8.2267047168
  C        10.2126928650       10.1020902022        8.7036734540
  N         9.3126444986       10.7623826497        9.8812004938
  C         8.7743803085       12.0618399625        9.4280072158
  O        11.4023544149        9.4880334862       11.3451603308
  O        11.7114822963        6.5420452726       10.3980251662
  C         9.6304215078        6.2112970283        8.5240329866
  O        10.2503999385        5.1737929433        9.0081163345
  O         8.6767577970        8.7438298991        7.4263901295
  O        13.8083029213        8.0179893714       11.3735086832
  O        14.7172174406        8.1689894621        6.5763610646
  O        16.1210976081        8.0907576069       10.5701989472
  O        18.5113488623        9.0888680859       10.3168031615
  N         8.5926728355        6.1201177737        7.7090857691
  C         8.2868846534        9.9103343095       10.5750293197
  H        17.0621899440       10.7763547351        5.4958167065
  H        19.3398823560       11.1338131001        6.3420327594
  H        10.0694803142       10.7670094020        7.7843029340
  H        15.4503933680        7.5992792111        6.9336118512
  H        14.2103058093       10.9236094727        8.4018388733
  H        12.1945297659       10.3567572206        6.9648074415
  H        12.3943667945        8.7375021460        7.3328781557
  H        17.6136828064        8.5182282152       10.6369393068
  H        14.8575583871        7.9264031493       11.2229595830
  H         7.8492238090       10.6043182154       11.3019933521
  H         7.6151598461        9.5660018449        9.7394199661
  H         8.7299678503        9.0410948238       11.0402880304
  H         9.6244895622       12.7263898723        9.0981504458
  H         8.0155469702       12.0205056532        8.6429864056
  H         8.2609468289       12.5536042255       10.2589600968
  H         8.4287873263        5.1195056926        7.4432475918
  H         8.3342258995        6.9966367396        7.2672328325
  H        12.1101070836        9.4351222621       12.0498091476
  H        11.9703968299       10.9703474263        9.3964333826
  C        14.4943363008       10.2541986935        5.5885547214
  H        20.0141685392       10.3060192285        8.5512446005
  H        11.0616618544        5.6556705686        9.7482051651
  H        15.1703072244       10.0308968826        4.7824873144
  H        13.4851275436        9.8624938814        5.3350222306
  H        14.4274824455       11.2832500538        5.6825450053
  H         9.9764643422       10.8889099909       10.6464223355
      57
 i =       48, time =       24.000, E =      -287.9965187397
  C        17.3054102438       10.4184817194        6.5095663925
  C        16.3849467787        9.8246599364        7.3404738044
  C        16.7492542566        9.3611437148        8.6297809560
  C        18.0873948322        9.5369585485        9.1253848776
  C        18.9709084161       10.1711505722        8.2658719811
  C        18.5881813747       10.6377920328        7.0145488366
  C        15.7664941057        8.7803286223        9.5002629901
  C        14.3625928002        9.0119636654        9.2869035434
  C        14.0306824859        9.8950168538        8.0855386328
  C        14.9474542443        9.5419697000        6.8713283854
  C        13.4292365116        8.6381928762       10.2457207992
  C        11.9361956146        8.9387637241       10.1559404785
  C        11.6854995827        9.9615241080        9.0636775159
  C        12.5280964579        9.7340782619        7.7715417877
  C        11.2744906169        7.5672857598        9.8095376308
  C        10.2342132773        7.5485872475        8.8338782336
  C         9.6673020280        8.7416370590        8.2259675298
  C        10.2116688499       10.1018760128        8.7035991811
  N         9.3091595779       10.7637990034        9.8817274566
  C         8.7742721589       12.0621472188        9.4303683722
  O        11.4032638381        9.4860639413       11.3438656555
  O        11.7122665961        6.5396350622       10.3989808504
  C         9.6315900556        6.2093648249        8.5254218626
  O        10.2473813093        5.1739417294        9.0056940743
  O         8.6764027414        8.7423159688        7.4278176465
  O        13.8088465443        8.0189116377       11.3743923701
  O        14.7143317329        8.1687914993        6.5767259214
  O        16.1208981894        8.0953157396       10.5715049273
  O        18.5124790710        9.0874560536       10.3143618521
  N         8.5945974028        6.1183510037        7.7098967764
  C         8.2847314297        9.9110514792       10.5743967304
  H        17.0619217764       10.7653770176        5.4957661994
  H        19.3370643771       11.1337001517        6.3431110285
  H        10.0615233594       10.7630883754        7.7774815912
  H        15.4399617248        7.6007640332        6.9258950079
  H        14.2052902614       10.9123314298        8.4010814632
  H        12.1942019449       10.3629262157        6.9732735043
  H        12.3935358731        8.7312103184        7.3429053068
  H        17.6177620557        8.5174062140       10.6397343566
  H        14.8588360513        7.9318290594       11.2137157408
  H         7.8393932543       10.6135611496       11.2920705999
  H         7.6040286945        9.5681301541        9.7435157995
  H         8.7278320207        9.0449773890       11.0545945273
  H         9.6219188197       12.7321404648        9.0997811383
  H         8.0134991480       12.0150977416        8.6426738115
  H         8.2625244911       12.5516555010       10.2682143135
  H         8.4167933185        5.1157572299        7.4443010800
  H         8.3421790670        7.0096888490        7.2651909688
  H        12.1095727637        9.4427037561       12.0456131682
  H        11.9720151744       10.9722872822        9.3978329549
  C        14.4971823450       10.2549064841        5.5855096450
  H        20.0142552542       10.3006599277        8.5627667025
  H        11.0549685858        5.6698062098        9.7527802746
  H        15.1621051501       10.0247460232        4.7784558423
  H        13.4941600725        9.8643205955        5.3302101285
  H        14.4332958921       11.2706462790        5.6812674748
  H         9.9795334568       10.8880361892       10.6516373892
      57
 i =       49, time =       24.500, E =      -287.9982666687
  C        17.3056600532       10.4175519614        6.5092239422
  C        16.3837196733        9.8276400937        7.3410570887
  C        16.7500668449        9.3586923787        8.6306706613
  C        18.0902516291        9.5360502206        9.1239185667
  C        18.9743727747       10.1714413568        8.2689169476
  C        18.5897071207       10.6401087702        7.0144084146
  C        15.7667570162        8.7792775210        9.5006262247
  C        14.3622843086        9.0120848712        9.2863740939
  C        14.0308898481        9.8946705024        8.0829834808
  C        14.9484030020        9.5426680097        6.8711465021
  C        13.4327995843        8.6395152049       10.2463391628
  C        11.9372684438        8.9346949943       10.1537020935
  C        11.6857922350        9.9633897396        9.0634112278
  C        12.5280756257        9.7314884833        7.7709896283
  C        11.2743091178        7.5684688078        9.8089053520
  C        10.2340312286        7.5480024447        8.8342313788
  C         9.6660478195        8.7442910985        8.2252667738
  C        10.2104952441       10.1016196438        8.7032335165
  N         9.3059211492       10.7650512634        9.8821650254
  C         8.7742333691       12.0627839431        9.4327391808
  O        11.4042745308        9.4840864792       11.3428174464
  O        11.7130205927        6.5371360170       10.3998835614
  C         9.6330646708        6.2076563476        8.5269840680
  O        10.2443987395        5.1741555594        9.0032475068
  O         8.6762050461        8.7407559831        7.4293454541
  O        13.8093686362        8.0199048268       11.3751776266
  O        14.7115184709        8.1683756615        6.5770928166
  O        16.1207402293        8.0999266379       10.5727085385
  O        18.5132070612        9.0858709617       10.3119455858
  N         8.5965596152        6.1162154104        7.7107664918
  C         8.2823766646        9.9117907547       10.5734116075
  H        17.0615767154       10.7539347337        5.4968225156
  H        19.3328832224       11.1325057057        6.3460463273
  H        10.0541127661       10.7580150218        7.7741597654
  H        15.4284725212        7.6033422143        6.9177287774
  H        14.2009019333       10.9030184065        8.4002768055
  H        12.1933485962       10.3714619085        6.9806626623
  H        12.3925230165        8.7245315196        7.3536717541
  H        17.6260182169        8.5188733822       10.6421997992
  H        14.8600278776        7.9368354487       11.2055773701
  H         7.8286710168       10.6215240535       11.2821309804
  H         7.5931673303        9.5709901845        9.7502903878
  H         8.7265350888        9.0487270285       11.0692037252
  H         9.6175274839       12.7361835197        9.1020268523
  H         8.0121079982       12.0082314806        8.6419095586
  H         8.2645487349       12.5497263165       10.2778505254
  H         8.4039251690        5.1154347894        7.4449741451
  H         8.3489459072        7.0229508441        7.2621339352
  H        12.1073249604        9.4498713345       12.0403227981
  H        11.9744660530       10.9736818861        9.4003414050
  C        14.4999207093       10.2551069378        5.5826002492
  H        20.0138521429       10.2952538256        8.5746504809
  H        11.0476699635        5.6826650590        9.7573116291
  H        15.1550810209       10.0178557980        4.7728468036
  H        13.5041241500        9.8663244563        5.3252220045
  H        14.4387423110       11.2653476005        5.6808976511
  H         9.9839324769       10.8881185767       10.6565187647
      57
 i =       50, time =       25.000, E =      -288.0012145630
  C        17.3059310863       10.4167140519        6.5088449288
  C        16.3823005917        9.8305282922        7.3415294610
  C        16.7509194425        9.3562444629        8.6316700831
  C        18.0930567375        9.5350533983        9.1223651492
  C        18.9780953856       10.1719092741        8.2718562875
  C        18.5914346593       10.6424422645        7.0141775876
  C        15.7669234641        8.7781097712        9.5012018744
  C        14.3619595986        9.0123125110        9.2857375397
  C        14.0308795066        9.8941106947        8.0804325793
  C        14.9492996771        9.5434655846        6.8710291575
  C        13.4365234407        8.6408660066       10.2470233906
  C        11.9385201697        8.9305259052       10.1512534287
  C        11.6860807692        9.9655030539        9.0629279654
  C        12.5281065035        9.7287021565        7.7705530295
  C        11.2740451437        7.5699297264        9.8081814957
  C        10.2335679040        7.5473952645        8.8346338253
  C         9.6646531340        8.7468187585        8.2246285561
  C        10.2091602179       10.1013298515        8.7025715158
  N         9.3029473258       10.7661436163        9.8825522035
  C         8.7742260222       12.0637605743        9.4351418653
  O        11.4053737415        9.4820843903       11.3419797343
  O        11.7137300418        6.5345442669       10.4007259042
  C         9.6348246081        6.2061587295        8.5286971801
  O        10.2414381807        5.1744233023        9.0007787109
  O         8.6761488331        8.7391395695        7.4309725980
  O        13.8098833317        8.0209824329       11.3758648173
  O        14.7086947821        8.1677854374        6.5774400485
  O        16.1206209299        8.1046302125       10.5738284409
  O        18.5135548208        9.0841017686       10.3095458947
  N         8.5985414350        6.1137790377        7.7116560755
  C         8.2797926590        9.9125604977       10.5721055770
  H        17.0611156588       10.7420923626        5.4986872101
  H        19.3276442058       11.1304418094        6.3505773552
  H        10.0472619660       10.7518276662        7.7743528676
  H        15.4167159761        7.6063580956        6.9094708274
  H        14.1972355070       10.8963129883        8.3995965046
  H        12.1920019506       10.3821947329        6.9869879498
  H        12.3912900878        8.7175118751        7.3650946874
  H        17.6384310358        8.5226222319       10.6442983218
  H        14.8612076652        7.9413780706       11.1986659760
  H         7.8170971287       10.6281619343       11.2720809202
  H         7.5826263300        9.5744836888        9.7596642502
  H         8.7258597687        9.0526830760       11.0839895177
  H         9.6113690333       12.7385435942        9.1048787926
  H         8.0115065242       11.9999918445        8.6409471046
  H         8.2670778122       12.5477242940       10.2876604929
  H         8.3902511468        5.1186110942        7.4453647007
  H         8.3548294343        7.0355493952        7.2585664263
  H        12.1037409951        9.4566364307       12.0342570473
  H        11.9777189871       10.9744643075        9.4039379156
  C        14.5025985234       10.2547613533        5.5798174799
  H        20.0131204147       10.2898417936        8.5869265099
  H        11.0399496482        5.6941138418        9.7619531315
  H        15.1494290148       10.0101773512        4.7655088713
  H        13.5145769912        9.8683817087        5.3200136927
  H        14.4438666381       11.2679444669        5.6814286424
  H         9.9891968582       10.8890167751       10.6605988029
      57
 i =       51, time =       25.500, E =      -288.0048040793
  C        17.3062403930       10.4159658520        6.5084712700
  C        16.3807189256        9.8332801298        7.3419079482
  C        16.7518088101        9.3538378146        8.6327466123
  C        18.0957556868        9.5339705100        9.1207331665
  C        18.9820174419       10.1725566560        8.2746358807
  C        18.5933119308       10.6447357184        7.0139113663
  C        15.7669944858        8.7768494628        9.5019758261
  C        14.3616404184        9.0126448821        9.2849900058
  C        14.0306413620        9.8933016120        8.0779089153
  C        14.9501282087        9.5443458405        6.8709616629
  C        13.4403391685        8.6422273219       10.2477670907
  C        11.9399406087        8.9263245834       10.1486220982
  C        11.6863661818        9.9678285822        9.0622413959
  C        12.5281767186        9.7257732215        7.7702282442
  C        11.2737116439        7.5716230153        9.8073826033
  C        10.2328349266        7.5467910102        8.8350777295
  C         9.6631508153        8.7491640826        8.2240902799
  C        10.2076775929       10.1010123291        8.7016322605
  N         9.3003055722       10.7670616763        9.8829186362
  C         8.7742058228       12.0650608236        9.4375605452
  O        11.4065224986        9.4800751042       11.3413233227
  O        11.7143677368        6.5319010417       10.4014853037
  C         9.6368167786        6.2048874868        8.5305079490
  O        10.2385389276        5.1747266385        8.9983342257
  O         8.6762187336        8.7374846586        7.4326689837
  O        13.8103951138        8.0221384648       11.3764430711
  O        14.7058202474        8.1670798570        6.5777369943
  O        16.1205365615        8.1093884482       10.5748643112
  O        18.5135457400        9.0821726617       10.3071942728
  N         8.6004972524        6.1111625139        7.7125184824
  C         8.2770060105        9.9133560345       10.5705423613
  H        17.0604941027       10.7301374482        5.5009659503
  H        19.3218527394       11.1278301276        6.3562621533
  H        10.0410752540       10.7447734727        7.7779259636
  H        15.4058012896        7.6090045101        6.9016642166
  H        14.1944105335       10.8927812896        8.3991680326
  H        12.1902821316       10.3946371813        6.9922955483
  H        12.3898164928        8.7103261539        7.3768876885
  H        17.6546856491        8.5285110486       10.6460079776
  H        14.8624377282        7.9453415450       11.1932025631
  H         7.8049127902       10.6333347719       11.2620186147
  H         7.5725541638        9.5784064253        9.7712809052
  H         8.7255854460        9.0571370308       11.0985444493
  H         9.6037167055       12.7392986510        9.1082309848
  H         8.0118200438       11.9906132532        8.6400465289
  H         8.2701093889       12.5456021561       10.2972798769
  H         8.3760319830        5.1250850677        7.4455123591
  H         8.3600020589        7.0464661787        7.2550259776
  H        12.0993827726        9.4628943869       12.0279630035
  H        11.9816852219       10.9745653053        9.4085360780
  C        14.5052268606       10.2539124024        5.5771968767
  H        20.0122614966       10.2845637414        8.5994222435
  H        11.0321176492        5.7038335909        9.7667680205
  H        15.1453255061       10.0018519555        4.7565653059
  H        13.5248353870        9.8703202258        5.3146163381
  H        14.4486857645       11.2780490289        5.6827441411
  H         9.9947915374       10.8905697083       10.6633778451
      57
 i =       52, time =       26.000, E =      -288.0081969035
  C        17.3066092838       10.4152925991        6.5081436263
  C        16.3789861580        9.8358917290        7.3422167951
  C        16.7527431452        9.3514762829        8.6338806782
  C        18.0983333256        9.5327920441        9.1190052340
  C        18.9861301073       10.1733901028        8.2772461850
  C        18.5953024679       10.6469600007        7.0136671771
  C        15.7669738469        8.7755034302        9.5029437717
  C        14.3613434171        9.0130837915        9.2841195534
  C        14.0301695073        9.8922224303        8.0754063755
  C        14.9508843737        9.5453025049        6.8709283287
  C        13.4442307598        8.6436004845       10.2485722129
  C        11.9415366682        8.9221023965       10.1458022350
  C        11.6866538998        9.9703580624        9.0613599054
  C        12.5282693088        9.7227270860        7.7699957187
  C        11.2733179558        7.5735200748        9.8065158200
  C        10.2318381767        7.5462063472        8.8355619340
  C         9.6615537561        8.7513069503        8.2236804060
  C        10.2060462170       10.1006607028        8.7004397514
  N         9.2980162229       10.7678071203        9.8832941017
  C         8.7741239010       12.0666700599        9.4400160479
  O        11.4076915897        9.4780476634       11.3408010827
  O        11.7149163023        6.5292115196       10.4021506127
  C         9.6390104546        6.2038386066        8.5323849268
  O        10.2357011788        5.1750483102        8.9959262857
  O         8.6763978512        8.7357875705        7.4344260971
  O        13.8109149463        8.0233817604       11.3769124601
  O        14.7028162036        8.1663096233        6.5779585066
  O        16.1204788457        8.1142300223       10.5758322623
  O        18.5132197498        9.0800905608       10.3048853581
  N         8.6024173951        6.1084590953        7.7133283309
  C         8.2740170991        9.9141852481       10.5687758183
  H        17.0596548056       10.7182015227        5.5032515070
  H        19.3160359077       11.1250284836        6.3626299145
  H        10.0355284076       10.7371184719        7.7845822764
  H        15.3966723222        7.6105108812        6.8947223312
  H        14.1924438704       10.8926229031        8.3990292266
  H        12.1883442029       10.4083334348        6.9968342319
  H        12.3880628416        8.7030561053        7.3889171081
  H        17.6744920484        8.5363412751       10.6474088086
  H        14.8638032526        7.9486862234       11.1892816810
  H         7.7921986541       10.6370294081       11.2519255024
  H         7.5628653547        9.5825574165        9.7847947798
  H         8.7254807281        9.0624229472       11.1126584607
  H         9.5948739669       12.7386596563        9.1119682423
  H         8.0131323128       11.9802262930        8.6394307598
  H         8.2736513795       12.5433026513       10.3065086645
  H         8.3612892081        5.1344793318        7.4454121427
  H         8.3646760891        7.0549875895        7.2519392244
  H        12.0948544657        9.4686413719       12.0219915904
  H        11.9863176123       10.9739442939        9.4140926770
  C        14.5078623146       10.2526665854        5.5747300947
  H        20.0114791476       10.2794869165        8.6121388593
  H        11.0243698710        5.7116943874        9.7718730143
  H        15.1427472814        9.9929750650        4.7461941927
  H        13.5343420525        9.8719990606        5.3089812872
  H        14.4533344210       11.2944325290        5.6846361953
  H        10.0003052990       10.8926282113       10.6644930242
      57
 i =       53, time =       26.500, E =      -288.0105289294
  C        17.3070528454       10.4146896245        6.5079083142
  C        16.3771413733        9.8383206184        7.3424758060
  C        16.7537157491        9.3491987852        8.6350354851
  C        18.1007367220        9.5315279025        9.1171865671
  C        18.9903625531       10.1744014731        8.2796428276
  C        18.5973347321       10.6490499600        7.0135089214
  C        15.7668658747        8.7740984970        9.5040873863
  C        14.3610890948        9.0136246587        9.2831283902
  C        14.0294699060        9.8908940450        8.0729637282
  C        14.9515521953        9.5463145728        6.8709147372
  C        13.4481256482        8.6449666288       10.2494271954
  C        11.9432908783        8.9179352038       10.1428314017
  C        11.6869453370        9.9730430654        9.0603061700
  C        12.5283626349        9.7196421607        7.7698334207
  C        11.2728791380        7.5755605505        9.8056014063
  C        10.2305993181        7.5456659739        8.8360792169
  C         9.6598975704        8.7531963367        8.2234325749
  C        10.2042931655       10.1002659619        8.6990503642
  N         9.2961265058       10.7683711644        9.8836957483
  C         8.7739305083       12.0685375793        9.4424953792
  O        11.4088324236        9.4760209704       11.3403713953
  O        11.7153504011        6.5265209701       10.4027007733
  C         9.6413411984        6.2030246831        8.5342677449
  O        10.2329679319        5.1753640234        8.9936030787
  O         8.6766662679        8.7340712139        7.4362083568
  O        13.8114455454        8.0247024231       11.3772673854
  O        14.6996605022        8.1655284498        6.5780812110
  O        16.1204382260        8.1191121620       10.5767348887
  O        18.5126371285        9.0779035112       10.3026424093
  N         8.6042724910        6.1058052608        7.7140582512
  C         8.2708797434        9.9150467612       10.5668914249
  H        17.0585554581       10.7065901084        5.5051011545
  H        19.3108672317       11.1224782358        6.3690542536
  H        10.0306442857       10.7293464299        7.7937601795
  H        15.3902464989        7.6102103812        6.8890746421
  H        14.1913265168       10.8957340199        8.3991279791
  H        12.1864059243       10.4225435873        7.0008529425
  H        12.3860158015        8.6958927376        7.4008666565
  H        17.6970430954        8.5456458122       10.6486621733
  H        14.8653653763        7.9513374234       11.1870253141
  H         7.7792229322       10.6392183753       11.2419604744
  H         7.5535357097        9.5866338263        9.7995539243
  H         8.7253296107        9.0687549751       11.1259220107
  H         9.5853818659       12.7369408201        9.1158743315
  H         8.0154649545       11.9691253764        8.6392954680
  H         8.2776297342       12.5408263636       10.3150487900
  H         8.3462102096        5.1460753867        7.4450118798
  H         8.3689432358        7.0604299295        7.2496971389
  H        12.0908579239        9.4737959797       12.0170079679
  H        11.9914975471       10.9725907832        9.4204757216
  C        14.5105264286       10.2511917265        5.5724390158
  H        20.0109828680       10.2747543912        8.6248846858
  H        11.0170081890        5.7174864851        9.7772947913
  H        15.1416038026        9.9838280197        4.7348683206
  H        13.5424324215        9.8732741406        5.3031470746
  H        14.4578982579       11.3150377924        5.6867998427
  H        10.0053178641       10.8950181108       10.6636681164
      57
 i =       54, time =       27.000, E =      -288.0113098339
  C        17.3075858132       10.4141478164        6.5078050143
  C        16.3752139312        9.8405456348        7.3427069634
  C        16.7547247483        9.3470259567        8.6361823366
  C        18.1029348624        9.5301819897        9.1152697508
  C        18.9946727435       10.1755843078        8.2818069988
  C        18.5993505065       10.6509582508        7.0134961783
  C        15.7666759612        8.7726530627        9.5053928206
  C        14.3608943192        9.0142647617        9.2820155450
  C        14.0285524132        9.8893565191        8.0706082419
  C        14.9521218245        9.5473671932        6.8709069140
  C        13.4519807736        8.6463171811       10.2503236631
  C        11.9451948207        8.9138691521       10.1397302895
  C        11.6872439949        9.9758490776        9.0590994426
  C        12.5284343542        9.7165794753        7.7697150462
  C        11.2724072423        7.5776933591        9.8046538804
  C        10.2291363500        7.5451887914        8.8366273446
  C         9.6582056671        8.7548011112        8.2233729412
  C        10.2024394328       10.0998096207        8.6975279553
  N         9.2946544087       10.7687529168        9.8841349077
  C         8.7735773190       12.0706104724        9.4450046833
  O        11.4099079979        9.4739993951       11.3399910029
  O        11.7156506951        6.5238547767       10.4031209826
  C         9.6437582422        6.2024487753        8.5361100357
  O        10.2303609179        5.1756501006        8.9913940964
  O         8.6770045965        8.7323481459        7.4379921421
  O        13.8119927358        8.0260971928       11.3775082486
  O        14.6963338306        8.1647674720        6.5780938944
  O        16.1204032204        8.1240198346       10.5775832850
  O        18.5118777026        9.0756585961       10.3004627492
  N         8.6060564386        6.1033162680        7.7146974080
  C         8.2676351721        9.9159483464       10.5649649253
  H        17.0571633269       10.6955019233        5.5061364537
  H        19.3069748246       11.1206024766        6.3749439607
  H        10.0263624188       10.7219814733        7.8047626741
  H        15.3870166190        7.6077307895        6.8849283833
  H        14.1909752071       10.9016862473        8.3993224348
  H        12.1846818984       10.4365868843        7.0046561776
  H        12.3836546473        8.6889713936        7.4125091470
  H        17.7213525892        8.5558032766       10.6500752613
  H        14.8671844275        7.9532692282       11.1864755753
  H         7.7661605571       10.6399620143       11.2322371372
  H         7.5443984675        9.5903342686        9.8149120118
  H         8.7249436077        9.0763084684       11.1380671296
  H         9.5758085053       12.7345408415        9.1197212178
  H         8.0187890636       11.9575441529        8.6397801737
  H         8.2819600311       12.5381863575       10.3227252767
  H         8.3308263168        5.1590412197        7.4442213022
  H         8.3728799583        7.0623710551        7.2485675527
  H        12.0880042341        9.4783320462       12.0135665648
  H        11.9971323764       10.9705202798        9.4275788890
  C        14.5132577267       10.2496602271        5.5703181967
  H        20.0109475699       10.2704661729        8.6375504338
  H        11.0102619616        5.7211240062        9.7830772234
  H        15.1416910408        9.9746692613        4.7231011018
  H        13.5486233976        9.8740608186        5.2971304897
  H        14.4624916808       11.3376668534        5.6889152567
  H        10.0095443725       10.8975879541       10.6607761336
      57
 i =       55, time =       27.500, E =      -288.0103974831
  C        17.3082269425       10.4136523353        6.5078648660
  C        16.3732069851        9.8425781056        7.3429344194
  C        16.7557806482        9.3449467380        8.6373095406
  C        18.1049302308        9.5287400519        9.1132206885
  C        18.9990818448       10.1769467302        8.2837554571
  C        18.6013257952       10.6526690509        7.0136814701
  C        15.7664070691        8.7711663434        9.5068629045
  C        14.3607719222        9.0150100541        9.2807664165
  C        14.0274180123        9.8876473143        8.0683390063
  C        14.9525914044        9.5484605468        6.8708917245
  C        13.4558099059        8.6476631334       10.2512636079
  C        11.9472663488        8.9098932969       10.1364774647
  C        11.6875574971        9.9787791363        9.0577426627
  C        12.5284634217        9.7135570192        7.7696141113
  C        11.2719064663        7.5798958330        9.8036733820
  C        10.2274481140        7.5447854463        8.8372133183
  C         9.6564751225        8.7561153977        8.2235240705
  C        10.2004840192       10.0992601185        8.6959265237
  N         9.2935876639       10.7689572965        9.8846204219
  C         8.7730149320       12.0728567468        9.4475863881
  O        11.4109050175        9.4719589286       11.3396201297
  O        11.7158033419        6.5212000219       10.4034031150
  C         9.6462462334        6.2021057099        8.5378927321
  O        10.2278645306        5.1758858979        8.9892970380
  O         8.6773989685        8.7306081113        7.4397792949
  O        13.8125699007        8.0275829760       11.3776403802
  O        14.6927995896        8.1640240297        6.5779977100
  O        16.1203616507        8.1290065993       10.5784016599
  O        18.5110322195        9.0733857646       10.2983012853
  N         8.6077963220        6.1010656700        7.7152527553
  C         8.2642831178        9.9169139130       10.5630425268
  H        17.0554488952       10.6849492918        5.5060797252
  H        19.3048659086       11.1197567253        6.3798433942
  H        10.0225268422       10.7155196386        7.8169168458
  H        15.3869891016        7.6030215571        6.8822315063
  H        14.1912609133       10.9099067227        8.3994072325
  H        12.1833530235       10.4499910844        7.0085784583
  H        12.3809288704        8.6823255776        7.4237899475
  H        17.7464425326        8.5661094787       10.6521396613
  H        14.8693285372        7.9545018468       11.1876339197
  H         7.7529915074       10.6393781716       11.2227586166
  H         7.5351111549        9.5933949417        9.8303976146
  H         8.7241667224        9.0852856605       11.1490440328
  H         9.5666369000       12.7318768281        9.1233113397
  H         8.0230703402       11.9455536710        8.6409777294
  H         8.2865880689       12.5353870331       10.3295294584
  H         8.3149013674        5.1726331797        7.4429121836
  H         8.3765662275        7.0605864207        7.2487058790
  H        12.0867205322        9.4822917237       12.0120255447
  H        12.0032087971       10.9677407370        9.4353921634
  C        14.5161257623       10.2482088900        5.5683239675
  H        20.0115054771       10.2666559335        8.6501950724
  H        11.0042463019        5.7226207731        9.7893266092
  H        15.1427574550        9.9656459224        4.7112995531
  H        13.5526751998        9.8743462062        5.2908926352
  H        14.4672731028       11.3605316212        5.6907047049
  H        10.0128620373       10.9002386096       10.6557781550
      57
 i =       56, time =       28.000, E =      -288.0079800327
  C        17.3089870020       10.4131956335        6.5081113770
  C        16.3711398849        9.8444104107        7.3431790012
  C        16.7568837309        9.3429676002        8.6383968124
  C        18.1067082554        9.5271983251        9.1110220368
  C        19.0035793457       10.1784866955        8.2854902078
  C        18.6032314141       10.6541574550        7.0141073470
  C        15.7660632626        8.7696514605        9.5084876872
  C        14.3607356714        9.0158614471        9.2793768842
  C        14.0260766307        9.8858277208        8.0661781380
  C        14.9529533933        9.5495864595        6.8708568503
  C        13.4595971356        8.6490048469       10.2522393515
  C        11.9495084660        8.9060313493       10.1330777307
  C        11.6878909404        9.9818121379        9.0562481831
  C        12.5284292216        9.7106162051        7.7695089855
  C        11.2713834107        7.5821265592        9.8026666429
  C        10.2255452383        7.5444695415        8.8378415412
  C         9.6547139755        8.7571205076        8.2239075291
  C        10.1984441711       10.0985841137        8.6943208161
  N         9.2929198858       10.7689848365        9.8851491985
  C         8.7722021981       12.0752233077        9.4502623208
  O        11.4118135817        9.4698927019       11.3392356768
  O        11.7157920773        6.5185649936       10.4035350482
  C         9.6487723622        6.2019962408        8.5395829698
  O        10.2254848541        5.1760474047        8.9873280038
  O         8.6778340609        8.7288564384        7.4415575419
  O        13.8131863339        8.0291646436       11.3776677141
  O        14.6890776959        8.1632782942        6.5778048486
  O        16.1203022455        8.1340818337       10.5792086897
  O        18.5102184576        9.0711479326       10.2961176980
  N         8.6095102546        6.0991371830        7.7157322163
  C         8.2608504505        9.9179633859       10.5611805348
  H        17.0534227930       10.6750052407        5.5047539595
  H        19.3049614636       11.1202350006        6.3833527382
  H        10.0189912935       10.7105778176        7.8293710515
  H        15.3897726407        7.5964017675        6.8807813754
  H        14.1920346228       10.9196417402        8.3991347083
  H        12.1825946079       10.4622035098        7.0128716601
  H        12.3778088966        8.6760431397        7.4345643673
  H        17.7707970596        8.5755483385       10.6555191199
  H        14.8718281369        7.9550529570       11.1904903039
  H         7.7397887144       10.6376132925       11.2136351372
  H         7.5253902503        9.5955158879        9.8454057562
  H         8.7228866056        9.0957506970       11.1587473399
  H         9.5584429313       12.7294037751        9.1264048093
  H         8.0282024615       11.9333159600        8.6429279285
  H         8.2913964925       12.5324817849       10.3354417927
  H         8.2982861924        5.1859868404        7.4409529197
  H         8.3799967549        7.0549779267        7.2501893008
  H        12.0872554867        9.4856727126       12.0125683717
  H        12.0096702014       10.9642915258        9.4438485919
  C        14.5191660689       10.2469609367        5.5664236991
  H        20.0127408952       10.2633902782        8.6627586199
  H        10.9991188210        5.7219931506        9.7960857404
  H        15.1445385622        9.9569836853        4.6999867407
  H        13.5544716117        9.8741774120        5.2844823444
  H        14.4723387999       11.3819065503        5.6919040394
  H        10.0152117206       10.9028683401       10.6487715865
      57
 i =       57, time =       28.500, E =      -288.0048390584
  C        17.3098482818       10.4127855007        6.5085472607
  C        16.3690924980        9.8459854007        7.3434523494
  C        16.7579993850        9.3411495377        8.6393942992
  C        18.1082084764        9.5255979725        9.1087248498
  C        19.0080281294       10.1801544669        8.2869701372
  C        18.6050013882       10.6553699595        7.0147852180
  C        15.7656597497        8.7681677377        9.5102053257
  C        14.3607980255        9.0167935533        9.2778867521
  C        14.0245810041        9.8840169946        8.0642087716
  C        14.9531909438        9.5507041997        6.8707921913
  C        13.4632206068        8.6503048428       10.2532120255
  C        11.9518573704        8.9024165318       10.1296366562
  C        11.6882395118        9.9848371027        9.0546733714
  C        12.5283152007        9.7078774820        7.7693865097
  C        11.2708586336        7.5842785535        9.8016686943
  C        10.2234967242        7.5442612012        8.8384994062
  C         9.6529786614        8.7577751671        8.2245277816
  C        10.1963990605       10.0977680965        8.6928345887
  N         9.2926502264       10.7688371333        9.8856943984
  C         8.7711353839       12.0775869113        9.4529739177
  O        11.4126135336        9.4678546790       11.3388415741
  O        11.7156041735        6.5160316289       10.4035031195
  C         9.6512336143        6.2021206073        8.5411031023
  O        10.2232943527        5.1761068940        8.9855573790
  O         8.6782826782        8.7271503486        7.4432646039
  O        13.8138333542        8.0307996386       11.3775961120
  O        14.6853219168        8.1625137754        6.5775429698
  O        16.1202172660        8.1391027249       10.5800014593
  O        18.5095897329        9.0690810364       10.2939236244
  N         8.6111705451        6.0976453100        7.7161352721
  C         8.2574606374        9.9190873447       10.5594777947
  H        17.0511935333       10.6659849695        5.5021726857
  H        19.3074609136       11.1221764458        6.3851547719
  H        10.0156919546       10.7079023303        7.8408837483
  H        15.3945177976        7.5886866716        6.8802595729
  H        14.1931072582       10.9297862651        8.3982610180
  H        12.1825627262       10.4724057733        7.0175867600
  H        12.3743646483        8.6703822708        7.4443945953
  H        17.7919850949        8.5827008504       10.6608986005
  H        14.8746113304        7.9549506403       11.1949057553
  H         7.7269886373       10.6349157813       11.2052528746
  H         7.5152668337        9.5963686839        9.8589470814
  H         8.7210812680        9.1073604343       11.1668668042
  H         9.5519804619       12.7276187998        9.1286930028
  H         8.0338732243       11.9213409444        8.6455513866
  H         8.2961022229       12.5296349475       10.3403414818
  H         8.2813138226        5.1979472966        7.4383011186
  H         8.3830202665        7.0458292337        7.2529367435
  H        12.0895743608        9.4883729439       12.0150898639
  H        12.0162702016       10.9603361029        9.4526279274
  C        14.5223088401       10.2460406970        5.5646333346
  H        20.0146367852       10.2608164526        8.6748051660
  H        10.9951543920        5.7193489323        9.8031782127
  H        15.1467192416        9.9491379054        4.6899798233
  H        13.5540730034        9.8736809779        5.2781775888
  H        14.4776105936       11.3997952258        5.6922676689
  H        10.0165838405       10.9053212615       10.6402014481
      57
 i =       58, time =       29.000, E =      -288.0019936098
  C        17.3108197633       10.4124135660        6.5091747457
  C        16.3670587123        9.8473213144        7.3437738536
  C        16.7591362676        9.3394708224        8.6402986704
  C        18.1094454695        9.5239148498        9.1062923086
  C        19.0124816517       10.1819642486        8.2882282193
  C        18.6066687355       10.6563268871        7.0157270313
  C        15.7651973468        8.7667145209        9.5120177185
  C        14.3609688929        9.0178161242        9.2762800115
  C        14.0229276932        9.8822557601        8.0624229859
  C        14.9533013500        9.5518199094        6.8706870702
  C        13.4667177267        8.6515816898       10.2541810517
  C        11.9543429287        8.8990221034       10.1261192933
  C        11.6886120319        9.9878686605        9.0530130124
  C        12.5281059799        9.7053335513        7.7692354389
  C        11.2703291373        7.5863378387        9.8006712367
  C        10.2212917409        7.5441665333        8.8392025382
  C         9.6512505445        8.7580807093        8.2254034458
  C        10.1943427254       10.0967742859        8.6915190015
  N         9.2927447458       10.7685152612        9.8862439786
  C         8.7697910981       12.0799278301        9.4557695211
  O        11.4133362138        9.4658144969       11.3384413467
  O        11.7152271252        6.5135713955       10.4032989490
  C         9.6536356071        6.2024746711        8.5424493645
  O        10.2212672501        5.1760438367        8.9839732927
  O         8.6787373857        8.7254753174        7.4449128580
  O        13.8145284988        8.0325108099       11.3774330028
  O        14.6815454387        8.1616736629        6.5772353287
  O        16.1200987446        8.1441320090       10.5808121291
  O        18.5092586762        9.0672247058       10.2916377487
  N         8.6128197156        6.0965960467        7.7164829056
  C         8.2540866856        9.9203207834       10.5579417818
  H        17.0488202370       10.6577617222        5.4984280509
  H        19.3123511198       11.1255971871        6.3852700202
  H        10.0124273249       10.7079763262        7.8508061494
  H        15.4003246546        7.5805562418        6.8802273661
  H        14.1943268029       10.9396790972        8.3965481276
  H        12.1833437816       10.4803734407        7.0228699846
  H        12.3705402988        8.6653358268        7.4532982392
  H        17.8086638670        8.5865977271       10.6691041596
  H        14.8776762671        7.9542582316       11.2008489565
  H         7.7144635184       10.6314802517       11.1976308045
  H         7.5044477651        9.5957530483        9.8707461093
  H         8.7187231934        9.1201259513       11.1735492748
  H         9.5475576777       12.7268355516        9.1300346192
  H         8.0399479162       11.9096183998        8.6488042427
  H         8.3006036835       12.5269119150       10.3444003882
  H         8.2636693246        5.2081148249        7.4348891272
  H         8.3855745206        7.0333627154        7.2568302126
  H        12.0934360778        9.4904119914       12.0192796223
  H        12.0230328496       10.9559019053        9.4617618158
  C        14.5255944343       10.2454904173        5.5628888882
  H        20.0171734703       10.2589425254        8.6864022104
  H        10.9923958627        5.7147992465        9.8106887277
  H        15.1490946198        9.9421783742        4.6815688313
  H        13.5517847823        9.8730314986        5.2720284216
  H        14.4832001839       11.4134240743        5.6916459017
  H        10.0171610897       10.9075732818       10.6303201216
      57
 i =       59, time =       29.500, E =      -288.0003064832
  C        17.3118932989       10.4120795859        6.5099800398
  C        16.3650619255        9.8484131311        7.3441562813
  C        16.7602839453        9.3379352876        8.6410935412
  C        18.1104138178        9.5221466244        9.1037250279
  C        19.0169320932       10.1839061726        8.2892775082
  C        18.6082607669       10.6570432700        7.0169177866
  C        15.7646827267        8.7653159275        9.5138974717
  C        14.3612562667        9.0189250527        9.2745642946
  C        14.0211341232        9.8806039801        8.0608385338
  C        14.9532774618        9.5529229796        6.8705324687
  C        13.4700755234        8.6528356770       10.2551291856
  C        11.9569612068        8.8958738701       10.1225414827
  C        11.6890121338        9.9908773915        9.0512843909
  C        12.5277907542        9.7030101833        7.7690527145
  C        11.2697982003        7.5882595064        9.7996792252
  C        10.2189490811        7.5441933480        8.8399586007
  C         9.6495329771        8.7580303751        8.2265411650
  C        10.1922969683       10.0955867289        8.6904322045
  N         9.2931676546       10.7680209764        9.8867715440
  C         8.7681789058       12.0822018573        9.4586520581
  O        11.4140121543        9.4637727626       11.3380564727
  O        11.7146519260        6.5111914346       10.4029146474
  C         9.6559527047        6.2030514580        8.5435994973
  O        10.2194093879        5.1758380343        8.9825892066
  O         8.6791859594        8.7238419813        7.4464916037
  O        13.8152805469        8.0342967867       11.3771875251
  O        14.6778207988        8.1607111257        6.5769087634
  O        16.1199426385        8.1491536926       10.5816632158
  O        18.5093154098        9.0656277370       10.2892219681
  N         8.6144721272        6.0959805528        7.7167905696
  C         8.2507384828        9.9216818225       10.5565882647
  H        17.0464264553       10.6503162025        5.4937718082
  H        19.3193639761       11.1303405144        6.3838856021
  H        10.0090750494       10.7111897004        7.8584956451
  H        15.4062025191        7.5728227132        6.8802558891
  H        14.1955376534       10.9485987384        8.3938039647
  H        12.1849827251       10.4858319914        7.0287125016
  H        12.3663344333        8.6609730904        7.4611583271
  H        17.8196610844        8.5864982634       10.6806650151
  H        14.8809477391        7.9530523847       11.2082131937
  H         7.7022586677       10.6275526544       11.1909108611
  H         7.4929091043        9.5935164691        9.8804596319
  H         8.7158606071        9.1338093712       11.1788827546
  H         9.5454200862       12.7272701519        9.1303170532
  H         8.0461790873       11.8982980670        8.6525633641
  H         8.3047181786       12.5244366916       10.3477616054
  H         8.2453757226        5.2161932250        7.4307731839
  H         8.3874975387        7.0181444143        7.2616013473
  H        12.0983864052        9.4917511545       12.0246119903
  H        12.0298876234       10.9510802325        9.4711544476
  C        14.5290030827       10.2453401702        5.5611537908
  H        20.0202559631       10.2578102028        8.6974249634
  H        10.9909233348        5.7085236326        9.8185792307
  H        15.1514754885        9.9362557750        4.6751130493
  H        13.5480553410        9.8724504742        5.2662060002
  H        14.4891275491       11.4220655258        5.6899260012
  H        10.0172033818       10.9095878894       10.6196014068
      57
 i =       60, time =       30.000, E =      -287.9999827226
  C        17.3130505512       10.4117859988        6.5109363689
  C        16.3631348977        9.8492524148        7.3446071844
  C        16.7614233670        9.3365521460        8.6417609351
  C        18.1111078604        9.5202994232        9.1010413951
  C        19.0213517063       10.1859596405        8.2901287916
  C        18.6098143903       10.6575431592        7.0183201102
  C        15.7641258681        8.7640056334        9.5158028792
  C        14.3616644002        9.0201093878        9.2727590626
  C        14.0192269181        9.8791195443        8.0594752990
  C        14.9531126022        9.5539967336        6.8703212122
  C        13.4732676718        8.6540618066       10.2560321352
  C        11.9596942260        8.8930104849       10.1189379739
  C        11.6894410733        9.9938191809        9.0495140031
  C        12.5273642252        9.7009354531        7.7688427887
  C        11.2692705120        7.5899911467        9.7987012972
  C        10.2165004222        7.5443469207        8.8407725487
  C         9.6478351423        8.7576225077        8.2279376099
  C        10.1902896332       10.0942129836        8.6896138689
  N         9.2938731156       10.7673588361        9.8872432168
  C         8.7663378916       12.0843665781        9.4616021946
  O        11.4146750580        9.4617413748       11.3377173962
  O        11.7138752230        6.5089091161       10.4023460266
  C         9.6581530585        6.2038374261        8.5445311053
  O        10.2177338753        5.1754732574        8.9814229741
  O         8.6796155275        8.7222686161        7.4479840571
  O        13.8160944848        8.0361461237       11.3768714242
  O        14.6742358645        8.1595909724        6.5765888122
  O        16.1197490684        8.1541215079       10.5825746742
  O        18.5097942793        9.0643085157       10.2866769757
  N         8.6161277979        6.0957488410        7.7170725387
  C         8.2474275260        9.9231793241       10.5554209885
  H        17.0441731813       10.6436437086        5.4885821262
  H        19.3279944179       11.1360925567        6.3813690111
  H        10.0055831108       10.7176866363        7.8635508711
  H        15.4112251645        7.5662568494        6.8799649420
  H        14.1965946107       10.9559029360        8.3899020580
  H        12.1874653380       10.4886061813        7.0349846213
  H        12.3617749143        8.6573720657        7.4678367279
  H        17.8246043080        8.5822689657       10.6955809212
  H        14.8843021760        7.9514316000       11.2168302024
  H         7.6904696500       10.6234054460       11.1852503008
  H         7.4808405319        9.5896055007        9.8878644116
  H         8.7126077401        9.1480210788       11.1829998419
  H         9.5456131276       12.7289750718        9.1295139193
  H         8.0522648827       11.8875697380        8.6566494093
  H         8.3082401114       12.5223550743       10.3505900786
  H         8.2266786227        5.2221679485        7.4261375163
  H         8.3885642862        7.0010822512        7.2668296767
  H        12.1038341410        9.4923358782       12.0304235042
  H        12.0367284531       10.9459927442        9.4806590147
  C        14.5324857351       10.2455967087        5.5594038960
  H        20.0237312036       10.2574567556        8.7076844522
  H        10.9907910980        5.7007778432        9.8267490556
  H        15.1537148427        9.9315030923        4.6708985410
  H        13.5434523941        9.8721813772        5.2609233263
  H        14.4953690475       11.4252626158        5.6870508878
  H        10.0170580408       10.9113417081       10.6086585141
      57
 i =       61, time =       30.500, E =      -288.0004431713
  C        17.3142741892       10.4115339262        6.5120149214
  C        16.3613008042        9.8498377598        7.3451321421
  C        16.7625378001        9.3353215320        8.6422889902
  C        18.1115313301        9.5183719836        9.0982531268
  C        19.0257329848       10.1881115034        8.2907994517
  C        18.6113848308       10.6578626102        7.0198903439
  C        15.7635354727        8.7628131657        9.5176961693
  C        14.3621963915        9.0213617109        9.2708794024
  C        14.0172249170        9.8778408792        8.0583396897
  C        14.9528006019        9.5550287625        6.8700465831
  C        13.4762859972        8.6552613434       10.2568681160
  C        11.9625339457        8.8904534342       10.1153289556
  C        11.6899013012        9.9966639814        9.0477212854
  C        12.5268238950        9.6991172977        7.7686156780
  C        11.2687471871        7.5914921163        9.7977405154
  C        10.2139682108        7.5446302666        8.8416531775
  C         9.6461567861        8.7568603640        8.2295897838
  C        10.1883338923       10.0926768922        8.6890701152
  N         9.2948114213       10.7665320940        9.8876253086
  C         8.7643202772       12.0864040304        9.4646050312
  O        11.4153626517        9.4597240735       11.3374541699
  O        11.7128945560        6.5067299760       10.4015894801
  C         9.6602203160        6.2048172364        8.5452326814
  O        10.2162435915        5.1749362072        8.9804835464
  O         8.6800165166        8.7207652792        7.4493824760
  O        13.8169781834        8.0380537348       11.3764965497
  O        14.6708517985        8.1582860709        6.5762946720
  O        16.1195215308        8.1590071582       10.5835713897
  O        18.5106689000        9.0632352762       10.2840273821
  N         8.6177871479        6.0958065771        7.7173450258
  C         8.2441352914        9.9248247664       10.5544203471
  H        17.0422246536       10.6376943376        5.4832794275
  H        19.3376323118       11.1424696966        6.3781965494
  H        10.0019541227       10.7273447121        7.8659405918
  H        15.4146736761        7.5614423473        6.8790571496
  H        14.1973790552       10.9611360735        8.3847631030
  H        12.1907327172       10.4886782770        7.0414932620
  H        12.3568801628        8.6545768693        7.4732501202
  H        17.8241046149        8.5744585837       10.7133134188
  H        14.8876000033        7.9495024541       11.2265417865
  H         7.6791333152       10.6192862357       11.1807461242
  H         7.4685404931        9.5840518214        9.8929513843
  H         8.7091114797        9.1623636201       11.1861207894
  H         9.5479530485       12.7318367538        9.1276942575
  H         8.0579231525       11.8775571629        8.6608757392
  H         8.3109912803       12.5208018525       10.3530873614
  H         8.2078796496        5.2263493965        7.4212498966
  H         8.3885085714        6.9832844250        7.2719931249
  H        12.1091852866        9.4921147417       12.0360530475
  H        12.0434773518       10.9407425145        9.4901656475
  C        14.5360000754       10.2462456510        5.5576140367
  H        20.0274325813       10.2579040165        8.7170381735
  H        10.9920098316        5.6918280944        9.8351075646
  H        15.1557362647        9.9279750945        4.6690659466
  H        13.5385679211        9.8724603200        5.2563629625
  H        14.5019150309       11.4228936226        5.6830011582
  H        10.0171295638       10.9128388320       10.5981045930
      57
 i =       62, time =       31.000, E =      -288.0008116821
  C        17.3155376709       10.4113253469        6.5131787978
  C        16.3595921269        9.8501668629        7.3457298056
  C        16.7636019214        9.3342483287        8.6426656035
  C        18.1116915015        9.5163752619        9.0953922126
  C        19.0300423097       10.1903350613        8.2913041404
  C        18.6130223677       10.6580403629        7.0215698828
  C        15.7629247296        8.7617756848        9.5195260381
  C        14.3628494563        9.0226660244        9.2689544093
  C        14.0151583567        9.8768003579        8.0574377212
  C        14.9523380779        9.5560003732        6.8697047124
  C        13.4791081506        8.6564293689       10.2576092958
  C        11.9654540917        8.8882345011       10.1117561032
  C        11.6903917969        9.9993668617        9.0459364811
  C        12.5261746644        9.6975637337        7.7683887206
  C        11.2682312840        7.5927180338        9.7968041389
  C        10.2113903866        7.5450423042        8.8426044084
  C         9.6445065558        8.7557569604        8.2314815142
  C        10.1864481223       10.0910328179        8.6887816524
  N         9.2959251823       10.7655503265        9.8878833064
  C         8.7622056878       12.0882982666        9.4676211210
  O        11.4161049181        9.4577366337       11.3372945623
  O        11.7117168950        6.5046708576       10.4006484139
  C         9.6621314463        6.2059652426        8.5456946586
  O        10.2149478266        5.1742213422        8.9797820549
  O         8.6803781140        8.7193491407        7.4506726591
  O        13.8179332924        8.0400018996       11.3760778491
  O        14.6677325668        8.1567911554        6.5760411684
  O        16.1192690545        8.1637526120       10.5846730181
  O        18.5118609146        9.0623487438       10.2813430925
  N         8.6194349009        6.0960276298        7.7176233522
  C         8.2408491944        9.9266161242       10.5535588538
  H        17.0407563946       10.6324491299        5.4783315498
  H        19.3475536781       11.1490114233        6.3749099684
  H         9.9982828225       10.7396981157        7.8659517681
  H        15.4160427327        7.5587937400        6.8773411838
  H        14.1977928553       10.9639747037        8.3784001430
  H        12.1946559991       10.4861678236        7.0479239514
  H        12.3517062380        8.6526311474        7.4773071970
  H        17.8194836985        8.5641961600       10.7327067694
  H        14.8906626930        7.9473925386       11.2371132268
  H         7.6683513398       10.6154439208       11.1774789694
  H         7.4565124827        9.5770101849        9.8958345870
  H         8.7055718807        9.1763148622       11.1884971131
  H         9.5520453319       12.7355770240        9.1250249782
  H         8.0628505128       11.8684262678        8.6650253077
  H         8.3128005596       12.5199088917       10.3554408927
  H         8.1894998685        5.2292277806        7.4164813662
  H         8.3870295340        6.9661755691        7.2764474486
  H        12.1138683257        9.4910431236       12.0408677980
  H        12.0500151368       10.9354606746        9.4995056711
  C        14.5394794691       10.2472502873        5.5557782634
  H        20.0311624273       10.2591602320        8.7252974667
  H        10.9945433958        5.6820221744        9.8434924283
  H        15.1575161391        9.9256904843        4.6696405012
  H        13.5340050968        9.8734953314        5.2527113622
  H        14.5087073000       11.4151486751        5.6778257807
  H        10.0178322612       10.9140854370       10.5886079431
      57
 i =       63, time =       31.500, E =      -288.0004953463
  C        17.3168418354       10.4111565928        6.5144185968
  C        16.3580024962        9.8502466219        7.3464084989
  C        16.7646124200        9.3333118729        8.6428896899
  C        18.1116044954        9.5142779193        9.0924299235
  C        19.0343388182       10.1926516420        8.2916687847
  C        18.6148113788       10.6581192859        7.0233366869
  C        15.7622947029        8.7609071936        9.5212808064
  C        14.3636328824        9.0240342184        9.2669730920
  C        14.0130112474        9.8759943982        8.0567492817
  C        14.9517121157        9.5569133174        6.8692852510
  C        13.4817769450        8.6575874782       10.2582432137
  C        11.9684909907        8.8863328142       10.1081829647
  C        11.6909217674       10.0019441994        9.0441504247
  C        12.5254111408        9.6962388916        7.7681796689
  C        11.2677140513        7.5936557981        9.7958781892
  C        10.2087481392        7.5455884714        8.8436509673
  C         9.6428553367        8.7543052695        8.2336347447
  C        10.1846040815       10.0893165570        8.6887011594
  N         9.2971834906       10.7644036417        9.8879935834
  C         8.7600360113       12.0900858187        9.4706724505
  O        11.4169413100        9.4557510913       11.3372557996
  O        11.7103265726        6.5027022427       10.3995077134
  C         9.6639100360        6.2072766867        8.5459227968
  O        10.2138254127        5.1733119828        8.9793111703
  O         8.6806986095        8.7180046287        7.4518701511
  O        13.8189810495        8.0420146124       11.3756218199
  O        14.6648558042        8.1550814414        6.5758313908
  O        16.1189985725        8.1684059868       10.5859235358
  O        18.5132975357        9.0615547827       10.2786509361
  N         8.6210874971        6.0962764976        7.7179283460
  C         8.2374752359        9.9285868747       10.5527819400
  H        17.0399005854       10.6277790745        5.4740736880
  H        19.3572642969       11.1554070983        6.3719659192
  H         9.9946400494       10.7543192341        7.8641261873
  H        15.4150971909        7.5584668410        6.8746876912
  H        14.1977725892       10.9643176696        8.3707446411
  H        12.1991463425       10.4812682606        7.0540279351
  H        12.3462032045        8.6515177514        7.4800275287
  H        17.8122502780        8.5526252505       10.7527499363
  H        14.8933696002        7.9451889051       11.2485276674
  H         7.6579920173       10.6120095849       11.1754110773
  H         7.4450837802        9.5685530095        9.8968022762
  H         8.7021280920        9.1896475712       11.1904595192
  H         9.5574437164       12.7398967880        9.1216798262
  H         8.0668790692       11.8601295872        8.6689834860
  H         8.3135693325       12.5197671997       10.3578692659
  H         8.1717246834        5.2314443113        7.4121350656
  H         8.3837842297        6.9508976271        7.2796149721
  H        12.1175195284        9.4890619100       12.0444554477
  H        12.0563655977       10.9301594288        9.5087148277
  C        14.5429334321       10.2485791807        5.5538598968
  H        20.0348125529       10.2612526422        8.7324703733
  H        10.9983784300        5.6715147241        9.8519082519
  H        15.1591345062        9.9245621315        4.6725390738
  H        13.5302071539        9.8754775814        5.2500414801
  H        14.5158286877       11.4023407458        5.6715019201
  H        10.0195549095       10.9151142024       10.5805682650
      57
 i =       64, time =       32.000, E =      -287.9994363590
  C        17.3181568920       10.4110275734        6.5157002134
  C        16.3565659584        9.8500787931        7.3471577338
  C        16.7655388835        9.3325158108        8.6429538980
  C        18.1112896377        9.5121005688        9.0894114582
  C        19.0385713350       10.1950258417        8.2919070599
  C        18.6167882548       10.6581357231        7.0251295153
  C        15.7616630782        8.7602453639        9.5229047244
  C        14.3645366251        9.0254447805        9.2649745939
  C        14.0108184416        9.8754308892        8.0562693148
  C        14.9509230328        9.5577453858        6.8687878322
  C        13.4842685705        8.6587287281       10.2587393716
  C        11.9716061372        8.8847770203       10.1046620377
  C        11.6914872134       10.0043478713        9.0423981191
  C        12.5245483505        9.6951353064        7.7680167234
  C        11.2671994856        7.5942683162        9.7949713927
  C        10.2060864130        7.5462608755        8.8447939106
  C         9.6412145567        8.7525317529        8.2360191133
  C        10.1828165324       10.0876172720        8.6887740138
  N         9.2985336306       10.7631103410        9.8879357985
  C         8.7579080207       12.0917637546        9.4737032187
  O        11.4178835893        9.4537885602       11.3373492893
  O        11.7087415125        6.5008444944       10.3981789476
  C         9.6655359143        6.2087127649        8.5459178439
  O        10.2128853087        5.1722147778        8.9790763528
  O         8.6809684221        8.7167494969        7.4529601657
  O        13.8201166428        8.0440664731       11.3751459250
  O        14.6622572522        8.1531840427        6.5756681365
  O        16.1187253873        8.1729014423       10.5873381739
  O        18.5148751708        9.0607810605       10.2760462604
  N         8.6227159165        6.0964183930        7.7182690123
  C         8.2339976534        9.9307208064       10.5520534134
  H        17.0398028849       10.6236933333        5.4709060602
  H        19.3660836453       11.1612221014        6.3698466742
  H         9.9912246525       10.7702968345        7.8611765898
  H        15.4118346384        7.5604595896        6.8711171451
  H        14.1972734376       10.9621675155        8.3619496945
  H        12.2039720944       10.4743703606        7.0593293197
  H        12.3404585150        8.6512428633        7.4813576008
  H        17.8040023880        8.5411437592       10.7718975386
  H        14.8955226447        7.9430346955       11.2604886209
  H         7.6481959424       10.6091679017       11.1745305653
  H         7.4349190144        9.5589895227        9.8961520781
  H         8.6990041343        9.2018091089       11.1922832660
  H         9.5635070632       12.7443434548        9.1179452433
  H         8.0697657225       11.8528349480        8.6725630774
  H         8.3132015499       12.5204553896       10.3604904282
  H         8.1552214862        5.2335632415        7.4086333472
  H         8.3785134087        6.9389139477        7.2808778800
  H        12.1198007676        9.4861563572       12.0464391144
  H        12.0623898907       10.9249771446        9.5175957504
  C        14.5462870156       10.2501556350        5.5518786031
  H        20.0382031239       10.2641651744        8.7383865920
  H        11.0033991159        5.6607220597        9.8601354386
  H        15.1606935593        9.9244973748        4.6775322737
  H        13.5276386013        9.8785195743        5.2484707058
  H        14.5231841766       11.3853226909        5.6641850004
  H        10.0225612050       10.9159136797       10.5744968937
      57
 i =       65, time =       32.500, E =      -287.9979614880
  C        17.3194664289       10.4109350287        6.5170067427
  C        16.3553005573        9.8496686613        7.3479692283
  C        16.7663599143        9.3318537518        8.6428558414
  C        18.1107721577        9.5098484792        9.0863583177
  C        19.0427214947       10.1974406646        8.2920355099
  C        18.6189935391       10.6581220719        7.0269077537
  C        15.7610434446        8.7598168250        9.5243608818
  C        14.3655544795        9.0268873639        9.2629826840
  C        14.0085953750        9.8750965828        8.0559801076
  C        14.9499676357        9.5584823466        6.8682100278
  C        13.4865852306        8.6598566016       10.2590734577
  C        11.9747846416        8.8835735008       10.1012149119
  C        11.6920873966       10.0065549396        9.0406985544
  C        12.5235982337        9.6942255680        7.7679295543
  C        11.2666867718        7.5945341201        9.7940836449
  C        10.2034272413        7.5470533215        8.8460423381
  C         9.6395816858        8.7504559335        8.2386198634
  C        10.1810828359       10.0860134500        8.6889392483
  N         9.2999435442       10.7616832370        9.8877034472
  C         8.7558945258       12.0933486677        9.4766835555
  O        11.4189402931        9.4518526165       11.3375751697
  O        11.7069719595        6.4991000831       10.3966671038
  C         9.6670081512        6.2102412045        8.5456877563
  O        10.2121244928        5.1709343158        8.9790750564
  O         8.6811816604        8.7155882526        7.4539393893
  O        13.8213413576        8.0461484217       11.3746642617
  O        14.6599290681        8.1511256821        6.5755460837
  O        16.1184631197        8.1772183764       10.5889399609
  O        18.5165151339        9.0599593537       10.2735919836
  N         8.6242996102        6.0963509389        7.7186458990
  C         8.2303741676        9.9330122089       10.5513339349
  H        17.0405696894       10.6201729791        5.4691059716
  H        19.3735150719       11.1661423163        6.3689192944
  H         9.9882152820       10.7867617017        7.8578608977
  H        15.4065093678        7.5645485035        6.8667301057
  H        14.1962804904       10.9577026467        8.3521625351
  H        12.2089058066       10.4659355916        7.0633586332
  H        12.3345204360        8.6517797648        7.4812957974
  H        17.7960305392        8.5308708856       10.7889117843
  H        14.8969585287        7.9410529279       11.2727849727
  H         7.6390212055       10.6070274399       11.1747535533
  H         7.4265693836        9.5485957875        9.8942276327
  H         8.6963666622        9.2124222458       11.1942288418
  H         9.5696147322       12.7484932768        9.1140969829
  H         8.0713631135       11.8466298393        8.6756575577
  H         8.3116634394       12.5220074529       10.3633834116
  H         8.1404779079        5.2360723692        7.4063251584
  H         8.3710446894        6.9312101826        7.2798416078
  H        12.1205660436        9.4823146342       12.0466486182
  H        12.0680050262       10.9199993014        9.5260305344
  C        14.5494990701       10.2518926306        5.5498479533
  H        20.0412194361       10.2678884443        8.7429707750
  H        11.0094852603        5.6499742947        9.8680152303
  H        15.1623716535        9.9253336578        4.6842930221
  H        13.5266154533        9.8826915589        5.2480412948
  H        14.5307330534       11.3652070655        5.6560257248
  H        10.0269727128       10.9164570248       10.5706650620
      57
 i =       66, time =       33.000, E =      -287.9964205014
  C        17.3207509241       10.4108744950        6.5183230840
  C        16.3542280262        9.8490258291        7.3488274201
  C        16.7670513453        9.3313212064        8.6425962136
  C        18.1100854402        9.5075408461        9.0833078368
  C        19.0467458295       10.1998658072        8.2920691780
  C        18.6214430987       10.6581043233        7.0286293755
  C        15.7604536177        8.7596453758        9.5256114375
  C        14.3666725819        9.0283443982        9.2610317037
  C        14.0063669695        9.8749662826        8.0558595329
  C        14.9488494119        9.5591069936        6.8675538600
  C        13.4887201736        8.6609691861       10.2592210644
  C        11.9779937210        8.8827291139       10.0978795702
  C        11.6927173713       10.0085347449        9.0390779100
  C        12.5225796987        9.6934813042        7.7679491937
  C        11.2661779586        7.5944378479        9.7932188375
  C        10.2008049771        7.5479527472        8.8473978933
  C         9.6379627149        8.7481124253        8.2414065268
  C        10.1794089952       10.0845882287        8.6891382816
  N         9.3013869196       10.7601467133        9.8873058019
  C         8.7540666757       12.0948497173        9.4795709228
  O        11.4201037923        9.4499558855       11.3379211722
  O        11.7050404187        6.4974795014       10.3949874784
  C         9.6683212904        6.2118183623        8.5452457135
  O        10.2115418968        5.1694867012        8.9793012374
  O         8.6813321296        8.7145298195        7.4548009025
  O        13.8226469745        8.0482403540       11.3741931781
  O        14.6578568697        8.1489565605        6.5754545064
  O        16.1182260605        8.1813206583       10.5907394374
  O        18.5181483227        9.0590416590       10.2713482790
  N         8.6258027729        6.0960223181        7.7190405543
  C         8.2265889065        9.9354368458       10.5505966625
  H        17.0422655783       10.6172317227        5.4688537435
  H        19.3791525202       11.1699127114        6.3694442853
  H         9.9857934856       10.8027705293        7.8549142322
  H        15.3996599564        7.5702814610        6.8617461325
  H        14.1948142917       10.9512895545        8.3416320969
  H        12.2136774916       10.4565425328        7.0656114351
  H        12.3284728770        8.6530755002        7.4798674400
  H        17.7893390765        8.5227191714       10.8027042535
  H        14.8975316893        7.9393703616       11.2851372478
  H         7.6305781511       10.6056599316       11.1759476289
  H         7.4205644145        9.5377150830        9.8913802510
  H         8.6943430959        9.2211547090       11.1964809288
  H         9.5751509065       12.7519392840        9.1104209489
  H         8.0715866513       11.8416265493        8.6782043699
  H         8.3089879951       12.5244013967       10.3665406910
  H         8.1279817296        5.2392931737        7.4055074613
  H         8.3614267912        6.9282487506        7.2764267829
  H        12.1198354634        9.4775631310       12.0450987803
  H        12.0731037638       10.9153281607        9.5338619039
  C        14.5525184411       10.2536724298        5.5478009184
  H        20.0437754850       10.2723850898        8.7461617710
  H        11.0164578701        5.6396474516        9.8753473876
  H        15.1643923080        9.9268513638        4.6923577110
  H        13.5273272391        9.8879817050        5.2487433197
  H        14.5383945354       11.3435714032        5.6472607457
  H        10.0326985206       10.9166829855       10.5691617858
      57
 i =       67, time =       33.500, E =      -287.9949817734
  C        17.3220009556       10.4108395731        6.5196489797
  C        16.3533612545        9.8481604713        7.3497174476
  C        16.7675951088        9.3309095597        8.6421779469
  C        18.1092653169        9.5051896307        9.0802837555
  C        19.0506150080       10.2022804747        8.2920226076
  C        18.6241470268       10.6581009096        7.0302687707
  C        15.7599094573        8.7597464950        9.5266334303
  C        14.3678791483        9.0298050550        9.2591468909
  C        14.0041463971        9.8750002379        8.0558790336
  C        14.9475700008        9.5596065764        6.8668205640
  C        13.4906793167        8.6620695123       10.2591619132
  C        11.9812126158        8.8822395631       10.0946776389
  C        11.6933734893       10.0102702144        9.0375529293
  C        12.5215082821        9.6928683391        7.7681037701
  C        11.2656732816        7.5939736989        9.7923765824
  C        10.1982409007        7.5489463903        8.8488660570
  C         9.6363563929        8.7455314657        8.2443577015
  C        10.1777944161       10.0834083112        8.6893222554
  N         9.3028565863       10.7585231281        9.8867655271
  C         8.7524706076       12.0962810374        9.4823398603
  O        11.4213602448        9.4481017793       11.3383649303
  O        11.7029648223        6.4959848590       10.3931515098
  C         9.6694791068        6.2134042695        8.5446077967
  O        10.2111311733        5.1678875732        8.9797452846
  O         8.6814157839        8.7135767201        7.4555432103
  O        13.8240267437        8.0503308626       11.3737463564
  O        14.6559992817        8.1467294016        6.5753768399
  O        16.1180257712        8.1851977181       10.5927478470
  O        18.5197301086        9.0579928825       10.2693479640
  N         8.6271889637        6.0954396443        7.7194169129
  C         8.2226232825        9.9379724656       10.5498243579
  H        17.0449150592       10.6148827691        5.4702019561
  H        19.3827678827       11.1723952334        6.3715540597
  H         9.9840981343       10.8175286114        7.8529497257
  H        15.3920375730        7.5770380158        6.8564511829
  H        14.1929219830       10.9434338168        8.3306104298
  H        12.2180418124       10.4467607133        7.0656311526
  H        12.3223779492        8.6550544453        7.4771253628
  H        17.7845852098        8.5172901394       10.8125311454
  H        14.8971389775        7.9380936020       11.2973200303
  H         7.6229401081       10.6050818654       11.1779413577
  H         7.4172939518        9.5266419025        9.8879236353
  H         8.6929766473        9.2278507466       11.1991386122
  H         9.5796085395       12.7543637674        9.1071559102
  H         8.0704354239       11.8379027374        8.6802203012
  H         8.3052615426       12.5275717020       10.3698925241
  H         8.1180420281        5.2433721464        7.4063824622
  H         8.3499034363        6.9298021371        7.2709114013
  H        12.1178015646        9.4719298922       12.0419904091
  H        12.0776109506       10.9110356422        9.5409759256
  C        14.5553159547       10.2553651899        5.5457691919
  H        20.0458481210       10.2776245343        8.7479600775
  H        11.0241402511        5.6300489115        9.8819710706
  H        15.1670247225        9.9287912221        4.7012139559
  H        13.5298158336        9.8943335875        5.2505084941
  H        14.5461243647       11.3222287414        5.6381283844
  H        10.0394752886       10.9165016770       10.5698556529
      57
 i =       68, time =       34.000, E =      -287.9937091001
  C        17.3232205479       10.4108224170        6.5210028301
  C        16.3527045597        9.8470776564        7.3506283611
  C        16.7679795363        9.3306070547        8.6416026116
  C        18.1083446621        9.5027925813        9.0772874900
  C        19.0543225536       10.2046799058        8.2919084389
  C        18.6271197524       10.6581223072        7.0318204973
  C        15.7594236586        8.7601305340        9.5274199116
  C        14.3691692516        9.0312696154        9.2573393830
  C        14.0019290039        9.8751482004        8.0560068391
  C        14.9461237782        9.5599729529        6.8660077372
  C        13.4924835256        8.6631680721       10.2588775589
  C        11.9844415780        8.8820932374       10.0916072964
  C        11.6940555454       10.0117591981        9.0361277429
  C        12.5203906105        9.6923516414        7.7684166673
  C        11.2651700287        7.5931393876        9.7915504047
  C        10.1957368285        7.5500257515        8.8504614700
  C         9.6347502456        8.7427282189        8.2474711368
  C        10.1762291349       10.0825201868        8.6894555623
  N         9.3043666787       10.7568262559        9.8861126249
  C         8.7511243547       12.0976627977        9.4849887681
  O        11.4226950853        9.4462802046       11.3388775578
  O        11.7007502919        6.4946077106       10.3911592854
  C         9.6704946555        6.2149684469        8.5437876002
  O        10.2108822685        5.1661449926        8.9803986245
  O         8.6814299753        8.7127241939        7.4561708782
  O        13.8254797318        8.0524232054       11.3733335472
  O        14.6542895446        8.1444893656        6.5752920356
  O        16.1178703906        8.1888716345       10.5949841809
  O        18.5212415051        9.0567842870       10.2675955278
  N         8.6284254474        6.0946589809        7.7197258796
  C         8.2184459365        9.9406071488       10.5490086872
  H        17.0485215945       10.6131402354        5.4730982967
  H        19.3842994671       11.1735623899        6.3752768167
  H         9.9832212159       10.8304585608        7.8524277975
  H        15.3845214962        7.5841093265        6.8511565961
  H        14.1906642818       10.9347181415        8.3193046868
  H        12.2218087861       10.4370576045        7.0630307240
  H        12.3162574366        8.6576360495        7.4731232297
  H        17.7821389130        8.5149196102       10.8179655881
  H        14.8957166669        7.9373069951       11.3091995657
  H         7.6161296422       10.6052699525       11.1805520749
  H         7.4170129984        9.5155733457        9.8840958781
  H         8.6922219829        9.2325349207       11.2022140262
  H         9.5826181938       12.7555516245        9.1044751675
  H         8.0679669097       11.8355075751        8.6817970490
  H         8.3005933519       12.5314327024       10.3733263351
  H         8.1107776268        5.2482970453        7.4090736172
  H         8.3368472746        6.9350949782        7.2638464313
  H        12.1147929170        9.4654136977       12.0376666887
  H        12.0814898368       10.9071571340        9.5473135786
  C        14.5578904002       10.2568404653        5.5437759477
  H        20.0474770432       10.2836083136        8.7484135414
  H        11.0323962145        5.6213918715        9.8877805394
  H        15.1705771318        9.9308818012        4.7103718958
  H        13.5340036335        9.9016804791        5.2532313565
  H        14.5539437924       11.3030612314        5.6288222224
  H        10.0469339044       10.9157970194       10.5724594306
      57
 i =       69, time =       34.500, E =      -287.9928430501
  C        17.3244049322       10.4108144914        6.5223970640
  C        16.3522678363        9.8457942292        7.3515372353
  C        16.7681911043        9.3304057075        8.6408788841
  C        18.1073679953        9.5003757951        9.0743522226
  C        19.0578166628       10.2070319296        8.2917388225
  C        18.6303295123       10.6581708252        7.0332702969
  C        15.7590150486        8.7607987790        9.5279636993
  C        14.3705227631        9.0327233114        9.2556392501
  C        13.9997325280        9.8753502668        8.0562080368
  C        14.9445222204        9.5601946800        6.8651232325
  C        13.4941338885        8.6642627810       10.2583542852
  C        11.9876438466        8.8822781654       10.0887001634
  C        11.6947546525       10.0129846127        9.0348205628
  C        12.5192422459        9.6919101483        7.7688985913
  C        11.2646717447        7.5919468492        9.7907427907
  C        10.1933208602        7.5511681009        8.8521804827
  C         9.6331493958        8.7397506880        8.2507100014
  C        10.1747228853       10.0819677766        8.6895136786
  N         9.3059220035       10.7550899479        9.8853913090
  C         8.7500451836       12.0989947797        9.4874909194
  O        11.4240712527        9.4445009689       11.3394167835
  O        11.6984269115        6.4933553251       10.3890334314
  C         9.6713698848        6.2164619924        8.5428085246
  O        10.2107878584        5.1642889226        8.9812445954
  O         8.6813725744        8.7119768234        7.4566815692
  O        13.8269852103        8.0544978768       11.3729681618
  O        14.6526737099        8.1423096490        6.5751781292
  O        16.1177676274        8.1923280899       10.5974366814
  O        18.5226583203        9.0554112681       10.2661033919
  N         8.6294639044        6.0937825904        7.7199070311
  C         8.2140867873        9.9432936248       10.5481642375
  H        17.0530145795       10.6120565112        5.4773547788
  H        19.3838002785       11.1734617339        6.3804889746
  H         9.9832301621       10.8409666661        7.8536711812
  H        15.3781705975        7.5906450593        6.8462606482
  H        14.1881482763       10.9259232570        8.3080659671
  H        12.2247905476       10.4279184084        7.0575589733
  H        12.3102019847        8.6606978789        7.4679723018
  H        17.7822063325        8.5157890148       10.8187295632
  H        14.8932614606        7.9370900665       11.3205217889
  H         7.6102459674       10.6061744385       11.1835558047
  H         7.4198717097        9.5047987334        9.8801141836
  H         8.6919675512        9.2353000523       11.2055839095
  H         9.5838912622       12.7553627801        9.1025340556
  H         8.0643181103       11.8345174435        8.6830589474
  H         8.2951805918       12.5358241571       10.3766402600
  H         8.1062707741        5.2538248182        7.4135959353
  H         8.3229227784        6.9429481231        7.2560566190
  H        12.1112945414        9.4580866328       12.0326524298
  H        12.0846666402       10.9037679752        9.5527492663
  C        14.5602209983       10.2579524531        5.5418704374
  H        20.0487265374       10.2902713365        8.7475915711
  H        11.0409920195        5.6139563073        9.8926138545
  H        15.1753179977        9.9328216215        4.7192412374
  H        13.5396382885        9.9098278544        5.2567332236
  H        14.5618062266       11.2882025728        5.6196347646
  H        10.0545261422       10.9144459577       10.5765542901
      57
 i =       70, time =       35.000, E =      -287.9928299989
  C        17.3255756346       10.4108063563        6.5238772380
  C        16.3520496188        9.8443051206        7.3524358467
  C        16.7682242441        9.3302935930        8.6400041586
  C        18.1063633902        9.4979234878        9.0714557143
  C        19.0611070301       10.2093465762        8.2915217627
  C        18.6337876527       10.6582414852        7.0346392662
  C        15.7586949609        8.7617576131        9.5282779062
  C        14.3719428920        9.0341791005        9.2540435135
  C        13.9975330497        9.8755450325        8.0564502844
  C        14.9427503427        9.5602664370        6.8641609763
  C        13.4956624961        8.6653708554       10.2575726399
  C        11.9908396529        8.8827813989       10.0859334236
  C        11.6954733097       10.0139550054        9.0336232700
  C        12.5180532433        9.6915259708        7.7695546063
  C        11.2641737324        7.5903940916        9.7899413906
  C        10.1909751936        7.5523684430        8.8540489616
  C         9.6315296509        8.7365961407        8.2540945970
  C        10.1732601583       10.0817692505        8.6894861580
  N         9.3075582964       10.7533170650        9.8846365050
  C         8.7492142649       12.1002956052        9.4898702124
  O        11.4254709044        9.4427412407       11.3399445540
  O        11.6959834222        6.4922116617       10.3867591569
  C         9.6721233367        6.2178634229        8.5416776933
  O        10.2108376468        5.1623186462        8.9822796760
  O         8.6812416007        8.7113247560        7.4570835168
  O        13.8285453422        8.0565738230       11.3726555820
  O        14.6510698599        8.1402201350        6.5750124636
  O        16.1177207322        8.1956208202       10.6001300911
  O        18.5239926037        9.0538561214       10.2648447036
  N         8.6302804489        6.0929181949        7.7199055167
  C         8.2095131537        9.9460282938       10.5473027205
  H        17.0583664381       10.6116763308        5.4827552696
  H        19.3814602642       11.1722369279        6.3870408811
  H         9.9841511083       10.8488039058        7.8568678285
  H        15.3738883682        7.5959551037        6.8420498076
  H        14.1854525051       10.9177325992        8.2970463691
  H        12.2269210097       10.4195221188        7.0490401846
  H        12.3041929544        8.6641602947        7.4617125237
  H        17.7848135192        8.5199094556       10.8147920495
  H        14.8897852852        7.9374986901       11.3312571731
  H         7.6052696294       10.6077398732       11.1867760174
  H         7.4259368353        9.4943723168        9.8760567083
  H         8.6920294160        9.2364063691       11.2090982148
  H         9.5832964033       12.7537557478        9.1013951374
  H         8.0596101171       11.8349760002        8.6841928576
  H         8.2891547433       12.5406384322       10.3796608277
  H         8.1043813596        5.2596446797        7.4199556573
  H         8.3086178783        6.9521814349        7.2482991766
  H        12.1078188824        9.4498901866       12.0274827848
  H        12.0871376614       10.9008764900        9.5572677495
  C        14.5623420926       10.2586010898        5.5400688952
  H        20.0497230660       10.2976636846        8.7455824703
  H        11.0498461062        5.6078470598        9.8964168783
  H        15.1815615052        9.9343594410        4.7274384821
  H        13.5464323178        9.9186804536        5.2608517815
  H        14.5698292660       11.2792372336        5.6106606608
  H        10.0618015123       10.9123056767       10.5817339661
      57
 i =       71, time =       35.500, E =      -287.9941068295
  C        17.3267418938       10.4107882291        6.5254761127
  C        16.3520523330        9.8426233995        7.3533015474
  C        16.7680738128        9.3302618959        8.6389869777
  C        18.1053732740        9.4954554785        9.0686149240
  C        19.0641522917       10.2116002075        8.2912667028
  C        18.6374471698       10.6583207205        7.0359365172
  C        15.7584808128        8.7629989306        9.5283769108
  C        14.3734131740        9.0356309600        9.2525712496
  C        13.9953364995        9.8756679537        8.0566990532
  C        14.9408174272        9.5601811606        6.8631291804
  C        13.4970782287        8.6664934630       10.2565230502
  C        11.9940032934        8.8835852308       10.0833242522
  C        11.6962029295       10.0146634317        9.0325441781
  C        12.5168239826        9.6912007959        7.7703669352
  C        11.2636790766        7.5885015126        9.7891449452
  C        10.1887143087        7.5536030982        8.8560678155
  C         9.6298888576        8.7333059865        8.2575992274
  C        10.1718488148       10.0819365612        8.6893739325
  N         9.3092887364       10.7515340968        9.8838934550
  C         8.7486146645       12.1015592078        9.4921197220
  O        11.4268547765        9.4410031509       11.3404133030
  O        11.6934409298        6.4911781755       10.3843515709
  C         9.6727609590        6.2191305472        8.5404163444
  O        10.2110222911        5.1602615034        8.9834875754
  O         8.6810367684        8.7107682783        7.4573783294
  O        13.8301369204        8.0586419897       11.3724050311
  O        14.6494305301        8.1382700857        6.5747787465
  O        16.1177321576        8.1987585422       10.6030481224
  O        18.5252456362        9.0521294849       10.2638029058
  N         8.6308461530        6.0921923582        7.7196728167
  C         8.2047677692        9.9487674060       10.5464573308
  H        17.0644575868       10.6120732113        5.4889405607
  H        19.3776075285       11.1701229346        6.3946003491
  H         9.9859749140       10.8537154760        7.8620456285
  H        15.3724770691        7.5994156058        6.8388009181
  H        14.1826969227       10.9109597218        8.2865458317
  H        12.2281650283       10.4120126247        7.0375633294
  H        12.2982973228        8.6678955083        7.4544712048
  H        17.7898247600        8.5271186936       10.8063147340
  H        14.8853936785        7.9385747095       11.3412354102
  H         7.6012509481       10.6098875495       11.1899965230
  H         7.4351205939        9.4844561988        9.8719877687
  H         8.6921795764        9.2361543768       11.2124984923
  H         9.5808103227       12.7507856297        9.1010927801
  H         8.0540462785       11.8369292555        8.6853911568
  H         8.2827412774       12.5456923780       10.3821556251
  H         8.1049121728        5.2652221055        7.4280221457
  H         8.2946125327        6.9615542381        7.2414027872
  H        12.1049631739        9.4408604706       12.0228053079
  H        12.0888640148       10.8985371972        9.5607853599
  C        14.5642693126       10.2587187602        5.5384141637
  H        20.0506034200       10.3057403549        8.7425079167
  H        11.0587556201        5.6032359485        9.8990821225
  H        15.1894895799        9.9352528368        4.7345429222
  H        13.5538966722        9.9279914197        5.2653359436
  H        14.5780385752       11.2773809503        5.6020696024
  H        10.0682147178       10.9092657645       10.5875269319
      57
 i =       72, time =       36.000, E =      -287.9967128566
  C        17.3279071069       10.4107505368        6.5272165988
  C        16.3522736587        9.8407779971        7.3541036558
  C        16.7677414872        9.3303014414        8.6378467923
  C        18.1044478801        9.4930132681        9.0658670851
  C        19.0668886936       10.2137512157        8.2909849952
  C        18.6412168622       10.6583868137        7.0371691876
  C        15.7583905615        8.7644968906        9.5282846900
  C        14.3749044743        9.0370625870        9.2512499940
  C        13.9931667589        9.8756605837        8.0569201956
  C        14.9387521240        9.5599355969        6.8620472413
  C        13.4983793879        8.6676217338       10.2552101165
  C        11.9970828708        8.8846603438       10.0809085974
  C        11.6969276748       10.0151017260        9.0315971548
  C        12.5155594842        9.6909512270        7.7712925468
  C        11.2631956415        7.5863139915        9.7883585145
  C        10.1865684822        7.5548352010        8.8582190473
  C         9.6282375447        8.7299520591        8.2611671310
  C        10.1705099129       10.0824619531        8.6891918311
  N         9.3111073298       10.7497804839        9.8832105395
  C         8.7482205938       12.1027634351        9.4942198101
  O        11.4281753646        9.4393028477       11.3407754095
  O        11.6908417043        6.4902631450       10.3818465180
  C         9.6732842916        6.2202137333        8.5390574206
  O        10.2113290518        5.1581638231        8.9848395959
  O         8.6807613116        8.7103107727        7.4575673888
  O        13.8317192664        8.0606779926       11.3722256482
  O        14.6477439593        8.1365041804        6.5744716269
  O        16.1178015706        8.2017286650       10.6061421488
  O        18.5264204793        9.0502686547       10.2629561906
  N         8.6311429247        6.0917312659        7.7191784334
  C         8.1999461179        9.9514452318       10.5456742165
  H        17.0710889679       10.6133179707        5.4954342252
  H        19.3727383060       11.1674655902        6.4026623301
  H         9.9886329476       10.8555855497        7.8690266699
  H        15.3743651730        7.6006724456        6.8366713155
  H        14.1800169281       10.9063837231        8.2769150538
  H        12.2285601103       10.4054201938        7.0235404586
  H        12.2926292177        8.6717441258        7.4464593180
  H        17.7968518607        8.5369891436       10.7937949320
  H        14.8803022007        7.9403257654       11.3502332891
  H         7.5982432222       10.6125115971       11.1929852320
  H         7.4471170934        9.4752394225        9.8679345803
  H         8.6921635267        9.2349064513       11.2154711812
  H         9.5765774234       12.7466393650        9.1015974888
  H         8.0479009477       11.8403730602        8.6868414484
  H         8.2762283790       12.5507566846       10.3838874677
  H         8.1075295132        5.2698660966        7.4375198431
  H         8.2816337418        6.9699185887        7.2361276850
  H        12.1032992490        9.4311042128       12.0192623130
  H        12.0898116347       10.8968170544        9.5632108874
  C        14.5660209090       10.2583103366        5.5369573752
  H        20.0515132347       10.3143810105        8.7385419101
  H        11.0674487455        5.6002760410        9.9005112786
  H        15.1991008312        9.9353178757        4.7402173152
  H        13.5613722986        9.9374078370        5.2698623427
  H        14.5863967386       11.2829452425        5.5940310938
  H        10.0732367529       10.9052759533       10.5934419204
      57
 i =       73, time =       36.500, E =      -288.0001289550
  C        17.3291087530       10.4106833909        6.5291685147
  C        16.3527127553        9.8387495554        7.3548326703
  C        16.7672255327        9.3304037267        8.6365745179
  C        18.1036113223        9.4905732951        9.0631722072
  C        19.0693310077       10.2158171554        8.2906805317
  C        18.6450961534       10.6584136988        7.0383847790
  C        15.7584383062        8.7662597326        9.5280316088
  C        14.3764276942        9.0384979927        9.2500678098
  C        13.9909902116        9.8754791209        8.0570898585
  C        14.9365303889        9.5595230168        6.8609077261
  C        13.4995996940        8.6687762120       10.2536086033
  C        12.0001101171        8.8860023671       10.0786544860
  C        11.6976501686       10.0152777526        9.0307674580
  C        12.5142259927        9.6907965427        7.7722968661
  C        11.2627187539        7.5838258485        9.7875653188
  C        10.1845070294        7.5560586498        8.8605413320
  C         9.6265406945        8.7265182118        8.2648355652
  C        10.1692298332       10.0833338725        8.6889625077
  N         9.3130501969       10.7480457045        9.8826121874
  C         8.7479847638       12.1039128715        9.4962129690
  O        11.4294298272        9.4376102571       11.3410028815
  O        11.6881576010        6.4894483805       10.3792128831
  C         9.6737090613        6.2210965585        8.5375985212
  O        10.2117523805        5.1560163647        8.9863413776
  O         8.6804131725        8.7099418813        7.4576592410
  O        13.8332907240        8.0627144832       11.3721192964
  O        14.6459814036        8.1348944620        6.5740884110
  O        16.1179283269        8.2046010683       10.6094397290
  O        18.5275669695        9.0482746314       10.2622453646
  N         8.6311764994        6.0916333525        7.7183958800
  C         8.1950240457        9.9540720397       10.5449805250
  H        17.0782229717       10.6155100581        5.5019082271
  H        19.3673254233       11.1646145760        6.4108525495
  H         9.9920864664       10.8545288433        7.8776634884
  H        15.3795467956        7.5997707699        6.8355832825
  H        14.1774518988       10.9044779160        8.2681892655
  H        12.2282250132       10.3994487319        7.0072096660
  H        12.2871477472        8.6756588815        7.4376916636
  H        17.8054492939        8.5491414122       10.7776649017
  H        14.8746590444        7.9427825722       11.3583011804
  H         7.5961838975       10.6155757048       11.1956106524
  H         7.4618166268        9.4666044517        9.8637460048
  H         8.6917274263        9.2330113387       11.2177911260
  H         9.5707682591       12.7414920649        9.1028283919
  H         8.0412898801       11.8453586493        8.6887568902
  H         8.2697241513       12.5557474657       10.3847034158
  H         8.1118757722        5.2729574699        7.4483762664
  H         8.2699475226        6.9765882550        7.2329209863
  H        12.1032135854        9.4204589496       12.0172617553
  H        12.0899907328       10.8957294161        9.5645404972
  C        14.5676808325       10.2574459187        5.5357007706
  H        20.0526205177       10.3236900620        8.7337673742
  H        11.0758942136        5.5989772635        9.9006734141
  H        15.2105101137        9.9344563501        4.7444491611
  H        13.5683377799        9.9468223755        5.2742100230
  H        14.5950784762       11.2954037659        5.5864331307
  H        10.0765781373       10.9002208185       10.5992087100
      57
 i =       74, time =       37.000, E =      -288.0033239309
  C        17.3303545298       10.4105792223        6.5313514806
  C        16.3533585552        9.8365692541        7.3554576213
  C        16.7665382787        9.3305586861        8.6351939013
  C        18.1029106992        9.4881778272        9.0605607977
  C        19.0714275106       10.2177597218        8.2903653045
  C        18.6489760507       10.6583694507        7.0396024752
  C        15.7586385881        8.7682508730        9.5276570648
  C        14.3779545189        9.0399244845        9.2490442320
  C        13.9888334766        9.8751011769        8.0571839592
  C        14.9341861190        9.5589460728        6.8597342535
  C        13.5007382925        8.6699462194       10.2517338846
  C        12.0030352037        8.8875749863       10.0765919799
  C        11.6983525831       10.0151917529        9.0300627183
  C        12.5128203957        9.6907677933        7.7733074483
  C        11.2622572916        7.5810968521        9.7867695808
  C        10.1825535809        7.5572323255        8.8630135968
  C         9.6248066104        8.7230800492        8.2685450021
  C        10.1680322779       10.0845083888        8.6887260909
  N         9.3150965719       10.7463630418        9.8821339821
  C         8.7478620894       12.1049745115        9.4980907137
  O        11.4305940132        9.4359401032       11.3410729050
  O        11.6854292849        6.4887382958       10.3764866944
  C         9.6740376751        6.2217385500        8.5360741110
  O        10.2122770790        5.1538662706        8.9879609592
  O         8.6799994746        8.7096621200        7.4576595144
  O        13.8348042981        8.0647319387       11.3720900942
  O        14.6441875771        8.1334360041        6.5736451172
  O        16.1181082172        8.2073694984       10.6128804583
  O        18.5287212812        9.0462097855       10.2616178910
  N         8.6309580503        6.0919877809        7.7173279379
  C         8.1901137330        9.9565922625       10.5444233060
  H        17.0856386341       10.6187036358        5.5078759016
  H        19.3620428633       11.1620420324        6.4185254858
  H         9.9961847417       10.8507939466        7.8874641639
  H        15.3874802290        7.5970774897        6.8353450281
  H        14.1750754003       10.9055787420        8.2605921423
  H        12.2273195533       10.3938752595        6.9893465912
  H        12.2819616293        8.6795051908        7.4284154919
  H        17.8146809136        8.5626908795       10.7589793335
  H        14.8688137252        7.9459060923       11.3652800970
  H         7.5950523635       10.6189784189       11.1976869673
  H         7.4786748157        9.4586230259        9.8593151746
  H         8.6906402035        9.2308406180       11.2191899626
  H         9.5637985880       12.7357221457        9.1046286109
  H         8.0344858762       11.8518037481        8.6912827714
  H         8.2634959819       12.5604640326       10.3844588664
  H         8.1174758609        5.2737689328        7.4602392791
  H         8.2600359956        6.9809038413        7.2321857749
  H        12.1049188927        9.4090209091       12.0170880246
  H        12.0894047234       10.8953264025        9.5647280769
  C        14.5693021757       10.2562674999        5.5346721045
  H        20.0540497299       10.3335311809        8.7283802966
  H        11.0838402933        5.5993697312        9.8995316444
  H        15.2234208202        9.9326589913        4.7472529565
  H        13.5740651257        9.9558894916        5.2780345090
  H        14.6040063017       11.3132485250        5.5793360588
  H        10.0779409909       10.8941389509       10.6044823557
      57
 i =       75, time =       37.500, E =      -288.0053732950
  C        17.3316589157       10.4104323504        6.5337877058
  C        16.3541976018        9.8342576376        7.3559527820
  C        16.7656947044        9.3307562729        8.6337236560
  C        18.1023851526        9.4858542356        9.0580444206
  C        19.0731512079       10.2195558765        8.2900503850
  C        18.6527688712       10.6582219594        7.0408493478
  C        15.7590035291        8.7704395769        9.5272041827
  C        14.3794665352        9.0413394102        9.2481871681
  C        13.9867129087        9.8745292635        8.0571860014
  C        14.9317426099        9.5582085076        6.8585451964
  C        13.5018014243        8.6711266812       10.2495985465
  C        12.0058282763        8.8893465433       10.0747342980
  C        11.6990205826       10.0148500327        9.0294824682
  C        12.5113307431        9.6908944846        7.7742501200
  C        11.2618177694        7.5781791230        9.7859705444
  C        10.1807161530        7.5583213675        8.8656258698
  C         9.6230326685        8.7196939177        8.2722569167
  C        10.1669343262       10.0859278862        8.6885333627
  N         9.3172281747       10.7447518609        9.8817990976
  C         8.7478006734       12.1059181991        9.4998613835
  O        11.4316684527        9.4342957406       11.3409824492
  O        11.6826807813        6.4881301373       10.3736889321
  C         9.6742762353        6.2221112330        8.5345103479
  O        10.2128888560        5.1517473124        8.9896740190
  O         8.6795274292        8.7094681741        7.4575766678
  O        13.8362208826        8.0667253811       11.3721385054
  O        14.6424178289        8.1320956227        6.5731632876
  O        16.1183363490        8.2100467463       10.6164209324
  O        18.5299453706        9.0441401276       10.2610015788
  N         8.6305089809        6.0928524826        7.7159870963
  C         8.1853014158        9.9589736705       10.5440404787
  H        17.0931635381       10.6229409019        5.5129551488
  H        19.3575420154       11.1602120200        6.4250833359
  H        10.0007574307       10.8448144998        7.8978346654
  H        15.3972746337        7.5932216211        6.8356307409
  H        14.1728992109       10.9096920878        8.2542148970
  H        12.2260311639       10.3883939359        6.9707322797
  H        12.2771430150        8.6831935496        7.4188427301
  H        17.8233272057        8.5765828882       10.7389775210
  H        14.8631338977        7.9496499638       11.3710945270
  H         7.5947716947       10.6226457561       11.1990776744
  H         7.4971356342        9.4512610174        9.8544592083
  H         8.6887126799        9.2287170310       11.2194776504
  H         9.5561651118       12.7297549495        9.1067919808
  H         8.0277021449       11.8596066792        8.6945305267
  H         8.2577460069       12.5647644157       10.3830868994
  H         8.1238941456        5.2717153364        7.4728265707
  H         8.2521603871        6.9825047132        7.2341087899
  H        12.1083568104        9.3968309190       12.0187408144
  H        12.0880787712       10.8956418225        9.5637626525
  C        14.5709570892       10.2549449720        5.5338748164
  H        20.0558926802       10.3438103247        8.7225474467
  H        11.0911017786        5.6014076902        9.8970857663
  H        15.2374546120        9.9300006534        4.7488360639
  H        13.5779474635        9.9643620537        5.2810409141
  H        14.6131185732       11.3345187246        5.5727364965
  H        10.0771943358       10.8870917149       10.6090527196
      57
 i =       76, time =       38.000, E =      -288.0058870786
  C        17.3330448449       10.4102387414        6.5365067189
  C        16.3552196972        9.8318173457        7.3562970870
  C        16.7647070675        9.3309876525        8.6321728832
  C        18.1020668330        9.4836112269        9.0556132355
  C        19.0744979215       10.2211992805        8.2897454026
  C        18.6564215042       10.6579416449        7.0421574827
  C        15.7595456700        8.7728110288        9.5267136889
  C        14.3809587767        9.0427522302        9.2474945323
  C        13.9846312923        9.8737863641        8.0570855472
  C        14.9292054660        9.5573103905        6.8573503725
  C        13.5028024625        8.6723205210       10.2472033078
  C        12.0084825204        8.8912978937       10.0730783028
  C        11.6996443847       10.0142593122        9.0290197521
  C        12.5097340652        9.6912027684        7.7750558986
  C        11.2614032338        7.5751073392        9.7851607893
  C        10.1789862153        7.5592986619        8.8683868805
  C         9.6212017182        8.7163898661        8.2759612773
  C        10.1659455920       10.0875305287        8.6884445332
  N         9.3194350588       10.7432158152        9.8816194661
  C         8.7477476064       12.1067178994        9.5015500830
  O        11.4326784611        9.4326660082       11.3407449580
  O        11.6799137727        6.4876148724       10.3708189105
  C         9.6744331880        6.2221953597        8.5329208393
  O        10.2135775243        5.1496754418        8.9914695827
  O         8.6790021946        8.7093543486        7.4574202272
  O        13.8375122240        8.0687073761       11.3722628822
  O        14.6407243366        8.1308206351        6.5726641126
  O        16.1186091472        8.2126620967       10.6200440923
  O        18.5313280676        9.0421250139       10.2603086147
  N         8.6298507479        6.0942571198        7.7143851054
  C         8.1806355798        9.9612099013       10.5438596243
  H        17.1007036749       10.6282693085        5.5169124095
  H        19.3543742420       11.1595315717        6.4300411613
  H        10.0056391642       10.8371382788        7.9081315808
  H        15.4079242505        7.5889276635        6.8360595797
  H        14.1708726319       10.9165522149        8.2490293644
  H        12.2245400410       10.3826646741        6.9520267205
  H        12.2727244959        8.6866882957        7.4091214044
  H        17.8299408047        8.5896909726       10.7189414728
  H        14.8579713028        7.9539833306       11.3757414797
  H         7.5952257307       10.6265475253       11.1996905954
  H         7.5167362294        9.4443896670        9.8489247079
  H         8.6857940105        9.2268871346       11.2185407549
  H         9.5483801307       12.7240176456        9.1090903906
  H         8.0210667042       11.8686877383        8.6985855212
  H         8.2525984723       12.5685742900       10.3805846187
  H         8.1308351698        5.2664088955        7.4859962823
  H         8.2463737258        6.9812803411        7.2387150137
  H        12.1132398170        9.3838473256       12.0219734863
  H        12.0860412872       10.8967022963        9.5616438780
  C        14.5727294757       10.2536391219        5.5332906585
  H        20.0582036078       10.3545019410        8.7163768543
  H        11.0975638153        5.6050023551        9.8933410154
  H        15.2522313667        9.9266026618        4.7495388445
  H        13.5795676882        9.9721232768        5.2830030660
  H        14.6223938227       11.3572798201        5.5665843558
  H        10.0743362481       10.8791302642       10.6128484417
      57
 i =       77, time =       38.500, E =      -288.0051914306
  C        17.3345133736       10.4100002686        6.5394867021
  C        16.3563981926        9.8292842511        7.3564652388
  C        16.7636040307        9.3312406284        8.6305735792
  C        18.1019898060        9.4814879097        9.0532907694
  C        19.0754533481       10.2226632201        8.2894653083
  C        18.6598414678       10.6575106929        7.0435307894
  C        15.7602682477        8.7753181748        9.5262320409
  C        14.3824073371        9.0441536041        9.2469714192
  C        13.9826228422        9.8729261779        8.0568781815
  C        14.9266160031        9.5562654005        6.8561761937
  C        13.5037389615        8.6735128588       10.2445857439
  C        12.0109551539        8.8933829807       10.0716431132
  C        11.7002048522       10.0134363915        9.0286729108
  C        12.5080313536        9.6917078265        7.7756467232
  C        11.2610226173        7.5719625012        9.7843435873
  C        10.1773776345        7.5601231061        8.8712657911
  C         9.6193214044        8.7132434894        8.2795965029
  C        10.1650904688       10.0892205910        8.6885299867
  N         9.3216690199       10.7417773918        9.8816012331
  C         8.7476547049       12.1073350323        9.5031593119
  O        11.4336479349        9.4310604135       11.3403902480
  O        11.6771664983        6.4871896486       10.3679161421
  C         9.6745149023        6.2219758118        8.5313406911
  O        10.2143232162        5.1476938991        8.9933124270
  O         8.6784374287        8.7093161757        7.4572029858
  O        13.8386332193        8.0706644820       11.3724578765
  O        14.6391832415        8.1295757323        6.5721752568
  O        16.1189194451        8.2152103022       10.6236830606
  O        18.5329452339        9.0402538199       10.2594591042
  N         8.6290130046        6.0961730670        7.7125625258
  C         8.1762260779        9.9632692377       10.5439015211
  H        17.1080879173       10.6346315817        5.5195957495
  H        19.3529990676       11.1603234365        6.4329680033
  H        10.0105756227       10.8285440993        7.9174672495
  H        15.4182620585        7.5849762799        6.8362498720
  H        14.1689368024       10.9255502603        8.2450273119
  H        12.2230307591       10.3764753037        6.9341181845
  H        12.2687990765        8.6899279628        7.3995413700
  H        17.8328378804        8.6006591943       10.7004770217
  H        14.8537537040        7.9588097975       11.3791716170
  H         7.5962608227       10.6306180334       11.1994563645
  H         7.5367364043        9.4379596663        9.8425255591
  H         8.6818312839        9.2255515553       11.2163568100
  H         9.5410943782       12.7190325739        9.1112459475
  H         8.0147612468       11.8788100069        8.7034229939
  H         8.2482137667       12.5718020972       10.3770575171
  H         8.1380507202        5.2578205794        7.4994868347
  H         8.2426673154        6.9773600791        7.2458066986
  H        12.1190166704        9.3702259701       12.0262947059
  H        12.0833575027       10.8985115065        9.5584125322
  C        14.5746674638       10.2525085183        5.5328970807
  H        20.0609450518       10.3654205373        8.7100419851
  H        11.1030324654        5.6099652524        9.8883701864
  H        15.2670981711        9.9226747376        4.7497591046
  H        13.5787090648        9.9790253000        5.2837285748
  H        14.6316619132       11.3794115862        5.5609314981
  H        10.0695291106       10.8704539674       10.6158486718
      57
 i =       78, time =       39.000, E =      -288.0041476502
  C        17.3360735105       10.4097210392        6.5427124358
  C        16.3577123348        9.8266727357        7.3564373756
  C        16.7624085274        9.3315047195        8.6289457205
  C        18.1021800931        9.4795014893        9.0510787272
  C        19.0760268142       10.2239396194        8.2892229678
  C        18.6629874698       10.6569220697        7.0449693600
  C        15.7611755607        8.7779357439        9.5257976304
  C        14.3838039029        9.0455471694        9.2466133240
  C        13.9807043637        9.8720106289        8.0565628487
  C        14.9239938191        9.5550813485        6.8550378276
  C        13.5046156147        8.6746979092       10.2417679789
  C        12.0132291835        8.8955726252       10.0704309485
  C        11.7006883189       10.0123965440        9.0284345009
  C        12.5062134716        9.6924176028        7.7759595017
  C        11.2606812168        7.5688012668        9.7835154845
  C        10.1758863743        7.5607639599        8.8742533246
  C         9.6173838450        8.7102988058        8.2831346825
  C        10.1643836899       10.0909090835        8.6888622476
  N         9.3238941483       10.7404426593        9.8817392994
  C         8.7474827889       12.1077412864        9.5047056032
  O        11.4346170660        9.4294720702       11.3399546109
  O        11.6744503706        6.4868456095       10.3649954611
  C         9.6745296232        6.2214462626        8.5297900485
  O        10.2151115877        5.1458251030        8.9951833981
  O         8.6778432599        8.7093474257        7.4569374833
  O        13.8395548742        8.0726018548       11.3727167333
  O        14.6378469797        8.1283201907        6.5717167135
  O        16.1192628324        8.2177087815       10.6273063312
  O        18.5348703380        9.0385875893       10.2583816192
  N         8.6280187372        6.0985375981        7.7105538715
  C         8.1721326051        9.9651449742       10.5441715363
  H        17.1152436474       10.6419729039        5.5210505371
  H        19.3536326684       11.1627489598        6.4336745879
  H        10.0153467321       10.8198205891        7.9250037982
  H        15.4273391921        7.5820094539        6.8358765551
  H        14.1669924272       10.9359506939        8.2421102475
  H        12.2216458007       10.3696423505        6.9176531786
  H        12.2654150928        8.6929018316        7.3903083112
  H        17.8305973866        8.6084401024       10.6848006626
  H        14.8508224039        7.9640677804       11.3814004817
  H         7.5976961377       10.6348441021       11.1983487285
  H         7.5565970921        9.4318667175        9.8350569919
  H         8.6768157546        9.2248119514       11.2129863171
  H         9.5348603267       12.7152380486        9.1130113483
  H         8.0088637131       11.8897805704        8.7089909066
  H         8.2446625688       12.5744318678       10.3726709541
  H         8.1455134498        5.2462296133        7.5132139772
  H         8.2408183248        6.9711131442        7.2550527375
  H        12.1250608875        9.3560347189       12.0311174049
  H        12.0800860362       10.9010658908        9.5541092229
  C        14.5768136184       10.2516672780        5.5326560680
  H        20.0640344541       10.3764607017        8.7036409476
  H        11.1073937383        5.6160887480        9.8822391012
  H        15.2815081302        9.9184176943        4.7499200232
  H        13.5754540943        9.9850754390        5.2831260631
  H        14.6408260854       11.3992784792        5.5557901132
  H        10.0630437594       10.8612311604       10.6181748789
      57
 i =       79, time =       39.500, E =      -288.0035231324
  C        17.3377411188       10.4094068535        6.5461758984
  C        16.3591488163        9.8239782408        7.3561949212
  C        16.7611367100        9.3317711299        8.6272990406
  C        18.1026609212        9.4776535351        9.0489648836
  C        19.0762400609       10.2250322836        8.2890299211
  C        18.6658605904       10.6561792299        7.0464658447
  C        15.7622756058        8.7806594017        9.5254405568
  C        14.3851522236        9.0469464976        9.2464112041
  C        13.9788795850        9.8711018704        8.0561385093
  C        14.9213402621        9.5537584679        6.8539414851
  C        13.5054408580        8.6758768112       10.2387562621
  C        12.0153045054        8.8978538937       10.0694351217
  C        11.7010842426       10.0111497521        9.0282947602
  C        12.5042625983        9.6933360694        7.7759422772
  C        11.2603821060        7.5656599521        9.7826673756
  C        10.1744963977        7.5611962927        8.8773588474
  C         9.6153682343        8.7075770649        8.2865734561
  C        10.1638337062       10.0925190495        8.6895138490
  N         9.3260840260       10.7392068080        9.8820215071
  C         8.7472057059       12.1079165812        9.5062123380
  O        11.4356342109        9.4278814221       11.3394734248
  O        11.6717570789        6.4865708069       10.3620522182
  C         9.6744853447        6.2206024480        8.5282771497
  O        10.2159338515        5.1440764746        8.9970768416
  O         8.6772262333        8.7094420396        7.4566347968
  O        13.8402601930        8.0745384430       11.3730328843
  O        14.6367466894        8.1270143885        6.5713006229
  O        16.1196381235        8.2201895362       10.6309125059
  O        18.5371567597        9.0371487339       10.2570262035
  N         8.6268839198        6.1012620160        7.7083872571
  C         8.1683761874        9.9668453745       10.5446623680
  H        17.1221772543       10.6502513195        5.5214799741
  H        19.3562597855       11.1668131554        6.4321914461
  H        10.0197740525       10.8116880856        7.9299840749
  H        15.4344712082        7.5804971954        6.8346879808
  H        14.1649202679       10.9470064121        8.2401402064
  H        12.2204819662       10.3620233086        6.9030665188
  H        12.2625940931        8.6956314855        7.3815616291
  H        17.8223622530        8.6124647447       10.6725622536
  H        14.8494312024        7.9697378318       11.3824695529
  H         7.5993400929       10.6392599506       11.1963623424
  H         7.5759749934        9.4259997552        9.8263198805
  H         8.6707661875        9.2246829297       11.2085471716
  H         9.5301007962       12.7129717684        9.1141910179
  H         8.0033676296       11.9014592947        8.7152200335
  H         8.2419522660       12.5765028951       10.3676298068
  H         8.1533898679        5.2321526122        7.5272344300
  H         8.2404396534        6.9631078282        7.2660352840
  H        12.1307638797        9.3412640129       12.0358586650
  H        12.0762671315       10.9043663727        9.5487529947
  C        14.5792010453       10.2511900409        5.5325230310
  H        20.0673531407       10.3875821385        8.6972064900
  H        11.1105777808        5.6231698006        9.8749838679
  H        15.2950311172        9.9139990213        4.7504185088
  H        13.5701296933        9.9903945073        5.2811769056
  H        14.6498547395       11.4157171445        5.5511520834
  H        10.0552134446       10.8515937406       10.6200612370
      57
 i =       80, time =       40.000, E =      -288.0035372776
  C        17.3395065780       10.4090709024        6.5498106317
  C        16.3606743172        9.8212308142        7.3557234855
  C        16.7598224436        9.3320274318        8.6256658129
  C        18.1034456786        9.4759681324        9.0469678802
  C        19.0761181832       10.2259330388        8.2889000450
  C        18.6684431278       10.6553094811        7.0479762509
  C        15.7635595077        8.7834524346        9.5251893997
  C        14.3864404896        9.0483467300        9.2463573228
  C        13.9771758944        9.8702741339        8.0556105267
  C        14.9186915777        9.5523145725        6.8529066390
  C        13.5062095167        8.6770337099       10.2355999960
  C        12.0171538724        8.9001849058       10.0686623050
  C        11.7013764744       10.0097237698        9.0282456724
  C        12.5021906522        9.6944472621        7.7755528950
  C        11.2601323299        7.5626178824        9.7818016956
  C        10.1732088616        7.5613907168        8.8805487813
  C         9.6132812308        8.7051331086        8.2898659668
  C        10.1634537992       10.0939606775        8.6905392668
  N         9.3281785974       10.7380806533        9.8824253972
  C         8.7468189877       12.1078463784        9.5076767101
  O        11.4367311383        9.4262887483       11.3389856794
  O        11.6691139829        6.4863565785       10.3591212252
  C         9.6743895143        6.2194561425        8.5268288839
  O        10.2167706956        5.1424768359        8.9989629525
  O         8.6766012254        8.7095930046        7.4563100084
  O        13.8407295774        8.0764674547       11.3733942612
  O        14.6359148897        8.1256473517        6.5709395302
  O        16.1200404838        8.2226506377       10.6344571874
  O        18.5397719808        9.0359430003       10.2553977298
  N         8.6256429134        6.1041850002        7.7061281977
  C         8.1650165423        9.9683556396       10.5453447399
  H        17.1288259386       10.6592830970        5.5212022873
  H        19.3606071532       11.1722992215        6.4287732660
  H        10.0236468774       10.8048726327        7.9317010052
  H        15.4391115884        7.5807600358        6.8325315995
  H        14.1626353254       10.9578215293        8.2390028202
  H        12.2196133783       10.3536657590        6.8908774389
  H        12.2603924022        8.6981054402        7.3735513216
  H        17.8082435448        8.6126754930       10.6639852380
  H        14.8497585613        7.9757361112       11.3824093869
  H         7.6009661941       10.6438567098       11.1935393137
  H         7.5943450498        9.4203855041        9.8163142653
  H         8.6638373536        9.2251022893       11.2032888174
  H         9.5271656130       12.7124903714        9.1146393215
  H         7.9982997254       11.9135353106        8.7219093905
  H         8.2400929479       12.5780594571       10.3622659903
  H         8.1618343622        5.2165364460        7.5414351914
  H         8.2410041949        6.9542614485        7.2780555300
  H        12.1354896718        9.3261142029       12.0399175910
  H        12.0719920177       10.9083568476        9.5424364146
  C        14.5818078345       10.2511287008        5.5324544671
  H        20.0706925796       10.3985869100        8.6908400435
  H        11.1124826757        5.6308819804        9.8667442936
  H        15.3071047162        9.9096248788        4.7515876218
  H        13.5633515701        9.9950831959        5.2779527622
  H        14.6586043312       11.4276674663        5.5470836717
  H        10.0465584362       10.8418206600       10.6217982168
      57
 i =       81, time =       40.500, E =      -288.0038300079
  C        17.3413825108       10.4087242414        6.5535929090
  C        16.3622765535        9.8184189210        7.3550058677
  C        16.7584810788        9.3322651310        8.6240542229
  C        18.1045517390        9.4744397196        9.0450784971
  C        19.0756934065       10.2266519883        8.2888435629
  C        18.6707755516       10.6543403423        7.0494654869
  C        15.7650328170        8.7863230352        9.5250608051
  C        14.3876792982        9.0497639358        9.2464400841
  C        13.9755923523        9.8695831773        8.0549777786
  C        14.9160439740        9.5507472725        6.8519349773
  C        13.5069260121        8.6781691051       10.2323061252
  C        12.0187810089        8.9025594883       10.0681049483
  C        11.7015544284       10.0081285954        9.0282772523
  C        12.4999842200        9.6957423949        7.7747588306
  C        11.2599348002        7.5597081864        9.7809083087
  C        10.1720030206        7.5613257305        8.8838340586
  C         9.6111003886        8.7029783916        8.2930182407
  C        10.1632454358       10.0951848267        8.6919853300
  N         9.3301476558       10.7370566424        9.8829281583
  C         8.7463340976       12.1075286954        9.5091106048
  O        11.4379485696        9.4246699398       11.3385171365
  O        11.6665081048        6.4861900142       10.3561938663
  C         9.6742473599        6.2180103789        8.5254479930
  O        10.2176156116        5.1410274113        9.0008410903
  O         8.6759736264        8.7097952773        7.4559732185
  O        13.8409614029        8.0784105984       11.3737925912
  O        14.6353543926        8.1242002334        6.5706347306
  O        16.1204720668        8.2251252482       10.6379539074
  O        18.5426631040        9.0349221795       10.2535139195
  N         8.6243200820        6.1071590807        7.7038186986
  C         8.1620459766        9.9696841371       10.5461812484
  H        17.1352443452       10.6689846413        5.5206239743
  H        19.3662642931       11.1789138029        6.4238163558
  H        10.0268640137       10.7997822789        7.9297327681
  H        15.4410608427        7.5829247639        6.8293195897
  H        14.1600378539       10.9677239756        8.2385632721
  H        12.2190585333       10.3445889739        6.8812723488
  H        12.2588215159        8.7003480045        7.3663881309
  H        17.7890917157        8.6095997070       10.6585780354
  H        14.8518525201        7.9820767561       11.3812651300
  H         7.6023679759       10.6487019021       11.1899048361
  H         7.6115591549        9.4150393193        9.8050110349
  H         8.6561422076        9.2259329952       11.1974572986
  H         9.5261618626       12.7138786932        9.1143132021
  H         7.9935710982       11.9258625258        8.7289108048
  H         8.2390284393       12.5792027995       10.3568833233
  H         8.1711486048        5.2002570853        7.5558975764
  H         8.2418513438        6.9455934291        7.2904709563
  H        12.1387846087        9.3105697881       12.0428591912
  H        12.0672925836       10.9130171512        9.5351709585
  C        14.5846285108       10.2515050416        5.5324077984
  H        20.0738634342       10.4094346804        8.6845364635
  H        11.1130607128        5.6389830296        9.8575548370
  H        15.3174377336        9.9054049006        4.7536920358
  H        13.5558002386        9.9993476889        5.2735429262
  H        14.6670772372       11.4345976091        5.5435922013
  H        10.0375370292       10.8320569861       10.6237637283
      57
 i =       82, time =       41.000, E =      -288.0038797117
  C        17.3433806745       10.4083797330        6.5574946982
  C        16.3639436688        9.8155289172        7.3540238670
  C        16.7571282478        9.3324756269        8.6224726800
  C        18.1059958481        9.4730614078        9.0432924772
  C        19.0749982839       10.2271998358        8.2888697136
  C        18.6729069442       10.6533062063        7.0508896389
  C        15.7667004449        8.7892842992        9.5250658926
  C        14.3888812140        9.0512145188        9.2466480577
  C        13.9741271710        9.8690779363        8.0542377099
  C        14.9133930311        9.5490526905        6.8510269425
  C        13.5075917466        8.6792821867       10.2288831217
  C        12.0201882160        8.9049734843       10.0677573636
  C        11.7016063732       10.0063738572        9.0283801804
  C        12.4976325466        9.6972082889        7.7735350515
  C        11.2597930997        7.5569647634        9.7799776476
  C        10.1708563824        7.5609800567        8.8872248712
  C         9.6088049277        8.7011229329        8.2960375307
  C        10.1632064097       10.0961635293        8.6938778692
  N         9.3319598730       10.7361284871        9.8835056173
  C         8.7457819154       12.1069706509        9.5105177162
  O        11.4393202586        9.4230004617       11.3380858052
  O        11.6639348616        6.4860584349       10.3532610823
  C         9.6740613378        6.2162697738        8.5241366148
  O        10.2184632326        5.1397287855        9.0027105870
  O         8.6753478960        8.7100448146        7.4556335371
  O        13.8409602061        8.0803895154       11.3742188368
  O        14.6350564365        8.1226650013        6.5703829303
  O        16.1209371388        8.2276448680       10.6414202437
  O        18.5457393148        9.0340180203       10.2514105653
  N         8.6229481979        6.1100224162        7.7015074517
  C         8.1594484892        9.9708355218       10.5471207519
  H        17.1414914421       10.6792622506        5.5201925584
  H        19.3727142890       11.1862767870        6.4178164842
  H        10.0293751951       10.7965694816        7.9239214790
  H        15.4403463831        7.5869608618        6.8250373553
  H        14.1570471830       10.9761293818        8.2387054845
  H        12.2188000603       10.3348883419        6.8743364692
  H        12.2578935488        8.7023704812        7.3601766013
  H        17.7663293829        8.6040820006       10.6555343847
  H        14.8556559634        7.9887895521       11.3790723737
  H         7.6033402428       10.6538688808       11.1854832555
  H         7.6275507586        9.4100590780        9.7924809021
  H         8.6478287676        9.2269749428       11.1913481813
  H         9.5270237745       12.7170853831        9.1132576329
  H         7.9890683412       11.9382922240        8.7360482657
  H         8.2386898795       12.5800509597       10.3518187150
  H         8.1816143528        5.1842206828        7.5706676031
  H         8.2422285490        6.9382877247        7.3025800916
  H        12.1403096512        9.2946059232       12.0443655066
  H        12.0621938487       10.9183170133        9.5269584313
  C        14.5876453437       10.2523259312        5.5323459531
  H        20.0766609141       10.4200779478        8.6782869671
  H        11.1122630673        5.6472205685        9.8474465697
  H        15.3258103655        9.9014131448        4.7569183856
  H        13.5482204655       10.0033973557        5.2680579056
  H        14.6752877688       11.4361883799        5.5406964862
  H        10.0286234696       10.8224489366       10.6263644490
      57
 i =       83, time =       41.500, E =      -288.0034600286
  C        17.3454782650       10.4080571272        6.5614204751
  C        16.3656359235        9.8125938967        7.3527770772
  C        16.7558028883        9.3326469366        8.6209559092
  C        18.1077672321        9.4718467576        9.0416394236
  C        19.0740783037       10.2275799357        8.2889850920
  C        18.6748557115       10.6522622151        7.0521776978
  C        15.7685372072        8.7923036090        9.5252097704
  C        14.3900409871        9.0526908328        9.2469654122
  C        13.9728010293        9.8688061662        8.0533994293
  C        14.9107781007        9.5472547208        6.8501963101
  C        13.5081945585        8.6803526120       10.2253991073
  C        12.0213546868        8.9073838839       10.0676196089
  C        11.7015196531       10.0044997011        9.0285432196
  C        12.4951680742        9.6988018499        7.7718884514
  C        11.2597135791        7.5544666691        9.7790163346
  C        10.1697635489        7.5603409088        8.8906724005
  C         9.6064146408        8.6996035413        8.2988838850
  C        10.1633297857       10.0968775055        8.6961833327
  N         9.3335564491       10.7353063745        9.8841250378
  C         8.7452198743       12.1061995969        9.5118711527
  O        11.4408481172        9.4212840120       11.3377081555
  O        11.6614356297        6.4859511573       10.3503622623
  C         9.6738350196        6.2142720470        8.5229169311
  O        10.2192948457        5.1386014771        9.0045409016
  O         8.6747377744        8.7103340596        7.4553046245
  O        13.8407381053        8.0823926006       11.3746559395
  O        14.6350031492        8.1210705350        6.5701801756
  O        16.1214341354        8.2301978603       10.6448195627
  O        18.5488442579        9.0331705881       10.2491634753
  N         8.6215902645        6.1125667767        7.6992840008
  C         8.1572413787        9.9717933809       10.5480837566
  H        17.1475197726       10.6898435103        5.5203662263
  H        19.3792825619       11.1938381601        6.4114213471
  H        10.0311472514       10.7951468467        7.9145367086
  H        15.4372596858        7.5925996858        6.8198211204
  H        14.1536569692       10.9824285126        8.2393264374
  H        12.2187865172       10.3249003408        6.8701460065
  H        12.2576304760        8.7041343353        7.3551092575
  H        17.7419873837        8.5971658411       10.6539972052
  H        14.8609375498        7.9958017038       11.3759042552
  H         7.6036736919       10.6593393075       11.1803702225
  H         7.6420617300        9.4056988641        9.7791095095
  H         8.6392153613        9.2279560946       11.1853998472
  H         9.5294949107       12.7218621376        9.1116243267
  H         7.9847365725       11.9504678802        8.7430092705
  H         8.2390053369       12.5807182414       10.3475080109
  H         8.1932689211        5.1695411543        7.5854951962
  H         8.2413534903        6.9336834337        7.3134980389
  H        12.1398398362        9.2784487997       12.0442351766
  H        12.0568025444       10.9241214939        9.5179367817
  C        14.5907813743       10.2535691263        5.5322401451
  H        20.0788361595       10.4302874827        8.6721900137
  H        11.1100633851        5.6551954044        9.8366222556
  H        15.3319561734        9.8977498926        4.7613090942
  H        13.5414835902       10.0073638011        5.2617147091
  H        14.6831285936       11.4323296619        5.5384685748
  H        10.0204187756       10.8132955871       10.6299485502
      57
 i =       84, time =       42.000, E =      -288.0027530019
  C        17.3476530252       10.4077752087        6.5652822264
  C        16.3673163852        9.8096415262        7.3512710973
  C        16.7545416219        9.3327687243        8.6195338307
  C        18.1098468962        9.4708010683        9.0401462981
  C        19.0729820362       10.2278016348        8.2891914198
  C        18.6766471217       10.6512608801        7.0532664908
  C        15.7705147435        8.7953553072        9.5254892206
  C        14.3911582324        9.0541871467        9.2473736274
  C        13.9716269049        9.8687985316        8.0524721585
  C        14.9082327525        9.5453762479        6.8494516584
  C        13.5087225986        8.6813621093       10.2219198252
  C        12.0222678770        8.9097532946       10.0676861517
  C        11.7012849533       10.0025469047        9.0287538065
  C        12.4926256047        9.7004749569        7.7698453862
  C        11.2597013679        7.5522809391        9.7780313145
  C        10.1687140571        7.5594048230        8.8941298877
  C         9.6039500822        8.6984417922        8.3015298860
  C        10.1636002683       10.0973374886        8.6988360975
  N         9.3348932192       10.7345979015        9.8847589944
  C         8.7447159161       12.1052556540        9.5131427534
  O        11.4425233159        9.4195235130       11.3373894660
  O        11.6590454982        6.4858566532       10.3475293048
  C         9.6735703714        6.2120616327        8.5218047504
  O        10.2200946194        5.1376579627        9.0063066552
  O         8.6741541079        8.7106557834        7.4549978971
  O        13.8403182171        8.0844109786       11.3750865035
  O        14.6351566532        8.1194552084        6.5700164371
  O        16.1219633479        8.2327749719       10.6481253198
  O        18.5518332193        9.0323225843       10.2468413868
  N         8.6203075033        6.1146198114        7.6972256468
  C         8.1554213025        9.9725466866       10.5489841980
  H        17.1532883524       10.7004705510        5.5215506243
  H        19.3853208144       11.2010610932        6.4052654871
  H        10.0322196520       10.7951206870        7.9022247719
  H        15.4323933755        7.5993798100        6.8138954271
  H        14.1498904965       10.9862070765        8.2403305894
  H        12.2189231544       10.3150236630        6.8685775910
  H        12.2580314530        8.7055918584        7.3513228394
  H        17.7179660036        8.5898275901       10.6531587038
  H        14.8673505811        8.0030500026       11.3718549477
  H         7.6031989575       10.6650810382       11.1746576214
  H         7.6549466276        9.4022421097        9.7653626889
  H         8.6306262496        9.2285756314       11.1800529726
  H         9.5331484411       12.7278180020        9.1096450673
  H         7.9805073577       11.9620683561        8.7494994580
  H         8.2398926376       12.5813208850       10.3443467347
  H         8.2060450849        5.1571267875        7.6001069798
  H         8.2385679961        6.9328586899        7.3225262192
  H        12.1373446350        9.2622775245       12.0424580432
  H        12.0512188747       10.9302782754        9.5082471802
  C        14.5939582630       10.2551902581        5.5320715217
  H        20.0801810419       10.4398622460        8.6663386156
  H        11.1064766761        5.6625307995        9.8252854260
  H        15.3357713519        9.8944579029        4.7667938311
  H        13.5363610550       10.0113633272        5.2547390893
  H        14.6905324110       11.4232714619        5.5369638153
  H        10.0134168159       10.8048514734       10.6347758542
      57
 i =       85, time =       42.500, E =      -288.0020184007
  C        17.3499154561       10.4075469966        6.5690575448
  C        16.3689755363        9.8066520973        7.3494937128
  C        16.7533611563        9.3328339573        8.6182115924
  C        18.1122407559        9.4699093405        9.0388167224
  C        19.0717406973       10.2278805929        8.2894890718
  C        18.6783314191       10.6503338804        7.0541192809
  C        15.7726317728        8.7984632447        9.5258999702
  C        14.3922519211        9.0557207973        9.2478589656
  C        13.9705953128        9.8690703986        8.0514510018
  C        14.9057494305        9.5434114216        6.8487868581
  C        13.5091714005        8.6823085827       10.2184578570
  C        12.0229334732        8.9120833617       10.0679492837
  C        11.7008916779       10.0005274250        9.0290017558
  C        12.4900049515        9.7022005400        7.7674179381
  C        11.2597611137        7.5504328029        9.7770157982
  C        10.1676786883        7.5581615785        8.8976019000
  C         9.6013973485        8.6976314621        8.3039961890
  C        10.1640013322       10.0975805743        8.7017876993
  N         9.3359605209       10.7339996977        9.8853991223
  C         8.7443330049       12.1041726551        9.5143234403
  O        11.4443515443        9.4176974661       11.3371200591
  O        11.6567592193        6.4857619981       10.3447462723
  C         9.6732638733        6.2096548909        8.5207951443
  O        10.2208608893        5.1368915544        9.0080142889
  O         8.6735963428        8.7110082075        7.4547178555
  O        13.8397236720        8.0864670709       11.3754993811
  O        14.6354657508        8.1178421538        6.5698747418
  O        16.1225340708        8.2354056606       10.6513652165
  O        18.5546288386        9.0314148290       10.2444657110
  N         8.6191320372        6.1160933966        7.6953601279
  C         8.1539470370        9.9730989816       10.5497493677
  H        17.1588358350       10.7110646679        5.5240843089
  H        19.3903516563       11.2075721392        6.3998239389
  H        10.0326946840       10.7958985007        7.8877082183
  H        15.4265171248        7.6067850249        6.8074661801
  H        14.1457426839       10.9872867166        8.2416522144
  H        12.2190794623       10.3055657725        6.8693229084
  H        12.2590860933        8.7067038595        7.3488548803
  H        17.6954743495        8.5827506341       10.6523663214
  H        14.8745786421        8.0105811065       11.3669717719
  H         7.6017849724       10.6711217095       11.1683361011
  H         7.6663115004        9.3999293180        9.7515451819
  H         8.6222424034        9.2285453141       11.1756433444
  H         9.5375185988       12.7345687095        9.1075657775
  H         7.9762590018       11.9729787316        8.7553549615
  H         8.2412953156       12.5819663011       10.3426196738
  H         8.2199542343        5.1474540477        7.6144254476
  H         8.2334202659        6.9364015540        7.3293833147
  H        12.1329275527        9.2459879292       12.0391709886
  H        12.0454539820       10.9367146209        9.4978890634
  C        14.5971464564       10.2571506499        5.5318295169
  H        20.0805582464       10.4487646294        8.6607438546
  H        11.1014928635        5.6689873279        9.8134706506
  H        15.3373431236        9.8914787335        4.7732827028
  H        13.5334064856       10.0155423345        5.2472431735
  H        14.6975748396       11.4094424751        5.5362061649
  H        10.0078619891       10.7972040842       10.6410400781
      57
 i =       86, time =       43.000, E =      -288.0013413338
  C        17.3522406052       10.4073877321        6.5726704968
  C        16.3705789597        9.8036516407        7.3474626574
  C        16.7522979419        9.3328354312        8.6170136279
  C        18.1149141161        9.4691700411        9.0376762693
  C        19.0704009473       10.2278311300        8.2898703652
  C        18.6799243523       10.6495209533        7.0546946780
  C        15.7748521814        8.8016036301        9.5264295783
  C        14.3933244352        9.0572848758        9.2484000515
  C        13.9697113681        9.8696217569        8.0503460973
  C        14.9033597148        9.5413849420        6.8482046135
  C        13.5095276662        8.6831746277       10.2150813835
  C        12.0233466336        8.9143401349       10.0683969796
  C        11.7003355751        9.9984853664        9.0292727046
  C        12.4873505310        9.7039208392        7.7646676525
  C        11.2598972507        7.5489730811        9.7759808243
  C        10.1666428864        7.5566241257        8.9010356855
  C         9.5987860440        8.6971751263        8.3062682398
  C        10.1645083057       10.0976470121        8.7049325597
  N         9.3367434250       10.7335194864        9.8860390550
  C         8.7441370287       12.1030045836        9.5153863709
  O        11.4463007459        9.4158146887       11.3368860055
  O        11.6546068652        6.4856562867       10.3420378127
  C         9.6729150899        6.2071093463        8.5198977028
  O        10.2215811052        5.1363059269        9.0096435417
  O         8.6730706550        8.7113849075        7.4544715295
  O        13.8389883689        8.0885511025       11.3758761260
  O        14.6358642660        8.1162874023        6.5697375971
  O        16.1231471149        8.2380765811       10.6545158077
  O        18.5571312898        9.0304143515       10.2420824253
  N         8.6180999015        6.1169339943        7.6937246106
  C         8.1528004715        9.9734450866       10.5502983568
  H        17.1640959080       10.7214008424        5.5281759894
  H        19.3939141661       11.2129641363        6.3955711753
  H        10.0326847265       10.7967943590        7.8720644590
  H        15.4206755891        7.6140721037        6.8008864774
  H        14.1412975381       10.9856117182        8.2432250999
  H        12.2190892297       10.2970404592        6.8719482088
  H        12.2607621130        8.7073973148        7.3477605834
  H        17.6757434437        8.5765342900       10.6511690443
  H        14.8821708521        8.0183187530       11.3613836345
  H         7.5993623717       10.6773601037       11.1614697820
  H         7.6760880789        9.3990356403        9.7381927849
  H         8.6143462953        9.2276070026       11.1725364131
  H         9.5420478315       12.7415976278        9.1056765409
  H         7.9719652716       11.9829327120        8.7603578806
  H         8.2431674272       12.5827191560       10.3425705109
  H         8.2346856767        5.1409211394        7.6281228012
  H         8.2258488699        6.9442678258        7.3339850512
  H        12.1268933090        9.2296961832       12.0347049187
  H        12.0396055702       10.9432475702        9.4870261056
  C        14.6002676724       10.2593647016        5.5315175343
  H        20.0798726653       10.4568243285        8.6555214577
  H        11.0951914421        5.6742438810        9.8014009459
  H        15.3368263713        9.8887572254        4.7804997728
  H        13.5330837935       10.0199474832        5.2394359574
  H        14.7042460072       11.3917574630        5.5362345491
  H        10.0039367271       10.7905361169       10.6486775668
      57
 i =       87, time =       43.500, E =      -288.0005966994
  C        17.3546111376       10.4073085715        6.5760694252
  C        16.3721010051        9.8006540343        7.3451958785
  C        16.7513830460        9.3327684030        8.6159551766
  C        18.1178332127        9.4685756209        9.0367417728
  C        19.0690015212       10.2276695502        8.2903238918
  C        18.6814401442       10.6488484588        7.0549698101
  C        15.7771447990        8.8047640635        9.5270648400
  C        14.3943826282        9.0588774552        9.2489766231
  C        13.9689722370        9.8704375048        8.0491642038
  C        14.9010844746        9.5393150188        6.8477022487
  C        13.5097801664        8.6839478036       10.2118442989
  C        12.0235094559        8.9165006197       10.0690145943
  C        11.6996141207        9.9964576567        9.0295524709
  C        12.4847003317        9.7055820209        7.7616625954
  C        11.2601137956        7.5479342015        9.7749356791
  C        10.1655870761        7.5548096329        8.9043896978
  C         9.5961403971        8.6970622110        8.3083475666
  C        10.1650957014       10.0975803015        8.7081707232
  N         9.3372477281       10.7331620871        9.8866877043
  C         8.7441797051       12.1018035371        9.5163145464
  O        11.4483356012        9.4138828221       11.3366643599
  O        11.6526062716        6.4855293974       10.3394138185
  C         9.6725216093        6.2044791820        8.5191149108
  O        10.2222475627        5.1358970515        9.0111840565
  O         8.6725784754        8.7117811645        7.4542623988
  O        13.8381458170        8.0906606001       11.3761997876
  O        14.6362811755        8.1148437050        6.5695861779
  O        16.1238043392        8.2407818512       10.6575659106
  O        18.5592762975        9.0292967915       10.2397202849
  N         8.6172236356        6.1171644786        7.6923254280
  C         8.1519550520        9.9735852192       10.5505663963
  H        17.1690090437       10.7313254178        5.5339117667
  H        19.3957053379       11.2169589716        6.3928365525
  H        10.0323136647       10.7971345973        7.8563607229
  H        15.4159773240        7.6204832092        6.7945016449
  H        14.1366510993       10.9813203721        8.2450045122
  H        12.2187620920       10.2899509154        6.8758933635
  H        12.2630151283        8.7075997902        7.3480394090
  H        17.6595802071        8.5715668027       10.6492847651
  H        14.8897085212        8.0262035427       11.3552194820
  H         7.5959183490       10.6836755671       11.1540811323
  H         7.6842696032        9.3997753303        9.7257607096
  H         8.6071280271        9.2255832609       11.1709882601
  H         9.5462197921       12.7484219574        9.1042412705
  H         7.9676261690       11.9917454400        8.7643806247
  H         8.2455014500       12.5836004778       10.3443167108
  H         8.2498710283        5.1375897935        7.6409214073
  H         8.2161438793        6.9557619633        7.3366022178
  H        12.1196719593        9.2134157991       12.0295244711
  H        12.0337481518       10.9497124802        9.4757954100
  C        14.6032594478       10.2617311607        5.5311490750
  H        20.0781057526       10.4639308694        8.6507770891
  H        11.0876671449        5.6780506651        9.7892623856
  H        15.3345045408        9.8861816841        4.7881055487
  H        13.5356475691       10.0246031116        5.2314778444
  H        14.7106005394       11.3714441291        5.5370738958
  H        10.0016208672       10.7849600057       10.6574555135
      57
 i =       88, time =       44.000, E =      -287.9995943877
  C        17.3570224544       10.4073166873        6.5792321085
  C        16.3735272340        9.7976559567        7.3427046060
  C        16.7506417720        9.3326299503        8.6150413523
  C        18.1209738260        9.4681141684        9.0360203805
  C        19.0675686837       10.2274116419        8.2908366745
  C        18.6828920452       10.6483286900        7.0549383520
  C        15.7794891581        8.8079484162        9.5277959617
  C        14.3954385554        9.0605044981        9.2495717182
  C        13.9683678466        9.8714924931        8.0479055310
  C        14.8989312205        9.5372092599        6.8472721690
  C        13.5099195805        8.6846213561       10.2087805830
  C        12.0234281310        8.9185556311       10.0697883215
  C        11.6987234616        9.9944695255        9.0298280577
  C        12.4820796942        9.7071389618        7.7584649105
  C        11.2604155538        7.5473318897        9.7738861803
  C        10.1644854902        7.5527326609        8.9076394656
  C         9.5934736250        8.6972736342        8.3102524781
  C        10.1657407603       10.0974187728        8.7114236286
  N         9.3374957924       10.7329297047        9.8873688632
  C         8.7444961745       12.1006139404        9.5171028925
  O        11.4504247353        9.4119037800       11.3364255312
  O        11.6507608271        6.4853722603       10.3368670267
  C         9.6720783581        6.2018081678        8.5184425134
  O        10.2228577872        5.1356548005        9.0126356392
  O         8.6721160815        8.7121948212        7.4540905135
  O        13.8372239727        8.0928043230       11.3764555042
  O        14.6366519968        8.1135514896        6.5694030295
  O        16.1245094976        8.2435279758       10.6605197654
  O        18.5610321044        9.0280409533       10.2373867892
  N         8.6164957370        6.1168663979        7.6911437038
  C         8.1513811253        9.9735219902       10.5505076403
  H        17.1735277549       10.7407764110        5.5412762065
  H        19.3955755503       11.2194115899        6.3918026568
  H        10.0316969052       10.7963340920        7.8415177745
  H        15.4134286967        7.6253591041        6.7885890704
  H        14.1318973695       10.9747020868        8.2469745367
  H        12.2178934318       10.2847591194        6.8805402143
  H        12.2658012237        8.7072427677        7.3496521463
  H        17.6474319627        8.5680629114       10.6465589837
  H        14.8968513635        8.0342076203       11.3485876530
  H         7.5914787067       10.6899429630       11.1461346965
  H         7.6908966709        9.4022982449        9.7145767636
  H         8.6006605474        9.2223945336       11.1711319000
  H         9.5496124855       12.7546438862        9.1034744508
  H         7.9632669512       11.9993195183        8.7673923834
  H         8.2483401480       12.5845847709       10.3478606871
  H         8.2651361939        5.1372146701        7.6526188659
  H         8.2048362034        6.9697615753        7.3377496215
  H        12.1117497366        9.1970286650       12.0241678798
  H        12.0279223274       10.9559814062        9.4642815738
  C        14.6060810301       10.2641399497        5.5307450340
  H        20.0753037293       10.4700395690        8.6466010902
  H        11.0790003514        5.6802291425        9.7771792717
  H        15.3307449349        9.8835901081        4.7957364236
  H        13.5411699620       10.0295230643        5.2234586121
  H        14.7167688910       11.3499552942        5.5387462297
  H        10.0007269335       10.7805230738       10.6670246117
      57
 i =       89, time =       44.500, E =      -287.9982428548
  C        17.3594971232       10.4074165653        6.5821796716
  C        16.3748609601        9.7946201291        7.3399750475
  C        16.7500925880        9.3324169681        8.6142643415
  C        18.1243434247        9.4677698741        9.0355083691
  C        19.0661072131       10.2270689243        8.2913986981
  C        18.6842990468       10.6479594935        7.0546047545
  C        15.7818904344        8.8111944729        9.5286239929
  C        14.3965147344        9.0621896223        9.2501757278
  C        13.9678802578        9.8727623736        8.0465550324
  C        14.8968843920        9.5350520838        6.8469011301
  C        13.5099376671        8.6851965132       10.2058891890
  C        12.0231077521        8.9205193499       10.0707126147
  C        11.6976502483        9.9925233934        9.0300892556
  C        12.4794855918        9.7085644230        7.7551045771
  C        11.2608112815        7.5471692860        9.7728282762
  C        10.1632998105        7.5503879729        8.9107946221
  C         9.5907717372        8.6977896451        8.3120248285
  C        10.1664288909       10.0971895041        8.7146578180
  N         9.3375199935       10.7328225220        9.8881225944
  C         8.7451098131       12.0994641796        9.5177609388
  O        11.4525564699        9.4098604978       11.3361347068
  O        11.6490521856        6.4851759937       10.3343622095
  C         9.6715742560        6.1991132181        8.5178679084
  O        10.2234166536        5.1355648596        9.0140151837
  O         8.6716727693        8.7126288581        7.4539524255
  O        13.8362372421        8.0950149695       11.3766312169
  O        14.6369311848        8.1124268299        6.5691735770
  O        16.1252726399        8.2463503472       10.6634111074
  O        18.5623984314        9.0266170524       10.2350626812
  N         8.6158941772        6.1161508025        7.6901404649
  C         8.1510495728        9.9732553571       10.5500913053
  H        17.1776355728       10.7498326475        5.5502237770
  H        19.3934941576       11.2202991644        6.3925274983
  H        10.0309253820       10.7939119080        7.8281790872
  H        15.4137770370        7.6282532461        6.7832827337
  H        14.1270969528       10.9661120321        8.2491640080
  H        12.2162643755       10.2818574312        6.8853030679
  H        12.2691037094        8.7062569524        7.3525562535
  H        17.6394584817        8.5661069913       10.6429001774
  H        14.9033893101        8.0423823806       11.3415277263
  H         7.5860606186       10.6960720038       11.1374872833
  H         7.6960601753        9.4067250264        9.7047823252
  H         8.5948692937        9.2180376324       11.1729953598
  H         9.5519295311       12.7599968615        9.1035355269
  H         7.9589148936       12.0056635002        8.7694597262
  H         8.2517989840       12.5856077884       10.3531435198
  H         8.2802090307        5.1393111472        7.6631413626
  H         8.1924921482        6.9850745877        7.3380496050
  H        12.1035635973        9.1801956599       12.0191642501
  H        12.0221037457       10.9620013485        9.4524463811
  C        14.6087277206       10.2664887652        5.5303289526
  H        20.0715412029       10.4751889764        8.6430532213
  H        11.0691842442        5.6806560049        9.7651445069
  H        15.3259305215        9.8807659238        4.8030695024
  H        13.5496251682       10.0347456517        5.2153475972
  H        14.7229914523       11.3287831746        5.5412969494
  H        10.0009610125       10.7772082025       10.6770312142
      57
 i =       90, time =       45.000, E =      -287.9967360114
  C        17.3620038072       10.4076080568        6.5848750624
  C        16.3760776304        9.7915753502        7.3370548781
  C        16.7497685286        9.3321319648        8.6136311904
  C        18.1278733076        9.4675366303        9.0352108280
  C        19.0646488517       10.2266584966        8.2919855443
  C        18.6856385743       10.6477389659        7.0539901844
  C        15.7843009844        8.8144671442        9.5295356575
  C        14.3976084834        9.0639191891        9.2507667605
  C        13.9675018421        9.8741854109        8.0451254816
  C        14.8949751363        9.5328755797        6.8465837910
  C        13.5098249577        8.6856620084       10.2032322420
  C        12.0225590022        8.9223625924       10.0717620098
  C        11.6964041269        9.9906637872        9.0303198537
  C        12.4769715142        9.7098020124        7.7516832037
  C        11.2613018963        7.5474494253        9.7717830476
  C        10.1620172420        7.5478235216        8.9137932118
  C         9.5880818004        8.6985781262        8.3136685061
  C        10.1671316886       10.0969137236        8.7177793408
  N         9.3373551403       10.7328439490        9.8889778112
  C         8.7460170479       12.0984041996        9.5182890514
  O        11.4546725180        9.4077828688       11.3357643180
  O        11.6474997961        6.4849382022       10.3319226024
  C         9.6710081409        6.1964732177        8.5173910843
  O        10.2239166179        5.1356141773        9.0153093501
  O         8.6712461994        8.7130772289        7.4538467021
  O        13.8352176796        8.0972772946       11.3767105972
  O        14.6370905769        8.1114955693        6.5688952262
  O        16.1260855681        8.2492212888       10.6662062236
  O        18.5633516560        9.0250290435       10.2327761670
  N         8.6154111273        6.1151583320        7.6892993705
  C         8.1509472279        9.9727878368       10.5493098232
  H        17.1812052791       10.7584094677        5.5604126514
  H        19.3895852436       11.2196669840        6.3949497966
  H        10.0300859782       10.7895558485        7.8171559144
  H        15.4173963692        7.6288942288        6.7787218826
  H        14.1224337346       10.9562188825        8.2515779450
  H        12.2136996180       10.2816659184        6.8895285460
  H        12.2728327366        8.7046022506        7.3566317931
  H        17.6359234919        8.5657723196       10.6383589490
  H        14.9090223914        8.0505908145       11.3342371601
  H         7.5798297959       10.7018094088       11.1281713063
  H         7.6997041166        9.4130259223        9.6966699889
  H         8.5897377074        9.2127134775       11.1764669871
  H         9.5529166990       12.7641636555        9.1045347215
  H         7.9547392478       12.0106584335        8.7706580002
  H         8.2559529021       12.5865398211       10.3599095106
  H         8.2944325313        5.1431489211        7.6721809754
  H         8.1799982402        7.0001633334        7.3381113944
  H        12.0957125342        9.1629207545       12.0151469060
  H        12.0163973620       10.9675936537        9.4405160488
  C        14.6111422962       10.2686099465        5.5299385658
  H        20.0670261717       10.4793144644        8.6402883024
  H        11.0584298889        5.6792180495        9.7534167184
  H        15.3205819269        9.8775403994        4.8095969233
  H        13.5606570205       10.0401681518        5.2072585632
  H        14.7294118996       11.3100859894        5.5447262654
  H        10.0019753999       10.7750670798       10.6868408704
      57
 i =       91, time =       45.500, E =      -287.9954917382
  C        17.3645601537       10.4078901826        6.5873461401
  C        16.3771810279        9.7884900027        7.3339400972
  C        16.7496934887        9.3317743821        8.6131308174
  C        18.1315585515        9.4674035510        9.0351188077
  C        19.0631920565       10.2261888996        8.2925823605
  C        18.6869054341       10.6476494563        7.0531195492
  C        15.7867209027        8.8177935363        9.5305382651
  C        14.3987363777        9.0657124186        9.2513360793
  C        13.9672147448        9.8757158900        8.0436014078
  C        14.8931955269        9.5306695354        6.8463072720
  C        13.5095722950        8.6860187302       10.2008129271
  C        12.0217856156        8.9240950182       10.0729292549
  C        11.6949736095        9.9888955321        9.0305087164
  C        12.4745372358        9.7108293322        7.7482283850
  C        11.2618964976        7.5481666117        9.7707520768
  C        10.1606014155        7.5450429858        8.9166348112
  C         9.5853987676        8.6996154190        8.3152227535
  C        10.1678356259       10.0965973565        8.7207699561
  N         9.3370370343       10.7329954648        9.8899796367
  C         8.7472132017       12.0974560652        9.5187060980
  O        11.4567611783        9.4056617324       11.3352867679
  O        11.6460894245        6.4846554311       10.3295210745
  C         9.6703676742        6.1939161752        8.5170010624
  O        10.2243610522        5.1357866937        9.0165317405
  O         8.6708242659        8.7135429076        7.4537683844
  O        13.8341737783        8.0996202569       11.3766809594
  O        14.6371368070        8.1107423263        6.5685689602
  O        16.1269535422        8.2521681100       10.6689249333
  O        18.5639017022        9.0232549254       10.2305098874
  N         8.6150320354        6.1140166025        7.6885886316
  C         8.1510618921        9.9721144880       10.5481618542
  H        17.1841740743       10.7666384060        5.5715816124
  H        19.3840474615       11.2176729830        6.3989123071
  H        10.0292285845       10.7830297554        7.8088545306
  H        15.4242028423        7.6273634842        6.7748111315
  H        14.1180114114       10.9456392868        8.2542873657
  H        12.2100226536       10.2844587993        6.8927614814
  H        12.2769617372        8.7022358140        7.3617993975
  H        17.6368743326        8.5670483761       10.6329633709
  H        14.9136400140        8.0588495618       11.3267766388
  H         7.5728700522       10.7070056673       11.1180459343
  H         7.7018459942        9.4211958695        9.6902613039
  H         8.5850744207        9.2066373984       11.1813765033
  H         9.5524695731       12.7670101116        9.1065290645
  H         7.9508605053       12.0143241887        8.7711514945
  H         8.2609660544       12.5872391999       10.3679387972
  H         8.3074150723        5.1478767128        7.6796449172
  H         8.1679647838        7.0139328844        7.3384800769
  H        12.0885496676        9.1448757711       12.0125691967
  H        12.0107958627       10.9727107505        9.4284891989
  C        14.6133298637       10.2703828157        5.5296059248
  H        20.0619382511       10.4824656553        8.6384018583
  H        11.0467598178        5.6758350784        9.7420146954
  H        15.3151314642        9.8736941364        4.8149636484
  H        13.5739203657       10.0457661186        5.1991079033
  H        14.7363223451       11.2956214899        5.5490919671
  H        10.0034171053       10.7740809333       10.6960057780
      57
 i =       92, time =       46.000, E =      -287.9950581986
  C        17.3671208718       10.4082522352        6.5895660624
  C        16.3781502314        9.7854078462        7.3307054698
  C        16.7498939352        9.3313536288        8.6127612754
  C        18.1353012024        9.4673648483        9.0352211106
  C        19.0617676774       10.2256785605        8.2931589306
  C        18.6880535415       10.6476670135        7.0520494605
  C        15.7890916520        8.8211170808        9.5316189401
  C        14.3998849643        9.0675439368        9.2518625177
  C        13.9670077578        9.8772638333        8.0420035481
  C        14.8915822834        9.5284781245        6.8460655073
  C        13.5091773060        8.6862601187       10.1986907578
  C        12.0208101766        8.9256841099       10.0741782496
  C        11.6933827289        9.9872648931        9.0306403567
  C        12.4722376676        9.7116083745        7.7448391724
  C        11.2625893097        7.5492910399        9.7697635459
  C        10.1590518098        7.5421202800        8.9192490845
  C         9.5827832090        8.7008507731        8.3166889688
  C        10.1685112553       10.0962438040        8.7235507439
  N         9.3366074912       10.7332744703        9.8911461202
  C         8.7486526194       12.0966581529        9.5190259262
  O        11.4587683099        9.4035390462       11.3346967219
  O        11.6448415562        6.4843343818       10.3271873328
  C         9.6696560728        6.1915340950        8.5166963977
  O        10.2247414435        5.1360605735        9.0176658558
  O         8.6704047776        8.7140179430        7.4537140976
  O        13.8331355838        8.1020157535       11.3765308151
  O        14.6371034008        8.1101516447        6.5682109288
  O        16.1278588867        8.2551455944       10.6715175816
  O        18.5640519988        9.0213184253       10.2283017595
  N         8.6147579901        6.1128714941        7.6879998607
  C         8.1513847570        9.9712462913       10.5466873583
  H        17.1863949592       10.7744843302        5.5831149438
  H        19.3773312934       11.2146215617        6.4040490958
  H        10.0284021125       10.7743820871        7.8037339590
  H        15.4334978592        7.6240595814        6.7714362376
  H        14.1140505356       10.9353375827        8.2573151062
  H        12.2052012564       10.2903037423        6.8946376547
  H        12.2813605003        8.6991967246        7.3678353876
  H        17.6422772308        8.5698512296       10.6269164411
  H        14.9170803354        8.0669664645       11.3193907176
  H         7.5654529080       10.7113810940       11.1072285336
  H         7.7024270944        9.4309630488        9.6856481995
  H         8.5807591179        9.2002502665       11.1873542859
  H         9.5506046515       12.7684173344        9.1094686602
  H         7.9475170721       12.0166050459        8.7711280641
  H         8.2668834778       12.5875302922       10.3767682777
  H         8.3184455186        5.1524406326        7.6852731592
  H         8.1572098575        7.0251734355        7.3395871397
  H        12.0824540391        9.1262101172       12.0117892927
  H        12.0054324578       10.9771965271        9.4166660563
  C        14.6152575265       10.2716663080        5.5293709635
  H        20.0566159031       10.4846274621        8.6375385949
  H        11.0344916651        5.6705392635        9.7312325161
  H        15.3101177781        9.8691315700        4.8187295029
  H        13.5885883652       10.0513561834        5.1909716025
  H        14.7438392291       11.2872259864        5.5543447695
  H        10.0049213105       10.7742501534       10.7038888564
      57
 i =       93, time =       46.500, E =      -287.9958128605
  C        17.3696972515       10.4086873276        6.5915677978
  C        16.3789919873        9.7823033670        7.3273583365
  C        16.7503939573        9.3308722418        8.6125062690
  C        18.1390836238        9.4674134889        9.0354992210
  C        19.0603718199       10.2251338652        8.2936989198
  C        18.6890567689       10.6477577230        7.0508266137
  C        15.7914103403        8.8244538401        9.5327911752
  C        14.4010633618        9.0694277105        9.2523397024
  C        13.9668633396        9.8787714750        8.0403181991
  C        14.8901325185        9.5262960826        6.8458464309
  C        13.5086333496        8.6863894890       10.1968664193
  C        12.0196383698        8.9271369489       10.0754988768
  C        11.6916244353        9.9857756874        9.0307042258
  C        12.4700667800        9.7121370262        7.7415195843
  C        11.2633870106        7.5508014581        9.7688229840
  C        10.1573385664        7.5390687038        8.9216305791
  C         9.5802340376        8.7022552258        8.3181029514
  C        10.1691465733       10.0958397972        8.7261235880
  N         9.3360974763       10.7336809323        9.8925118050
  C         8.7503068339       12.0960187333        9.5192763841
  O        11.4606986455        9.4014058200       11.3339926679
  O        11.6437449349        6.4839789976       10.3248982076
  C         9.6688626899        6.1893612132        8.5164669456
  O        10.2250577166        5.1364161490        9.0187222262
  O         8.6699763435        8.7145053970        7.4536788086
  O        13.8321057986        8.1044882254       11.3762492806
  O        14.6370454404        8.1096777446        6.5678346778
  O        16.1288019011        8.2581749026       10.6739938777
  O        18.5638273714        9.0192066827       10.2261386842
  N         8.6145866994        6.1118233722        7.6875148193
  C         8.1519139765        9.9701805994       10.5449116773
  H        17.1877842575       10.7821248287        5.5945962790
  H        19.3698707464       11.2108656370        6.4099780522
  H        10.0276135130       10.7636416921        7.8019025050
  H        15.4444060919        7.6195492023        6.7683201926
  H        14.1106705940       10.9260711947        8.2607531862
  H        12.1991945578       10.2991527799        6.8950844647
  H        12.2859888499        8.6955003927        7.3746150808
  H        17.6520311396        8.5740731436       10.6203459651
  H        14.9193473486        8.0749306994       11.3121549166
  H         7.5577011483       10.7147867692       11.0956315927
  H         7.7014199764        9.4421722527        9.6826855807
  H         8.5765459149        9.1938985361       11.1940865815
  H         9.5474423701       12.7684223566        9.1132877677
  H         7.9448650410       12.0175434318        8.7708059194
  H         8.2738481413       12.5872541905       10.3860947644
  H         8.3271474972        5.1559238471        7.6889975269
  H         8.1481596512        7.0332392180        7.3417546027
  H        12.0774459234        9.1067372949       12.0128859561
  H        12.0003176817       10.9810319951        9.4050833553
  C        14.6169630370       10.2724082511        5.5292629974
  H        20.0512990139       10.4858669263        8.6377931734
  H        11.0216940191        5.6633223723        9.7211021980
  H        15.3058898175        9.8637276184        4.8206646275
  H        13.6039922855       10.0568649169        5.1827023184
  H        14.7521808566       11.2857916820        5.5605188335
  H        10.0062071745       10.7755462202       10.7101361930
      57
 i =       94, time =       47.000, E =      -287.9977368466
  C        17.3722870437       10.4091855243        6.5933742987
  C        16.3797107715        9.7791656482        7.3239229783
  C        16.7512166789        9.3303353894        8.6123489964
  C        18.1428687531        9.4675445587        9.0359301724
  C        19.0590071647       10.2245622105        8.2941846373
  C        18.6898763624       10.6478815184        7.0495096734
  C        15.7936642902        8.8278023040        9.5340673457
  C        14.4022725477        9.0713682831        9.2527607722
  C        13.9667661381        9.8801773143        8.0385396740
  C        14.8888518864        9.5241284467        6.8456395732
  C        13.5079366018        8.6864106607       10.1953468809
  C        12.0182799935        8.9284530289       10.0768752858
  C        11.6896995243        9.9844370212        9.0306897845
  C        12.4680231292        9.7124220961        7.7382715158
  C        11.2642918973        7.5526662558        9.7679409834
  C        10.1554415473        7.5359161391        8.9237622855
  C         9.5777604557        8.7037938166        8.3194918303
  C        10.1697280562       10.0953644477        8.7284903302
  N         9.3355345688       10.7342130417        9.8940986721
  C         8.7521345531       12.0955406648        9.5194873470
  O        11.4625596761        9.3992585990       11.3331909129
  O        11.6427953146        6.4835980491       10.3226417937
  C         9.6679808609        6.1874424530        8.5163049304
  O        10.2253054964        5.1368311285        9.0197046149
  O         8.6695305214        8.7150068604        7.4536585115
  O        13.8310884733        8.1070510488       11.3758270948
  O        14.6370279723        8.1092720447        6.5674569899
  O        16.1297773627        8.2612642056       10.6763499903
  O        18.5632610334        9.0169195369       10.2240175827
  N         8.6145200991        6.1109500000        7.6871240624
  C         8.1526501718        9.9689208677       10.5428735887
  H        17.1882478040       10.7897156488        5.6055407518
  H        19.3622160175       11.2068481075        6.4162091570
  H        10.0268503745       10.7509921325        7.8033392243
  H        15.4558575214        7.6145031134        6.7651779185
  H        14.1080003455       10.9186089190        8.2646760250
  H        12.1920595715       10.3107565814        6.8942417628
  H        12.2907844518        8.6912040673        7.3819744004
  H        17.6659060969        8.5795334504       10.6134599635
  H        14.9204820022        8.0826899241       11.3051760308
  H         7.5497691530       10.7170756376       11.0832449622
  H         7.6987744380        9.4545698252        9.6811685467
  H         8.5722100654        9.1879660273       11.2012086720
  H         9.5432162060       12.7671409416        9.1178521508
  H         7.9430687868       12.0171789826        8.7704048924
  H         8.2819524976       12.5862635425       10.3955802775
  H         8.3331666477        5.1575468068        7.6907384877
  H         8.1411667676        7.0376568433        7.3451909637
  H        12.0733747951        9.0864450107       12.0157113283
  H        11.9954918328       10.9841983744        9.3938406532
  C        14.6184987967       10.2726133192        5.5293080885
  H        20.0462475615       10.4862431920        8.6392537718
  H        11.0085072869        5.6542286664        9.7117061396
  H        15.3027252453        9.8574526700        4.8206331084
  H        13.6192954241       10.0621852879        5.1741542293
  H        14.7614379059       11.2914382378        5.5675964674
  H        10.0070535367       10.7779397292       10.7144512683
      57
 i =       95, time =       47.500, E =      -288.0003699758
  C        17.3748448150       10.4097282362        6.5949790758
  C        16.3803032749        9.7760337324        7.3204799614
  C        16.7523684741        9.3297576028        8.6122724424
  C        18.1465586284        9.4677519959        9.0364792956
  C        19.0576991970       10.2239791679        8.2945936880
  C        18.6904583617       10.6479925182        7.0481828124
  C        15.7958076699        8.8311066327        9.5354417341
  C        14.4034912589        9.0733382513        9.2531149188
  C        13.9667039259        9.8814090550        8.0366930702
  C        14.8877651848        9.5220142467        6.8454379689
  C        13.5070968517        8.6863298402       10.1941562226
  C        12.0167677399        8.9296124301       10.0782695542
  C        11.6876411764        9.9832750245        9.0305882534
  C        12.4661303858        9.7124799082        7.7351315153
  C        11.2652896362        7.5548162862        9.7671412446
  C        10.1533752538        7.5327415155        8.9255974090
  C         9.5754069709        8.7054063865        8.3208586134
  C        10.1702354568       10.0947962015        8.7306311352
  N         9.3349496089       10.7348588306        9.8958931917
  C         8.7540604874       12.0952230044        9.5196885076
  O        11.4643405518        9.3971229753       11.3323347693
  O        11.6420031505        6.4832098367       10.3204427541
  C         9.6670195669        6.1858487615        8.5162056883
  O        10.2254739688        5.1372746907        9.0205999595
  O         8.6690676295        8.7155167395        7.4536505367
  O        13.8301006723        8.1096764228       11.3752640166
  O        14.6371156101        8.1088922555        6.5670995663
  O        16.1307634089        8.2643737914       10.6785457836
  O        18.5624107924        9.0144999894       10.2219662491
  N         8.6145603787        6.1103058728        7.6868287240
  C         8.1535828808        9.9674953381       10.5406496293
  H        17.1877016104       10.7972928811        5.6153252652
  H        19.3550904279       11.2031263299        6.4220994091
  H        10.0260875663       10.7369474336        7.8078097526
  H        15.4666087757        7.6096640603        6.7617921784
  H        14.1061830509       10.9136986429        8.2690705953
  H        12.1840473669       10.3244974817        6.8924675643
  H        12.2956063741        8.6864645652        7.3896196794
  H        17.6832509061        8.5858694309       10.6066479506
  H        14.9205614253        8.0900698235       11.2986637964
  H         7.5419262874       10.7181090457       11.0702923270
  H         7.6944839879        9.4676536786        9.6808300322
  H         8.5676152760        9.1829014904       11.2082433735
  H         9.5383336327       12.7648034597        9.1228975390
  H         7.9422910330       12.0155765223        8.7701382584
  H         8.2911178954       12.5844587154       10.4047637207
  H         8.3361909346        5.1568075430        7.6904223155
  H         8.1365477087        7.0381209991        7.3499394420
  H        12.0699767076        9.0657405684       12.0198497780
  H        11.9910725692       10.9866555527        9.3832166230
  C        14.6199172558       10.2723511065        5.5295242598
  H        20.0417715723       10.4858149013        8.6419549199
  H        10.9953018713        5.6434942362        9.7032725007
  H        15.3008259667        9.8504708147        4.8186492711
  H        13.6333812367       10.0671337148        5.1652946795
  H        14.7714314483       11.3032889307        5.5753975600
  H        10.0073065518       10.7813534774       10.7165981672
      57
 i =       96, time =       48.000, E =      -288.0030480221
  C        17.3773731483       10.4103078095        6.5964053922
  C        16.3807830353        9.7728849971        7.3170427617
  C        16.7538691353        9.3291428743        8.6122553300
  C        18.1501299043        9.4680333897        9.0371178953
  C        19.0564495736       10.2233882517        8.2949170728
  C        18.6907667550       10.6480480162        7.0469029910
  C        15.7978415510        8.8343764488        9.5369353007
  C        14.4047195116        9.0753475982        9.2534021858
  C        13.9666654730        9.8824400918        8.0347720701
  C        14.8868716079        9.5199493097        6.8452308910
  C        13.5061119756        8.6861558009       10.1932830430
  C        12.0151074468        8.9306216540       10.0796711926
  C        11.6854455010        9.9822860782        9.0303918182
  C        12.4643667842        9.7123420411        7.7320605055
  C        11.2663815466        7.5572146112        9.7664291579
  C        10.1511207533        7.5295615184        8.9271341358
  C         9.5731656215        8.7070638263        8.3222309342
  C        10.1706623857       10.0940961305        8.7325877187
  N         9.3343556824       10.7356157327        9.8979034038
  C         8.7560446608       12.0950452034        9.5199152968
  O        11.4660740066        9.3949777076       11.3314612902
  O        11.6413609959        6.4828280227       10.3182826242
  C         9.6659721477        6.1846088035        8.5161628941
  O        10.2255536379        5.1377230245        9.0214122377
  O         8.6685811534        8.7160402307        7.4536531597
  O        13.8291367293        8.1123867343       11.3745531706
  O        14.6373641317        8.1084936714        6.5667737013
  O        16.1317567823        8.2675264045       10.6805885534
  O        18.5613399200        9.0119538729       10.2199660099
  N         8.6147064095        6.1098870195        7.6866266238
  C         8.1547167628        9.9659112080       10.5382757925
  H        17.1860925092       10.8050227102        5.6236231127
  H        19.3490595848       11.2001799895        6.4271308039
  H        10.0252591119       10.7218849633        7.8149347181
  H        15.4757849163        7.6055840900        6.7579320337
  H        14.1052744335       10.9117251121        8.2739592463
  H        12.1753264058       10.3398604125        6.8902387920
  H        12.3004077450        8.6813773569        7.3973986726
  H        17.7034464087        8.5927117650       10.6002553648
  H        14.9197254680        8.0970509801       11.2926810853
  H         7.5342657413       10.7178404744       11.0567877866
  H         7.6884909831        9.4811406986        9.6813180007
  H         8.5625741267        9.1789812471       11.2148835572
  H         9.5332011030       12.7616893882        9.1282062080
  H         7.9426211980       12.0128030341        8.7701830215
  H         8.3013831695       12.5817584081       10.4134196315
  H         8.3361738000        5.1536183163        7.6880303930
  H         8.1343438270        7.0346141458        7.3560147482
  H        12.0667983585        9.0447134279       12.0247931766
  H        11.9870838368       10.9884496699        9.3732672660
  C        14.6213167414       10.2717424720        5.5299221728
  H        20.0380304088       10.4846420377        8.6459288837
  H        10.9822077464        5.6312128874        9.6958509004
  H        15.3002044256        9.8429118114        4.8148668243
  H        13.6454870586       10.0716553109        5.1559236289
  H        14.7820547493       11.3199053922        5.5838320754
  H        10.0069122772       10.7857563497       10.7165516181
      57
 i =       97, time =       48.500, E =      -288.0050700331
  C        17.3798682212       10.4109189542        6.5976644843
  C        16.3811646716        9.7696995329        7.3136277279
  C        16.7557372220        9.3284949783        8.6122765723
  C        18.1535557733        9.4683873213        9.0378166242
  C        19.0552659942       10.2227929400        8.2951491731
  C        18.6907702810       10.6480103867        7.0457218264
  C        15.7997669181        8.8376186939        9.5385689304
  C        14.4059539115        9.0774042434        9.2536243551
  C        13.9666433571        9.8832637447        8.0327760831
  C        14.8861724639        9.5179313056        6.8450079127
  C        13.5049809834        8.6858988108       10.1927140975
  C        12.0133047799        8.9314852699       10.0810689121
  C        11.6831099585        9.9814657590        9.0300932236
  C        12.4627098127        9.7120443270        7.7290166285
  C        11.2675663484        7.5598216695        9.7658098942
  C        10.1486635190        7.5263948338        8.9283700035
  C         9.5710268432        8.7087372761        8.3236317904
  C        10.1710040763       10.0932171502        8.7344134407
  N         9.3337593540       10.7364804319        9.9001278261
  C         8.7580481976       12.0949792167        9.5202035005
  O        11.4677935699        9.3928000591       11.3306128561
  O        11.6408643652        6.4824688276       10.3161462187
  C         9.6648340055        6.1837499754        8.5161727788
  O        10.2255300329        5.1381510777        9.0221411085
  O         8.6680670579        8.7165831275        7.4536664394
  O        13.8281899574        8.1152031433       11.3736886368
  O        14.6378177017        8.1080401326        6.5664874427
  O        16.1327534970        8.2707441084       10.6824840737
  O        18.5601305429        9.0092979046       10.2179931927
  N         8.6149557607        6.1096498675        7.6865205684
  C         8.1560566755        9.9641787114       10.5357844165
  H        17.1833887747       10.8130282477        5.6302064634
  H        19.3446322756       11.1984444801        6.4308378837
  H        10.0242719743       10.7062909787        7.8241811238
  H        15.4827062616        7.6026901429        6.7534268836
  H        14.1052976338       10.9128285814        8.2793069543
  H        12.1661032726       10.3562551590        6.8880960855
  H        12.3051374870        8.6760570802        7.4051546209
  H        17.7255771498        8.5995463046       10.5947561593
  H        14.9181348385        8.1036077062       11.2872914625
  H         7.5268636066       10.7162636196       11.0427868609
  H         7.6807389063        9.4947334112        9.6822591290
  H         8.5569426783        9.1764214097       11.2208612951
  H         9.5282870535       12.7581303067        9.1335268418
  H         7.9441126795       12.0089240073        8.7706808204
  H         8.3127439948       12.5781186266       10.4213725709
  H         8.3331903539        5.1482711661        7.6835482906
  H         8.1344828782        7.0272796336        7.3633480879
  H        12.0633510245        9.0235240436       12.0299646354
  H        11.9835570770       10.9896403000        9.3640588900
  C        14.6227984236       10.2709268126        5.5305036026
  H        20.0351256246       10.4827673686        8.6511801374
  H        10.9693876222        5.6175107037        9.6895187976
  H        15.3007677799        9.8349849162        4.8095516759
  H        13.6549678740       10.0757278910        5.1458779507
  H        14.7931188311       11.3395095065        5.5927669472
  H        10.0058976554       10.7911233533       10.7143947772
      57
 i =       98, time =       49.000, E =      -288.0059455837
  C        17.3822547551       10.4115434257        6.5987233998
  C        16.3814552436        9.7665434572        7.3103417198
  C        16.7579357722        9.3278345725        8.6123145393
  C        18.1567198736        9.4688024134        9.0385281477
  C        19.0541926900       10.2222124528        8.2952834312
  C        18.6904527670       10.6478543255        7.0447094434
  C        15.8015364374        8.8407545150        9.5403177799
  C        14.4071554784        9.0794601033        9.2537799604
  C        13.9666342926        9.8838759953        8.0307635563
  C        14.8856863890        9.5160112454        6.8447646706
  C        13.5037353717        8.6855780726       10.1924456692
  C        12.0114142544        8.9321859337       10.0824143644
  C        11.6806958544        9.9808279393        9.0296951484
  C        12.4611792878        9.7116334455        7.7260392740
  C        11.2688082398        7.5625246457        9.7653031446
  C        10.1460598087        7.5233444487        8.9292741732
  C         9.5690341100        8.7103547722        8.3250433306
  C        10.1712495781       10.0921304102        8.7361269879
  N         9.3331765781       10.7374246074        9.9024947660
  C         8.7599840890       12.0949913929        9.5205795083
  O        11.4694857408        9.3906244958       11.3298544400
  O        11.6405222275        6.4821597383       10.3140764365
  C         9.6636337742        6.1833142246        8.5162333604
  O        10.2253856048        5.1385217680        9.0227638791
  O         8.6675373428        8.7171373622        7.4536915511
  O        13.8272778522        8.1180686371       11.3726895989
  O        14.6384922501        8.1075177573        6.5662523244
  O        16.1337236789        8.2739635720       10.6841901785
  O        18.5589187356        9.0066314615       10.2160679665
  N         8.6152980776        6.1095187213        7.6865191648
  C         8.1575685619        9.9623574940       10.5332670405
  H        17.1796729160       10.8211644160        5.6348244040
  H        19.3422873003       11.1982824257        6.4327928134
  H        10.0230344593       10.6911585121        7.8346021719
  H        15.4867732287        7.6013248549        6.7482945817
  H        14.1062274896       10.9168186833        8.2848687641
  H        12.1568489449       10.3726236304        6.8866329121
  H        12.3096189479        8.6707727654        7.4125277014
  H        17.7477951455        8.6055205207       10.5909008603
  H        14.9160052102        8.1095455312       11.2826914151
  H         7.5199641828       10.7134748730       11.0287580184
  H         7.6714145787        9.5077839634        9.6832590835
  H         8.5507788948        9.1754137866       11.2258139071
  H         9.5242154869       12.7545839540        9.1384516833
  H         7.9467216483       12.0041199865        8.7717124276
  H         8.3248405733       12.5736442587       10.4283089817
  H         8.3275426395        5.1415491632        7.6771174318
  H         8.1367352436        7.0166753187        7.3715793712
  H        12.0592608450        9.0029224620       12.0346491850
  H        11.9806140707       10.9902734260        9.3558929884
  C        14.6244141910       10.2700622238        5.5312419173
  H        20.0331552683       10.4802731072        8.6575266849
  H        10.9573689141        5.6029263486        9.6845364969
  H        15.3023092230        9.8271699221        4.8032143632
  H        13.6611736526       10.0792752676        5.1353370637
  H        14.8040986784       11.3597265222        5.6018026912
  H        10.0044019252       10.7972832098       10.7104008314
      57
 i =       99, time =       49.500, E =      -288.0056190656
  C        17.3845429585       10.4121896879        6.5995815961
  C        16.3816766970        9.7633666607        7.3071658361
  C        16.7604950904        9.3271571571        8.6123499655
  C        18.1596313140        9.4692799916        9.0392341334
  C        19.0532365366       10.2216441098        8.2953256946
  C        18.6898138364       10.6475674276        7.0438764117
  C        15.8031747420        8.8438251360        9.5422152550
  C        14.4083288940        9.0815422393        9.2538772473
  C        13.9666379200        9.8843221092        8.0287242648
  C        14.8854079064        9.5141658220        6.8444886364
  C        13.5023654122        8.6852046034       10.1924512804
  C        12.0094225144        8.9327365066       10.0837104519
  C        11.6781785055        9.9803556177        9.0291897660
  C        12.4597357019        9.7111423266        7.7230609142
  C        11.2701127084        7.5653073780        9.7649044203
  C        10.1432782122        7.5203970407        8.9298612777
  C         9.5671503806        8.7119073239        8.3264963896
  C        10.1714016646       10.0907692968        8.7378233361
  N         9.3325949942       10.7384512644        9.9050073741
  C         8.7618481021       12.0950432211        9.5210774075
  O        11.4711957559        9.3884062592       11.3292163472
  O        11.6403277321        6.4819162648       10.3120396603
  C         9.6623601692        6.1833085555        8.5163460806
  O        10.2250969273        5.1388135620        9.0232805056
  O         8.6669867258        8.7177155976        7.4537315220
  O        13.8263827781        8.1210280217       11.3715440158
  O        14.6394067804        8.1069060574        6.5660660612
  O        16.1346751565        8.2772407521       10.6857345637
  O        18.5578120767        9.0039652550       10.2141299431
  N         8.6157351939        6.1093807683        7.6866313259
  C         8.1592657503        9.9604434517       10.5307112143
  H        17.1749576464       10.8295217004        5.6376025210
  H        19.3421604942       11.1998423406        6.4328737279
  H        10.0213952453       10.6769647321        7.8454852188
  H        15.4878808599        7.6015768519        6.7424429106
  H        14.1080093735       10.9233164634        8.2905384359
  H        12.1476867410       10.3885429077        6.8863077477
  H        12.3138492676        8.6656011932        7.4194497713
  H        17.7687935773        8.6099011999       10.5893654064
  H        14.9134912531        8.1149114294       11.2788768242
  H         7.5135146584       10.7095509833       11.0146852375
  H         7.6604487336        9.5201783809        9.6840072080
  H         8.5439791295        9.1759775420       11.2296622876
  H         9.5214142334       12.7513653538        9.1427759258
  H         7.9504170609       11.9984226301        8.7733326677
  H         8.3376958288       12.5683445696       10.4342754733
  H         8.3194956183        5.1342422668        7.6687249431
  H         8.1407524514        7.0032674579        7.3805409523
  H        12.0540942857        8.9828685205       12.0383889245
  H        11.9782486579       10.9904444159        9.3487321676
  C        14.6262506884       10.2692541158        5.5321206476
  H        20.0320419190       10.4771511748        8.6649518137
  H        10.9462317318        5.5875173873        9.6809612229
  H        15.3045916993        9.8196833678        4.7962130063
  H        13.6640755290       10.0824235620        5.1242081743
  H        14.8148772952       11.3790884511        5.6108659321
  H        10.0025991243       10.8042735422       10.7048562438
      57
 i =      100, time =       50.000, E =      -288.0033599873
  C        17.3867097613       10.4128634646        6.6002132263
  C        16.3818486662        9.7601547559        7.3041168757
  C        16.7634204336        9.3264640012        8.6123648068
  C        18.1622634395        9.4698159928        9.0399129480
  C        19.0524223217       10.2210918079        8.2952834682
  C        18.6888742625       10.6471551398        7.0432268765
  C        15.8046876756        8.8468389241        9.5442722302
  C        14.4094634279        9.0836547010        9.2539243010
  C        13.9666571282        9.8846547697        8.0266737547
  C        14.8853390563        9.5123934691        6.8441699232
  C        13.5008749372        8.6847939719       10.1927066852
  C        12.0073356943        8.9331404674       10.0849448872
  C        11.6755594941        9.9800388338        9.0285740342
  C        12.4583591135        9.7106036738        7.7200542448
  C        11.2714692593        7.5681252960        9.7646137874
  C        10.1403181619        7.5175736323        8.9301355820
  C         9.5653584933        8.7133694820        8.3280031931
  C        10.1714609491       10.0890759293        8.7395834663
  N         9.3320030354       10.7395524195        9.9076367141
  C         8.7636270172       12.0950970187        9.5217227339
  O        11.4729446780        9.3861263853       11.3287320846
  O        11.6402806184        6.4817582241       10.3100268037
  C         9.6610173343        6.1837412366        8.5165153249
  O        10.2246372828        5.1390010137        9.0236800206
  O         8.6664171301        8.7183249503        7.4537905646
  O        13.8254975862        8.1240960041       11.3702504815
  O        14.6405590282        8.1062002630        6.5659259168
  O        16.1356067246        8.2805967542       10.6871267779
  O        18.5569380275        9.0013434626       10.2121351928
  N         8.6162711603        6.1091027106        7.6868702323
  C         8.1611416449        9.9584516732       10.5281171969
  H        17.1693251573       10.8380417517        5.6387388316
  H        19.3442094840       11.2031018611        6.4311291601
  H        10.0191989088       10.6643799667        7.8559464850
  H        15.4861243533        7.6033998805        6.7358877192
  H        14.1105566272       10.9317280849        8.2960999894
  H        12.1388219959       10.4034689221        6.8875142276
  H        12.3177754111        8.6606766971        7.4257764049
  H        17.7868922144        8.6118291540       10.5909364050
  H        14.9107532175        8.1196864827       11.2758962207
  H         7.5075141505       10.7046339169       11.0007356268
  H         7.6479163421        9.5317044923        9.6842576710
  H         8.5365521947        9.1780637754       11.2323399967
  H         9.5203021040       12.7487816023        9.1462665685
  H         7.9550975237       11.9919081907        8.7755404013
  H         8.3511672520       12.5623151718       10.4393110910
  H         8.3094129573        5.1272974692        7.6584398327
  H         8.1460309739        6.9878477059        7.3898945038
  H        12.0475463764        8.9635211358       12.0407707991
  H        11.9764875632       10.9902393258        9.3426293115
  C        14.6283522315       10.2685894934        5.5331042926
  H        20.0316684372       10.4734000447        8.6733444693
  H        10.9362091020        5.5715210512        9.6789335150
  H        15.3073391376        9.8128361788        4.7889868507
  H        13.6638598581       10.0853083414        5.1126286509
  H        14.8252389492       11.3961718794        5.6197942017
  H        10.0007473059       10.8120771935       10.6981738698
      57
 i =      101, time =       50.500, E =      -288.0018026606
  C        17.3887002135       10.4135653825        6.6005758594
  C        16.3819901792        9.7569336717        7.3012469371
  C        16.7666760752        9.3257632857        8.6123429448
  C        18.1645593323        9.4703978441        9.0405401292
  C        19.0517882609       10.2205660697        8.2951682294
  C        18.6876867361       10.6466447784        7.0427545583
  C        15.8060650110        8.8497702355        9.5464693044
  C        14.4105336055        9.0857755104        9.2539302598
  C        13.9666968229        9.8849319069        8.0246549260
  C        14.8854824579        9.5107128098        6.8438028479
  C        13.4992872363        8.6843683892       10.1931805949
  C        12.0051847809        8.9333963263       10.0860904277
  C        11.6728732887        9.9798699782        9.0278540085
  C        12.4570488280        9.7100517145        7.7170372758
  C        11.2728477535        7.5709005386        9.7644322159
  C        10.1372189409        7.5149293572        8.9301009502
  C         9.5636605619        8.7146997242        8.3295547669
  C        10.1714274922       10.0870175933        8.7414649473
  N         9.3313917536       10.7407051833        9.9103162573
  C         8.7653020331       12.0951186195        9.5225255389
  O        11.4747260361        9.3837971326       11.3284332167
  O        11.6403821738        6.4817068518       10.3080546141
  C         9.6596280440        6.1846069201        8.5167458644
  O        10.2239837145        5.1390581313        9.0239448059
  O         8.6658384528        8.7189653420        7.4538730806
  O        13.8246264512        8.1272492154       11.3688250636
  O        14.6419167237        8.1054149003        6.5658278479
  O        16.1365076476        8.2840117928       10.6883616116
  O        18.5564212786        8.9988367385       10.2100677126
  N         8.6169105865        6.1085411892        7.6872488359
  C         8.1631600314        9.9564214117       10.5255007484
  H        17.1629617034       10.8465112525        5.6385321566
  H        19.3481496108       11.2078153283        6.4278295437
  H        10.0163168731       10.6541899267        7.8649943677
  H        15.4818872044        7.6065657885        6.7287759422
  H        14.1137301992       10.9412387169        8.3012389856
  H        12.1305369896       10.4167604118        6.8905200411
  H        12.3212988742        8.6561853776        7.4312962859
  H        17.8003784990        8.6105302191       10.5962833919
  H        14.9079689046        8.1238007153       11.2738258872
  H         7.5020101200       10.6989639305       10.9872661719
  H         7.6341177595        9.5420733397        9.6838632956
  H         8.5286462826        9.1815030298       11.2338294994
  H         9.5211984523       12.7470820429        9.1487027729
  H         7.9605546789       11.9847339121        8.7782597292
  H         8.3649147747       12.5557678629       10.4434689026
  H         8.2978129771        5.1217238939        7.6464893234
  H         8.1518609729        6.9716347959        7.3991078995
  H        12.0394971736        8.9452240325       12.0414837796
  H        11.9753715134       10.9897466006        9.3377001037
  C        14.6307104965       10.2681356382        5.5341353479
  H        20.0318658522       10.4690541703        8.6824595730
  H        10.9276528994        5.5553869671        9.6786206265
  H        15.3102395378        9.8070058733        4.7820495483
  H        13.6609989926       10.0880692343        5.1009915463
  H        14.8348789455       11.4096540926        5.6283349715
  H         9.9991828948       10.8205847508       10.6909251951
      57
 i =      102, time =       51.000, E =      -288.0006316024
  C        17.3904713155       10.4143022810        6.6006283102
  C        16.3821228303        9.7537087153        7.2985830989
  C        16.7702382392        9.3250568598        8.6122709476
  C        18.1664856017        9.4710141629        9.0411025677
  C        19.0513670766       10.2200731634        8.2949938940
  C        18.6863157920       10.6460752179        7.0424326467
  C        15.8073097874        8.8526181468        9.5487934696
  C        14.4115214314        9.0878968522        9.2539065663
  C        13.9667633367        9.8852163188        8.0226965481
  C        14.8858384467        9.5091286017        6.8433805467
  C        13.4976170708        8.6839486837       10.1938386056
  C        12.0029865768        8.9335064053       10.0871291403
  C        11.6701378046        9.9798372005        9.0270342144
  C        12.4557972987        9.7095108247        7.7140168860
  C        11.2742241507        7.5735775106        9.7643550226
  C        10.1340041425        7.5124983123        8.9297683808
  C         9.5620438780        8.7158697240        8.3311497951
  C        10.1713009664       10.0845638893        8.7435240012
  N         9.3307460801       10.7418924361        9.9129947465
  C         8.7668856836       12.0950822297        9.5234897713
  O        11.4765387744        9.3814197387       11.3283375495
  O        11.6406331471        6.4817802355       10.3061268845
  C         9.6582089179        6.1858905130        8.5170459245
  O        10.2231120242        5.1389646963        9.0240611226
  O         8.6652571414        8.7196404882        7.4539842266
  O        13.8237685395        8.1304828436       11.3672774051
  O        14.6434376830        8.1045706923        6.5657638632
  O        16.1373758175        8.2874880381       10.6894473593
  O        18.5563391855        8.9964781726       10.2079148706
  N         8.6176677204        6.1075508133        7.6877817024
  C         8.1652889269        9.9543785160       10.5228437641
  H        17.1560477209       10.8547399254        5.6373750520
  H        19.3535204264       11.2135992817        6.4234048214
  H        10.0126323052       10.6469567949        7.8718634594
  H        15.4758262853        7.6106897655        6.7212596663
  H        14.1173933202       10.9510493538        8.3056744412
  H        12.1230087877       10.4279939049        6.8954649792
  H        12.3243549200        8.6522629283        7.4358602135
  H        17.8082960516        8.6055862919       10.6057497206
  H        14.9052675632        8.1272301656       11.2727066517
  H         7.4969845664       10.6927802545       10.9745407914
  H         7.6193539071        9.5511522590        9.6827965229
  H         8.5204071581        9.1860386389       11.2342236731
  H         9.5242449200       12.7463678329        9.1499712016
  H         7.9665630440       11.9770179450        8.7813824242
  H         8.3786665692       12.5489143702       10.4469124980
  H         8.2851554060        5.1183425123        7.6330717163
  H         8.1574577677        6.9559454695        7.4076592779
  H        12.0299025806        8.9281123224       12.0403932705
  H        11.9749131390       10.9890456656        9.3339947193
  C        14.6333061219       10.2679286431        5.5351569794
  H        20.0324220814       10.4641222184        8.6920807231
  H        10.9208001036        5.5394512798        9.6801379508
  H        15.3130222081        9.8024779179        4.7758187503
  H        13.6561918576       10.0908858095        5.0896985078
  H        14.8436147027       11.4186751264        5.6363251974
  H         9.9982540477       10.8297355647       10.6836776950
      57
 i =      103, time =       51.500, E =      -288.0002580326
  C        17.3919546473       10.4150701727        6.6003314068
  C        16.3822670213        9.7505334206        7.2961854330
  C        16.7740228553        9.3243552161        8.6121396553
  C        18.1679889513        9.4716425888        9.0415858495
  C        19.0511940668       10.2196254686        8.2947783059
  C        18.6848574284       10.6455024222        7.0422285504
  C        15.8084101600        8.8553447452        9.5511901189
  C        14.4123954210        9.0899801424        9.2538664411
  C        13.9668624067        9.8855622907        8.0208532124
  C        14.8863996063        9.5076661462        6.8429037420
  C        13.4959049829        8.6835625447       10.1946323791
  C        12.0007896758        8.9334729941       10.0880297459
  C        11.6674119349        9.9799272733        9.0261340833
  C        12.4546180859        9.7090061266        7.7110530727
  C        11.2755521241        7.5760666854        9.7643746623
  C        10.1307480882        7.5103469510        8.9291594384
  C         9.5605175458        8.7168385420        8.3327617078
  C        10.1710804445       10.0817419846        8.7457620808
  N         9.3300615236       10.7430786373        9.9155842680
  C         8.7683865439       12.0949733944        9.5245936857
  O        11.4783491520        9.3790353352       11.3284523770
  O        11.6410296757        6.4819919990       10.3042760036
  C         9.6567994027        6.1875440982        8.5174207538
  O        10.2220164322        5.1387085458        9.0240177560
  O         8.6646877114        8.7203435337        7.4541272082
  O        13.8229367262        8.1337425115       11.3656424272
  O        14.6450416478        8.1037104486        6.5657246265
  O        16.1381986421        8.2909755216       10.6903807621
  O        18.5567095108        8.9943048187       10.2057233648
  N         8.6185476287        6.1060177513        7.6884721064
  C         8.1674570917        9.9523789228       10.5201530281
  H        17.1488847438       10.8624059815        5.6357140225
  H        19.3596632856       11.2198854131        6.4184532710
  H        10.0081361524       10.6431160463        7.8759804782
  H        15.4689364780        7.6151802204        6.7136375875
  H        14.1213510529       10.9602606917        8.3090841775
  H        12.1164682452       10.4367231280        6.9022697193
  H        12.3268448845        8.6490752470        7.4392782944
  H        17.8105056282        8.5971640743       10.6190151379
  H        14.9027818815        8.1299180074       11.2725745231
  H         7.4924743566       10.6864274046       10.9629907165
  H         7.6042202582        9.5587554151        9.6811587213
  H         8.5121401108        9.1912577538       11.2336988006
  H         9.5293397824       12.7465994946        9.1500395009
  H         7.9727743690       11.9689954473        8.7847170444
  H         8.3919435899       12.5420957216       10.4498168172
  H         8.2720670879        5.1177955289        7.6186158204
  H         8.1619346964        6.9423854387        7.4149071185
  H        12.0189810867        8.9124722565       12.0375551076
  H        11.9751111487       10.9882125512        9.3315871015
  C        14.6360626904       10.2679843373        5.5360974423
  H        20.0331014597       10.4586917155        8.7018346233
  H        10.9158986190        5.5242514896        9.6835034769
  H        15.3154221805        9.7995352212        4.7707250441
  H        13.6503322705       10.0938930006        5.0793536960
  H        14.8511956994       11.4225978555        5.6435210512
  H         9.9983000811       10.8393258879       10.6770863907
      57
 i =      104, time =       52.000, E =      -288.0006239820
  C        17.3931479543       10.4158961410        6.5996406515
  C        16.3824493613        9.7473272767        7.2940054428
  C        16.7780990182        9.3236373541        8.6119377509
  C        18.1690897860        9.4722862283        9.0420025467
  C        19.0512908887       10.2192147851        8.2945301331
  C        18.6833494215       10.6449607827        7.0420966437
  C        15.8094040608        8.8580325118        9.5536996181
  C        14.4131630483        9.0920758916        9.2538223194
  C        13.9670037214        9.8860295494        8.0190965053
  C        14.8871798030        9.5062856750        6.8423545283
  C        13.4941197258        8.6832214233       10.1955440023
  C        11.9985485936        8.9332984915       10.0888015104
  C        11.6646393847        9.9801294663        9.0251377268
  C        12.4534776995        9.7085335822        7.7080881742
  C        11.2768401385        7.5783911798        9.7644807478
  C        10.1273895922        7.5084464248        8.9282750476
  C         9.5590249193        8.7176113972        8.3344311578
  C        10.1707516628       10.0784853466        8.7482435267
  N         9.3293093340       10.7442784987        9.9181145807
  C         8.7698932586       12.0947845545        9.5258515539
  O        11.4801948144        9.3765892575       11.3287776345
  O        11.6415837929        6.4823605823       10.3024557337
  C         9.6553801126        6.1895764903        8.5178921283
  O        10.2206532108        5.1382745986        9.0238085380
  O         8.6641194105        8.7210966444        7.4543106013
  O        13.8221098353        8.1371103115       11.3638878863
  O        14.6467051594        8.1028471896        6.5656979890
  O        16.1390004641        8.2945713136       10.6912023400
  O        18.5575049860        8.9922296592       10.2034770855
  N         8.6195876352        6.1037987443        7.6893448005
  C         8.1696787782        9.9503940742       10.5173111054
  H        17.1414758619       10.8695245391        5.6339144950
  H        19.3661382714       11.2263385204        6.4133933043
  H        10.0027023764       10.6426479714        7.8773302928
  H        15.4620943826        7.6195351980        6.7059016885
  H        14.1255809338       10.9684683810        8.3113342344
  H        12.1108064093       10.4430268359        6.9109984362
  H        12.3287885296        8.6466201580        7.4415348738
  H        17.8078845535        8.5855995914       10.6357566240
  H        14.9005000093        8.1319403361       11.2734357729
  H         7.4883156000       10.6799757820       10.9525226284
  H         7.5887305813        9.5650895319        9.6790726672
  H         8.5038258252        9.1969005322       11.2324842603
  H         9.5364033045       12.7476018749        9.1489770149
  H         7.9790877806       11.9605637315        8.7881906908
  H         8.4048399371       12.5353779431       10.4525194391
  H         8.2585786454        5.1204248134        7.6029596240
  H         8.1647027004        6.9318336950        7.4205983546
  H        12.0066019331        8.8978145065       12.0330796227
  H        11.9759500295       10.9872686880        9.3304163818
  C        14.6390090429       10.2683014465        5.5369305001
  H        20.0337071705       10.4526312960        8.7117595773
  H        10.9128642781        5.5096270705        9.6887707942
  H        15.3173386623        9.7982544812        4.7668850472
  H        13.6440872038       10.0973312498        5.0701100023
  H        14.8577552093       11.4212918036        5.6500236336
  H         9.9995887339       10.8495444255       10.6714447760
      57
 i =      105, time =       52.500, E =      -288.0014137752
  C        17.3939972132       10.4167772254        6.5985288002
  C        16.3826914327        9.7441258940        7.2920772851
  C        16.7823936819        9.3229060445        8.6116613977
  C        18.1697608034        9.4729248306        9.0423526569
  C        19.0516799214       10.2188476125        8.2942645541
  C        18.6818800635       10.6445040511        7.0419998002
  C        15.8102909233        8.8606686027        9.5562698322
  C        14.4138011172        9.0941595902        9.2537887473
  C        13.9671931639        9.8866548358        8.0174603758
  C        14.8881721153        9.5049985382        6.8417333561
  C        13.4922923852        8.6829513260       10.1965248416
  C        11.9962965911        8.9329864645       10.0894220089
  C        11.6618631414        9.9804298325        9.0240640397
  C        12.4523892329        9.7080998950        7.7051802779
  C        11.2780465104        7.5804897344        9.7646591005
  C        10.1239875748        7.5068449324        8.9271408428
  C         9.5575649848        8.7181614373        8.3361398274
  C        10.1703025277       10.0748532136        8.7509197107
  N         9.3284933598       10.7454642734        9.9205322525
  C         8.7714516705       12.0945217011        9.5272299018
  O        11.4820428942        9.3741187808       11.3292991665
  O        11.6422936895        6.4828937531       10.3006876440
  C         9.6539830500        6.1919266336        8.5184691663
  O        10.2190266096        5.1376637828        9.0234361129
  O         8.6635607959        8.7218959929        7.4545372302
  O        13.8212983421        8.1405485712       11.3620425209
  O        14.6483419957        8.1020277978        6.5656735050
  O        16.1397772150        8.2982450796       10.6919215626
  O        18.5586451819        8.9902220903       10.2012625064
  N         8.6207807864        6.1008528815        7.6903885978
  C         8.1718849353        9.9484692274       10.5142917890
  H        17.1340781486       10.8758531958        5.6323569573
  H        19.3723012022       11.2324123894        6.4087985256
  H         9.9964425297       10.6453988866        7.8761251443
  H        15.4564979312        7.6230493759        6.6983153502
  H        14.1299279492       10.9750551213        8.3122082271
  H        12.1060966957       10.4468012834        6.9213442254
  H        12.3301226406        8.6449840508        7.4425075869
  H        17.8018276695        8.5719019303       10.6547492757
  H        14.8984638868        8.1332879986       11.2752857331
  H         7.4845123958       10.6737074940       10.9434323924
  H         7.5734879405        9.5701267200        9.6767771476
  H         8.4957602334        9.2024749766       11.2308787527
  H         9.5450214713       12.7490774745        9.1469262030
  H         7.9851777346       11.9519124956        8.7916023946
  H         8.4169817980       12.5290784919       10.4552647511
  H         8.2451411803        5.1263291196        7.5864715844
  H         8.1652352656        6.9253174857        7.4243560223
  H        11.9931238944        8.8841130951       12.0273333710
  H        11.9773893893       10.9862419070        9.3304884074
  C        14.6420690617       10.2688622564        5.5376037449
  H        20.0340455756       10.4460168489        8.7215470677
  H        10.9116621579        5.4959137857        9.6957563599
  H        15.3186487101        9.7987503741        4.7645075073
  H        13.6382847029       10.1013030833        5.0624623996
  H        14.8632019755       11.4147576204        5.6557053464
  H        10.0022784056       10.8602133439       10.6671616987
      57
 i =      106, time =       53.000, E =      -288.0023174387
  C        17.3944616728       10.4177110654        6.5969781526
  C        16.3830150329        9.7409494499        7.2904172578
  C        16.7868486855        9.3221591489        8.6113088047
  C        18.1699919167        9.4735421748        9.0426419431
  C        19.0523739428       10.2185258262        8.2939938065
  C        18.6805224060       10.6441773568        7.0419046084
  C        15.8110776466        8.8632568645        9.5588573350
  C        14.4142927222        9.0962182520        9.2537800176
  C        13.9674362554        9.8874639806        8.0159634508
  C        14.8893713715        9.5038063978        6.8410396839
  C        13.4904453203        8.6827758606       10.1975293252
  C        11.9940547189        8.9325411263       10.0898756248
  C        11.6591125044        9.9808147008        9.0229295349
  C        12.4513634369        9.7077013874        7.7023795061
  C        11.2791357848        7.5823205582        9.7648929260
  C        10.1205853891        7.5055764033        8.9257821916
  C         9.5561294941        8.7184708872        8.3378773869
  C        10.1697151447       10.0709126525        8.7537254421
  N         9.3276245770       10.7466158604        9.9228111622
  C         8.7731200808       12.0941980506        9.5286954462
  O        11.4838661267        9.3716543736       11.3299937642
  O        11.6431592414        6.4835965047       10.2989840018
  C         9.6526316451        6.1945324915        8.5191620850
  O        10.2171452953        5.1368826988        9.0229114960
  O         8.6630158346        8.7227406452        7.4548095985
  O        13.8205096416        8.1440339542       11.3601291036
  O        14.6498795853        8.1012910329        6.5656425490
  O        16.1405304036        8.3019825635       10.6925552677
  O        18.5600352012        8.9882309213       10.1991644784
  N         8.6221049640        6.0971957082        7.6915812054
  C         8.1740155489        9.9466397395       10.5110557292
  H        17.1268955209       10.8812270067        5.6313389644
  H        19.3776084902       11.2376538060        6.4051459710
  H         9.9895180636       10.6509399449        7.8729326946
  H        15.4532154278        7.6250999450        6.6910676051
  H        14.1342718905       10.9796003094        8.3115623345
  H        12.1023181697       10.4481365058        6.9329109527
  H        12.3308074194        8.6442035570        7.4421156880
  H        17.7939433226        8.5571970867       10.6746323139
  H        14.8966690103        8.1339815161       11.2780958142
  H         7.4810583235       10.6678383111       10.9359125830
  H         7.5590274247        9.5739094636        9.6745241857
  H         8.4881955622        9.2075071724       11.2292012448
  H         9.5546962373       12.7506544249        9.1440885243
  H         7.9907720131       11.9431934429        8.7947789328
  H         8.4280930484       12.5234660743       10.4582940768
  H         8.2320699739        5.1353208177        7.5694451262
  H         8.1633793158        6.9232403060        7.4260491547
  H        11.9789283514        8.8711575910       12.0208039935
  H        11.9793697750       10.9851322704        9.3317711334
  C        14.6451793977       10.2696348151        5.5380810259
  H        20.0339722246       10.4389115905        8.7309565359
  H        10.9120992708        5.4833149563        9.7041717222
  H        15.3193141722        9.8010429370        4.7636702894
  H        13.6336134465       10.1058883176        5.0567849348
  H        14.8675406819       11.4033113934        5.6605143059
  H        10.0063800084       10.8711749399       10.6644448594
      57
 i =      107, time =       53.500, E =      -288.0030441371
  C        17.3945083019       10.4186877779        6.5949914409
  C        16.3834393078        9.7378303124        7.2890413074
  C        16.7913852834        9.3213962371        8.6108823125
  C        18.1697841860        9.4741212154        9.0428780320
  C        19.0533719779       10.2182497396        8.2937285453
  C        18.6793420318       10.6440179851        7.0417851507
  C        15.8117696537        8.8657936791        9.5614071157
  C        14.4146223224        9.0982325097        9.2538097546
  C        13.9677363205        9.8884655803        8.0146231002
  C        14.8907660937        9.5027132266        6.8402774043
  C        13.4886076691        8.6827182197       10.1985077567
  C        11.9918509552        8.9319696633       10.0901482948
  C        11.6564266474        9.9812686817        9.0217569174
  C        12.4504184222        9.7073279898        7.6997518653
  C        11.2800695428        7.5838431257        9.7651629188
  C        10.1172392478        7.5046743892        8.9242327926
  C         9.5547158261        8.7185263818        8.3396261658
  C        10.1689716080       10.0667627960        8.7565661866
  N         9.3267289131       10.7477116048        9.9249325844
  C         8.7749475777       12.0938333963        9.5302071564
  O        11.4856284516        9.3692399953       11.3308272410
  O        11.6441761946        6.4844668176       10.2973627212
  C         9.6513520669        6.1973129472        8.5199766550
  O        10.2150354186        5.1359476082        9.0222564636
  O         8.6624886418        8.7236256580        7.4551281278
  O        13.8197546819        8.1475275930       11.3581803351
  O        14.6512578587        8.1006668766        6.5656002730
  O        16.1412595582        8.3057542678       10.6931198592
  O        18.5615773974        8.9862144024       10.1972715626
  N         8.6235105332        6.0929281284        7.6928800716
  C         8.1760043220        9.9449458331       10.5075836213
  H        17.1201308292       10.8855140850        5.6310638294
  H        19.3816052508       11.2416843518        6.4028200452
  H         9.9821734583       10.6586238653        7.8685661154
  H        15.4530295617        7.6252374703        6.6843094028
  H        14.1384941564       10.9818345256        8.3093202388
  H        12.0993989808       10.4472747464        6.9451446640
  H        12.3308143855        8.6442805490        7.4403103270
  H        17.7857584792        8.5426377402       10.6939782878
  H        14.8950902255        8.1340568183       11.2817990369
  H         7.4779787726       10.6625578224       10.9301258418
  H         7.5459071233        9.5764888860        9.6725600015
  H         8.4813899867        9.2115412832       11.2277615843
  H         9.5648355499       12.7519265005        9.1407118873
  H         7.9956228222       11.9345935650        8.7975662916
  H         8.4379052361       12.5187949132       10.4617850206
  H         8.2196403253        5.1468922163        7.5522203573
  H         8.1593967436        6.9253620368        7.4257795730
  H        11.9645065202        8.8586920368       12.0141071117
  H        11.9818037813       10.9839229852        9.3341990411
  C        14.6482663711       10.2705684837        5.5383383362
  H        20.0334042263       10.4314226793        8.7397433876
  H        10.9138578589        5.4720260818        9.7135817788
  H        15.3193718840        9.8050571271        4.7643410599
  H        13.6306286061       10.1111067827        5.0533778071
  H        14.8708250157       11.3876334773        5.6644274805
  H        10.0117221419       10.8821963384       10.6633234670
      57
 i =      108, time =       54.000, E =      -288.0033061253
  C        17.3941176467       10.4196949014        6.5925855083
  C        16.3839814578        9.7347948497        7.2879551404
  C        16.7959308853        9.3206148818        8.6103862246
  C        18.1691526080        9.4746485777        9.0430707740
  C        19.0546614808       10.2180158193        8.2934761015
  C        18.6783855892       10.6440510072        7.0416241086
  C        15.8123745736        8.8682815278        9.5638692743
  C        14.4147792492        9.1001883473        9.2538902857
  C        13.9680953289        9.8896545340        8.0134464547
  C        14.8923449629        9.5017184506        6.8394512020
  C        13.4868042569        8.6827991154       10.1994135664
  C        11.9897073895        8.9312794811       10.0902306967
  C        11.6538382474        9.9817768524        9.0205684096
  C        12.4495732397        9.7069615716        7.6973611849
  C        11.2808136739        7.5850312503        9.7654481998
  C        10.1139982329        7.5041627792        8.9225268386
  C         9.5533197692        8.7183215187        8.3413716859
  C        10.1680534272       10.0625054381        8.7593453945
  N         9.3258416201       10.7487355051        9.9268971912
  C         8.7769757786       12.0934494125        9.5317280449
  O        11.4872979194        9.3669169529       11.3317616137
  O        11.6453405729        6.4854990455       10.2958378560
  C         9.6501636785        6.2001855208        8.5209162278
  O        10.2127291025        5.1348789500        9.0214994245
  O         8.6619805041        8.7245466678        7.4554923593
  O        13.8190430442        8.1509949053       11.3562275272
  O        14.6524493426        8.1001656043        6.5655465166
  O        16.1419659651        8.3095343845       10.6936340040
  O        18.5631902296        8.9841368397       10.1956543507
  N         8.6249330448        6.0882083943        7.6942330497
  C         8.1777948420        9.9434193815       10.5038652000
  H        17.1139345687       10.8886567991        5.6316177235
  H        19.3839841209       11.2442540999        6.4020675315
  H         9.9746725684       10.6676985893        7.8639358836
  H        15.4562366261        7.6233065178        6.6780931844
  H        14.1425061417       10.9816801579        8.3054766550
  H        12.0971975157       10.4446113961        6.9574204947
  H        12.3301328898        8.6451777130        7.4370775605
  H        17.7784917134        8.5291921221       10.7115590441
  H        14.8936770708        8.1335695934       11.2863037523
  H         7.4753159716       10.6579850354       10.9261534504
  H         7.5345904937        9.5779376143        9.6710825444
  H         8.4755427956        9.2142205362       11.2268035676
  H         9.5748637196       12.7525096523        9.1370494609
  H         7.9995613525       11.9262855131        8.7998676280
  H         8.4462368644       12.5152524979       10.4658343425
  H         8.2080000031        5.1602961320        7.5350676594
  H         8.1539100866        6.9308537573        7.4238658629
  H        11.9503372515        8.8463764002       12.0078874123
  H        11.9845889575       10.9825762931        9.3376797487
  C        14.6512652732       10.2715970851        5.5383678034
  H        20.0323290752       10.4236611227        8.7477226329
  H        10.9165262138        5.4621625956        9.7234792074
  H        15.3189388173        9.8106334633        4.7663693975
  H        13.6296942916       10.1169420509        5.0524156906
  H        14.8731886945       11.3687232950        5.6674852375
  H        10.0179791476       10.8930310819       10.6636379864
      57
 i =      109, time =       54.500, E =      -288.0028150577
  C        17.3932730057       10.4207342485        6.5897469001
  C        16.3846664467        9.7318150927        7.2871409252
  C        16.8004945451        9.3197982070        8.6098172620
  C        18.1681095427        9.4751230106        9.0432334999
  C        19.0562431498       10.2178134162        8.2932365024
  C        18.6776664502       10.6442914479        7.0414100864
  C        15.8129104284        8.8707669271        9.5662408439
  C        14.4147582380        9.1021083540        9.2540337442
  C        13.9685201883        9.8910339281        8.0124136420
  C        14.8941250202        9.5008023616        6.8385522314
  C        13.4850265878        8.6830392693       10.2002184736
  C        11.9876059407        8.9304655806       10.0901174749
  C        11.6513322967        9.9823337165        9.0193654996
  C        12.4488348468        9.7065716777        7.6952310348
  C        11.2813494530        7.5858868685        9.7657327892
  C        10.1108518527        7.5040519817        8.9206681887
  C         9.5519135045        8.7178501662        8.3431310310
  C        10.1669267388       10.0581671100        8.7620194601
  N         9.3249898586       10.7496929568        9.9287515130
  C         8.7792691261       12.0930607658        9.5332528845
  O        11.4888753753        9.3646842105       11.3327763363
  O        11.6466693588        6.4867034817       10.2943955839
  C         9.6490602317        6.2031168951        8.5219978585
  O        10.2102216266        5.1336802769        9.0206591420
  O         8.6614818572        8.7255152940        7.4559074173
  O        13.8183713692        8.1544618110       11.3542684364
  O        14.6534807494        8.0997685606        6.5654847115
  O        16.1426631342        8.3133669416       10.6941246004
  O        18.5648387989        8.9819369477       10.1943389139
  N         8.6263261752        6.0831492647        7.6956076299
  C         8.1793700292        9.9420586949       10.4998407381
  H        17.1083055785       10.8907106385        5.6329843018
  H        19.3846140230       11.2452730252        6.4029981186
  H         9.9671480518       10.6775591821        7.8598468203
  H        15.4626702911        7.6194299989        6.6722803526
  H        14.1463137128       10.9792174240        8.3000128251
  H        12.0954858620       10.4406039224        6.9692730020
  H        12.3287497792        8.6468460378        7.4323667746
  H        17.7728994348        8.5173901483       10.7266793374
  H        14.8923438717        8.1325783712       11.2915774099
  H         7.4730925567       10.6541007925       10.9239549653
  H         7.5252639138        9.5783495015        9.6702024759
  H         8.4706975584        9.2153535042       11.2264554452
  H         9.5844318204       12.7520799540        9.1332735548
  H         8.0025615952       11.9182958928        8.8016852747
  H         8.4531165361       12.5129051796       10.4705102857
  H         8.1969892753        5.1748434956        7.5178960831
  H         8.1476635800        6.9386430856        7.4207171643
  H        11.9366076629        8.8336414402       12.0026450246
  H        11.9876623784       10.9810172474        9.3421688197
  C        14.6541688692       10.2726563676        5.5381746422
  H        20.0307830304       10.4156099984        8.7548929280
  H        10.9197013093        5.4536342106        9.7334962225
  H        15.3181935314        9.8176460605        4.7695447477
  H        13.6309848071       10.1234464329        5.0539599554
  H        14.8748735301       11.3475429120        5.6698339040
  H        10.0248238819       10.9035989296       10.6651063546
      57
 i =      110, time =       55.000, E =      -288.0014046263
  C        17.3919722139       10.4217882839        6.5865108657
  C        16.3855092483        9.7289108453        7.2865949224
  C        16.8050150240        9.3189412594        8.6091803727
  C        18.1666840490        9.4755375073        9.0433761746
  C        19.0580890300       10.2176328112        8.2930110640
  C        18.6771975249       10.6447440027        7.0411426271
  C        15.8133844270        8.8732564172        9.5684834454
  C        14.4145532068        9.1039859865        9.2542494316
  C        13.9690106915        9.8925760613        8.0115180135
  C        14.8960995049        9.4999605465        6.8375855483
  C        13.4832933674        8.6834570917       10.2008823525
  C        11.9855608902        8.9295331788       10.0898035606
  C        11.6489330547        9.9829259766        9.0181685570
  C        12.4482259171        9.7061297425        7.6934238020
  C        11.2816479259        7.5863988981        9.7659961694
  C        10.1078390354        7.5043564764        8.9186870118
  C         9.5504916793        8.7171122598        8.3448935463
  C        10.1655741134       10.0538376345        8.7645100049
  N         9.3242192889       10.7505756004        9.9305175042
  C         8.7818455138       12.0926866250        9.5347585180
  O        11.4903404360        9.3625732804       11.3338417725
  O        11.6481619324        6.4880724553       10.2930455942
  C         9.6480489932        6.2060287822        8.5232204202
  O        10.2075457864        5.1323724056        9.0197675825
  O         8.6609898540        8.7265283702        7.4563724262
  O        13.8177470955        8.1578985464       11.3523325669
  O        14.6543888593        8.0994473489        6.5654224003
  O        16.1433527077        8.3172369898       10.6946090855
  O        18.5664781734        8.9795960027       10.1933627431
  N         8.6276235337        6.0779540342        7.6969519771
  C         8.1806925762        9.9408786687       10.4955274309
  H        17.1032996944       10.8917334166        5.6350323227
  H        19.3834532013       11.2447179753        6.4056180930
  H         9.9598363567       10.6874967571        7.8570851437
  H        15.4716629112        7.6140320489        6.6667717581
  H        14.1498825091       10.9746771965        8.2930169280
  H        12.0940378519       10.4358287242        6.9800099154
  H        12.3266695406        8.6492011759        7.4261934804
  H        17.7695838326        8.5077967336       10.7385763299
  H        14.8910185609        8.1311579218       11.2975001959
  H         7.4713997181       10.6509077376       10.9235118220
  H         7.5182159690        9.5777832038        9.6699850093
  H         8.4669369429        9.2148386184       11.2267410742
  H         9.5931052906       12.7503688406        9.1295860029
  H         8.0046077763       11.9107863569        8.8030453775
  H         8.4584978032       12.5118183405       10.4757128353
  H         8.1865473084        5.1895202723        7.5008280595
  H         8.1415691069        6.9474581078        7.4168180862
  H        11.9236452289        8.8201557640       11.9988761036
  H        11.9909107919       10.9791832331        9.3475587606
  C        14.6569264471       10.2736489393        5.5377741065
  H        20.0288823577       10.4073822202        8.7611650044
  H        10.9229399948        5.4464924961        9.7431091570
  H        15.3173835342        9.8258275907        4.7735408388
  H        13.6345267506       10.1305503876        5.0580023974
  H        14.8761495973       11.3256356235        5.6716248822
  H        10.0317656685       10.9136287485       10.6673691557
      57
 i =      111, time =       55.500, E =      -287.9992232991
  C        17.3902177708       10.4228411925        6.5829094920
  C        16.3865265795        9.7260873727        7.2863068540
  C        16.8094545684        9.3180348818        8.6084780304
  C        18.1649061962        9.4758901288        9.0435083432
  C        19.0601709521       10.2174605772        8.2927976736
  C        18.6769723734       10.6454046001        7.0408284910
  C        15.8138048661        8.8757670448        9.5705748234
  C        14.4141600099        9.1058258675        9.2545454691
  C        13.9695670331        9.8942476954        8.0107429649
  C        14.8982712361        9.4991833235        6.8365527121
  C        13.4816135536        8.6840711131       10.2013712712
  C        11.9835747207        8.9284827512       10.0892850368
  C        11.6466510659        9.9835427605        9.0169919749
  C        12.4477664012        9.7056045685        7.6919893786
  C        11.2816847597        7.5865660636        9.7662196221
  C        10.1049825310        7.5050854290        8.9166033852
  C         9.5490416254        8.7161085437        8.3466572114
  C        10.1639757975       10.0495794022        8.7667644495
  N         9.3235722776       10.7513813681        9.9322287601
  C         8.7847184274       12.0923415558        9.5362358691
  O        11.4916875956        9.3605969355       11.3349433041
  O        11.6498247955        6.4896028826       10.2917898854
  C         9.6471275170        6.2088584453        8.5245837986
  O        10.2047212423        5.1309700763        9.0188529406
  O         8.6604981564        8.7275871436        7.4568883601
  O        13.8171733916        8.1612915105       11.3504412415
  O        14.6552362544        8.0991591429        6.5653685201
  O        16.1440387673        8.3211496156       10.6951048164
  O        18.5680840001        8.9770928755       10.1927442140
  N         8.6287735337        6.0727978729        7.6982268759
  C         8.1817418638        9.9398793708       10.4909425935
  H        17.0989039810       10.8918435079        5.6375348686
  H        19.3805919091       11.2426798431        6.4098222288
  H         9.9529109228       10.6969237011        7.8562804463
  H        15.4822557339        7.6077110069        6.6614081802
  H        14.1532207094       10.9684263532        8.2845956990
  H        12.0926050820       10.4308783076        6.9890024062
  H        12.3238971097        8.6521496566        7.4185662895
  H        17.7689063361        8.5007623830       10.7467609116
  H        14.8896244504        8.1293863024       11.3039614455
  H         7.4703401878       10.6483443380       10.9247572888
  H         7.5136080115        9.5762846555        9.6704166298
  H         8.4642663888        9.2127196407       11.2275523193
  H         9.6005866032       12.7471825309        9.1261333383
  H         8.0057684769       11.9038838938        8.8040408684
  H         8.4624206988       12.5119901602       10.4812635930
  H         8.1765044136        5.2033540061        7.4838556465
  H         8.1364731106        6.9561276014        7.4126220737
  H        11.9115874440        8.8056330756       11.9968769513
  H        11.9942325567       10.9770024056        9.3537576085
  C        14.6595065243       10.2744681858        5.5371901773
  H        20.0267941789       10.3990575556        8.7665205219
  H        10.9258392894        5.4407357973        9.7518660095
  H        15.3168062526        9.8348997202        4.7779732781
  H        13.6401867732       10.1381876059        5.0644565164
  H        14.8773554803       11.3046868887        5.6730738092
  H        10.0383288044       10.9228910771       10.6700507229
      57
 i =      112, time =       56.000, E =      -287.9968386442
  C        17.3880529364       10.4238566063        6.5790471383
  C        16.3877150992        9.7233970985        7.2862675227
  C        16.8137027070        9.3170855558        8.6077249470
  C        18.1628434270        9.4761759474        9.0436359418
  C        19.0624176252       10.2172838656        8.2925959106
  C        18.6769714675       10.6462471173        7.0404879632
  C        15.8141712560        8.8782711050        9.5724635281
  C        14.4135842253        9.1076035920        9.2549223841
  C        13.9701778128        9.8959750136        8.0100800088
  C        14.9006060699        9.4984731883        6.8354739757
  C        13.4800229844        8.6848868968       10.2016472277
  C        11.9816817257        8.9273325043       10.0885696404
  C        11.6445329115        9.9841620680        9.0158693770
  C        12.4474815728        9.7049781816        7.6909929308
  C        11.2814394074        7.5863914001        9.7663817312
  C        10.1023504576        7.5062278696        8.9144724875
  C         9.5475755638        8.7148615984        8.3483896951
  C        10.1621443649       10.0455179999        8.7687081992
  N         9.3230986148       10.7520957928        9.9338892212
  C         8.7878360747       12.0920419507        9.5376577453
  O        11.4928981345        9.3587894349       11.3360607093
  O        11.6516358107        6.4912641861       10.2906504808
  C         9.6463039789        6.2114985354        8.5260607584
  O        10.2018142091        5.1295116432        9.0179572797
  O         8.6600079657        8.7286743598        7.4574469960
  O        13.8166613514        8.1645707970       11.3486481184
  O        14.6560804113        8.0988606300        6.5653327941
  O        16.1447126514        8.3250446475       10.6956178258
  O        18.5696148536        8.9744565018       10.1924991168
  N         8.6297167821        6.0679214296        7.6993798985
  C         8.1824907654        9.9390691944       10.4862011316
  H        17.0951372231       10.8912063712        5.6401314583
  H        19.3763048467       11.2393990331        6.4153125358
  H         9.9466253294       10.7051924763        7.8579040948
  H        15.4931691740        7.6012556598        6.6561185849
  H        14.1563058800       10.9610856289        8.2750468267
  H        12.0909788074       10.4264033139        6.9955438068
  H        12.3204953984        8.6555333122        7.4096474534
  H        17.7710673285        8.4966060847       10.7508086058
  H        14.8881136245        8.1273795369       11.3107256567
  H         7.4700445523       10.6463520252       10.9275624421
  H         7.5115789890        9.5739135367        9.6713972229
  H         8.4626830558        9.2092127526       11.2286439497
  H         9.6065616235       12.7424738617        9.1230753251
  H         8.0061575781       11.8978299320        8.8047982547
  H         8.4649129191       12.5133595727       10.4868047571
  H         8.1668509267        5.2152285011        7.4672295168
  H         8.1331818982        6.9635179514        7.4085939926
  H        11.9006266033        8.7902005407       11.9967414323
  H        11.9974703132       10.9744466712        9.3605606799
  C        14.6618435105       10.2749894970        5.5364663084
  H        20.0247682867       10.3908595772        8.7708875686
  H        10.9279948262        5.4364404542        9.7592168074
  H        15.3168028513        9.8443976224        4.7823289865
  H        13.6475566532       10.1461338812        5.0730288002
  H        14.8788456823       11.2868489156        5.6744132094
  H        10.0439568226       10.9310085062       10.6727507561
      57
 i =      113, time =       56.500, E =      -287.9950012397
  C        17.3854824896       10.4248222388        6.5749441419
  C        16.3890957530        9.7208229900        7.2864601910
  C        16.8177604479        9.3160772468        8.6069178233
  C        18.1605214309        9.4764007201        9.0437666306
  C        19.0648058350       10.2170838696        8.2923987826
  C        18.6771565583       10.6472538923        7.0401407302
  C        15.8144911775        8.8808003716        9.5741548979
  C        14.4128224421        9.1093420494        9.2553860540
  C        13.9708439817        9.8977161418        8.0094987822
  C        14.9031255527        9.4978133592        6.8343444100
  C        13.4785149711        8.6859246721       10.2016870953
  C        11.9798660465        8.9260732303       10.0876525710
  C        11.6425674160        9.9847764264        9.0148044984
  C        12.4473819242        9.7042279811        7.6904545724
  C        11.2808935980        7.5858845858        9.7664677505
  C        10.0999390660        7.5077872223        8.9122963339
  C         9.5460697950        8.7133707756        8.3501015353
  C        10.1600555372       10.0416648068        8.7703359518
  N         9.3228272115       10.7527237506        9.9355411649
  C         8.7912061866       12.0917911602        9.5390394358
  O        11.4939941612        9.3571244777       11.3372151010
  O        11.6536154355        6.4930642310       10.2896179111
  C         9.6455601382        6.2139162397        8.5276553829
  O        10.1988168714        5.1279985883        9.0170972054
  O         8.6595078310        8.7297989279        7.4580533041
  O        13.8162064350        8.1677524842       11.3469598149
  O        14.6569978158        8.0985028975        6.5653224602
  O        16.1453815347        8.3289608211       10.6961630508
  O        18.5710771588        8.9716586655       10.1926205126
  N         8.6304305897        6.0634045192        7.7003972177
  C         8.1829459869        9.9384272092       10.4813184810
  H        17.0918798530       10.8900177860        5.6424581064
  H        19.3709055173       11.2351575855        6.4217983758
  H         9.9410258284       10.7119924464        7.8622539556
  H        15.5034313020        7.5952692016        6.6507189714
  H        14.1592198918       10.9532307476        8.2644842757
  H        12.0889639791       10.4228354196        6.9992660146
  H        12.3164614617        8.6592669493        7.3994188226
  H        17.7761435419        8.4953668854       10.7506408385
  H        14.8864113554        8.1252116643       11.3177117301
  H         7.4706247944       10.6447858542       10.9318145896
  H         7.5120827161        9.5706685164        9.6727682477
  H         8.4620892956        9.2045714297       11.2296995802
  H         9.6110027871       12.7361945958        9.1204397119
  H         8.0059569904       11.8926961087        8.8055000491
  H         8.4661260290       12.5158394211       10.4920607990
  H         8.1573827069        5.2245621823        7.4507804701
  H         8.1322213459        6.9689403519        7.4050102071
  H        11.8905256522        8.7738071208       11.9982888061
  H        12.0005541209       10.9714433744        9.3679213206
  C        14.6639484989       10.2751182042        5.5356382587
  H        20.0230328535       10.3828042887        8.7743461026
  H        10.9291345575        5.4335377043        9.7648874703
  H        15.3177115275        9.8540800997        4.7861860081
  H        13.6562156930       10.1543347835        5.0835196246
  H        14.8809957843       11.2736625406        5.6759202228
  H        10.0483172486       10.9378444527       10.6751954242
      57
 i =      114, time =       57.000, E =      -287.9944220082
  C        17.3825499929       10.4257105269        6.5706816328
  C        16.3906697337        9.7183862622        7.2868663269
  C        16.8215705848        9.3150080823        8.6060641497
  C        18.1579998186        9.4765684383        9.0439045203
  C        19.0672769063       10.2168432080        8.2922015697
  C        18.6774758313       10.6483865126        7.0398179597
  C        15.8147650046        8.8833474738        9.5756338353
  C        14.4118820688        9.1110406762        9.2559340748
  C        13.9715559983        9.8993966112        8.0089760251
  C        14.9058178196        9.4971967420        6.8331755752
  C        13.4771041249        8.6871902512       10.2014688837
  C        11.9781374930        8.9247119518       10.0865413438
  C        11.6407712597        9.9853683663        9.0138158192
  C        12.4474744274        9.7033541073        7.6903909412
  C        11.2800370218        7.5850631595        9.7664623880
  C        10.0977795676        7.5097422622        8.9101067946
  C         9.5445214925        8.7116576701        8.3517771935
  C        10.1577168098       10.0380790916        8.7716299013
  N         9.3227853719       10.7532592441        9.9371974243
  C         8.7947796580       12.0915916202        9.5403810878
  O        11.4949868226        9.3555897224       11.3384232268
  O        11.6557576970        6.4949864459       10.2886979129
  C         9.6448859330        6.2160473740        8.5293474484
  O        10.1957598053        5.1264514837        9.0162989295
  O         8.6589932677        8.7309537035        7.4587043162
  O        13.8158094939        8.1708088551       11.3454065163
  O        14.6580434180        8.0980475669        6.5653434016
  O        16.1460419213        8.3328828802       10.6967441206
  O        18.5724636918        8.9687150065       10.1930947830
  N         8.6308850831        6.0593557079        7.7012542214
  C         8.1831131656        9.9379402930       10.4763901565
  H        17.0890407344       10.8885027206        5.6440747737
  H        19.3648797826       11.2303780365        6.4288125424
  H         9.9362067927       10.7170114220        7.8694321830
  H        15.5120728258        7.5903493562        6.6451320132
  H        14.1620202482       10.9456330814        8.2531854266
  H        12.0864711472       10.4205090023        6.9998988699
  H        12.3118501458        8.6632206215        7.3880127317
  H        17.7840549396        8.4970145003       10.7462979966
  H        14.8844771703        8.1229879245       11.3247360287
  H         7.4721876869       10.6435119637       10.9373381134
  H         7.5150114175        9.5665662715        9.6742882051
  H         8.4623865757        9.1991648303       11.2303300707
  H         9.6139119719       12.7284551124        9.1182463372
  H         8.0053718317       11.8886301250        8.8063344215
  H         8.4662049119       12.5192940657       10.4966507831
  H         8.1481413363        5.2308948541        7.4346097590
  H         8.1339836655        6.9718441298        7.4021124657
  H        11.8810978114        8.7568041699       12.0011318086
  H        12.0033763660       10.9679751278        9.3756958710
  C        14.6658205059       10.2747847183        5.5347598876
  H        20.0218562824       10.3750202528        8.7769320218
  H        10.9290251340        5.4319999783        9.7685744417
  H        15.3198448900        9.8635884343        4.7890780215
  H        13.6654748075       10.1626033209        5.0955258625
  H        14.8840887455       11.2665291870        5.6778203423
  H        10.0510929308       10.9431766863       10.6771566242
      57
 i =      115, time =       57.500, E =      -287.9954391530
  C        17.3792934822       10.4264991582        6.5663238170
  C        16.3924417103        9.7160958901        7.2874660462
  C        16.8250974975        9.3138721858        8.6051676972
  C        18.1553313389        9.4766859517        9.0440531737
  C        19.0697823246       10.2165432256        8.2919986575
  C        18.6778673263       10.6496042951        7.0395541227
  C        15.8149928054        8.8859134451        9.5768995465
  C        14.4107694419        9.1127090154        9.2565631743
  C        13.9723062279        9.9009462025        8.0084848542
  C        14.9086824571        9.4966127453        6.8319748218
  C        13.4757964159        8.6886911885       10.2009764964
  C        11.9764961656        8.9232497319       10.0852410863
  C        11.6391493536        9.9859219886        9.0129153485
  C        12.4477561406        9.7023694785        7.6907953898
  C        11.2788614583        7.5839474436        9.7663529724
  C        10.0958892188        7.5120701047        8.9079250063
  C         9.5429205576        8.7097416074        8.3534074257
  C        10.1551316789       10.0347916570        8.7725946136
  N         9.3229894929       10.7536979595        9.9388718652
  C         8.7985132282       12.0914389542        9.5416935165
  O        11.4958957934        9.3541560429       11.3397146812
  O        11.6580648519        6.4970220168       10.2878900825
  C         9.6442649807        6.2178464568        8.5311214447
  O        10.1926564475        5.1248825295        9.0155813198
  O         8.6584576652        8.7321362547        7.4594001608
  O        13.8154674618        8.1737302390       11.3440075253
  O        14.6592626523        8.0974635942        6.5653995578
  O        16.1466926440        8.3368157061       10.6973633908
  O        18.5737833743        8.9656342304       10.1938979639
  N         8.6310569913        6.0558200421        7.7019344778
  C         8.1830089801        9.9375910878       10.4714963533
  H        17.0865004308       10.8868822233        5.6445501270
  H        19.3587761815       11.2255370637        6.4358409754
  H         9.9321942757       10.7200885653        7.8793929663
  H        15.5184001354        7.5869256816        6.6392885539
  H        14.1647903792       10.9390691628        8.2413913221
  H        12.0835050907       10.4195402346        6.9974169865
  H        12.3067069891        8.6672947833        7.3755384050
  H        17.7946022422        8.5013745893       10.7380067798
  H        14.8822754400        8.1208037444       11.3316463135
  H         7.4748227077       10.6423814476       10.9439600200
  H         7.5201755828        9.5615939784        9.6756627464
  H         8.4634638969        9.1933671675       11.2301338688
  H         9.6154250081       12.7194253923        9.1164501660
  H         8.0046172966       11.8857396288        8.8074918950
  H         8.4653195029       12.5235832451       10.5002224282
  H         8.1392655104        5.2341360682        7.4188042530
  H         8.1386773290        6.9719355587        7.4000327033
  H        11.8720491132        8.7396036995       12.0047475857
  H        12.0058552069       10.9640332909        9.3837773142
  C        14.6674958650       10.2739713743        5.5338878124
  H        20.0214888307       10.3675899801        8.7787056370
  H        10.9275101081        5.4317616820        9.7700805507
  H        15.3234561802        9.8726540790        4.7906170318
  H        13.6745433859       10.1707792406        5.1086247169
  H        14.8882857172       11.2661355600        5.6802682949
  H        10.0520977446       10.9468526345       10.6785144193
      57
 i =      116, time =       58.000, E =      -287.9978315409
  C        17.3758167358       10.4271548533        6.5620124664
  C        16.3943795920        9.7140011702        7.2882254713
  C        16.8282463228        9.3126856150        8.6042491861
  C        18.1526209569        9.4767598176        9.0442119819
  C        19.0722295857       10.2161716417        8.2917891274
  C        18.6782551229       10.6508401341        7.0393898493
  C        15.8151692369        8.8884492617        9.5779354536
  C        14.4095150701        9.1143282367        9.2572550737
  C        13.9730730131        9.9022699114        8.0080082677
  C        14.9116653112        9.4960611447        6.8307726451
  C        13.4746192529        8.6904026766       10.2002108958
  C        11.9749701577        8.9217150033       10.0837835919
  C        11.6377323002        9.9864104006        9.0121290468
  C        12.4482077732        9.7013214720        7.6916294708
  C        11.2773874015        7.5825843898        9.7661319359
  C        10.0943147537        7.5146939382        8.9058108109
  C         9.5412868451        8.7076826580        8.3549525693
  C        10.1523580421       10.0318798176        8.7732337603
  N         9.3234400483       10.7540266928        9.9405405996
  C         8.8022877644       12.0913254996        9.5429670101
  O        11.4967251780        9.3528149735       11.3410971760
  O        11.6604943506        6.4991239470       10.2872067531
  C         9.6436898675        6.2192460686        8.5329269108
  O        10.1895738031        5.1233317518        9.0149721109
  O         8.6579045134        8.7333219069        7.4601279542
  O        13.8151814451        8.1764578058       11.3428029082
  O        14.6606611109        8.0967421018        6.5654918276
  O        16.1473202613        8.3406941552       10.6980081221
  O        18.5750336072        8.9624897061       10.1949771178
  N         8.6309247523        6.0528635252        7.7024129820
  C         8.1826615687        9.9373687516       10.4668077424
  H        17.0841869680       10.8853849670        5.6434978961
  H        19.3532982373       11.2212356913        6.4422050798
  H         9.9290385974       10.7211464125        7.8917244936
  H        15.5218878390        7.5853146116        6.6332599845
  H        14.1675635261       10.9343922339        8.2295533017
  H        12.0802361113       10.4198442003        6.9920941697
  H        12.3011842631        8.6713382787        7.3623635017
  H        17.8071861132        8.5080141557       10.7263836271
  H        14.8798273170        8.1187913182       11.3381696960
  H         7.4785340225       10.6412673670       10.9513694768
  H         7.5272065724        9.5558248648        9.6765327484
  H         8.4651886700        9.1876485423       11.2287420103
  H         9.6157658050       12.7095301909        9.1149850083
  H         8.0039149625       11.8841541547        8.8091202965
  H         8.4636711886       12.5284800443       10.5024002560
  H         8.1311915802        5.2344604728        7.4038125203
  H         8.1462283398        6.9691603811        7.3988405318
  H        11.8632388308        8.7230014562       12.0084835846
  H        12.0078804908       10.9597100257        9.3919147746
  C        14.6690111009       10.2727388800        5.5330974502
  H        20.0221467839       10.3607159737        8.7796970515
  H        10.9245430539        5.4327262338        9.7692793367
  H        15.3286179419        9.8809184811        4.7905029324
  H        13.6823796187       10.1785549060        5.1221073046
  H        14.8934926068       11.2723292672        5.6832594121
  H        10.0512581311       10.9487081804       10.6792307412
      57
 i =      117, time =       58.500, E =      -288.0009553751
  C        17.3721552579       10.4276665639        6.5577873708
  C        16.3964858935        9.7121008990        7.2891220603
  C        16.8310030745        9.3114409224        8.6033103778
  C        18.1499173656        9.4767999205        9.0443829235
  C        19.0745853518       10.2157113490        8.2915693488
  C        18.6785721444       10.6520544383        7.0393569781
  C        15.8152929512        8.8909584349        9.5787580605
  C        14.4081279542        9.1159171806        9.2580020659
  C        13.9738521197        9.9033172326        8.0075218528
  C        14.9147733146        9.4955291612        6.8295743423
  C        13.4735695665        8.6923281579       10.1991698649
  C        11.9735507821        8.9201051368       10.0821743578
  C        11.6365124283        9.9868180518        9.0114610862
  C        12.4488071743        9.7002483375        7.6928441463
  C        11.2756157608        7.5810006699        9.7657925524
  C        10.0930586447        7.5175781158        8.9037746322
  C         9.5396055470        8.7055039100        8.3564080428
  C        10.1494039185       10.0293369440        8.7735862470
  N         9.3241306458       10.7542402536        9.9422085401
  C         8.8060615615       12.0912351831        9.5442222156
  O        11.4974967327        9.3515266704       11.3426032935
  O        11.6630518808        6.5012888058       10.2866413120
  C         9.6431387664        6.2202280440        8.5347490428
  O        10.1865080425        5.1218038273        9.0144800250
  O         8.6573261218        8.7345110806        7.4608898463
  O        13.8149436029        8.1789992586       11.3417978406
  O        14.6622527230        8.0958732994        6.5656207906
  O        16.1479252707        8.3445395629       10.6986759372
  O        18.5762555295        8.9592988147       10.1962826621
  N         8.6304760680        6.0504407891        7.7026831917
  C         8.1821029011        9.9372571962       10.4623842535
  H        17.0819935057       10.8841565646        5.6406411554
  H        19.3489935080       11.2179485360        6.4474029379
  H         9.9266581364       10.7203089723        7.9060675882
  H        15.5224370193        7.5855790147        6.6270195468
  H        14.1704168156       10.9321812094        8.2178366799
  H        12.0768631734       10.4211345986        6.9843566185
  H        12.2953324547        8.6753193032        7.3486082494
  H        17.8211878809        8.5164083057       10.7121045173
  H        14.8771211873        8.1170290724       11.3441941548
  H         7.4833418108       10.6400313636       10.9593963834
  H         7.5357964781        9.5492231854        9.6765558745
  H         8.4674650027        9.1823068489       11.2258430918
  H         9.6152832765       12.6990672323        9.1137000669
  H         8.0034438216       11.8839093737        8.8113560620
  H         8.4614418544       12.5338586697       10.5029509053
  H         8.1242644760        5.2323488783        7.3898080430
  H         8.1564887955        6.9636852141        7.3984638545
  H        11.8543643110        8.7074179897       12.0117889222
  H        12.0094134788       10.9550394329        9.4000410079
  C        14.6704630982       10.2711843743        5.5324416441
  H        20.0239769195       10.3544221376        8.7799612280
  H        10.9201219073        5.4347643136        9.7661674131
  H        15.3353403111        9.8883116065        4.7886154343
  H        13.6881453508       10.1858167390        5.1355527267
  H        14.8995363941       11.2841859190        5.6867257902
  H        10.0486484826       10.9487111147       10.6794024257
      57
 i =      118, time =       59.000, E =      -288.0039290397
  C        17.3683277451       10.4280302436        6.5536609278
  C        16.3987699139        9.7103875991        7.2901373646
  C        16.8333645139        9.3101259666        8.6023498482
  C        18.1472589770        9.4768161080        9.0445685348
  C        19.0768315621       10.2151445672        8.2913368572
  C        18.6787588133       10.6532185334        7.0394807239
  C        15.8153617308        8.8934519761        9.5793885705
  C        14.4066126048        9.1175019467        9.2587974077
  C        13.9746452195        9.9040563721        8.0070038493
  C        14.9180264802        9.4950024884        6.8283811350
  C        13.4726394600        8.6944772368       10.1978509504
  C        11.9722238312        8.9184107714       10.0804119292
  C        11.6354765208        9.9871296562        9.0109120835
  C        12.4495298375        9.6991905595        7.6943851478
  C        11.2735427075        7.5792170511        9.7653284420
  C        10.0921182201        7.5206932233        8.9018181464
  C         9.5378550709        8.7032224802        8.3577730910
  C        10.1462693847       10.0271373880        8.7737026895
  N         9.3250495633       10.7543313610        9.9438799515
  C         8.8098079153       12.0911480227        9.5454853262
  O        11.4982309729        9.3502500137       11.3442665548
  O        11.6657536233        6.5035222745       10.2861851818
  C         9.6425869380        6.2207828817        8.5365791915
  O        10.1834402866        5.1202960857        9.0141092178
  O         8.6567126160        8.7357084849        7.4616913837
  O        13.8147443924        8.1813731510       11.3409913308
  O        14.6640419249        8.0948538694        6.5657867756
  O        16.1485105587        8.3483892730       10.6993651145
  O        18.5775135798        8.9560770007       10.1977575106
  N         8.6297018750        6.0484756035        7.7027426958
  C         8.1813637669        9.9372438000       10.4582617755
  H        17.0798398170       10.8832736259        5.6358071242
  H        19.3463128301       11.2160680505        6.4510263536
  H         9.9249257732       10.7178123343        7.9219877514
  H        15.5202048906        7.5876264437        6.6205356639
  H        14.1734080248       10.9328208229        8.2063134940
  H        12.0736348533       10.4230176611        6.9747214745
  H        12.2891838548        8.6792576567        7.3343521638
  H        17.8357500162        8.5258778622       10.6960146217
  H        14.8741455086        8.1155825316       11.3496416934
  H         7.4892524613       10.6385493728       10.9679145006
  H         7.5456650395        9.5417256119        9.6753946352
  H         8.4702335975        9.1775548935       11.2211794960
  H         9.6143858782       12.6883354869        9.1124047356
  H         8.0033450272       11.8850213801        8.8143045847
  H         8.4587895437       12.5396379896       10.5017053508
  H         8.1188603411        5.2283820368        7.3769602133
  H         8.1692157017        6.9558436255        7.3987395585
  H        11.8451467552        8.6931667306       12.0142040915
  H        12.0104337748       10.9500590067        9.4081318364
  C        14.6719663916       10.2694297232        5.5319612624
  H        20.0270698327       10.3486947685        8.7795230268
  H        10.9142824098        5.4377409895        9.7607875556
  H        15.3435237056        9.8948785351        4.7849671869
  H        13.6911170101       10.1925038521        5.1486452979
  H        14.9061506890       11.3003443832        5.6905279888
  H        10.0444360463       10.9468602017       10.6792244315
      57
 i =      119, time =       59.500, E =      -288.0059139540
  C        17.3644099704       10.4282423397        6.5496971750
  C        16.4012032039        9.7088812692        7.2912372057
  C        16.8352912854        9.3087494540        8.6013820375
  C        18.1447259690        9.4768173706        9.0447688965
  C        19.0789220649       10.2144640004        8.2910949598
  C        18.6787646756       10.6542962052        7.0397730152
  C        15.8153714679        8.8959001272        9.5798392094
  C        14.4049985336        9.1190849140        9.2596198376
  C        13.9754454590        9.9044638951        8.0064455730
  C        14.9213943975        9.4944757046        6.8272135137
  C        13.4718344134        8.6968239045       10.1962769234
  C        11.9709957502        8.9166489972       10.0785220492
  C        11.6346264246        9.9873239959        9.0104901413
  C        12.4503374509        9.6982065842        7.6961676946
  C        11.2711996149        7.5772825175        9.7647425007
  C        10.0915044261        7.5239552920        8.8999726614
  C         9.5360415670        8.7008937243        8.3590241976
  C        10.1430075524       10.0252796800        8.7736429583
  N         9.3261626305       10.7542887523        9.9455262459
  C         8.8134445126       12.0910430681        9.5467623370
  O        11.4989322222        9.3489696273       11.3460872511
  O        11.6685722153        6.5057953663       10.2858367296
  C         9.6420168948        6.2208984879        8.5383786122
  O        10.1803966338        5.1188280169        9.0138665897
  O         8.6560635602        8.7368996931        7.4625257163
  O        13.8145766068        8.1835619159       11.3403924702
  O        14.6659888363        8.0937065932        6.5659870062
  O        16.1490702477        8.3522211127       10.7000618337
  O        18.5788737365        8.9529032218       10.1993074217
  N         8.6286149873        6.0469055728        7.7025945149
  C         8.1804860520        9.9373191314       10.4545300309
  H        17.0777218847       10.8827514840        5.6290402723
  H        19.3456044048       11.2158918041        6.4527409222
  H         9.9237027560       10.7140561298        7.9386630913
  H        15.5156451774        7.5911722518        6.6138921753
  H        14.1765056843       10.9364393204        8.1951825051
  H        12.0708824937       10.4250155503        6.9639269625
  H        12.2828731099        8.6831477742        7.3199150675
  H        17.8494374668        8.5353910862       10.6794462159
  H        14.8709451205        8.1145325814       11.3543625521
  H         7.4961414898       10.6367439985       10.9766782732
  H         7.5563907235        9.5334001744        9.6727643785
  H         8.4734213599        9.1736053835       11.2146448650
  H         9.6135359441       12.6778260727        9.1109047969
  H         8.0037182869       11.8874654305        8.8179780615
  H         8.4558969450       12.5456735796       10.4985880720
  H         8.1154429700        5.2232315037        7.3656555442
  H         8.1838299867        6.9462989619        7.3994036919
  H        11.8355196316        8.6807029722       12.0153430736
  H        12.0109177617       10.9449055037        9.4160477726
  C        14.6736100384       10.2676343654        5.5316889585
  H        20.0313932549       10.3435954564        8.7783801963
  H        10.9072157984        5.4414634781        9.7533358169
  H        15.3528037873        9.9006394754        4.7797667003
  H        13.6907285717       10.1984829682        5.1609553243
  H        14.9129035835       11.3189530192        5.6944194306
  H        10.0389537277       10.9432163903       10.6789864469
      57
 i =      120, time =       60.000, E =      -288.0065146443
  C        17.3604517099       10.4283099947        6.5459186139
  C        16.4037674635        9.7075888770        7.2923928664
  C        16.8367659860        9.3073129798        8.6004166804
  C        18.1423795829        9.4768119257        9.0449859115
  C        19.0808342911       10.2136623467        8.2908474436
  C        18.6785597481       10.6552738724        7.0402295626
  C        15.8153189366        8.8982884280        9.5801281852
  C        14.4033082268        9.1206790807        9.2604510845
  C        13.9762550941        9.9045473761        8.0058404731
  C        14.9248656643        9.4939405135        6.8260844283
  C        13.4711509695        8.6993509085       10.1944700985
  C        11.9698633904        8.9148273733       10.0765209954
  C        11.6339538574        9.9873828790        9.0101972668
  C        12.4511952605        9.6973439084        7.6981119593
  C        11.2686114180        7.5752375974        9.7640382649
  C        10.0912168623        7.5272933892        8.8982548412
  C         9.5341620810        8.6985617678        8.3601472286
  C        10.1396572488       10.0237343052        8.7734799192
  N         9.3274321533       10.7541015448        9.9471240430
  C         8.8169207351       12.0908988116        9.5480649202
  O        11.4996050263        9.3476692118       11.3480655773
  O        11.6714965951        6.5080926500       10.2855901646
  C         9.6414063237        6.2205769859        8.5401188704
  O        10.1773812537        5.1174084073        9.0137522186
  O         8.6553746585        8.7380774617        7.4633903176
  O        13.8144307926        8.1855661713       11.3399999628
  O        14.6680470504        8.0924592278        6.5662191333
  O        16.1496031314        8.3560373452       10.7007560103
  O        18.5804265010        8.9498418014       10.2008358272
  N         8.6272396043        6.0456388384        7.7022532200
  C         8.1795061646        9.9374743203       10.4512333257
  H        17.0756652536       10.8825192267        5.6205265101
  H        19.3469782721       11.2175158897        6.4524350535
  H         9.9227972897       10.7095581726        7.9552360121
  H        15.5094760309        7.5957749049        6.6071412317
  H        14.1796484030       10.9428613357        8.1845146188
  H        12.0689103781       10.4266666794        6.9526773088
  H        12.2765043001        8.6870394264        7.3055473085
  H        17.8606087495        8.5438171029       10.6638056033
  H        14.8675577880        8.1139368187       11.3582676479
  H         7.5038685307       10.6345597542       10.9855098709
  H         7.5676399212        9.5243095929        9.6684610028
  H         8.4769975714        9.1705495585       11.2062140441
  H         9.6131909012       12.6679542163        9.1089964041
  H         8.0046091359       11.8911810243        8.8223468924
  H         8.4529136094       12.5518840448       10.4936195970
  H         8.1143733313        5.2175202547        7.3561635844
  H         8.1996863662        6.9358939266        7.4000923967
  H        11.8254330942        8.6702655332       12.0149809433
  H        12.0108663296       10.9397025800        9.4237124805
  C        14.6754735600       10.2659383847        5.5316321105
  H        20.0368412959       10.3391279316        8.7765033937
  H        10.8991513389        5.4457356922        9.7440649230
  H        15.3627397850        9.9057234724        4.7733334302
  H        13.6867801742       10.2037062586        5.1722661538
  H        14.9193979068       11.3382410661        5.6981679413
  H        10.0326061537       10.9378821599       10.6790516008
      57
 i =      121, time =       60.500, E =      -288.0059142816
  C        17.3564871286       10.4282474248        6.5423217360
  C        16.4064491396        9.7065117257        7.2935793708
  C        16.8377809378        9.3058144476        8.5994617629
  C        18.1402702770        9.4768060556        9.0452236867
  C        19.0825606088       10.2127331856        8.2905984899
  C        18.6781341721       10.6561574990        7.0408300002
  C        15.8152011861        8.9006102957        9.5802741893
  C        14.4015609848        9.1223028509        9.2612740499
  C        13.9770830131        9.9043378480        8.0051844287
  C        14.9284391600        9.4933873806        6.8250031349
  C        13.4705810852        8.7020455962       10.1924529630
  C        11.9688191811        8.9129484273       10.0744191127
  C        11.6334458416        9.9872894599        9.0100324781
  C        12.4520731555        9.6966395971        7.7001454841
  C        11.2657993851        7.5731166666        9.7632202482
  C        10.0912497961        7.5306426144        8.8966734159
  C         9.5322098799        8.6962646085        8.3611324375
  C        10.1362502477       10.0224560476        8.7732938147
  N         9.3288181915       10.7537581803        9.9486513526
  C         8.8202091543       12.0906959439        9.5494046351
  O        11.5002514177        9.3463368676       11.3501975803
  O        11.6745275378        6.5104060666       10.2854379260
  C         9.6407299023        6.2198287752        8.5417762641
  O        10.1743857562        5.1160397266        9.0137613760
  O         8.6546390433        8.7392379870        7.4642847981
  O        13.8142963823        8.1873950070       11.3398073540
  O        14.6701619682        8.0911449054        6.5664814737
  O        16.1501106174        8.3598521772       10.7014399221
  O        18.5822712894        8.9469491945       10.2022505279
  N         8.6256117857        6.0445702081        7.7017442580
  C         8.1784533322        9.9377005293       10.4483844220
  H        17.0737268380       10.8824357021        5.6105710150
  H        19.3503162155       11.2208427943        6.4502053032
  H         9.9219847938       10.7049231954        7.9708085887
  H        15.5026260741        7.6008697944        6.6003142103
  H        14.1827404150       10.9516591430        8.1743039530
  H        12.0679837916       10.4275689525        6.9416093431
  H        12.2701665242        8.6910173965        7.2914695134
  H        17.8675622474        8.5500340192       10.6504501500
  H        14.8640213981        8.1138372048       11.3613060650
  H         7.5122717641       10.6319677128       10.9942810537
  H         7.5791699566        9.5145410506        9.6623794284
  H         8.4809709839        9.1683775447       11.1959385373
  H         9.6137614332       12.6590606484        9.1064919786
  H         8.0060111091       11.8960830757        8.8273367403
  H         8.4499571733       12.5582396297       10.4869033428
  H         8.1159065673        5.2117598593        7.3486631595
  H         8.2160837480        6.9256387923        7.4003540654
  H        11.8148783755        8.6619174666       12.0130482637
  H        12.0102947962       10.9345707455        9.4310862764
  C        14.6776124041       10.2644555713        5.5317766118
  H        20.0432463700       10.3352648709        8.7738345754
  H        10.8903653456        5.4503702220        9.7332813415
  H        15.3728410549        9.9103123352        4.7660520505
  H        13.6794470815       10.2081777792        5.1825355828
  H        14.9252949328       11.3566735653        5.7015746337
  H        10.0258441149       10.9309808105       10.6798327621
      57
 i =      122, time =       61.000, E =      -288.0047516895
  C        17.3525271930       10.4280731454        6.5388739340
  C        16.4092463520        9.7056453567        7.2947783215
  C        16.8383362184        9.3042443574        8.5985217928
  C        18.1384345647        9.4768036332        9.0454894558
  C        19.0841088870       10.2116678571        8.2903509932
  C        18.6774939008       10.6569721851        7.0415422043
  C        15.8150146912        8.9028720070        9.5802936806
  C        14.3997682870        9.1239834115        9.2620747722
  C        13.9779456432        9.9038818630        8.0044724666
  C        14.9321323545        9.4928045502        6.8239731923
  C        13.4701120426        8.7049072154       10.1902417138
  C        11.9678503045        8.9110056104       10.0722155568
  C        11.6330856768        9.9870271322        9.0099929934
  C        12.4529495251        9.6961188948        7.7022117710
  C        11.2627737509        7.5709417207        9.7622910013
  C        10.0915953051        7.5339528159        8.8952271094
  C         9.5301694814        8.6940292595        8.3619754825
  C        10.1328022667       10.0213880827        8.7731667091
  N         9.3302855345       10.7532451991        9.9500923448
  C         8.8233142714       12.0904189891        9.5507940484
  O        11.5008722215        9.3449625750       11.3524810619
  O        11.6776843953        6.5127401066       10.2853718841
  C         9.6399570286        6.2186652443        8.5433343263
  O        10.1713833971        5.1147147874        9.0138859449
  O         8.6538450883        8.7403831376        7.4652126828
  O        13.8141617958        8.1890678233       11.3398047106
  O        14.6722796910        8.0897960819        6.5667742840
  O        16.1505977685        8.3636990975       10.7021105176
  O        18.5845004475        8.9442564618       10.2034812478
  N         8.6237707257        6.0435880513        7.7011002607
  C         8.1773450786        9.9379888115       10.4459615445
  H        17.0719819479       10.8823072362        5.5995330072
  H        19.3553137576       11.2256190233        6.4463184742
  H         9.9210227904       10.7007859305        7.9845266483
  H        15.4961497609        7.6058247321        6.5933983550
  H        14.1856682219       10.9622510747        8.1644669753
  H        12.0683199507       10.4274052305        6.9312367715
  H        12.2639188367        8.6951966170        7.2778394801
  H        17.8688741062        8.5531370851       10.6404325888
  H        14.8603606673        8.1142639215       11.3634647961
  H         7.5211958316       10.6289575373       11.0029355476
  H         7.5908686160        9.5041897704        9.6545014014
  H         8.4854021710        9.1669824224       11.1839044781
  H         9.6155753142       12.6513700935        9.1032352066
  H         8.0078748602       11.9020859787        8.8328471608
  H         8.4471057272       12.5647776208       10.4785906480
  H         8.1202047822        5.2063063475        7.3432314926
  H         8.2323547344        6.9166279416        7.3996711096
  H        11.8038558985        8.6555395802       12.0096128210
  H        12.0092233763       10.9296103184        9.4381763764
  C        14.6800605798       10.2632684467        5.5320928102
  H        20.0504152550       10.3319486914        8.7702806268
  H        10.8811545204        5.4552131573        9.7213036619
  H        15.3826339131        9.9146192667        4.7583056655
  H        13.6692201582       10.2119450100        5.1918929384
  H        14.9303428888       11.3730638247        5.7044933299
  H        10.0191106481       10.9226152865       10.6817669532
      57
 i =      123, time =       61.500, E =      -288.0038225307
  C        17.3486516684       10.4278116969        6.5355969669
  C        16.4121050691        9.7050002984        7.2959505831
  C        16.8384250241        9.3026217376        8.5976194685
  C        18.1369373504        9.4768055723        9.0457880835
  C        19.0854646747       10.2104794525        8.2901110388
  C        18.6766705278       10.6577395115        7.0423102472
  C        15.8147594238        8.9050409559        9.5801990421
  C        14.3979749197        9.1257181104        9.2628242504
  C        13.9788460268        9.9032445641        8.0037135119
  C        14.9358968320        9.4921911742        6.8230161675
  C        13.4697375853        8.7078821465       10.1878954967
  C        11.9669611518        8.9090274060       10.0699485918
  C        11.6328620567        9.9865853931        9.0100759771
  C        12.4537920432        9.6958077345        7.7042249426
  C        11.2596014165        7.5687727576        9.7612716486
  C        10.0922373951        7.5371138613        8.8939377427
  C         9.5280637046        8.6919222810        8.3626589711
  C        10.1293897820       10.0204934153        8.7731788152
  N         9.3317739296       10.7525593678        9.9514072184
  C         8.8262030816       12.0900640247        9.5522133690
  O        11.5014531037        9.3435697681       11.3548638972
  O        11.6809290577        6.5150580784       10.2853852190
  C         9.6390701655        6.2171231851        8.5447472400
  O        10.1683979489        5.1134474769        9.0141129237
  O         8.6529940789        8.7414940509        7.4661600849
  O        13.8140176598        8.1905748897       11.3399799661
  O        14.6743055749        8.0884710102        6.5670936007
  O        16.1510618023        8.3675421932       10.7027542303
  O        18.5871232350        8.9418178950       10.2044666726
  N         8.6217952574        6.0426071596        7.7003727126
  C         8.1762122684        9.9383229642       10.4439658559
  H        17.0705519656       10.8819120121        5.5880348693
  H        19.3614209649       11.2313733582        6.4412508427
  H         9.9196953927       10.6978384011        7.9953427769
  H        15.4912617531        7.6098962627        6.5864870647
  H        14.1882477284       10.9737422353        8.1550870377
  H        12.0700763327       10.4259582256        6.9221722265
  H        12.2579324273        8.6996141972        7.2650597683
  H        17.8637667148        8.5525884081       10.6344848217
  H        14.8566718493        8.1152277299       11.3647156903
  H         7.5302945431       10.6256026523       11.0112912332
  H         7.6024885769        9.4935999310        9.6450765407
  H         8.4903004990        9.1662019605       11.1704917713
  H         9.6188028592       12.6451485836        9.0991953889
  H         8.0100721154       11.9089732683        8.8386320840
  H         8.4444638426       12.5714518601       10.4690588176
  H         8.1272409726        5.2014656323        7.3399671042
  H         8.2475601503        6.9101349032        7.3975157497
  H        11.7926206137        8.6509819100       12.0049485285
  H        12.0076966615       10.9250091584        9.4448697278
  C        14.6827778552       10.2624579029        5.5325349181
  H        20.0579861880       10.3291731929        8.7658016119
  H        10.8720389498        5.4600382164        9.7087243513
  H        15.3914762041        9.9187674941        4.7506130521
  H        13.6570570231       10.2149978706        5.2003863725
  H        14.9342640118       11.3862059560        5.7067661892
  H        10.0129462177       10.9130405092       10.6852253973
      57
 i =      124, time =       62.000, E =      -288.0035659206
  C        17.3448644891       10.4274850915        6.5324443776
  C        16.4150224057        9.7045705897        7.2970805939
  C        16.8380535727        9.3009364187        8.5967610449
  C        18.1358039397        9.4768093230        9.0461321233
  C        19.0866459429       10.2091633268        8.2898775500
  C        18.6756917535       10.6585024039        7.0430861454
  C        15.8144317997        8.9071291905        9.5799982301
  C        14.3961926523        9.1275360189        9.2635083201
  C        13.9798041125        9.9024855992        8.0029029417
  C        14.9397542282        9.4915360229        6.8221336170
  C        13.4694410198        8.7109696977       10.1854341225
  C        11.9661381442        8.9070058109       10.0676142915
  C        11.6327564941        9.9859505555        9.0102775953
  C        12.4545905395        9.6957144160        7.7061475036
  C        11.2562940308        7.5666268811        9.7601671263
  C        10.0931642923        7.5400785356        8.8927975692
  C         9.5258798039        8.6899662679        8.3631834728
  C        10.1260206902       10.0197237817        8.7733949160
  N         9.3332561917       10.7516896632        9.9525887715
  C         8.8289198587       12.0896297017        9.5536606292
  O        11.5019879030        9.3421646008       11.3573290522
  O        11.6842814156        6.5173682896       10.2854703693
  C         9.6380358324        6.2152213309        8.5459979313
  O        10.1653941621        5.1122242158        9.0144291342
  O         8.6520707222        8.7425732671        7.4671295351
  O        13.8138520996        8.1919384258       11.3403194510
  O        14.6761926583        8.0871976310        6.5674423176
  O        16.1515099502        8.3714171775       10.7033719633
  O        18.5901308916        8.9396038474       10.2052083883
  N         8.6197297534        6.0415468510        7.6996035470
  C         8.1750586550        9.9386898600       10.4423351788
  H        17.0695267771       10.8810182199        5.5765094951
  H        19.3680957430       11.2376520742        6.4354832806
  H         9.9178067934       10.6965868649        8.0026216875
  H        15.4889307878        7.6125122519        6.5795199589
  H        14.1903481913       10.9853996319        8.1460668388
  H        12.0733605978       10.4231096487        6.9147332708
  H        12.2522581874        8.7043702856        7.2532684188
  H        17.8524268041        8.5484653827       10.6325112099
  H        14.8529854758        8.1167367068       11.3650931424
  H         7.5393678711       10.6219453056       11.0193596691
  H         7.6140680856        9.4829777222        9.6343186269
  H         8.4957836409        9.1657786335       11.1559136219
  H         9.6235015935       12.6404078799        9.0943621069
  H         8.0124734598       11.9166245651        8.8445121678
  H         8.4420592698       12.5783700329       10.4585914671
  H         8.1369603980        5.1972786490        7.3387875766
  H         8.2611810382        6.9071012150        7.3933929616
  H        11.7812676855        8.6478365761       11.9993953134
  H        12.0057398851       10.9208525486        9.4511900259
  C        14.6857469414       10.2620627574        5.5330596573
  H        20.0657156683       10.3268658483        8.7602896322
  H        10.8634152507        5.4647364965        9.6959575577
  H        15.3989540352        9.9229321315        4.7433092502
  H        13.6438871439       10.2173963307        5.2082832953
  H        14.9369382409       11.3954692875        5.7083298778
  H        10.0076903378       10.9023397814       10.6905330046
      57
 i =      125, time =       62.500, E =      -288.0039274971
  C        17.3412093360       10.4271175651        6.5294034691
  C        16.4179638753        9.7043555535        7.2981419696
  C        16.8372326322        9.2991961192        8.5959630554
  C        18.1350676639        9.4768084787        9.0465337240
  C        19.0876589467       10.2077301570        8.2896483970
  C        18.6745973673       10.6592969953        7.0438134027
  C        15.8140312087        8.9091287376        9.5796958677
  C        14.3944525541        9.1294474772        9.2641054251
  C        13.9808296024        9.9016694977        8.0020434583
  C        14.9436867112        9.4908351679        6.8213358188
  C        13.4692077000        8.7141367205       10.1829042610
  C        11.9653769822        8.9049540508       10.0652323830
  C        11.6327519959        9.9851170106        9.0105923989
  C        12.4553323069        9.6958424014        7.7079319622
  C        11.2528988637        7.5645414444        9.7589951292
  C        10.0943533219        7.5427702790        8.8918089706
  C         9.5236307795        8.6882025354        8.3635457407
  C        10.1227322547       10.0190560848        8.7738571250
  N         9.3346985725       10.7506360446        9.9536258076
  C         8.8314972534       12.0891266617        9.5551105970
  O        11.5024618976        9.3407756027       11.3598274353
  O        11.6877250655        6.5196559930       10.2856196897
  C         9.6368298217        6.2129988181        8.5470555736
  O        10.1623667210        5.1110412885        9.0148171895
  O         8.6510672205        8.7436116899        7.4681123825
  O        13.8136550385        8.1931661178       11.3408055276
  O        14.6778930019        8.0860056332        6.5678210864
  O        16.1519455168        8.3753184613       10.7039598863
  O        18.5934276680        8.9375789864       10.2057343262
  N         8.6176324868        6.0403746370        7.6988389096
  C         8.1738951006        9.9390705331       10.4410119509
  H        17.0689985637       10.8794133094        5.5654879779
  H        19.3747073740       11.2439211320        6.4295738136
  H         9.9152442498       10.6973606357        8.0058857440
  H        15.4898546256        7.6132520961        6.5724861455
  H        14.1918262333       10.9963984135        8.1374181579
  H        12.0781959600       10.4188676839        6.9092158043
  H        12.2470020717        8.7094880429        7.2427163767
  H        17.8360261573        8.5413848731       10.6338832084
  H        14.8493738942        8.1187756498       11.3646441751
  H         7.5481080068       10.6180837204       11.0270962839
  H         7.6255693883        9.4726848832        9.6226369818
  H         8.5019332463        9.1654064293       11.1405726193
  H         9.6295367017       12.6371068573        9.0888575610
  H         8.0149011271       11.9248310565        8.8502214108
  H         8.4399266445       12.5855933381       10.4476252946
  H         8.1491177849        5.1936670056        7.3395542320
  H         8.2727508692        6.9081546596        7.3869658750
  H        11.7700467195        8.6456122998       11.9934568038
  H        12.0033948480       10.9172556067        9.4570936060
  C        14.6889056914       10.2621112315        5.5336208664
  H        20.0732844846       10.3249793280        8.7536988583
  H        10.8558022062        5.4691789236        9.6835753425
  H        15.4046382118        9.9272065648        4.7367467678
  H        13.6308215063       10.2191654655        5.2157711683
  H        14.9382696455       11.4003557016        5.7091379049
  H        10.0036217975       10.8906782434       10.6978333911
      57
 i =      126, time =       63.000, E =      -288.0045435820
  C        17.3376962717       10.4267280661        6.5264362403
  C        16.4209205377        9.7043510065        7.2991197909
  C        16.8359714160        9.2973937422        8.5952353412
  C        18.1347469652        9.4767928219        9.0470111058
  C        19.0885199116       10.2061800794        8.2894151136
  C        18.6734158457       10.6601637747        7.0444461557
  C        15.8135536721        8.9110525530        9.5792897900
  C        14.3927699976        9.1314794543        9.2646003208
  C        13.9819397973        9.9008471932        8.0011289350
  C        14.9477122727        9.4900792485        6.8206242340
  C        13.4690192850        8.7173780055       10.1803310749
  C        11.9646664890        8.9028670489       10.0628008068
  C        11.6328310457        9.9840755506        9.0110172531
  C        12.4560178994        9.6961891030        7.7095591524
  C        11.2494342198        7.5625318497        9.7577642195
  C        10.0957882501        7.5451420690        8.8909616232
  C         9.5213130070        8.6866517435        8.3637497685
  C        10.1195235505       10.0184825726        8.7745833128
  N         9.3360919746       10.7493931300        9.9545291210
  C         8.8340064171       12.0885683162        9.5565441794
  O        11.5028634137        9.3394245090       11.3623280104
  O        11.6912731544        6.5219288265       10.2858271415
  C         9.6354179661        6.2104783301        8.5479008931
  O        10.1592826040        5.1098824640        9.0152629697
  O         8.6499652688        8.7446097436        7.4691075253
  O        13.8134150973        8.1942780403       11.3414231805
  O        14.6794038899        8.0848961283        6.5682346312
  O        16.1523768596        8.3792752786       10.7045214155
  O        18.5969097319        8.9356709674       10.2060991637
  N         8.6155311137        6.0390960469        7.6981094990
  C         8.1727189882        9.9394476339       10.4399154210
  H        17.0690326747       10.8769018197        5.5553420551
  H        19.3807172737       11.2497315121        6.4240001248
  H         9.9119604647       10.7002224974        8.0050271188
  H        15.4942678759        7.6119825077        6.5652950043
  H        14.1925767701       11.0060954487        8.1290886310
  H        12.0845838771       10.4133121393        6.9057429735
  H        12.2422112990        8.7149966202        7.2335311130
  H        17.8161748905        8.5322337080       10.6376233018
  H        14.8458781161        8.1213356907       11.3634353777
  H         7.5562865170       10.6140922092       11.0345538855
  H         7.6370805612        9.4630146688        9.6103986038
  H         8.5088922274        9.1647417609       11.1247580869
  H         9.6366876493       12.6350702126        9.0828356334
  H         8.0171906863       11.9334487365        8.8555358842
  H         8.4380666790       12.5932624115       10.4365278104
  H         8.1634721808        5.1903486648        7.3420468658
  H         8.2821722196        6.9134001949        7.3780405180
  H        11.7591232776        8.6436992785       11.9876602232
  H        12.0006801006       10.9142760681        9.4625909410
  C        14.6922119833       10.2626147644        5.5341835526
  H        20.0804665260       10.3234476293        8.7459475468
  H        10.8496473978        5.4733069270        9.6720326201
  H        15.4082470248        9.9316800023        4.7311378794
  H        13.6188045714       10.2203410636        5.2230856669
  H        14.9382357029       11.4006679210        5.7091893691
  H        10.0008248350       10.8780909805       10.7071519835
      57
 i =      127, time =       63.500, E =      -288.0049876568
  C        17.3343620203       10.4263351088        6.5235313453
  C        16.4238616788        9.7045534052        7.2999933921
  C        16.8342897150        9.2955356076        8.5945939301
  C        18.1348586995        9.4767485046        9.0475818081
  C        19.0892365331       10.2045251592        8.2891662177
  C        18.6721782511       10.6611319360        7.0449402129
  C        15.8129979543        8.9129015668        9.5787762093
  C        14.3911726386        9.1336446835        9.2649745005
  C        13.9831426343        9.9000664071        8.0001580969
  C        14.9518211059        9.4892646327        6.8200045188
  C        13.4688579797        8.7206655540       10.1777582301
  C        11.9640011537        8.9007544082       10.0603344515
  C        11.6329762161        9.9828266065        9.0115467946
  C        12.4566489449        9.6967452725        7.7110094984
  C        11.2459433320        7.5606263098        9.7564920994
  C        10.0974409227        7.5471330906        8.8902490596
  C         9.5189429461        8.6853423818        8.3638006038
  C        10.1164085610       10.0180236651        8.7755588097
  N         9.3374292073       10.7479664829        9.9553152166
  C         8.8365094522       12.0879772204        9.5579271368
  O        11.5031774265        9.3381454667       11.3647807652
  O        11.6949138932        6.5241791049       10.2860859965
  C         9.6337756976        6.2077006204        8.5485089959
  O        10.1561317088        5.1087382618        9.0157516090
  O         8.6487520638        8.7455603686        7.4701056459
  O        13.8131228319        8.1952861082       11.3421529214
  O        14.6807432393        8.0838593134        6.5686848969
  O        16.1528103460        8.3832882655       10.7050573423
  O        18.6004391615        8.9338184151       10.2063588040
  N         8.6134551903        6.0377749665        7.6974399112
  C         8.1715351220        9.9397996408       10.4389700646
  H        17.0696717076       10.8733404652        5.5464378237
  H        19.3856109823       11.2546505856        6.4192195652
  H         9.9080179532       10.7049431681        8.0002601538
  H        15.5018826421        7.6088689662        6.5579032506
  H        14.1925129564       11.0138820844        8.1211041223
  H        12.0924323048       10.4066563599        6.9043579085
  H        12.2379587740        8.7208432546        7.2258875347
  H        17.7947490803        8.5220419147       10.6426539966
  H        14.8425666318        8.1243841662       11.3615549291
  H         7.5636243857       10.6100713258       11.0417485295
  H         7.6486045400        9.4543395984        9.5980810021
  H         8.5167540320        9.1634382537       11.1088679788
  H         9.6445876479       12.6340706278        9.0765511056
  H         8.0191710214       11.9422735900        8.8601987602
  H         8.4364906119       12.6014683150       10.4257465493
  H         8.1796201610        5.1869153811        7.3459684692
  H         8.2895175996        6.9223739682        7.3666917879
  H        11.7487373961        8.6414641039       11.9825961849
  H        11.9976255434       10.9119687494        9.4676469537
  C        14.6955986168       10.2635694073        5.5347174484
  H        20.0870215551       10.3222200674        8.7370280317
  H        10.8454174417        5.4770512139        9.6618311213
  H        15.4095575221        9.9363669978        4.7266534003
  H        13.6087581745       10.2209385538        5.2303707532
  H        14.9368586727       11.3964083897        5.7085122139
  H         9.9992497246       10.8646708466       10.7182671616
      57
 i =      128, time =       64.000, E =      -288.0049774912
  C        17.3312588763       10.4259552575        6.5206976350
  C        16.4267424504        9.7049561447        7.3007407457
  C        16.8322227218        9.2936383822        8.5940574950
  C        18.1354098790        9.4766591068        9.0482610501
  C        19.0898112404       10.2027870598        8.2888868839
  C        18.6709142433       10.6622179016        7.0452588279
  C        15.8123657123        8.9146701651        9.5781515560
  C        14.3896945108        9.1359439820        9.2652098402
  C        13.9844373889        9.8993675014        7.9991334122
  C        14.9559836224        9.4883926118        6.8194830872
  C        13.4687059956        8.7239556150       10.1752413199
  C        11.9633786776        8.8986358158       10.0578602264
  C        11.6331692940        9.9813816664        9.0121727132
  C        12.4572306491        9.6974926450        7.7122704948
  C        11.2424863304        7.5588594193        9.7552029480
  C        10.0992706352        7.5486819886        8.8896641092
  C         9.5165530627        8.6843022977        8.3637081771
  C        10.1134079555       10.0177214620        8.7767368909
  N         9.3387080304       10.7463721530        9.9560094274
  C         8.8390591666       12.0873829201        9.5592171124
  O        11.5033897632        9.3369759210       11.3671278226
  O        11.6986182044        6.5263895054       10.2863885622
  C         9.6318901744        6.2047223205        8.5488566397
  O        10.1529223813        5.1076046566        9.0162701496
  O         8.6474196045        8.7464522183        7.4710913369
  O        13.8127712446        8.1961983822       11.3429704113
  O        14.6819523677        8.0828730007        6.5691705586
  O        16.1532513626        8.3873379667       10.7055671366
  O        18.6038717882        8.9319757234       10.2065617598
  N         8.6114324378        6.0365223494        7.6968455708
  C         8.1703549752        9.9401020665       10.4381065135
  H        17.0709215214       10.8686576401        5.5390728067
  H        19.3889561275       11.2583114661        6.4156204961
  H         9.9035812200       10.7110101716        7.9921489748
  H        15.5119046781        7.6043661147        6.5503153391
  H        14.1915852425       11.0192599701        8.1135419251
  H        12.1015469333       10.3992514997        6.9049762630
  H        12.2343206777        8.7268969856        7.2199555259
  H        17.7735586396        8.5118092210       10.6479690596
  H        14.8395216549        8.1278638379       11.3591182757
  H         7.5698391812       10.6061265380       11.0486716262
  H         7.6600658031        9.4470513889        9.5862123258
  H         8.5255474066        9.1611896578       11.0933453462
  H         9.6527689039       12.6338345149        9.0703263003
  H         8.0206951391       11.9510639663        8.8639632234
  H         8.4352217326       12.6102452867       10.4157468750
  H         8.1970294261        5.1828601501        7.3509430626
  H         8.2950296631        6.9340820629        7.3532652246
  H        11.7391405845        8.6383274351       11.9788209334
  H        11.9942707789       10.9103633271        9.4721999435
  C        14.6989829874       10.2649484508        5.5351999901
  H        20.0927348561       10.3212537858        8.7270130005
  H        10.8435045739        5.4803333739        9.6534248129
  H        15.4084584532        9.9412145379        4.7233833713
  H        13.6014775819       10.2209667020        5.2376889991
  H        14.9342290994       11.3878659577        5.7071772253
  H         9.9987034401       10.8505624978       10.7307145875
      57
 i =      129, time =       64.500, E =      -288.0044322072
  C        17.3284008140       10.4255961074        6.5179170818
  C        16.4295534357        9.7055552184        7.3013522627
  C        16.8297875388        9.2916973565        8.5936370266
  C        18.1364048026        9.4765050573        9.0490715664
  C        19.0902508815       10.2009676639        8.2885547518
  C        18.6696292857       10.6634418857        7.0453801862
  C        15.8116511803        8.9163756500        9.5774043635
  C        14.3883500676        9.1384042065        9.2652935897
  C        13.9858359438        9.8987700514        7.9980443662
  C        14.9602203139        9.4874548957        6.8190576997
  C        13.4685437327        8.7272450592       10.1728036755
  C        11.9627891365        8.8965051054       10.0553748433
  C        11.6333946667        9.9797399194        9.0128936684
  C        12.4577815691        9.6984160530        7.7133591795
  C        11.2390808851        7.5572410347        9.7539052114
  C        10.1012546193        7.5497562644        8.8891885639
  C         9.5141499311        8.6835393946        8.3634852696
  C        10.1104997984       10.0176266668        8.7780653407
  N         9.3399500200       10.7446096725        9.9566547900
  C         8.8417346562       12.0868101183        9.5603892702
  O        11.5034928917        9.3359309332       11.3693489517
  O        11.7024022031        6.5285710006       10.2867311776
  C         9.6297313214        6.2015660687        8.5489306802
  O        10.1496293596        5.1064654395        9.0168179475
  O         8.6459437362        8.7472849733        7.4720604634
  O        13.8123502722        8.1970344677       11.3438606788
  O        14.6831069972        8.0818919683        6.5696944748
  O        16.1537109511        8.3914547456       10.7060566550
  O        18.6071274363        8.9300869974       10.2067474673
  N         8.6094568179        6.0354559251        7.6963239349
  C         8.1691783327        9.9403328142       10.4372531814
  H        17.0727675089       10.8627852887        5.5333297169
  H        19.3904861479       11.2604968416        6.4134386373
  H         9.8988188920       10.7178066618        7.9813987689
  H        15.5233517620        7.5990526718        6.5424667162
  H        14.1897717425       11.0219595085        8.1063984682
  H        12.1117829461       10.3914569081        6.9073872201
  H        12.2313098808        8.7330514835        7.2157862497
  H        17.7538209268        8.5022416836       10.6528165585
  H        14.8367885808        8.1317522838       11.3562235964
  H         7.5747719651       10.6022880283       11.0553967675
  H         7.6714904844        9.4414079683        9.5751335006
  H         8.5353617802        9.1577351962       11.0783807508
  H         9.6608488234       12.6340669699        9.0644158334
  H         8.0216885509       11.9596968611        8.8666819368
  H         8.4342827106       12.6196983940       10.4068045499
  H         8.2153709984        5.1775777764        7.3566257933
  H         8.2991372237        6.9473790852        7.3381020035
  H        11.7304035269        8.6338052852       11.9767074000
  H        11.9906108088       10.9094346362        9.4762425677
  C        14.7023266499       10.2667221110        5.5356250972
  H        20.0975297141       10.3204980146        8.7158943911
  H        10.8441417333        5.4831143898        9.6470321377
  H        15.4049463565        9.9461849425        4.7212720913
  H        13.5974631951       10.2204318236        5.2451428059
  H        14.9304688994       11.3755067458        5.7052808302
  H         9.9988788332       10.8357400456       10.7440375643
      57
 i =      130, time =       65.000, E =      -288.0034626686
  C        17.3258628454       10.4252683757        6.5152386458
  C        16.4322269459        9.7063333035        7.3018080769
  C        16.8270568318        9.2897500308        8.5933512966
  C        18.1378212659        9.4762687784        9.0500173913
  C        19.0905486243       10.1991070048        8.2881506992
  C        18.6683459158       10.6647894347        7.0452902003
  C        15.8108630164        8.9179998703        9.5765388209
  C        14.3871799493        9.1409994591        9.2652133206
  C        13.9873182796        9.8982940751        7.9969024481
  C        14.9644627403        9.4864636586        6.8187333026
  C        13.4683556500        8.7304626076       10.1705181499
  C        11.9622355324        8.8944006632       10.0529274667
  C        11.6336328833        9.9779385969        9.0136933934
  C        12.4583140987        9.6994770120        7.7142823674
  C        11.2358154095        7.5558126947        9.7526345933
  C        10.1033259748        7.5503080183        8.8888115594
  C         9.5117932451        8.6830723238        8.3631514267
  C        10.1077206032       10.0177972592        8.7794544981
  N         9.3411550128       10.7427161861        9.9572852844
  C         8.8445487995       12.0862970546        9.5613981001
  O        11.5034817000        9.3350347101       11.3713902203
  O        11.7062034518        6.5306894281       10.2871032697
  C         9.6273192769        6.1983200920        8.5487213665
  O        10.1463033745        5.1053305631        9.0173903224
  O         8.6443302706        8.7480407301        7.4729881241
  O        13.8118597199        8.1977962293       11.3447900170
  O        14.6842653905        8.0808879760        6.5702469508
  O        16.1541903725        8.3955803616       10.7065213513
  O        18.6100816444        8.9281483848       10.2069392172
  N         8.6075565070        6.0347170597        7.6958749107
  C         8.1680333827        9.9404629150       10.4363704915
  H        17.0751257459       10.8558311565        5.5292926865
  H        19.3900231806       11.2610449657        6.4128490465
  H         9.8940237688       10.7245023622        7.9690506852
  H        15.5349006404        7.5936746091        6.5344815751
  H        14.1871209747       11.0218066431        8.0998314745
  H        12.1227350211       10.3838781396        6.9112150060
  H        12.2289871524        8.7390276208        7.2134814844
  H        17.7368055300        8.4940596911       10.6565492477
  H        14.8344659211        8.1359437097       11.3530336103
  H         7.5782115085       10.5986295240       11.0618414516
  H         7.6826198118        9.4377340106        9.5653496302
  H         8.5460261862        9.1529836509       11.0643907311
  H         9.6683034625       12.6344810627        9.0591823877
  H         8.0221217104       11.9678849768        8.8682137399
  H         8.4337429617       12.6296867029       10.3992937578
  H         8.2339791757        5.1706128110        7.3625716345
  H         8.3022080076        6.9607689839        7.3219336477
  H        11.7227015299        8.6277227120       11.9764721847
  H        11.9867111082       10.9091467545        9.4796778190
  C        14.7055251082       10.2688047713        5.5359875332
  H        20.1012946943       10.3199246754        8.7039277810
  H        10.8473978027        5.4852819549        9.6428613799
  H        15.3991923455        9.9510967734        4.7202111718
  H        13.5971011034       10.2193447593        5.2526317332
  H        14.9258348337       11.3603229791        5.7029995156
  H         9.9994171361       10.8204947681       10.7574277989
      57
 i =      131, time =       65.500, E =      -288.0022691187
  C        17.3236784213       10.4249731170        6.5126815515
  C        16.4347359585        9.7072784290        7.3021014947
  C        16.8240772925        9.2878094634        8.5932102121
  C        18.1396403067        9.4759311469        9.0511090593
  C        19.0907006040       10.1972205733        8.2876492574
  C        18.6670591657       10.6662520574        7.0449891434
  C        15.8100004864        8.9195479883        9.5755518724
  C        14.3862025677        9.1437340759        9.2649619157
  C        13.9888799013        9.8979377628        7.9957046771
  C        14.9686992362        9.4854193273        6.8185063749
  C        13.4681259689        8.7335835920       10.1684201540
  C        11.9617127987        8.8923315903       10.0505332816
  C        11.6338681723        9.9759977936        9.0145645127
  C        12.4588523916        9.7006448989        7.7150743371
  C        11.2327292127        7.5545895520        9.7514079352
  C        10.1054421194        7.5503175909        8.8885114654
  C         9.5095117645        8.6829008380        8.3627277536
  C        10.1050656847       10.0182839834        8.7808305185
  N         9.3423405907       10.7407062084        9.9579435825
  C         8.8475343161       12.0858739568        9.5622218574
  O        11.5033585322        9.3342802427       11.3732445479
  O        11.7100105065        6.5327408672       10.2874990339
  C         9.6246552269        6.1950301615        8.5482281576
  O        10.1429603837        5.1041979107        9.0179978360
  O         8.6425665665        8.7487137217        7.4738626992
  O        13.8112957948        8.1984968483       11.3457371036
  O        14.6854974211        8.0798228463        6.5708237796
  O        16.1546959008        8.3997136933       10.7069623638
  O        18.6126787950        8.9261418893       10.2071523418
  N         8.6057256184        6.0344101267        7.6954834861
  C         8.1669365577        9.9404657180       10.4354255412
  H        17.0779031025       10.8478874064        5.5268295465
  H        19.3875586093       11.2599474076        6.4138682856
  H         9.8894221101       10.7303800567        7.9560296375
  H        15.5454465800        7.5888658674        6.5263998794
  H        14.1836976356       11.0188511876        8.0939050138
  H        12.1340927992       10.3770739682        6.9160039984
  H        12.2273504674        8.7445988913        7.2130299708
  H        17.7231669556        8.4876696733       10.6587825052
  H        14.8326050909        8.1403824649       11.3496733597
  H         7.5800893047       10.5951268726       11.0679914406
  H         7.6933078075        9.4361931513        9.5571148796
  H         8.5574259344        9.1469319593       11.0514766085
  H         9.6747876426       12.6348265401        9.0548638733
  H         8.0220583785       11.9754833638        8.8685409490
  H         8.4336868455       12.6401319732       10.3933467034
  H         8.2525217306        5.1616036801        7.3684713775
  H         8.3046399660        6.9730315561        7.3053049174
  H        11.7159991944        8.6201206515       11.9780502804
  H        11.9825866714       10.9094190035        9.4824677172
  C        14.7085256672       10.2711115621        5.5362973066
  H        20.1040615218       10.3195015105        8.6912543938
  H        10.8531596285        5.4867507715        9.6408628302
  H        15.3914395779        9.9558016999        4.7199602786
  H        13.6004764686       10.2177084838        5.2601120418
  H        14.9205976630       11.3434439518        5.7005298520
  H         9.9999615813       10.8049362374       10.7702488355
      57
 i =      132, time =       66.000, E =      -288.0009843267
  C        17.3218621804       10.4247046766        6.5102510284
  C        16.4370772216        9.7083862323        7.3022316069
  C        16.8208727986        9.2858733261        8.5932201298
  C        18.1418540780        9.4754706634        9.0523625383
  C        19.0906998453       10.1953063705        8.2870188367
  C        18.6657423980       10.6678250240        7.0444847841
  C        15.8090544149        8.9210379530        9.5744342036
  C        14.3854247552        9.1466347465        9.2645327842
  C        13.9905276773        9.8976837514        7.9944373288
  C        14.9729549749        9.4843138257        6.8183699093
  C        13.4678390671        8.7366124450       10.1665234623
  C        11.9612116014        8.8902884339       10.0481867155
  C        11.6340879521        9.9739232294        9.0155073221
  C        12.4594280203        9.7018977426        7.7157846421
  C        11.2298323894        7.5535741815        9.7502298316
  C        10.1075781445        7.5497723807        8.8882624882
  C         9.5073148185        8.6830184640        8.3622319697
  C        10.1025082903       10.0191338177        8.7821368441
  N         9.3435325204       10.7385759311        9.9586744320
  C         8.8507336034       12.0855667569        9.5628534398
  O        11.5031287415        9.3336385120       11.3749353891
  O        11.7138451786        6.5347384832       10.2879164693
  C         9.6217240201        6.1917119253        8.5474525837
  O        10.1395952858        5.1030581484        9.0186625795
  O         8.6406251330        8.7493042782        7.4746809174
  O        13.8106512438        8.1991550361       11.3466897176
  O        14.6868724536        8.0786563918        6.5714250240
  O        16.1552367294        8.4038866948       10.7073834577
  O        18.6149031846        8.9240398153       10.2073965349
  N         8.6039354915        6.0346040398        7.6951246752
  C         8.1658993466        9.9403134425       10.4343961997
  H        17.0810061549       10.8390229812        5.5256737646
  H        19.3831883786       11.2572909920        6.4164107397
  H         9.8851773089       10.7348601865        7.9430818933
  H        15.5541572807        7.5851097107        6.5182026280
  H        14.1795662920       11.0132729261        8.0886378949
  H        12.1456247501       10.3715751468        6.9212720376
  H        12.2263702275        8.7495674350        7.2143823246
  H        17.7132035860        8.4832842959       10.6592997862
  H        14.8312313099        8.1450547654       11.3462327158
  H         7.5804151564       10.5916796957       11.0738553949
  H         7.7034608551        9.4368650864        9.5505102332
  H         8.5694771951        9.1396465770       11.0395289230
  H         9.6800976926       12.6349051655        9.0516090401
  H         8.0216343132       11.9824357974        8.8677239700
  H         8.4342307991       12.6509845646       10.3889346216
  H         8.2709471460        5.1503513161        7.3741636081
  H         8.3067854766        6.9832460519        7.2885783477
  H        11.7101326044        8.6112308352       11.9811677022
  H        11.9782141069       10.9101527773        9.4845984515
  C        14.7113084191       10.2735585320        5.5365747983
  H        20.1059484959       10.3192007285        8.6779238409
  H        10.8612183681        5.4874396758        9.6408427247
  H        15.3819468533        9.9601646529        4.7201949955
  H        13.6074964144       10.2155040202        5.2675663399
  H        14.9150320599       11.3261090287        5.6980863446
  H        10.0002016328       10.7890520548       10.7820192542
      57
 i =      133, time =       66.500, E =      -287.9997333416
  C        17.3204638345       10.4244589107        6.5080053045
  C        16.4392054212        9.7096317222        7.3021979226
  C        16.8175286409        9.2839769566        8.5933849431
  C        18.1444108220        9.4748750148        9.0537663418
  C        19.0905350155       10.1933965767        8.2862383262
  C        18.6643829160       10.6694660474        7.0438031567
  C        15.8080321398        8.9224582773        9.5732005509
  C        14.3848653054        9.1496733725        9.2639293729
  C        13.9922361438        9.8975074148        7.9931098403
  C        14.9771759157        9.4831598933        6.8183184247
  C        13.4674871873        8.7394989799       10.1648742127
  C        11.9607321383        8.8882996156       10.0459261572
  C        11.6342764072        9.9717607268        9.0165046431
  C        12.4600628891        9.7031910194        7.7164537748
  C        11.2271874305        7.5527861239        9.7491255787
  C        10.1096690138        7.5486743807        8.8880423624
  C         9.5052521215        8.6834136909        8.3616900819
  C        10.1000717310       10.0203680406        8.7833008459
  N         9.3447302576       10.7363596717        9.9595030799
  C         8.8541141671       12.0854063975        9.5632810462
  O        11.5028040442        9.3330807994       11.3764651974
  O        11.7176575763        6.5366570280       10.2883460923
  C         9.6185714390        6.1884407924        8.5464162326
  O        10.1362695244        5.1019248313        9.0193987218
  O         8.6385153223        8.7498018564        7.4754253512
  O        13.8099319922        8.1997763932       11.3476190783
  O        14.6884200436        8.0773792184        6.5720394588
  O        16.1558101676        8.4080577123       10.7077786628
  O        18.6167099008        8.9218585189       10.2076721567
  N         8.6021841708        6.0353268002        7.6947741593
  C         8.1649568164        9.9399803587       10.4332973719
  H        17.0842652692       10.8295070878        5.5254845359
  H        19.3772074848       11.2533093590        6.4202391120
  H         9.8815000739       10.7373959795        7.9310855436
  H        15.5602664532        7.5828231877        6.5100245717
  H        14.1748938082       11.0055004259        8.0841541693
  H        12.1568832631       10.3680132127        6.9264131169
  H        12.2260264910        8.7536348455        7.2174408767
  H        17.7072492014        8.4810979745       10.6579831536
  H        14.8303863563        8.1498660446       11.3428559146
  H         7.5792456291       10.5882107360       11.0793003605
  H         7.7127577940        9.4397535906        9.5456398064
  H         8.5818111618        9.1314329740       11.0285833413
  H         9.6840242761       12.6345725463        9.0495717454
  H         8.0210540524       11.9885749952        8.8659019429
  H         8.4355108288       12.6619358547       10.3860189594
  H         8.2889862772        5.1371532141        7.3794899506
  H         8.3088799505        6.9905178382        7.2723646895
  H        11.7050042900        8.6016477944       11.9853292041
  H        11.9736514463       10.9112254368        9.4860180234
  C        14.7138097107       10.2760010061        5.5368417113
  H        20.1070897357       10.3190082437        8.6642439592
  H        10.8711099667        5.4872590239        9.6425219584
  H        15.3712108164        9.9639487420        4.7205216608
  H        13.6177431533       10.2127422669        5.2748030277
  H        14.9095522111       11.3100883643        5.6959606868
  H         9.9998915997       10.7731375667       10.7921166033
      57
 i =      134, time =       67.000, E =      -287.9986732184
  C        17.3195060882       10.4242252459        6.5059740715
  C        16.4411105576        9.7110041232        7.3020057438
  C        16.8140885465        9.2821304775        8.5937049958
  C        18.1472845774        9.4741277982        9.0553203553
  C        19.0901925158       10.1914955318        8.2852788913
  C        18.6629401679       10.6711461032        7.0429728488
  C        15.8069273461        8.9238165527        9.5718545853
  C        14.3845280141        9.1528595436        9.2631527652
  C        13.9940004901        9.8973686068        7.9917144970
  C        14.9813663525        9.4819559914        6.8183432226
  C        13.4670620834        8.7422371855       10.1634879178
  C        11.9602677782        8.8863651935       10.0437576285
  C        11.6344217985        9.9695292374        9.0175518132
  C        12.4607850889        9.7045005820        7.7171310011
  C        11.2248137715        7.5522273591        9.7481027891
  C        10.1116794980        7.5470256935        8.8878246586
  C         9.5033410476        8.6840724320        8.3611195471
  C        10.0977465159       10.0220055971        8.7842788985
  N         9.3459442705       10.7340619067        9.9604565063
  C         8.8576723119       12.0854166202        9.5635099002
  O        11.5023940017        9.3325625349       11.3778661928
  O        11.7214496976        6.5384972647       10.2887840093
  C         9.6152109652        6.1852444955        8.5451372890
  O        10.1329993605        5.1007964797        9.0202311221
  O         8.6362223246        8.7502049300        7.4760920364
  O        13.8091370072        8.2003748995       11.3485106854
  O        14.6901712939        8.0759768630        6.5726644010
  O        16.1564186401        8.4122431322       10.7081461704
  O        18.6180962437        8.9195895819       10.2079797326
  N         8.6004400282        6.0365681793        7.6943981796
  C         8.1641326962        9.9394409050       10.4321460336
  H        17.0875408626       10.8195161996        5.5258254398
  H        19.3699747046       11.2483011624        6.4250423543
  H         9.8785024248       10.7376478293        7.9206013712
  H        15.5634009483        7.5822105468        6.5018801660
  H        14.1698172830       10.9960401179        8.0805056653
  H        12.1676024281       10.3668785639        6.9309248479
  H        12.2262761183        8.7565868069        7.2220974797
  H        17.7053735820        8.4811504927       10.6548200178
  H        14.8300759732        8.1547917935       11.3396283325
  H         7.5766975859       10.5845638243       11.0842481926
  H         7.7209886267        9.4447933874        9.5424040403
  H         8.5941731032        9.1225788332       11.0184526604
  H         9.6865396322       12.6337476490        9.0487927954
  H         8.0205611917       11.9938505942        8.8632596593
  H         8.4376849499       12.6727786241       10.3844180934
  H         8.3067273880        5.1224543647        7.3844723609
  H         8.3111124249        6.9943260422        7.2569619088
  H        11.7004166126        8.5919630920       11.9899871467
  H        11.9689006404       10.9125185140        9.4867127983
  C        14.7160178037       10.2783217328        5.5371291713
  H        20.1076880126       10.3189120648        8.6503467563
  H        10.8824046246        5.4861574594        9.6455638621
  H        15.3596454861        9.9669724570        4.7205088545
  H        13.6306780400       10.2093954146        5.2817018270
  H        14.9045056027       11.2969955553        5.6944209351
  H         9.9988755565       10.7572818914       10.8001916259
      57
 i =      135, time =       67.500, E =      -287.9980195704
  C        17.3190113568       10.4239914714        6.5041892617
  C        16.4427856779        9.7124936034        7.3016631298
  C        16.8105948987        9.2803443849        8.5941780351
  C        18.1504498106        9.4732136316        9.0570205211
  C        19.0896563309       10.1896046080        8.2841118513
  C        18.6613632796       10.6728303541        7.0420289844
  C        15.8057318533        8.9251192335        9.5704030897
  C        14.3844134987        9.1562039169        9.2622058353
  C        13.9958159908        9.8972165225        7.9902425037
  C        14.9855331639        9.4807002608        6.8184351643
  C        13.4665584316        8.7448246258       10.1623761174
  C        11.9598116641        8.8844840675       10.0416862766
  C        11.6345131892        9.9672465540        9.0186447409
  C        12.4616197135        9.7058097267        7.7178589106
  C        11.2227276785        7.5518973803        9.7471670179
  C        10.1135765460        7.5448298663        8.8875827998
  C         9.5015953521        8.6849793483        8.3605347860
  C        10.0955248556       10.0240552584        8.7850385813
  N         9.3471800745       10.7316844907        9.9615539830
  C         8.8613956675       12.0856179996        9.5635518044
  O        11.5019066025        9.3320375440       11.3791725538
  O        11.7252250845        6.5402589084       10.2892265912
  C         9.6116596046        6.1821469585        8.5436379353
  O        10.1297976262        5.0996705026        9.0211853047
  O         8.6337309533        8.7505127565        7.4766794850
  O        13.8082659602        8.2009641397       11.3493517655
  O        14.6921421498        8.0744442706        6.5732984679
  O        16.1570626634        8.4164643308       10.7084824503
  O        18.6190675124        8.9172255935       10.2083180653
  N         8.5986680407        6.0382870936        7.6939606063
  C         8.1634526921        9.9386716493       10.4309710594
  H        17.0906925461       10.8092301896        5.5262169799
  H        19.3619460312       11.2426450052        6.4304216268
  H         9.8762574302       10.7354095060        7.9120438863
  H        15.5634516589        7.5833222831        6.4937622827
  H        14.1644899928       10.9855188780        8.0777459046
  H        12.1775682797       10.3685553008        6.9343998648
  H        12.2270747519        8.7582378421        7.2282377599
  H        17.7075753723        8.4834154630       10.6498671936
  H        14.8302936729        8.1598186631       11.3366203312
  H         7.5729214742       10.5805598053       11.0886030726
  H         7.7279190110        9.4518648903        9.5406036319
  H         8.6062828933        9.1134074727       11.0089160332
  H         9.6877181696       12.6324093605        9.0492513717
  H         8.0204232392       11.9982288272        8.8600128497
  H         8.4409209788       12.6832811274       10.3839020261
  H         8.3243284321        5.1069246859        7.3892079344
  H         8.3136030615        6.9943416575        7.2425708950
  H        11.6961785308        8.5827906987       11.9945832456
  H        11.9639653400       10.9139178758        9.4866767039
  C        14.7179392117       10.2804134546        5.5374735955
  H        20.1079681758       10.3189054961        8.6363539423
  H        10.8946547790        5.4841190023        9.6496231991
  H        15.3476689564        9.9690622509        4.7197154390
  H        13.6455786838       10.2054196608        5.2881174825
  H        14.9002095548       11.2883388667        5.6937152763
  H         9.9970850050       10.7415730815       10.8060134215
      57
 i =      136, time =       68.000, E =      -287.9980288593
  C        17.3190070401       10.4237496791        6.5027145120
  C        16.4441961314        9.7140614431        7.3011886024
  C        16.8071566418        9.2786636804        8.5947888180
  C        18.1538182843        9.4721375160        9.0588245978
  C        19.0889215192       10.1877589542        8.2827339456
  C        18.6596246880       10.6744470321        7.0410305697
  C        15.8044596350        8.9263468876        9.5688848123
  C        14.3845197328        9.1596518318        9.2611129784
  C        13.9976427320        9.8969949151        7.9887133752
  C        14.9896047913        9.4794154531        6.8185826176
  C        13.4659843604        8.7472131070       10.1615662073
  C        11.9593654700        8.8826902923       10.0397558387
  C        11.6345389483        9.9649735854        9.0197582350
  C        12.4625698160        9.7070864943        7.7186532807
  C        11.2209806721        7.5517978291        9.7463393887
  C        10.1152937324        7.5421381086        8.8872954972
  C         9.5000573693        8.6860989008        8.3599576358
  C        10.0934431760       10.0264729156        8.7855455867
  N         9.3484139399       10.7292738466        9.9627841974
  C         8.8651926067       12.0860211415        9.5634250864
  O        11.5013572085        9.3314729345       11.3803913728
  O        11.7289155458        6.5419068625       10.2896617120
  C         9.6080075182        6.1792279958        8.5419744725
  O        10.1267333645        5.0985645219        9.0222664107
  O         8.6310767286        8.7507201360        7.4771785557
  O        13.8073367253        8.2015462477       11.3501151774
  O        14.6942934303        8.0728165077        6.5739296918
  O        16.1577281044        8.4206640409       10.7087761599
  O        18.6196208162        8.9148067384       10.2086776461
  N         8.5968676907        6.0403827245        7.6934351091
  C         8.1629554388        9.9376693084       10.4298326150
  H        17.0935293023       10.7990167813        5.5261695057
  H        19.3538152542       11.2368959145        6.4358006637
  H         9.8748382134       10.7306659473        7.9058338201
  H        15.5605973415        7.5860213928        6.4857917151
  H        14.1591813988       10.9748706232        8.0759748332
  H        12.1864495053       10.3732170427        6.9365237771
  H        12.2283611907        8.7584263816        7.2356182518
  H        17.7137111304        8.4877411925       10.6433579814
  H        14.8310109869        8.1648458050       11.3339437304
  H         7.5681720041       10.5760911678       11.0921821992
  H         7.7331718667        9.4606492185        9.5399721275
  H         8.6176193055        9.1044229134       10.9999237833
  H         9.6877214661       12.6306255916        9.0508475502
  H         8.0209103669       12.0016115743        8.8564570246
  H         8.4453125114       12.6930036852       10.3842211187
  H         8.3416258944        5.0916748536        7.3937405385
  H         8.3163591227        6.9904341253        7.2295659715
  H        11.6922031484        8.5748648907       11.9985236449
  H        11.9589501077       10.9152919898        9.4859197763
  C        14.7195684516       10.2821586129        5.5379089087
  H        20.1081544405       10.3189843156        8.6226436331
  H        10.9071812801        5.4812176394        9.6542869040
  H        15.3359080070        9.9700364125        4.7177513658
  H        13.6612470639       10.2008372817        5.2937637157
  H        14.8969846658       11.2854146669        5.6940393072
  H         9.9945792005       10.7264002993       10.8093795354
      57
 i =      137, time =       68.500, E =      -287.9988107797
  C        17.3195067131       10.4234879575        6.5015673541
  C        16.4453486080        9.7157037794        7.3005954702
  C        16.8038007009        9.2770927368        8.5955302924
  C        18.1573754167        9.4708853285        9.0607250707
  C        19.0879720856       10.1859478543        8.2811178124
  C        18.6576564530       10.6759616040        7.0400165318
  C        15.8030961379        8.9275087763        9.5673082670
  C        14.3848388202        9.1632253347        9.2598789228
  C        13.9994832882        9.8966397674        7.9871125704
  C        14.9936066998        9.4780956099        6.8187761260
  C        13.4653396677        8.7494167297       10.1610563972
  C        11.9589203093        8.8809743618       10.0379620772
  C        11.6344902521        9.9627170972        9.0208923458
  C        12.4636511460        9.7083406306        7.7195300303
  C        11.2195736279        7.5519199042        9.7456177330
  C        10.1168113388        7.5389519525        8.8869370368
  C         9.4987244610        8.6874159468        8.3593922480
  C        10.0914891700       10.0292515235        8.7857945368
  N         9.3496452401       10.7268204205        9.9641523241
  C         8.8690538488       12.0866351935        9.5631541045
  O        11.5007467374        9.3308304577       11.3815541100
  O        11.7325406209        6.5434452909       10.2900874966
  C         9.6042656928        6.1764932504        8.5401713260
  O        10.1237963835        5.0974687351        9.0234992413
  O         8.6282428958        8.7508297382        7.4775966745
  O        13.8063478780        8.2021363133       11.3507946481
  O        14.6966159529        8.0711028329        6.5745629040
  O        16.1584135914        8.4248848123       10.7090224712
  O        18.6197835664        8.9123209536       10.2090546993
  N         8.5950011485        6.0427795048        7.6927898443
  C         8.1626632964        9.9364173882       10.4287681946
  H        17.0959540752       10.7889758821        5.5252511951
  H        19.3461289880       11.2315083127        6.4406928977
  H         9.8742293572       10.7234774933        7.9020484834
  H        15.5552806196        7.5900468024        6.4778670317
  H        14.1540411303       10.9648350796        8.0752252728
  H        12.1942230276       10.3808822040        6.9372546146
  H        12.2300989210        8.7570899081        7.2441439296
  H        17.7235999216        8.4939563485       10.6354854608
  H        14.8321935748        8.1698975415       11.3316256701
  H         7.5626264818       10.5709658572       11.0949085624
  H         7.7365212714        9.4709547515        9.5401281642
  H         8.6279500228        9.0958866171       10.9912197955
  H         9.6868314414       12.6284897408        9.0534344238
  H         8.0222704734       12.0040127604        8.8528064806
  H         8.4510101567       12.7017595352       10.3851187586
  H         8.3588365782        5.0774838382        7.3982214229
  H         8.3193854979        6.9826322062        7.2178916188
  H        11.6883427578        8.5685989394       12.0014194773
  H        11.9538523403       10.9165584158        9.4844636554
  C        14.7209695267       10.2835336306        5.5384797541
  H        20.1084572214       10.3191446018        8.6092510400
  H        10.9196226997        5.4775250256        9.6592718505
  H        15.3246550941        9.9698057868        4.7142849404
  H        13.6766938019       10.1955672047        5.2984902825
  H        14.8949383237       11.2887417833        5.6954726729
  H         9.9914618616       10.7117869569       10.8103485057
      57
 i =      138, time =       69.000, E =      -288.0001949060
  C        17.3205113384       10.4232024248        6.5007804643
  C        16.4462282700        9.7173839337        7.2999112894
  C        16.8006207683        9.2756686413        8.5963782385
  C        18.1610355434        9.4694701163        9.0626716806
  C        19.0868139759       10.1841956448        8.2792721591
  C        18.6554314392       10.6773107144        7.0390438969
  C        15.8016538103        8.9285892030        9.5657165278
  C        14.3853539545        9.1668731466        9.2585352929
  C        14.0013040406        9.8960953812        7.9854583430
  C        14.9974830917        9.4767619170        6.8190026451
  C        13.4646403365        8.7514064565       10.1608529408
  C        11.9584763919        8.8793621028       10.0363374330
  C        11.6343597435        9.9605281049        9.0220239420
  C        12.4648509770        9.7095675336        7.7204695946
  C        11.2185347617        7.5522497597        9.7450135561
  C        10.1180813856        7.5353373459        8.8864904835
  C         9.4976170898        8.6888887622        8.3588495818
  C        10.0896933466       10.0323183732        8.7857860370
  N         9.3508430314       10.7243637893        9.9656271212
  C         8.8728910638       12.0874502378        9.5627724723
  O        11.5000849669        9.3300938082       11.3826606455
  O        11.7360468648        6.5448458646       10.2904933523
  C         9.6005228171        6.1740022031        8.5382911198
  O        10.1210311353        5.0963943514        9.0248809320
  O         8.6252661101        8.7508423496        7.4779357658
  O        13.8053186883        8.2027375604       11.3513712069
  O        14.6990390878        8.0693560581        6.5751926521
  O        16.1591019344        8.4290857723       10.7092108462
  O        18.6195888958        8.9098103084       10.2094346112
  N         8.5930744498        6.0453463102        7.6920135719
  C         8.1626030757        9.9349287269       10.4278372897
  H        17.0978518270       10.7793659435        5.5231455294
  H        19.3395749832       11.2270320656        6.4445254021
  H         9.8743939287       10.7141676901        7.9007004129
  H        15.5482952918        7.5949186935        6.4700078534
  H        14.1493165530       10.9563410830        8.0755399399
  H        12.2007801956       10.3912186845        6.9367317576
  H        12.2322265405        8.7542600436        7.2535610946
  H        17.7367396350        8.5016816671       10.6266876436
  H        14.8337744614        8.1749033879       11.3297265019
  H         7.5565710329       10.5651159164       11.0966652169
  H         7.7376726589        9.4823648221        9.5406421875
  H         8.6368563300        9.0881789587       10.9827537802
  H         9.6854273981       12.6261877921        9.0567641569
  H         8.0246895058       12.0054042623        8.8493272132
  H         8.4580239081       12.7092087718       10.3863479999
  H         8.3757790163        5.0653542200        7.4026799064
  H         8.3225681014        6.9712716313        7.2076297966
  H        11.6845707925        8.5643921970       12.0029479403
  H        11.9487807830       10.9176303673        9.4823715448
  C        14.7222000496       10.2845398786        5.5392190633
  H        20.1090396782       10.3193771713        8.5964581766
  H        10.9314129464        5.4732248961        9.6642386957
  H        15.3143470281        9.9683430524        4.7091697084
  H        13.6905524707       10.1896288195        5.3020510131
  H        14.8940902528       11.2980898730        5.6979476188
  H         9.9879789240       10.6980480368       10.8090767286
      57
 i =      139, time =       69.500, E =      -288.0017683930
  C        17.3220311953       10.4228868517        6.5003506715
  C        16.4468467674        9.7191025781        7.2991519785
  C        16.7976345435        9.2743945887        8.5973236236
  C        18.1647942428        9.4678780666        9.0646530571
  C        19.0854352820       10.1824849314        8.2771726304
  C        18.6528845747       10.6784707858        7.0381397799
  C        15.8001142122        8.9295970078        9.5641192806
  C        14.3860537845        9.1706230261        9.2570876443
  C        14.0031143385        9.8953053475        7.9837337695
  C        15.0012667852        9.4754065398        6.8192539382
  C        13.4638905539        8.7532030881       10.1609496033
  C        11.9580241380        8.8778421781       10.0348754973
  C        11.6341391613        9.9584057716        9.0231549041
  C        12.4661754783        9.7107995283        7.7214563974
  C        11.2178610652        7.5527744427        9.7445216278
  C        10.1190918197        7.5312871816        8.8859324228
  C         9.4967227437        8.6905057612        8.3583239838
  C        10.0880464541       10.0356546761        8.7855367673
  N         9.3519987441       10.7218885677        9.9671999851
  C         8.8767042950       12.0884640728        9.5623099543
  O        11.4993643548        9.3292418455       11.3837276024
  O        11.7394625362        6.5461135015       10.2908781412
  C         9.5967848364        6.1717527851        8.5363565815
  O        10.1184124168        5.0953273917        9.0264341141
  O         8.6221217332        8.7507609969        7.4782092960
  O        13.8042466730        8.2033656125       11.3518416850
  O        14.7015323037        8.0675978622        6.5758305935
  O        16.1597895559        8.4333217539       10.7093357468
  O        18.6190845503        8.9072666746       10.2098062888
  N         8.5910590519        6.0480034793        7.6910902240
  C         8.1627928796        9.9331901980       10.4270720740
  H        17.0991996669       10.7701667418        5.5196482471
  H        19.3345936108       11.2238332423        6.4469010997
  H         9.8752502572       10.7030072407        7.9015801983
  H        15.5405212957        7.6001333059        6.4620123833
  H        14.1451239182       10.9500054763        8.0769377172
  H        12.2062407987       10.4039012662        6.9352773604
  H        12.2347349548        8.7500037660        7.2638269672
  H        17.7526787996        8.5105798578       10.6173297897
  H        14.8357089428        8.1799121251       11.3282435610
  H         7.5501525965       10.5583868939       11.0974189522
  H         7.7364133633        9.4947014191        9.5410796045
  H         8.6441808515        9.0814219241       10.9743194975
  H         9.6839294103       12.6238962265        9.0606115239
  H         8.0283406955       12.0058133311        8.8461696338
  H         8.4664644229       12.7152396776       10.3877268875
  H         8.3925996007        5.0558496092        7.4071969867
  H         8.3258036739        6.9566582433        7.1984963189
  H        11.6808173692        8.5623556253       12.0029812883
  H        11.9437385087       10.9184724348        9.4796842375
  C        14.7233619643       10.2852560288        5.5401681701
  H        20.1100149833       10.3196723295        8.5842208719
  H        10.9423140101        5.4684436275        9.6690045305
  H        15.3050695204        9.9656783199        4.7023207723
  H        13.7018433042       10.1829250552        5.3043216841
  H        14.8942997181       11.3126818181        5.7013193128
  H         9.9843789122       10.6851664582       10.8058457301
      57
 i =      140, time =       70.000, E =      -288.0029685965
  C        17.3240362574       10.4225463874        6.5002728285
  C        16.4472014867        9.7208191285        7.2983533981
  C        16.7949311204        9.2733058022        8.5983334661
  C        18.1685571185        9.4661350337        9.0666066475
  C        19.0838621960       10.1808390287        8.2748493835
  C        18.6500252435       10.6794004403        7.0373414106
  C        15.7984965020        8.9305156298        9.5625658584
  C        14.3869085122        9.1744102545        9.2555783338
  C        14.0048818928        9.8942466781        7.9819651965
  C        15.0048973860        9.4740551251        6.8195160499
  C        13.4631151214        8.7547841172       10.1613368493
  C        11.9575651248        8.8764415218       10.0336064532
  C        11.6338257844        9.9563995238        9.0242590971
  C        12.4675946774        9.7120444128        7.7224393426
  C        11.2175660047        7.5534664043        9.7441480362
  C        10.1198081413        7.5268916451        8.8852549188
  C         9.4960479157        8.6922163902        8.3578185387
  C        10.0865833592       10.0391519636        8.7850805906
  N         9.3530710684       10.7194399337        9.9688165964
  C         8.8804056240       12.0896441648        9.5618085207
  O        11.4985913921        9.3282843518       11.3847358929
  O        11.7427338211        6.5472218963       10.2912314136
  C         9.5931488535        6.1697977246        8.5344373911
  O        10.1159755166        5.0942795872        9.0281417173
  O         8.6188625417        8.7505903804        7.4784263873
  O        13.8031557651        8.2040199539       11.3521920477
  O        14.7039967320        8.0658972699        6.5764757300
  O        16.1604547587        8.4375449851       10.7093888145
  O        18.6183457518        8.9047512403       10.2101425773
  N         8.5889833566        6.0506062493        7.6900378135
  C         8.1632422367        9.9312316905       10.4265152745
  H        17.0999846034       10.7615251621        5.5147968394
  H        19.3316060539       11.2222407743        6.4474881457
  H         9.8766639924       10.6906453950        7.9043134244
  H        15.5331669285        7.6049850920        6.4538312124
  H        14.1416558415       10.9464317279        8.0793891231
  H        12.2106277829       10.4181714070        6.9333671671
  H        12.2375674782        8.7445558218        7.2746680385
  H        17.7703302301        8.5199761457       10.6081330255
  H        14.8379021932        8.1848552412       11.3272004771
  H         7.5436527701       10.5508238536       11.0971501177
  H         7.7325883690        9.5075151406        9.5410286561
  H         8.6496268792        9.0758241551       10.9659585910
  H         9.6828318266       12.6218708798        9.0646363607
  H         8.0332566312       12.0052587030        8.8435189132
  H         8.4762056108       12.7196353975       10.3890948843
  H         8.4089771470        5.0496026885        7.4116874781
  H         8.3288530154        6.9396141591        7.1903109754
  H        11.6771460631        8.5624915012       12.0015283260
  H        11.9388595603       10.9190532121        9.4765183914
  C        14.7245287448       10.2857741570        5.5413352435
  H        20.1114053989       10.3200073380        8.5727659623
  H        10.9518684606        5.4634371914        9.6733098551
  H        15.2970287029        9.9619717332        4.6939721322
  H        13.7094862844       10.1755378869        5.3051643399
  H        14.8953382819       11.3309352186        5.7052801391
  H         9.9810619619       10.6734311525       10.8011095244
      57
 i =      141, time =       70.500, E =      -288.0033213914
  C        17.3265426211       10.4221795799        6.5005192087
  C        16.4473068825        9.7225455996        7.2975292127
  C        16.7925103627        9.2724015130        8.5994034784
  C        18.1723448859        9.4642178944        9.0685273686
  C        19.0820823808       10.1792293830        8.2722704147
  C        18.6468005343       10.6801051994        7.0366441820
  C        15.7967732349        8.9313578470        9.5610573342
  C        14.3879095315        9.1782824148        9.2540070594
  C        14.0066315870        9.8928900530        7.9801283233
  C        15.0084262484        9.4726930610        6.8197830177
  C        13.4623178611        8.7561797076       10.1620097800
  C        11.9570875031        8.8751436706       10.0325191730
  C        11.6334096226        9.9544944080        9.0253437441
  C        12.4691173243        9.7133489868        7.7233908421
  C        11.2176462898        7.5543135619        9.7438843715
  C        10.1202260910        7.5221144648        8.8844341281
  C         9.4955714688        8.6940199755        8.3573173394
  C        10.0852948776       10.0427958454        8.7844534316
  N         9.3540491891       10.7169890656        9.9704641895
  C         8.8840293338       12.0909856986        9.5612950643
  O        11.4977469503        9.3272147605       11.3856888147
  O        11.7459098291        6.5481818900       10.2915541745
  C         9.5895994007        6.1681247509        8.5325440254
  O        10.1136757991        5.0932307468        9.0300336127
  O         8.6154464236        8.7503312262        7.4786055570
  O        13.8020376394        8.2047188850       11.3524219400
  O        14.7064080322        8.0642708859        6.5771486510
  O        16.1610954689        8.4418355537       10.7093654807
  O        18.6174493410        8.9022574613       10.2104184785
  N         8.5868221392        6.0530902528        7.6888581380
  C         8.1639630085        9.9290277119       10.4261758693
  H        17.1002722161       10.7532628955        5.5086708620
  H        19.3307086950       11.2223464521        6.4461774713
  H         9.8784999363       10.6774865105        7.9084223565
  H        15.5272359249        7.6089127534        6.4451395060
  H        14.1389525359       10.9458216627        8.0828951768
  H        12.2141356425       10.4335947306        6.9314884239
  H        12.2407584636        8.7380680251        7.2861424390
  H        17.7887907239        8.5293322625       10.5996836974
  H        14.8403183120        8.1898180487       11.3265724383
  H         7.5371321894       10.5423012324       11.0958908274
  H         7.7260289582        9.5207831443        9.5401655257
  H         8.6531459999        9.0713163021       10.9575029493
  H         9.6825944797       12.6203042576        9.0686142821
  H         8.0395345290       12.0037638593        8.8414215840
  H         8.4873553094       12.7223935995       10.3903947868
  H         8.4250392975        5.0468020961        7.4161444209
  H         8.3315178242        6.9206676512        7.1824978227
  H        11.6735476251        8.5646015925       11.9987216923
  H        11.9341345574       10.9193882148        9.4729147798
  C        14.7257936755       10.2862168458        5.5427440978
  H        20.1131958909       10.3203620048        8.5619335493
  H        10.9599753337        5.4583173739        9.6770680033
  H        15.2900632127        9.9573525766        4.6842823673
  H        13.7130161893       10.1673723038        5.3045639990
  H        14.8969499933       11.3515240959        5.7095889557
  H         9.9783732899       10.6627429070       10.7952863699
      57
 i =      142, time =       71.000, E =      -288.0025193578
  C        17.3295170615       10.4217940812        6.5010499572
  C        16.4471727495        9.7242596392        7.2967105336
  C        16.7904238649        9.2717027530        8.6005083871
  C        18.1761021342        9.4621400691        9.0703691134
  C        19.0801217845       10.1776602917        8.2694556350
  C        18.6432386425       10.6805884511        7.0360423957
  C        15.7949516317        8.9321188144        9.5596241187
  C        14.3890285313        9.1822075397        9.2524067765
  C        14.0083552099        9.8912529008        7.9782379257
  C        15.0118299103        9.4713340680        6.8200436163
  C        13.4615202559        8.7573892414       10.1629528227
  C        11.9565893707        8.8739616874       10.0316282132
  C        11.6328880394        9.9527148090        9.0263930193
  C        12.4707218267        9.7147326635        7.7242619376
  C        11.2181026073        7.5552862633        9.7437285987
  C        10.1203308136        7.5170115797        8.8834629861
  C         9.4952832879        8.6958797437        8.3568121887
  C        10.0842043912       10.0464917280        8.7837129727
  N         9.3548986906       10.7145577988        9.9720922175
  C         8.8875458768       12.0924557083        9.5608043796
  O        11.4968248385        9.3260571065       11.3865598996
  O        11.7489741628        6.5489835545       10.2918403104
  C         9.5861940959        6.1667604295        8.5307251788
  O        10.1115158324        5.0921825787        9.0321025516
  O         8.6118987771        8.7499875359        7.4787624964
  O        13.8009069332        8.2054671009       11.3525250177
  O        14.7087008295        8.0627641988        6.5778573300
  O        16.1616956949        8.4461863916       10.7092619835
  O        18.6165087597        8.8998392067       10.2105931214
  N         8.5846002767        6.0553404762        7.6875885744
  C         8.1649487281        9.9265924904       10.4260564739
  H        17.1001545706       10.7453344131        5.5016018578
  H        19.3318294060       11.2240919225        6.4430465989
  H         9.8805606471       10.6642893813        7.9132201229
  H        15.5237479106        7.6113378709        6.4357737079
  H        14.1370866959       10.9481592869        8.0873725319
  H        12.2168750517       10.4494089309        6.9301753746
  H        12.2442923353        8.7308576459        7.2980941796
  H        17.8064548155        8.5377826589       10.5929002015
  H        14.8428695840        8.1947857665       11.3263488109
  H         7.5307564008       10.5328959217       11.0937275798
  H         7.7167293638        9.5342821285        9.5382921277
  H         8.6546370780        9.0678477012       10.9490006301
  H         9.6836673895       12.6194083922        9.0722576683
  H         8.0471022020       12.0013710515        8.8399239012
  H         8.4997792039       12.7234826408       10.3916071501
  H         8.4405302977        5.0475375145        7.4204111257
  H         8.3334894380        6.9008798498        7.1745134875
  H        11.6701255235        8.5683134786       11.9948677705
  H        11.9296594286       10.9195044568        9.4689903369
  C        14.7271980281       10.2866903688        5.5443753639
  H        20.1152733007       10.3207022865        8.5517747813
  H        10.9663771002        5.4532931319        9.6801332492
  H        15.2840887084        9.9520796647        4.6737132395
  H        13.7122367137       10.1585356374        5.3025844217
  H        14.8988476527       11.3727139842        5.7139159922
  H         9.9767540561       10.6532262672       10.7889464675
      57
 i =      143, time =       71.500, E =      -288.0007145985
  C        17.3328881826       10.4214014093        6.5018065736
  C        16.4468156132        9.7259266129        7.2959352331
  C        16.7887306637        9.2712324518        8.6016139253
  C        18.1797453894        9.4599335146        9.0720731455
  C        19.0780294325       10.1761472298        8.2664539205
  C        18.6394223149       10.6808685442        7.0355180346
  C        15.7930570684        8.9327899905        9.5583040680
  C        14.3902253085        9.1861204134        9.2508249326
  C        14.0100340775        9.8893935458        7.9763273129
  C        15.0150594742        9.4700031355        6.8202847011
  C        13.4607511551        8.7584065446       10.1641367921
  C        11.9560731534        8.8729173385       10.0309526497
  C        11.6322648332        9.9510958625        9.0273828582
  C        12.4723730619        9.7161983949        7.7250014882
  C        11.2189244746        7.5563429902        9.7436769435
  C        10.1201153083        7.5116859108        8.8823472626
  C         9.4951700163        8.6977430016        8.3562958830
  C        10.0833431824       10.0501094173        8.7829337768
  N         9.3555810076       10.7121872080        9.9736363073
  C         8.8909144078       12.0940064832        9.5603700258
  O        11.4958246329        9.3248554308       11.3873085082
  O        11.7518899149        6.5496147148       10.2920824628
  C         9.5830121387        6.1657366229        8.5290400740
  O        10.1095117993        5.0911454044        9.0343210778
  O         8.6082758154        8.7495667614        7.4789134388
  O        13.7997877481        8.2062627522       11.3524974104
  O        14.7108135950        8.0614206480        6.5786020766
  O        16.1622353225        8.4505543589       10.7090785818
  O        18.6156599869        8.8975738742       10.2106195237
  N         8.5823667766        6.0572350352        7.6862896515
  C         8.1661708613        9.9239619150       10.4261375695
  H        17.0997633739       10.7377250193        5.4941029768
  H        19.3346454073       11.2272143979        6.4384063342
  H         9.8826053023       10.6519863721        7.9178530929
  H        15.5234045663        7.6118654444        6.4256810601
  H        14.1360991683       10.9530892712        8.0926536817
  H        12.2189372728       10.4647365634        6.9299216946
  H        12.2481251258        8.7233418856        7.3102691020
  H        17.8213569745        8.5443351701       10.5888160677
  H        14.8454466745        8.1997049490       11.3265085426
  H         7.5247099063       10.5228168281       11.0908246977
  H         7.7048958381        9.5477503471        9.5353940688
  H         8.6540766285        9.0652835276       10.9406113653
  H         9.6863982579       12.6193435033        9.0753005768
  H         8.0557428579       11.9981610813        8.8390208291
  H         8.5131862337       12.7229459821       10.3927702752
  H         8.4550461011        5.0516134527        7.4242483884
  H         8.3344293343        6.8816021041        7.1657801989
  H        11.6670403628        8.5730528398       11.9904436671
  H        11.9255657242       10.9194525223        9.4649066594
  C        14.7287354685       10.2872784752        5.5461753015
  H        20.1174470855       10.3209862638        8.5423939473
  H        10.9708205258        5.4485926880        9.6823673234
  H        15.2789950223        9.9464960355        4.6629119133
  H        13.7074639067       10.1492714383        5.2994236734
  H        14.9007442784       11.3927202078        5.7179197245
  H         9.9766400232       10.6450468840       10.7827280546
      57
 i =      144, time =       72.000, E =      -287.9984957519
  C        17.3366120850       10.4210069351        6.5027299738
  C        16.4462541118        9.7275357053        7.2952298157
  C        16.7874552428        9.2710018817        8.6027010528
  C        18.1832413002        9.4576036226        9.0736077213
  C        19.0758335413       10.1746848913        8.2632817004
  C        18.6354088371       10.6809835597        7.0350333482
  C        15.7910945667        8.9333754013        9.5571105122
  C        14.3914723924        9.1900045785        9.2492897705
  C        14.0116738523        9.8873708420        7.9744086309
  C        15.0181103694        9.4687080553        6.8204967569
  C        13.4600292754        8.7592434176       10.1655408422
  C        11.9555357230        8.8720171526       10.0304983940
  C        11.6315390738        9.9496474647        9.0283030621
  C        12.4740575392        9.7177599210        7.7255777625
  C        11.2201027515        7.5574520309        9.7437215910
  C        10.1195806662        7.5061787100        8.8810846472
  C         9.4952111274        8.6995804241        8.3557530183
  C        10.0827275643       10.0535661493        8.7821847612
  N         9.3560737668       10.7098866747        9.9750569606
  C         8.8941575178       12.0956097449        9.5600117709
  O        11.4947326239        9.3236466331       11.3879006796
  O        11.7546618261        6.5500768970       10.2922775657
  C         9.5800840014        6.1650638496        8.5275203511
  O        10.1076504227        5.0901168907        9.0366858865
  O         8.6045897009        8.7490717691        7.4790770557
  O        13.7986901253        8.2071118906       11.3523387525
  O        14.7127448161        8.0602457135        6.5793876459
  O        16.1627031281        8.4549500782       10.7088177197
  O        18.6150225647        8.8955042028       10.2104559477
  N         8.5801446660        6.0587008440        7.6850125680
  C         8.1676008225        9.9211419668       10.4263765815
  H        17.0992514054       10.7303081862        5.4866623703
  H        19.3386704410       11.2313356566        6.4326785822
  H         9.8844130094       10.6413452890        7.9214809916
  H        15.5263773520        7.6104105349        6.4147641292
  H        14.1359726200       10.9600367754        8.0985904334
  H        12.2204341635       10.4789678282        6.9311146080
  H        12.2522573824        8.7158602446        7.3225655930
  H        17.8318263834        8.5481830158       10.5883034969
  H        14.8479673184        8.2045840102       11.3270236507
  H         7.5190631844       10.5121974248       11.0873674224
  H         7.6907409669        9.5611676436        9.5316053416
  H         8.6515358266        9.0633447999       10.9324271758
  H         9.6910177219       12.6201772525        9.0775994550
  H         8.0652668614       11.9941962195        8.8386309276
  H         8.5273999895       12.7209102331       10.3940021557
  H         8.4683685980        5.0585771292        7.4274274493
  H         8.3340450286        6.8639367955        7.1555971912
  H        11.6644308870        8.5781733856       11.9859756650
  H        11.9219252588       10.9193004565        9.4607801640
  C        14.7303826545       10.2880452984        5.5480951034
  H        20.1195139148       10.3211738082        8.5337491479
  H        10.9731771742        5.4443500031        9.6836968886
  H        15.2745617214        9.9408900599        4.6524329123
  H        13.6994211931       10.1397667126        5.2953486963
  H        14.9024155071       11.4102662273        5.7213590863
  H         9.9783848583       10.6382238625       10.7771341752
      57
 i =      145, time =       72.500, E =      -287.9965792760
  C        17.3406513966       10.4206117473        6.5037631461
  C        16.4455068053        9.7290836567        7.2946171365
  C        16.7866122867        9.2710204589        8.6037563111
  C        18.1865699564        9.4551455973        9.0749499471
  C        19.0735558165       10.1732625688        8.2599448306
  C        18.6312538929       10.6809792523        7.0345428686
  C        15.7890647312        8.9338837784        9.5560461246
  C        14.3927464034        9.1938563969        9.2478251049
  C        14.0132873429        9.8852494703        7.9724895216
  C        15.0209885048        9.4674522803        6.8206712066
  C        13.4593704680        8.7599156967       10.1671473262
  C        11.9549727731        8.8712653776       10.0302695036
  C        11.6307084406        9.9483734810        9.0291470334
  C        12.4757701064        9.7194298723        7.7259704152
  C        11.2216313485        7.5585836599        9.7438540199
  C        10.1187299326        7.5005133340        8.8796712418
  C         9.4953857236        8.7013689784        8.3551649065
  C        10.0823706282       10.0567970711        8.7815273057
  N         9.3563636575       10.7076565455        9.9763278224
  C         8.8973276768       12.0972462358        9.5597397568
  O        11.4935295601        9.3224666038       11.3883010140
  O        11.7573045759        6.5503754446       10.2924233030
  C         9.5774256306        6.1647487519        8.5261882748
  O        10.1059116762        5.0890919355        9.0392013742
  O         8.6008388433        8.7485029086        7.4792726745
  O        13.7976206453        8.2080237757       11.3520494825
  O        14.7145315559        8.0592220259        6.5802154643
  O        16.1630905305        8.4593981475       10.7084839034
  O        18.6146859055        8.8936519323       10.2100734891
  N         8.5779468916        6.0596986086        7.6838026708
  C         8.1692049216        9.9181294791       10.4267142455
  H        17.0987779145       10.7229388289        5.4797532302
  H        19.3433350248       11.2360191876        6.4263453677
  H         9.8857852543       10.6330357763        7.9233220356
  H        15.5323478509        7.6071684123        6.4029825578
  H        14.1366713846       10.9682995492        8.1050308636
  H        12.2214578657       10.4916337450        6.9340446104
  H        12.2567031836        8.7087190876        7.3349246564
  H        17.8366582508        8.5487726645       10.5919886148
  H        14.8503539752        8.2094457358       11.3278694453
  H         7.5138395071       10.5011648395       11.0835642201
  H         7.6745273666        9.5746159889        9.5271939805
  H         8.6471327025        9.0616596934       10.9245476084
  H         9.6976290827       12.6218903228        9.0791053042
  H         8.0754669928       11.9895301127        8.8386243451
  H         8.5422650599       12.7175448115       10.3954821585
  H         8.4803217711        5.0677618920        7.4296891974
  H         8.3321044576        6.8487710391        7.1433074218
  H        11.6624393260        8.5829947112       11.9820198930
  H        11.9187946065       10.9191241575        9.4567122526
  C        14.7320956800       10.2890329679        5.5500838911
  H        20.1212600131       10.3212252326        8.5257631147
  H        10.9733511830        5.4406506939        9.6840696011
  H        15.2705524023        9.9355217972        4.6427912141
  H        13.6890694228       10.1302148046        5.2906698816
  H        14.9036872973       11.4244016739        5.7240541375
  H         9.9822540143       10.6327417084       10.7725358890
      57
 i =      146, time =       73.000, E =      -287.9954272369
  C        17.3449241322       10.4202167600        6.5048415254
  C        16.4446011780        9.7305543414        7.2941243409
  C        16.7862195064        9.2712964668        8.6047580348
  C        18.1896804926        9.4525757664        9.0760680647
  C        19.0712392754       10.1718830287        8.2564807188
  C        18.6270602605       10.6809040458        7.0340051826
  C        15.7869904727        8.9343215930        9.5551174069
  C        14.3940117587        9.1976349180        9.2464694125
  C        14.0148724678        9.8831203018        7.9705975901
  C        15.0236717985        9.4662513136        6.8207978817
  C        13.4587960934        8.7604335449       10.1689219720
  C        11.9543860305        8.8706744453       10.0302721838
  C        11.6297797929        9.9472897028        9.0299007618
  C        12.4774919700        9.7211985536        7.7261656927
  C        11.2234887800        7.5596957200        9.7440635776
  C        10.1175777572        7.4947693574        8.8781193297
  C         9.4956710610        8.7030684057        8.3545181056
  C        10.0822857779       10.0597180335        8.7810145912
  N         9.3564446999       10.7055170050        9.9774220610
  C         8.9004642665       12.0988854822        9.5595583111
  O        11.4922069243        9.3213620827       11.3884719031
  O        11.7598082105        6.5505148464       10.2925161270
  C         9.5750738908        6.1647991879        8.5250743918
  O        10.1042924952        5.0880761748        9.0418474189
  O         8.5970567434        8.7478652644        7.4795172233
  O        13.7965965449        8.2089972447       11.3516339798
  O        14.7162204281        8.0583263731        6.5810726249
  O        16.1633862186        8.4638790874       10.7080879059
  O        18.6146931250        8.8920331476       10.2094713187
  N         8.5758005795        6.0602185403        7.6827062456
  C         8.1709254158        9.9149524248       10.4270749449
  H        17.0985042578       10.7155620617        5.4738832408
  H        19.3479943983       11.2407636709        6.4199714038
  H         9.8865514863       10.6276712263        7.9227328421
  H        15.5405189074        7.6026062875        6.3905081884
  H        14.1381449500       10.9770292599        8.1117451212
  H        12.2220631295       10.5022473095        6.9388649432
  H        12.2614299364        8.7022703845        7.3471629044
  H        17.8353751307        8.5459397609       10.6000377210
  H        14.8525029242        8.2142630640       11.3290160353
  H         7.5090913646       10.4899741197       11.0796859808
  H         7.6567583198        9.5880806772        9.5225820514
  H         8.6410749957        9.0597996516       10.9171754652
  H         9.7061223404       12.6243544405        9.0798439607
  H         8.0860002282       11.9842670967        8.8388338266
  H         8.5574637426       12.7130914754       10.3974211675
  H         8.4906208747        5.0781935385        7.4307183407
  H         8.3285074769        6.8368228884        7.1285763434
  H        11.6612234613        8.5868194459       11.9791503929
  H        11.9162557941       10.9190028623        9.4528393997
  C        14.7337980264       10.2902526102        5.5520687541
  H        20.1224565431       10.3211026726        8.5184356137
  H        10.9712652682        5.4375780552        9.6834430378
  H        15.2667904196        9.9306803617        4.6345571794
  H        13.6775932321       10.1209231572        5.2857683604
  H        14.9044170200       11.4342996180        5.7258467902
  H         9.9883437860       10.6286324431       10.7691901291
      57
 i =      147, time =       73.500, E =      -287.9950203182
  C        17.3492933202       10.4198224388        6.5058939658
  C        16.4435789854        9.7319194150        7.2937794151
  C        16.7862846864        9.2718290791        8.6056771986
  C        18.1924942597        9.4499376164        9.0769271351
  C        19.0689501058       10.1705629116        8.2529650076
  C        18.6229782773       10.6808068074        7.0333897633
  C        15.7849204206        8.9346947456        9.5543311916
  C        14.3952202068        9.2012601429        9.2452736063
  C        14.0164106776        9.8810959933        7.9687809747
  C        15.0261127393        9.4651322219        6.8208664317
  C        13.4583306451        8.7608053506       10.1708069615
  C        11.9537847350        8.8702607090       10.0305079687
  C        11.6287733300        9.9464199602        9.0305450829
  C        12.4791888829        9.7230295173        7.7261624245
  C        11.2256266669        7.5607338103        9.7443352713
  C        10.1161605880        7.4890907079        8.8764632575
  C         9.4960392131        8.7046224951        8.3538062923
  C        10.0824769447       10.0622377327        8.7806784748
  N         9.3563260728       10.7035073967        9.9783185944
  C         8.9035870385       12.1004842653        9.5594645372
  O        11.4907731162        9.3203823544       11.3883843300
  O        11.7621390601        6.5505028676       10.2925526152
  C         9.5730795710        6.1652129341        8.5242116795
  O        10.1028053202        5.0870868146        9.0445725698
  O         8.5933167998        8.7471715157        7.4798236126
  O        13.7956454400        8.2100192338       11.3511048623
  O        14.7178579725        8.0575331481        6.5819312779
  O        16.1635787161        8.4683231996       10.7076490857
  O        18.6150225261        8.8906497196       10.2086889069
  N         8.5737441496        6.0602987450        7.6817596338
  C         8.1726780419        9.9116793278       10.4273723144
  H        17.0985775690       10.7082308677        5.4695315871
  H        19.3519866241       11.2450448614        6.4141581914
  H         9.8866112593       10.6256554153        7.9193924760
  H        15.5497065929        7.5974137495        6.3777406763
  H        14.1403114015       10.9852890887        8.1184207420
  H        12.2222770189       10.5103621271        6.9455268391
  H        12.2663425375        8.6968826523        7.3589590454
  H        17.8285390811        8.5400689066       10.6119346207
  H        14.8542907859        8.2189539805       11.3304206893
  H         7.5048998141       10.4790137673       11.0760589605
  H         7.6382119005        9.6014094349        9.5183041483
  H         8.6337014363        9.0573126380       10.9105962444
  H         9.7161233606       12.6273191150        9.0799284048
  H         8.0963864631       11.9785861916        8.8390638701
  H         8.5725046369       12.7078852143       10.4000262441
  H         8.4989227373        5.0885987788        7.4301946903
  H         8.3233783204        6.8284436593        7.1115929961
  H        11.6609139669        8.5890598536       11.9778476037
  H        11.9143987232       10.9190095228        9.4493271821
  C        14.7353892045       10.2916797048        5.5539583581
  H        20.1228956063       10.3207782313        8.5118375877
  H        10.9669324718        5.4351967485        9.6818168764
  H        15.2631731010        9.9266614888        4.6282926226
  H        13.6663094193       10.1122958118        5.2810748539
  H        14.9045067790       11.4393580819        5.7266231387
  H         9.9964845165       10.6259437520       10.7671797779
      57
 i =      148, time =       74.000, E =      -287.9949591209
  C        17.3537156691       10.4194154908        6.5068824044
  C        16.4424626961        9.7331859079        7.2935964084
  C        16.7868010660        9.2726221425        8.6065101789
  C        18.1950052246        9.4472145312        9.0775218566
  C        19.0666978640       10.1692874368        8.2493931359
  C        18.6190606077       10.6807295422        7.0326618758
  C        15.7828590020        8.9350213144        9.5536671547
  C        14.3963535420        9.2047380708        9.2442569533
  C        14.0179187872        9.8792339990        7.9670447640
  C        15.0283243208        9.4640943368        6.8208698788
  C        13.4579835523        8.7610518471       10.1727837574
  C        11.9531656220        8.8700274581       10.0309779045
  C        11.6276899613        9.9457638173        9.0310796011
  C        12.4808689263        9.7249209353        7.7259749687
  C        11.2280381100        7.5616688999        9.7446583320
  C        10.1144922701        7.4834920798        8.8747047461
  C         9.4964688654        8.7060147783        8.3530084508
  C        10.0829393186       10.0643532047        8.7805089257
  N         9.3560310662       10.7016162686        9.9790352354
  C         8.9067937588       12.1020411279        9.5594460527
  O        11.4892086489        9.3195380297       11.3880248459
  O        11.7643206295        6.5503519310       10.2925317601
  C         9.5714340937        6.1659851112        8.5236017231
  O        10.1014262488        5.0861190171        9.0473845578
  O         8.5896057364        8.7464196334        7.4802092387
  O        13.7947717040        8.2110975788       11.3504668057
  O        14.7195329035        8.0567940361        6.5827800679
  O        16.1636648750        8.4727605350       10.7071804658
  O        18.6156057221        8.8894451013       10.2077770692
  N         8.5717551987        6.0600279093        7.6809500323
  C         8.1744154288        9.9083100122       10.4275295681
  H        17.0991155672       10.7008655515        5.4669411648
  H        19.3548373482       11.2485124537        6.4092891901
  H         9.8859647920       10.6270132795        7.9133114761
  H        15.5588476235        7.5922164729        6.3648441726
  H        14.1431264593       10.9924212738        8.1249029451
  H        12.2221100459       10.5158976253        6.9539740987
  H        12.2714445138        8.6927231422        7.3702579891
  H        17.8174029787        8.5318477418       10.6269022666
  H        14.8556463738        8.2235414514       11.3320719061
  H         7.5012348196       10.4684160354       11.0729174855
  H         7.6192803002        9.6147407407        9.5147929715
  H         8.6252279010        9.0536990595       10.9049207855
  H         9.7273441474       12.6305315141        9.0795490624
  H         8.1063909244       11.9725555008        8.8391226486
  H         8.5872509548       12.7021644335       10.4035464247
  H         8.5051535852        5.0978843376        7.4278321055
  H         8.3169232593        6.8232629694        7.0925821647
  H        11.6615666435        8.5894442034       11.9783426594
  H        11.9132442536       10.9192002458        9.4462401258
  C        14.7368094969       10.2933020329        5.5557137429
  H        20.1224384896       10.3202292826        8.5058830899
  H        10.9603492389        5.4334619433        9.6791967826
  H        15.2595631700        9.9236053420        4.6242758337
  H        13.6561548291       10.1045093662        5.2768747862
  H        14.9039159807       11.4394444497        5.7263547971
  H        10.0064825207       10.6246278856       10.7663292152
      57
 i =      149, time =       74.500, E =      -287.9948516310
  C        17.3580749553       10.4189845782        6.5077627965
  C        16.4412933723        9.7343418741        7.2935898825
  C        16.7877498382        9.2736659681        8.6072422596
  C        18.1971685411        9.4444322656        9.0778403123
  C        19.0645234228       10.1680623401        8.2458162515
  C        18.6154183419       10.6807084969        7.0318079190
  C        15.7808466220        8.9353156890        9.5531112872
  C        14.3973765486        9.2080183626        9.2434544578
  C        14.0193882703        9.8776122581        7.9654215802
  C        15.0302825704        9.4631533958        6.8208016652
  C        13.4577679061        8.7611897882       10.1748014661
  C        11.9525362203        8.8699825179       10.0316755331
  C        11.6265496640        9.9453328554        9.0314968932
  C        12.4825163445        9.7268355217        7.7256308494
  C        11.2306778978        7.5624569849        9.7450168204
  C        10.1126159025        7.4780798015        8.8728758501
  C         9.4969329713        8.7072073147        8.3521163949
  C        10.0836547427       10.0660475857        8.7804688098
  N         9.3555977989       10.6998609823        9.9795891461
  C         8.9101308113       12.1035331732        9.5594883803
  O        11.4875221398        9.3188369005       11.3873994010
  O        11.7663420919        6.5500776866       10.2924529116
  C         9.5701501799        6.1670951132        8.5232502909
  O        10.1001539233        5.0851845248        9.0502447272
  O         8.5859692075        8.7456195219        7.4806845012
  O        13.7939939025        8.2122227634       11.3497358513
  O        14.7213014162        8.0560762212        6.5835933478
  O        16.1636414650        8.4771481616       10.7067045194
  O        18.6163422556        8.8883720698       10.2068143182
  N         8.5698330229        6.0595199481        7.6802547896
  C         8.1760635501        9.9049001449       10.4274751426
  H        17.1001992261       10.6935418148        5.4662822521
  H        19.3561320027       11.2508439988        6.4057339869
  H         9.8847036132       10.6315057530        7.9049369403
  H        15.5668197525        7.5876764113        6.3522022739
  H        14.1465097710       10.9977690258        8.1309447268
  H        12.2215428231       10.5188036886        6.9639057707
  H        12.2766481322        8.6899669367        7.3808084889
  H        17.8037270364        8.5222815827       10.6436706571
  H        14.8564820095        8.2279698164       11.3339376821
  H         7.4981349588       10.4584717392       11.0705307828
  H         7.6006475816        9.6279704784        9.5124972358
  H         8.6159936977        9.0485545659       10.9003242787
  H         9.7392539942       12.6336576696        9.0789367833
  H         8.1156457211       11.9663498189        8.8388374589
  H         8.6013471194       12.6962413878       10.4081460701
  H         8.5091786829        5.1048908021        7.4234214729
  H         8.3095833769        6.8206484401        7.0723965678
  H        11.6631688098        8.5879729666       11.9806334609
  H        11.9128207077       10.9196084096        9.4436779334
  C        14.7379822143       10.2950682106        5.5572770710
  H        20.1210054681       10.3194510300        8.5005968862
  H        10.9516503819        5.4323251240        9.6756546263
  H        15.2559388341        9.9216537812        4.6227466220
  H        13.6480566206       10.0978407354        5.2734741063
  H        14.9026500254       11.4346474635        5.7250569967
  H        10.0178490264       10.6246586033       10.7663323911
      57
 i =      150, time =       75.000, E =      -287.9945228550
  C        17.3623420517       10.4185059451        6.5085208108
  C        16.4400900482        9.7354010668        7.2937694286
  C        16.7891215852        9.2749672752        8.6078769668
  C        18.1989892660        9.4415615675        9.0778825604
  C        19.0624177586       10.1668679593        8.2422130316
  C        18.6120798983       10.6807708461        7.0308090344
  C        15.7788855443        8.9355996278        9.5526338987
  C        14.3982773786        9.2111182931        9.2428812509
  C        14.0208391593        9.8762621934        7.9639094045
  C        15.0320046673        9.4623046637        6.8206555888
  C        13.4576886158        8.7612402060       10.1768481613
  C        11.9518924955        8.8701307723       10.0326048739
  C        11.6253523568        9.9451285517        9.0318012437
  C        12.4841518208        9.7287688635        7.7251627465
  C        11.2335507193        7.5630721451        9.7454015955
  C        10.1105423663        7.4728515873        8.8709749550
  C         9.4974141794        8.7081898018        8.3511058520
  C        10.0846108705       10.0673599769        8.7804939648
  N         9.3550651113       10.6982208141        9.9800177904
  C         8.9137031911       12.1049707629        9.5595773585
  O        11.4856937315        9.3182536703       11.3865194790
  O        11.7682355569        6.5496926494       10.2923147408
  C         9.5692048132        6.1685354588        8.5231468072
  O        10.0989595699        5.0842771051        9.0531688478
  O         8.5823791811        8.7447658926        7.4812671495
  O        13.7933136530        8.2134060077       11.3489159795
  O        14.7232424081        8.0553394597        6.5843634321
  O        16.1635077727        8.4815293167       10.7062355326
  O        18.6171438338        8.8873606869       10.2058618039
  N         8.5679308187        6.0588806102        7.6796177803
  C         8.1775866008        9.9014372768       10.4271524993
  H        17.1018912818       10.6862254250        5.4675621712
  H        19.3556219506       11.2518715397        6.4036718574
  H         9.8829694353       10.6387399038        7.8948593266
  H        15.5728569745        7.5842556701        6.3399260999
  H        14.1504505613       11.0009405001        8.1364421055
  H        12.2205168020       10.5192467723        6.9750906385
  H        12.2819581434        8.6886511145        7.3905660905
  H        17.7890047079        8.5122198288       10.6612229663
  H        14.8567442306        8.2322696332       11.3360252193
  H         7.4955895003       10.4492435535       11.0690839939
  H         7.5825926331        9.6412258230        9.5117307062
  H         8.6061288967        9.0414785932       10.8968253926
  H         9.7515263657       12.6364238483        9.0783242026
  H         8.1240255935       11.9600356862        8.8380750604
  H         8.6147522167       12.6902762326       10.4140096051
  H         8.5110211529        5.1088712874        7.4167734139
  H         8.3017457465        6.8196904013        7.0517147231
  H        11.6656657496        8.5849202623       11.9845117707
  H        11.9131251212       10.9202491671        9.4416659795
  C        14.7388648764       10.2969469839        5.5586346915
  H        20.1185610396       10.3184363936        8.4959055731
  H        10.9408705116        5.4316815102        9.6712368727
  H        15.2522665255        9.9208441724        4.6237691363
  H        13.6425589816       10.0923873946        5.2710472960
  H        14.9007347969       11.4252583989        5.7227729037
  H        10.0302040971       10.6259870107       10.7667788136
      57
 i =      151, time =       75.500, E =      -287.9939751988
  C        17.3664084792       10.4179607510        6.5091382320
  C        16.4388942273        9.7363578030        7.2941401618
  C        16.7908811362        9.2765094101        8.6084073610
  C        18.2004387428        9.4386262566        9.0776469623
  C        19.0604057053       10.1657064198        8.2386281018
  C        18.6091301968       10.6809348847        7.0296738744
  C        15.7770172069        8.9358899811        9.5522132707
  C        14.3990280558        9.2139958439        9.2425633913
  C        14.0222630949        9.8752308289        7.9625339819
  C        15.0334729527        9.4615594940        6.8204286143
  C        13.4577508111        8.7612226815       10.1788734424
  C        11.9512430064        8.8704759846       10.0337539552
  C        11.6241217391        9.9451593019        9.0319923921
  C        12.4857687764        9.7306759188        7.7246205864
  C        11.2366096890        7.5634768294        9.7457966986
  C        10.1083220688        7.4679053484        8.8690370239
  C         9.4978872779        8.7089335785        8.3499706206
  C        10.0857760925       10.0683134108        8.7805045251
  N         9.3544854069       10.6967054241        9.9803526049
  C         8.9175399635       12.1063389839        9.5597001823
  O        11.4837395605        9.3177608392       11.3854227908
  O        11.7699976142        6.5492160332       10.2921182108
  C         9.5685891125        6.1702693626        8.5232781162
  O        10.0978352963        5.0834083383        9.0561162079
  O         8.5788745686        8.7438691804        7.4819643295
  O        13.7927455129        8.2146367012       11.3480270959
  O        14.7253860834        8.0545660995        6.5850706261
  O        16.1632659681        8.4858648146       10.7057970324
  O        18.6179209078        8.8863674449       10.2049912595
  N         8.5660345410        6.0582040693        7.6789832655
  C         8.1789260329        9.8979692635       10.4265264171
  H        17.1041918798       10.6790532649        5.4706504256
  H        19.3531808381       11.2514954342        6.4032255362
  H         9.8809772121       10.6480719836        7.8840243171
  H        15.5762981768        7.5823587991        6.3283181361
  H        14.1548787819       11.0016110850        8.1412048639
  H        12.2189550592       10.5174916868        6.9869927572
  H        12.2872714592        8.6887808084        7.3992882351
  H        17.7747533924        8.5026017567       10.6783058916
  H        14.8563859870        8.2363872749       11.3383080413
  H         7.4936679214       10.4409417256       11.0687614973
  H         7.5656889978        9.6543544492        9.5127394861
  H         8.5958872645        9.0323179445       10.8944453624
  H         9.7636197024       12.6385211681        9.0779463510
  H         8.1313088869       11.9538120720        8.8367711582
  H         8.6272024468       12.6844870973       10.4211394166
  H         8.5107055924        5.1093698472        7.4079267136
  H         8.2939645214        6.8194717004        7.0316835363
  H        11.6689097037        8.5808326300       11.9895197869
  H        11.9141401317       10.9211022389        9.4402540634
  C        14.7394040180       10.2988585941        5.5597569864
  H        20.1151709970       10.3172060104        8.4918438558
  H        10.9282918962        5.4314262985        9.6661111658
  H        15.2486425615        9.9211842119        4.6272901464
  H        13.6401309039       10.0883219357        5.2697667072
  H        14.8982656142       11.4119617666        5.7196232459
  H        10.0428878771       10.6285387008       10.7672146791
      57
 i =      152, time =       76.000, E =      -287.9932622666
  C        17.3702007211       10.4173246187        6.5096148441
  C        16.4377386404        9.7372157046        7.2947041039
  C        16.7929964149        9.2782815746        8.6088338613
  C        18.2015079443        9.4356313744        9.0771351509
  C        19.0584904904       10.1645701608        8.2350798100
  C        18.6066169452       10.6812096206        7.0284148928
  C        15.7752698114        8.9362053415        9.5518239695
  C        14.3996103230        9.2166331229        9.2425183826
  C        14.0236608902        9.8745405976        7.9613074741
  C        15.0346835864        9.4609216188        6.8201187319
  C        13.4579554044        8.7611578372       10.1808414068
  C        11.9505924043        8.8710210638       10.0351147197
  C        11.6228752142        9.9454309159        9.0320752494
  C        12.4873755726        9.7325214828        7.7240598780
  C        11.2398269661        7.5636415728        9.7461891294
  C        10.1059941108        7.4633002724        8.8670851571
  C         9.4983312997        8.7094211442        8.3486990182
  C        10.0871223759       10.0689488343        8.7804154649
  N         9.3539087207       10.6953109743        9.9806276725
  C         8.9216777783       12.1076348229        9.5598489718
  O        11.4816659994        9.3173178052       11.3841501674
  O        11.7716369611        6.5486650564       10.2918641094
  C         9.5682786617        6.1722620590        8.5236219937
  O        10.0967607835        5.0825834308        9.0590635264
  O         8.5754680538        8.7429344503        7.4827857597
  O        13.7922972835        8.2159113542       11.3470852233
  O        14.7277600916        8.0537435640        6.5857049880
  O        16.1629190725        8.4901452260       10.7054084127
  O        18.6186085682        8.8853517102       10.2042553602
  N         8.5641174756        6.0575431484        7.6782854966
  C         8.1800441784        9.8945130696       10.4255823469
  H        17.1070698918       10.6721404737        5.4752815261
  H        19.3488278498       11.2497363557        6.4043794551
  H         9.8789502639       10.6588271858        7.8733784570
  H        15.5768036663        7.5822088378        6.3175286930
  H        14.1597579013       10.9996497602        8.1451124660
  H        12.2167456864       10.5139458178        6.9990532684
  H        12.2925138976        8.6902708683        7.4068057654
  H        17.7620569294        8.4941437671       10.6939548976
  H        14.8553893324        8.2402996206       11.3407744773
  H         7.4924497103       10.4336663366       11.0696854985
  H         7.5503058084        9.6672695514        9.5156407301
  H         8.5853886255        9.0210524590       10.8930859152
  H         9.7751239947       12.6397049493        9.0780055139
  H         8.1374223899       11.9478485589        8.8349314043
  H         8.6385754804       12.6789847850       10.4294670484
  H         8.5083411012        5.1064600608        7.3970426660
  H         8.2867123062        6.8191485939        7.0132720055
  H        11.6727280401        8.5763818004       11.9950990771
  H        11.9158294369       10.9221257148        9.4394548277
  C        14.7395631871       10.3007207294        5.5606370735
  H        20.1109553283       10.3157857280        8.4884230023
  H        10.9142164110        5.4314437081        9.6604776367
  H        15.2451985577        9.9226100630        4.6331202568
  H        13.6409769449       10.0857260190        5.2697211199
  H        14.8953704372       11.3956855384        5.7157655047
  H        10.0553130235       10.6322232929       10.7672040493
      57
 i =      153, time =       76.500, E =      -287.9923448644
  C        17.3736684188       10.4165687187        6.5099640945
  C        16.4366497816        9.7379832849        7.2954626689
  C        16.7954415887        9.2802793708        8.6091607462
  C        18.2021974399        9.4325698592        9.0763468124
  C        19.0566608179       10.1634451471        8.2315699327
  C        18.6045629879       10.6815958083        7.0270481841
  C        15.7736639856        8.9365646887        9.5514408015
  C        14.4000112583        9.2190255525        9.2427599063
  C        14.0250384244        9.8741972728        7.9602339085
  C        15.0356387660        9.4603909829        6.8197244001
  C        13.4583014158        8.7610660368       10.1827257722
  C        11.9499428665        8.8717704457       10.0366839234
  C        11.6216261777        9.9459502083        9.0320573143
  C        12.4889907830        9.7342763460        7.7235397473
  C        11.2431895947        7.5635408980        9.7465682291
  C        10.1035887711        7.4590733400        8.8651343076
  C         9.4987286193        8.7096403395        8.3472746287
  C        10.0886279451       10.0693113871        8.7801449829
  N         9.3533803383       10.6940262833        9.9808739973
  C         8.9261538212       12.1088617020        9.5600223005
  O        11.4794712683        9.3168794855       11.3827395180
  O        11.7731696053        6.5480541162       10.2915524923
  C         9.5682411733        6.1744817945        8.5241514414
  O        10.0957059466        5.0818035450        9.0619975753
  O         8.5721560737        8.7419628511        7.4837439523
  O        13.7919730577        8.2172309628       11.3461032716
  O        14.7303881388        8.0528660135        6.5862642398
  O        16.1624690495        8.4943790276       10.7050855498
  O        18.6191636802        8.8842786635       10.2036906300
  N         8.5621479197        6.0569060793        7.6774555780
  C         8.1809185405        9.8910618260       10.4243235796
  H        17.1104679685       10.6655963406        5.4810870261
  H        19.3427026554       11.2467131703        6.4070079706
  H         9.8770981242       10.6703776630        7.8637838348
  H        15.5743104759        7.5838723588        6.3075812926
  H        14.1650831369       10.9950756888        8.1480922280
  H        12.2137402891       10.5091075577        7.0106936874
  H        12.2976285676        8.6929736936        7.4129878852
  H        17.7516261682        8.4873629902       10.7074613677
  H        14.8537599379        8.2440021169       11.3434238315
  H         7.4920418133       10.4274409400       11.0719334819
  H         7.5366534168        9.6799198347        9.5204456192
  H         8.5746368661        9.0077932193       10.8925529880
  H         9.7857526099       12.6397907971        9.0786644401
  H         8.1424081344       11.9423012908        8.8326290557
  H         8.6488456299       12.6737877996       10.4388516493
  H         8.5040781598        5.1006676471        7.3843920225
  H         8.2803661307        6.8180363931        6.9972524065
  H        11.6769496024        8.5722585009       12.0006776788
  H        11.9181485668       10.9232609855        9.4392587782
  C        14.7393154609       10.3024437746        5.5612837169
  H        20.1060742713       10.3142048657        8.4856506201
  H        10.8989806242        5.4316303459        9.6545809863
  H        15.2421102859        9.9250054883        4.6409704326
  H        13.6450981465       10.0846216757        5.2709383332
  H        14.8922078571       11.3775765190        5.7113874052
  H        10.0669788203       10.6369490417       10.7663680029
      57
 i =      154, time =       77.000, E =      -287.9911970408
  C        17.3767080795       10.4156775791        6.5102037613
  C        16.4356716436        9.7386563763        7.2964002828
  C        16.7981440700        9.2824609613        8.6093882754
  C        18.2025010376        9.4294909198        9.0752961979
  C        19.0549330039       10.1623360734        8.2281624123
  C        18.6030116224       10.6820774564        7.0256227704
  C        15.7722479920        8.9369789397        9.5510488654
  C        14.4002141787        9.2211281410        9.2432926220
  C        14.0263756356        9.8741984306        7.9593333073
  C        15.0363249431        9.4599756731        6.8192533016
  C        13.4587787746        8.7609690548       10.1844682317
  C        11.9493084091        8.8727137025       10.0384286799
  C        11.6204115563        9.9467134580        9.0319484870
  C        12.4906062140        9.7358804682        7.7231310890
  C        11.2466250345        7.5631558167        9.7469170904
  C        10.1011802939        7.4553338629        8.8632343014
  C         9.4990560628        8.7095790186        8.3457081791
  C        10.0902455403       10.0694375850        8.7796265790
  N         9.3529501164       10.6928619425        9.9811115196
  C         8.9309063072       12.1100008614        9.5602219158
  O        11.4771932359        9.3164115580       11.3812520629
  O        11.7745836918        6.5474074764       10.2911895562
  C         9.5684387346        6.1768516465        8.5248241627
  O        10.0946537339        5.0810826126        9.0648495505
  O         8.5689931398        8.7409731217        7.4848330571
  O        13.7917804660        8.2185725143       11.3451126217
  O        14.7332303957        8.0519538612        6.5867416794
  O        16.1619259893        8.4985007697       10.7048473579
  O        18.6195488331        8.8831420508       10.2033313856
  N         8.5601349676        6.0562760584        7.6764451908
  C         8.1815216759        9.8876621242       10.4227975655
  H        17.1142314201       10.6596641874        5.4874891343
  H        19.3351958600       11.2427054014        6.4108227253
  H         9.8756409896       10.6819373466        7.8561593516
  H        15.5690790006        7.5872273922        6.2985855380
  H        14.1707648345       10.9881528872        8.1500532010
  H        12.2098293130       10.5036339360        7.0210937478
  H        12.3024641148        8.6966305548        7.4176065742
  H        17.7440959380        8.4827445466       10.7180600494
  H        14.8515656273        8.2474268353       11.3462065139
  H         7.4925864305       10.4223543925       11.0754914494
  H         7.5250836324        9.6920124884        9.5269576123
  H         8.5637707241        8.9930596904       10.8925824427
  H         9.7951219492       12.6386588158        9.0800247706
  H         8.1463033266       11.9374333943        8.8300486053
  H         8.6578500923       12.6689458870       10.4488825091
  H         8.4981880536        5.0929815862        7.3706056738
  H         8.2753305884        6.8156645497        6.9845080778
  H        11.6813325049        8.5691763962       12.0056196007
  H        11.9209967648       10.9244133501        9.4396421697
  C        14.7386486263       10.3038944946        5.5617058820
  H        20.1008238185       10.3125290905        8.4835918284
  H        10.8832994923        5.4319084155        9.6488488272
  H        15.2396621887        9.9281546073        4.6502924297
  H        13.6522084539       10.0849966721        5.2733602342
  H        14.8890336735       11.3593695328        5.7067981278
  H        10.0772429904       10.6425223405       10.7644301087
      57
 i =      155, time =       77.500, E =      -287.9898635486
  C        17.3793062959       10.4146175277        6.5103672146
  C        16.4348201488        9.7392491617        7.2975181329
  C        16.8010907091        9.2848330628        8.6095251102
  C        18.2024307246        9.4263714032        9.0739759709
  C        19.0532767009       10.1612194638        8.2248372665
  C        18.6019440193       10.6826392113        7.0241612438
  C        15.7710311654        8.9374659481        9.5506288546
  C        14.4002138286        9.2229534960        9.2441246468
  C        14.0276837878        9.8745224309        7.9585980504
  C        15.0367506220        9.4596708139        6.8187051949
  C        13.4593843091        8.7608857087       10.1860571806
  C        11.9486876155        8.8738586389       10.0403540344
  C        11.6192392142        9.9477298307        9.0317589963
  C        12.4922530407        9.7373191609        7.7228906422
  C        11.2501432949        7.5624677532        9.7472283307
  C        10.0987848540        7.4520892451        8.8613876552
  C         9.4993017768        8.7092316380        8.3439767357
  C        10.0919678186       10.0693656597        8.7787996252
  N         9.3526490272       10.6917976450        9.9813579012
  C         8.9359661642       12.1110608157        9.5604601381
  O        11.4748151596        9.3158758255       11.3797080612
  O        11.7759029091        6.5467325475       10.2907739458
  C         9.5688304703        6.1793452847        8.5256080752
  O        10.0935560154        5.0804149044        9.0676179986
  O         8.5659537124        8.7399604296        7.4860702986
  O        13.7917181059        8.2199448710       11.3441213872
  O        14.7362954932        8.0510163701        6.5871494204
  O        16.1612877389        8.5025486258       10.7047020773
  O        18.6197505099        8.8819171688       10.2031894762
  N         8.5580466609        6.0555956489        7.6751948060
  C         8.1818549043        9.8842715137       10.4210378088
  H        17.1182622170       10.6544422998        5.4939854491
  H        19.3266697780       11.2380099528        6.4155021342
  H         9.8747238503       10.6930830740        7.8510465340
  H        15.5615550893        7.5920531009        6.2903188195
  H        14.1768569904       10.9791714630        8.1510038918
  H        12.2048251145       10.4980728907        7.0297258385
  H        12.3069906072        8.7010084734        7.4205879753
  H        17.7396775684        8.4804935871       10.7254587637
  H        14.8488628500        8.2505965244       11.3491358358
  H         7.4942447092       10.4183135270       11.0803638951
  H         7.5155308866        9.7035466914        9.5349960734
  H         8.5526315748        8.9771714115       10.8928471032
  H         9.8031987610       12.6362509154        9.0821560264
  H         8.1493237225       11.9333812256        8.8273704332
  H         8.6657020270       12.6643392938       10.4593037079
  H         8.4908534932        5.0844198127        7.3560784940
  H         8.2717707076        6.8117297702        6.9753545900
  H        11.6857615844        8.5676403714       12.0095122613
  H        11.9243226666       10.9255076211        9.4405672921
  C        14.7375526559       10.3049732926        5.5619371808
  H        20.0954090313       10.3107901105        8.4822561419
  H        10.8676085504        5.4322469119        9.6436393393
  H        15.2381128784        9.9318588661        4.6606448801
  H        13.6619352395       10.0867695118        5.2769040065
  H        14.8860560406       11.3425273069        5.7022274423
  H        10.0858243088       10.6488594182       10.7611881119
      57
 i =      156, time =       78.000, E =      -287.9885540548
  C        17.3814335201       10.4133622325        6.5104902908
  C        16.4341164075        9.7397705832        7.2988092894
  C        16.8042496708        9.2873871639        8.6095784612
  C        18.2019972531        9.4232119960        9.0723834782
  C        19.0516733822       10.1600789415        8.2216006280
  C        18.6013406539       10.6832540930        7.0227019378
  C        15.7700327995        8.9380388548        9.5501697827
  C        14.4000050012        9.2244986041        9.2452579544
  C        14.0289622621        9.8751371034        7.9580255149
  C        15.0369181884        9.4594744065        6.8180848822
  C        13.4601102188        8.7608347295       10.1874697373
  C        11.9480838578        8.8752064814       10.0424526089
  C        11.6181268150        9.9490030392        9.0315002083
  C        12.4939491617        9.7385730150        7.7228719614
  C        11.2537306618        7.5614640878        9.7474918446
  C        10.0964359507        7.4493745327        8.8596104021
  C         9.4994530452        8.7085940564        8.3420696008
  C        10.0937796185       10.0691248176        8.7776200425
  N         9.3525042994       10.6908215922        9.9816203621
  C         8.9413168253       12.1120382843        9.5607538207
  O        11.4723339539        9.3152458802       11.3781300781
  O        11.7771394332        6.5460386152       10.2903069914
  C         9.5693726395        6.1819168431        8.5264643559
  O        10.0923672292        5.0797989689        9.0702778535
  O         8.5630354056        8.7389268727        7.4874653893
  O        13.7917848278        8.2213468573       11.3431451498
  O        14.7395554527        8.0500790978        6.5875016704
  O        16.1605541556        8.5065306933       10.7046567048
  O        18.6197594412        8.8805933866       10.2032724820
  N         8.5558726549        6.0547974960        7.6736642862
  C         8.1819215857        9.8808691640       10.4191022581
  H        17.1224188836       10.6500769189        5.4999982025
  H        19.3176502654       11.2330354147        6.4206091521
  H         9.8744696445       10.7034003795        7.8488888478
  H        15.5524559137        7.5979731563        6.2825252401
  H        14.1833896055       10.9686044311        8.1509658586
  H        12.1985829590       10.4929597539        7.0360502819
  H        12.3111431777        8.7058222116        7.4218315761
  H        17.7385284289        8.4807562790       10.7294120975
  H        14.8457527348        8.2535107945       11.3522031224
  H         7.4971959032       10.4152364967       11.0865004348
  H         7.5079272154        9.7144255768        9.5442396929
  H         8.5411239966        8.9606323271       10.8929927985
  H         9.8099773183       12.6325756656        9.0850699663
  H         8.1516965900       11.9303199664        8.8248278555
  H         8.6724680589       12.6598566396       10.4697408988
  H         8.4823017288        5.0760769601        7.3413255618
  H         8.2698033752        6.8061274155        6.9700204366
  H        11.6901245022        8.5680396914       12.0120230949
  H        11.9280504221       10.9264587467        9.4419876858
  C        14.7360330392       10.3055723516        5.5620168660
  H        20.0900826161       10.3090331813        8.4816763868
  H        10.8525320548        5.4326613523        9.6394179917
  H        15.2377776507        9.9358671906        4.6714597910
  H        13.6736616698       10.0898118252        5.2814132257
  H        14.8835178474       11.3286780796        5.6979450963
  H        10.0924547446       10.6558356385       10.7565520127
      57
 i =      157, time =       78.500, E =      -287.9877340067
  C        17.3830315127       10.4119139636        6.5106072404
  C        16.4335907214        9.7402201189        7.3002387222
  C        16.8075270875        9.2900643184        8.6095557001
  C        18.2012252449        9.4200755112        9.0705471116
  C        19.0501357040       10.1589194912        8.2185209823
  C        18.6011767325       10.6838759731        7.0213143005
  C        15.7692876144        8.9386970254        9.5496756815
  C        14.3995909224        9.2257345026        9.2466664403
  C        14.0301841314        9.8759847698        7.9576204607
  C        15.0368293383        9.4593866715        6.8174116397
  C        13.4609322827        8.7608345250       10.1886601587
  C        11.9475119547        8.8767302640       10.0446748938
  C        11.6171132694        9.9505085850        9.0311892581
  C        12.4956755078        9.7396122759        7.7231145871
  C        11.2573051244        7.5601590251        9.7476928042
  C        10.0942106847        7.4472693219        8.8579509698
  C         9.4994975347        8.7076790002        8.3400156308
  C        10.0956340010       10.0687427763        8.7760837714
  N         9.3525362704       10.6899393904        9.9818920929
  C         8.9468253541       12.1129078821        9.5611187228
  O        11.4697917510        9.3145178811       11.3765614129
  O        11.7782819655        6.5453451783       10.2897995899
  C         9.5700090019        6.1844686573        8.5273364523
  O        10.0910628350        5.0792441691        9.0727535208
  O         8.5602896240        8.7378941380        7.4889998067
  O        13.7919754451        8.2227497949       11.3422180366
  O        14.7429021147        8.0491938783        6.5878121592
  O        16.1597381985        8.5103810902       10.7047145936
  O        18.6195741196        8.8791915290       10.2035775483
  N         8.5536525320        6.0538253750        7.6718612713
  C         8.1817329209        9.8774993034       10.4170979655
  H        17.1264758725       10.6467796070        5.5048614847
  H        19.3089265432       11.2283534947        6.4255359786
  H         9.8749638657       10.7123854271        7.8499776730
  H        15.5428934797        7.6043719480        6.2749927834
  H        14.1902805695       10.9572706184        8.1500013927
  H        12.1911343045       10.4888028819        7.0395590600
  H        12.3147862739        8.7106812777        7.4212476895
  H        17.7407074779        8.4835600500       10.7297579660
  H        14.8424278525        8.2561194328       11.3553371597
  H         7.5015570711       10.4130681133       11.0936942089
  H         7.5022382991        9.7243516993        9.5540903578
  H         8.5293827272        8.9442993379       10.8926632141
  H         9.8154354752       12.6277855495        9.0886651240
  H         8.1536312914       11.9284673843        8.8227141260
  H         8.6781106965       12.6554620933       10.4796047616
  H         8.4729303121        5.0691019988        7.3271218420
  H         8.2694768425        6.7990584091        6.9686034325
  H        11.6942686725        8.5705770179       12.0129224323
  H        11.9320266996       10.9271713489        9.4438204413
  C        14.7341446914       10.3055972305        5.5619927694
  H        20.0851869111       10.3073354645        8.4818901903
  H        10.8390107147        5.4332006649        9.6367549404
  H        15.2389812195        9.9398355437        4.6819340949
  H        13.6863253908       10.0938755595        5.2865749171
  H        14.8816876272       11.3195038903        5.6942756144
  H        10.0968600415       10.6631875624       10.7506381894
      57
 i =      158, time =       79.000, E =      -287.9878653993
  C        17.3841278425       10.4102184284        6.5107530490
  C        16.4332440662        9.7406179344        7.3018304691
  C        16.8109723287        9.2929217664        8.6094646866
  C        18.2001128809        9.4168873930        9.0684165469
  C        19.0486106867       10.1576949775        8.2155303043
  C        18.6014040801       10.6844818215        7.0200054987
  C        15.7687914316        8.9394654005        9.5491354105
  C        14.3989623976        9.2266928122        9.2483778747
  C        14.0313750236        9.8770319653        7.9573654150
  C        15.0364862018        9.4594016053        6.8166778484
  C        13.4618596572        8.7609013565       10.1896419045
  C        11.9469610443        8.8784666751       10.0470668807
  C        11.6161914362        9.9522826043        9.0308301891
  C        12.4974818995        9.7404714955        7.7236474452
  C        11.2609430427        7.5585195993        9.7478255422
  C        10.0920848688        7.4457475147        8.8563815782
  C         9.4994289914        8.7064653221        8.3377575017
  C        10.0975688474       10.0682247321        8.7741386615
  N         9.3527549695       10.6891156792        9.9821691925
  C         8.9525903853       12.1136795068        9.5615895941
  O        11.4671162898        9.3136672661       11.3749659301
  O        11.7793705610        6.5446373048       10.2892412449
  C         9.5707101801        6.1870148342        8.5282063081
  O        10.0895641175        5.0787353008        9.0750838240
  O         8.5576430363        8.7368377973        7.4907170157
  O        13.7922897964        8.2241866864       11.3413322159
  O        14.7463624745        8.0483783269        6.5881136408
  O        16.1588162779        8.5142066016       10.7048765859
  O        18.6191936922        8.8776768114       10.2041051189
  N         8.5513367840        6.0525834226        7.6697363776
  C         8.1813017092        9.8740598669       10.4150513030
  H        17.1304000427       10.6445762527        5.5082223418
  H        19.3009402540       11.2243571979        6.4298620144
  H         9.8762654781       10.7200546535        7.8544374065
  H        15.5336996466        7.6108340397        6.2670898373
  H        14.1977622863       10.9456101213        8.1481732919
  H        12.1822741325       10.4857326122        7.0401268529
  H        12.3179623407        8.7154220837        7.4187741899
  H        17.7462357699        8.4889283758       10.7265331134
  H        14.8389622414        8.2584958714       11.3586004923
  H         7.5076092440       10.4116269958       11.1020181201
  H         7.4980599963        9.7334885553        9.5643006038
  H         8.5170521664        8.9282879677       10.8915185257
  H         9.8199101905       12.6218980599        9.0929399271
  H         8.1554301230       11.9279269926        8.8212143075
  H         8.6828667548       12.6509324017       10.4887638310
  H         8.4627226039        5.0641311092        7.3135509520
  H         8.2707071886        6.7906176126        6.9708775100
  H        11.6982759299        8.5753652043       12.0121936090
  H        11.9362698398       10.9275983191        9.4460550545
  C        14.7318858819       10.3050026966        5.5619201938
  H        20.0808072407       10.3056928662        8.4829273189
  H        10.8273349905        5.4339580492        9.6360624246
  H        15.2420617863        9.9436059838        4.6917572701
  H        13.6992191515       10.0988300817        5.2922340889
  H        14.8806868716       11.3157795066        5.6913132299
  H        10.0991049449       10.6709734884       10.7434288165
      57
 i =      159, time =       79.500, E =      -287.9892692248
  C        17.3846879649       10.4083064874        6.5109469905
  C        16.4330958856        9.7409624250        7.3035301931
  C        16.8144644330        9.2958763426        8.6093165181
  C        18.1987086759        9.4137345517        9.0660409087
  C        19.0471280658       10.1564197096        8.2127165288
  C        18.6019681959       10.6850168708        7.0188469566
  C        15.7685692401        8.9403309109        9.5485698609
  C        14.3981396443        9.2273510466        9.2503367038
  C        14.0324973935        9.8781900554        7.9572585230
  C        15.0359024886        9.4595143975        6.8159136057
  C        13.4628558066        8.7610484246       10.1903769405
  C        11.9464487438        8.8803686657       10.0495567506
  C        11.6154033291        9.9542754133        9.0304434992
  C        12.4993198531        9.7411530008        7.7244597125
  C        11.2645379481        7.5565937389        9.7478749030
  C        10.0901431595        7.4448708623        8.8549550578
  C         9.4992450101        8.7049879635        8.3353492620
  C        10.0995296350       10.0675907457        8.7718346617
  N         9.3531545815       10.6883574789        9.9824250107
  C         8.9584183597       12.1143164548        9.5621830988
  O        11.4643641635        9.3127190768       11.3733779127
  O        11.7803884391        6.5439314288       10.2886488215
  C         9.5714142657        6.1894394869        8.5290134394
  O        10.0878697902        5.0782871315        9.0771915963
  O         8.5551574940        8.7357856605        7.4925776614
  O        13.7927136552        8.2256185379       11.3405254806
  O        14.7497868969        8.0476945388        6.5884256975
  O        16.1578071211        8.5179206185       10.7051346430
  O        18.6186386228        8.8760936391       10.2048270448
  N         8.5489991758        6.0510346359        7.6673598327
  C         8.1806616731        9.8706262221       10.4130945151
  H        17.1339817986       10.6435965988        5.5096524104
  H        19.2945403830       11.2216486743        6.4329465935
  H         9.8783510269       10.7261076964        7.8620892475
  H        15.5262060265        7.6166068601        6.2585303364
  H        14.2057163943       10.9347244849        8.1456387855
  H        12.1723045043       10.4838521028        7.0377376718
  H        12.3205541368        8.7196742764        7.4144577832
  H        17.7548358916        8.4965826677       10.7199863462
  H        14.8356223290        8.2605912170       11.3618893670
  H         7.5153525824       10.4108124834       11.1111363047
  H         7.4951586188        9.7415310816        9.5740578684
  H         8.5044201740        8.9134784386       10.8892959821
  H         9.8235789433       12.6152560161        9.0976488813
  H         8.1572847489       11.9288441066        8.8205798241
  H         8.6867122441       12.6462911107       10.4966410924
  H         8.4521388976        5.0618789520        7.3013254224
  H         8.2732933271        6.7814858485        6.9763863336
  H        11.7020740819        8.5821633830       12.0099675338
  H        11.9405920195       10.9276824486        9.4485782160
  C        14.7293837051       10.3038105345        5.5618606831
  H        20.0772109843       10.3041775506        8.4847757045
  H        10.8183254414        5.4349846076        9.6377604231
  H        15.2471987318        9.9468601799        4.7001821116
  H        13.7108332402       10.1042798599        5.2979087399
  H        14.8806223218       11.3179840482        5.6892360901
  H        10.0992018536       10.6788725503       10.7353468498
      57
 i =      160, time =       80.000, E =      -287.9919740581
  C        17.3847163776       10.4061793821        6.5111978209
  C        16.4331504661        9.7412616189        7.3053174072
  C        16.8179624551        9.2989099416        8.6091212869
  C        18.1970422449        9.4106299669        9.0634230057
  C        19.0456881033       10.1550808505        8.2100973783
  C        18.6028171062       10.6854462451        7.0178677051
  C        15.7686276612        8.9412950914        9.5479929194
  C        14.3971342129        9.2277153204        9.2525192528
  C        14.0335410254        9.8793912951        7.9572896372
  C        15.0350882430        9.4597186028        6.8151340983
  C        13.4639035376        8.7612874003       10.1908581735
  C        11.9459792950        8.8824259766       10.0521260116
  C        11.6147670378        9.9564723956        9.0300407984
  C        12.5011729005        9.7416950123        7.7255284190
  C        11.2680686020        7.5544021646        9.7478288399
  C        10.0884157573        7.4446507873        8.8536838649
  C         9.4989466431        8.7032597917        8.3327973992
  C        10.1015101731       10.0668422050        8.7691955697
  N         9.3537220251       10.6876507677        9.9826313296
  C         8.9642460752       12.1147976034        9.5629264926
  O        11.4615274483        9.3116894187       11.3717846617
  O        11.7813449378        6.5432230762       10.2880272064
  C         9.5720781798        6.1916886060        8.5297211552
  O        10.0859583924        5.0779066202        9.0790670673
  O         8.5528295797        8.7347400862        7.4945795303
  O        13.7932376513        8.2270401156       11.3398130535
  O        14.7531145080        8.0471782736        6.5887727721
  O        16.1567078037        8.5215285830       10.7054804845
  O        18.6179324190        8.8744580812       10.2057156787
  N         8.5466681961        6.0491224800        7.6647763824
  C         8.1798431093        9.8671999033       10.4113088190
  H        17.1371461438       10.6438542792        5.5090103895
  H        19.2902659098       11.2206431543        6.4343520101
  H         9.8811780555       10.7305573329        7.8726499591
  H        15.5213537515        7.6211869629        6.2488796977
  H        14.2141976493       10.9254450412        8.1425358867
  H        12.1614374062       10.4829700789        7.0326434505
  H        12.3225444015        8.7232479836        7.4083532091
  H        17.7661682104        8.5062291750       10.7104989063
  H        14.8326021472        8.2624201283       11.3651709712
  H         7.5248738528       10.4104780637       11.1208876024
  H         7.4931298938        9.7484255395        9.5827761288
  H         8.4915308148        8.9002708709       10.8857779528
  H         9.8268094826       12.6081190282        9.1026050413
  H         8.1593944035       11.9313045180        8.8209719531
  H         8.6897445983       12.6414893886       10.5029524151
  H         8.4413807524        5.0626565215        7.2907301454
  H         8.2769544324        6.7723435934        6.9844808062
  H        11.7057431193        8.5906527748       12.0065286414
  H        11.9449081252       10.9274048743        9.4513272853
  C        14.7267369600       10.3020923361        5.5618710905
  H        20.0744812823       10.3028102457        8.4874204912
  H        10.8122965362        5.4363000427        9.6420718838
  H        15.2545198275        9.9494396417        4.7068512789
  H        13.7199203462       10.1099252988        5.3032200523
  H        14.8814598849       11.3257223773        5.6880465279
  H        10.0973657468       10.6867506947       10.7267636525
      57
 i =      161, time =       80.500, E =      -287.9956016752
  C        17.3842245894       10.4038516605        6.5114980903
  C        16.4334067406        9.7415223999        7.3071656938
  C        16.8214173807        9.3019967094        8.6088899878
  C        18.1951508990        9.4075944545        9.0605734574
  C        19.0443019570       10.1536703006        8.2076979400
  C        18.6039050824       10.6857445990        7.0170832210
  C        15.7689690912        8.9423552556        9.5474239864
  C        14.3959641302        9.2277939570        9.2548915400
  C        14.0344932016        9.8805700678        7.9574492706
  C        15.0340572001        9.4600065136        6.8143578457
  C        13.4649819496        8.7616267906       10.1910833261
  C        11.9455578976        8.8846213620       10.0547486952
  C        11.6143006527        9.9588496577        9.0296333455
  C        12.5030110697        9.7421426731        7.7268091162
  C        11.2715051755        7.5519785080        9.7476746230
  C        10.0869332727        7.4450902407        8.8525808963
  C         9.4985403082        8.7013009996        8.3301181057
  C        10.1035031316       10.0659740194        8.7662666107
  N         9.3544328489       10.6869821383        9.9827524451
  C         8.9699972709       12.1150981931        9.5638440958
  O        11.4586023785        9.3106057594       11.3701683631
  O        11.7822469102        6.5425053027       10.2873833447
  C         9.5726620219        6.1937053549        8.5302961131
  O        10.0838295128        5.0776079905        9.0807092099
  O         8.5506589359        8.7337050702        7.4967136668
  O        13.7938505961        8.2284431639       11.3392104139
  O        14.7562964602        8.0468533777        6.5891706494
  O        16.1555174952        8.5250283492       10.7059028090
  O        18.6171137325        8.8727974568       10.2067298544
  N         8.5443852830        6.0468039379        7.6620565531
  C         8.1788799938        9.8637978264       10.4097712459
  H        17.1398560958       10.6453048933        5.5063685609
  H        19.2884742139       11.2216121689        6.4337971448
  H         9.8846556874       10.7335284499        7.8856406081
  H        15.5197466288        7.6242580126        6.2378495485
  H        14.2232307558       10.9185447925        8.1390101247
  H        12.1500035483       10.4827302237        7.0252957030
  H        12.3239338346        8.7260329878        7.4005812150
  H        17.7796460826        8.5174215465       10.6986685552
  H        14.8300975552        8.2639972626       11.3683996593
  H         7.5361903145       10.4104808275       11.1310860179
  H         7.4915542575        9.7541351030        9.5898844304
  H         8.4785007731        8.8889786020       10.8808269591
  H         9.8300102300       12.6007917167        9.1075885226
  H         8.1619042011       11.9353515308        8.8224908699
  H         8.6920493714       12.6365293089       10.5074850725
  H         8.4306419855        5.0664979891        7.2819623441
  H         8.2813213843        6.7640592748        6.9943114450
  H        11.7094096514        8.6003486574       12.0023077041
  H        11.9491304840       10.9267757545        9.4542375465
  C        14.7240624175       10.2999687800        5.5619969491
  H        20.0726248281       10.3016014104        8.4908191801
  H        10.8093105399        5.4378477301        9.6490009151
  H        15.2639958238        9.9512677662        4.7115868724
  H        13.7253123051       10.1154745258        5.3077873288
  H        14.8830623993       11.3379479231        5.6876647915
  H        10.0939376435       10.6944645441       10.7181648664
      57
 i =      162, time =       81.000, E =      -287.9994690003
  C        17.3832282561       10.4013317286        6.5118269271
  C        16.4338597353        9.7417527616        7.3090585808
  C        16.8248019210        9.3051293718        8.6086326164
  C        18.1930641818        9.4046299861        9.0574879673
  C        19.0429795827       10.1521732545        8.2055288907
  C        18.6052065513       10.6859029269        7.0164845278
  C        15.7695937417        8.9435136051        9.5468817980
  C        14.3946443737        9.2275991208        9.2574292878
  C        14.0353485469        9.8816804610        7.9577308945
  C        15.0328185681        9.4603716707        6.8135996346
  C        13.4660756058        8.7620742860       10.1910580070
  C        11.9451869964        8.8869489735       10.0574135931
  C        11.6140173622        9.9613940144        9.0292283745
  C        12.5048086151        9.7425456211        7.7282507816
  C        11.2748389436        7.5493490165        9.7473978174
  C        10.0857134024        7.4461847850        8.8516486883
  C         9.4980339364        8.6991231157        8.3273157013
  C        10.1055170814       10.0649672411        8.7630897210
  N         9.3552582208       10.6863329608        9.9827479962
  C         8.9756362524       12.1151946293        9.5649626366
  O        11.4555651384        9.3094955851       11.3684943463
  O        11.7831065973        6.5417627649       10.2867209086
  C         9.5731354062        6.1954491712        8.5307132727
  O        10.0814862871        5.0774098416        9.0821415141
  O         8.5486293776        8.7326774536        7.4989811425
  O        13.7945451326        8.2298285520       11.3387275921
  O        14.7593316442        8.0467235070        6.5896250327
  O        16.1542281309        8.5284398849       10.7063917336
  O        18.6162337113        8.8711378684       10.2078211266
  N         8.5421832815        6.0440348289        7.6592695910
  C         8.1777989632        9.8604232008       10.4085353774
  H        17.1421344195       10.6478557814        5.5019882051
  H        19.2892620331       11.2246404571        6.4312070089
  H         9.8886727675       10.7352903830        7.9004990717
  H        15.5214997451        7.6257923364        6.2252836795
  H        14.2328700181       10.9145817772        8.1351698731
  H        12.1383309560       10.4826722935        7.0162330317
  H        12.3247559859        8.7280356997        7.3912700455
  H        17.7944716200        8.5296378162       10.6852379293
  H        14.8282715190        8.2653510144       11.3715442153
  H         7.5493346839       10.4106864932       11.1416138818
  H         7.4900259067        9.7586970944        9.5949451225
  H         8.4654079290        8.8797137039       10.8743515759
  H         9.8336222244       12.5935402488        9.1124079303
  H         8.1649176320       11.9410137854        8.8251781246
  H         8.6937188868       12.6314246631       10.5101530001
  H         8.4200104220        5.0731851903        7.2750437330
  H         8.2859996387        6.7575602248        7.0049719375
  H        11.7132732944        8.6107139273       11.9978210563
  H        11.9532068746       10.9258306164        9.4572680434
  C        14.7214570693       10.2975714507        5.5622656898
  H        20.0715543577       10.3005401486        8.4949278554
  H        10.8091370706        5.4395020032        9.6583718583
  H        15.2754940261        9.9523740823        4.7144558279
  H        13.7261497458       10.1207265238        5.3113136402
  H        14.8852276017       11.3532655960        5.6879514910
  H        10.0893444806       10.7019289327       10.7100569885
      57
 i =      163, time =       81.500, E =      -288.0027494174
  C        17.3817568958       10.3986570074        6.5121481244
  C        16.4344959926        9.7419579591        7.3109618237
  C        16.8280585694        9.3082725292        8.6083618349
  C        18.1908330160        9.4017646000        9.0541921364
  C        19.0417494557       10.1505902297        8.2036207521
  C        18.6067008072       10.6859259296        7.0160485098
  C        15.7704933529        8.9447614162        9.5463911355
  C        14.3932051584        9.2271467016        9.2600819484
  C        14.0360966247        9.8826853902        7.9581291194
  C        15.0313932324        9.4608042523        6.8128816589
  C        13.4671583852        8.7626310160       10.1907935924
  C        11.9448724720        8.8893807568       10.0600846813
  C        11.6139314324        9.9640667538        9.0288350530
  C        12.5065192273        9.7429452657        7.7297812804
  C        11.2780309498        7.5465691874        9.7469852815
  C        10.0847813149        7.4479127097        8.8508959746
  C         9.4974444741        8.6967591929        8.3244225668
  C        10.1075462079       10.0638029173        8.7597475205
  N         9.3561561573       10.6856894313        9.9825743021
  C         8.9810859873       12.1150628293        9.5662944450
  O        11.4524175361        9.3083993273       11.3667390695
  O        11.7839280997        6.5409831578       10.2860499902
  C         9.5734691569        6.1968676551        8.5309491569
  O        10.0789661991        5.0773376869        9.0833856591
  O         8.5467406013        8.7316625966        7.5013608076
  O        13.7953090345        8.2311852648       11.3383775679
  O        14.7622212023        8.0467753177        6.5901231259
  O        16.1528437028        8.5317523184       10.7069330037
  O        18.6153718166        8.8695296650       10.2089170193
  N         8.5401176310        6.0408134714        7.6565172959
  C         8.1766308808        9.8571165048       10.4076482724
  H        17.1440150078       10.6513467020        5.4963315570
  H        19.2924658223       11.2295873021        6.4267450811
  H         9.8930453314       10.7362144421        7.9163927899
  H        15.5262257082        7.6260226770        6.2113663237
  H        14.2430433559       10.9139110015        8.1311273225
  H        12.1268852951       10.4823055899        7.0061353090
  H        12.3250579818        8.7293404610        7.3806788498
  H        17.8093695809        8.5421039415       10.6712875903
  H        14.8272723505        8.2664995740       11.3745401778
  H         7.5641723025       10.4109735088       11.1522730366
  H         7.4882222892        9.7621443437        9.5976062885
  H         8.4524861102        8.8725421229       10.8663874606
  H         9.8380273851       12.5866783692        9.1168477407
  H         8.1684516903       11.9482369036        8.8289849039
  H         8.6948175679       12.6262767745       10.5109432753
  H         8.4096219728        5.0821801726        7.2699395511
  H         8.2905447491        6.7538522013        7.0154516301
  H        11.7175372791        8.6210661632       11.9936879394
  H        11.9570585217       10.9246402937        9.4603581363
  C        14.7190214794       10.2950534942        5.5626793319
  H        20.0711238870       10.2996130581        8.4996488446
  H        10.8113307787        5.4410629205        9.6697409049
  H        15.2886267353        9.9528609407        4.7156923074
  H        13.7219839965       10.1255167353        5.3135635354
  H        14.8876970550       11.3699822080        5.6887424020
  H        10.0841251043       10.7090021570       10.7030609989
      57
 i =      164, time =       82.000, E =      -288.0048483280
  C        17.3798424260       10.3958572623        6.5124191992
  C        16.4352992675        9.7421438856        7.3128508819
  C        16.8311489219        9.3114077705        8.6080893017
  C        18.1885001098        9.3990086003        9.0506991904
  C        19.0406374582       10.1489162731        8.2019900787
  C        18.6083881206       10.6858333858        7.0157309772
  C        15.7716588831        8.9460957681        9.5459731168
  C        14.3916735469        9.2264547777        9.2628091531
  C        14.0367361605        9.8835772277        7.9586436017
  C        15.0297967348        9.4612961472        6.8122219968
  C        13.4682093563        8.7632973726       10.1903080648
  C        11.9446179882        8.8918994043       10.0627394118
  C        11.6140528327        9.9668400929        9.0284585987
  C        12.5081052958        9.7433762970        7.7313329017
  C        11.2810610184        7.5436856585        9.7464222192
  C        10.0841503730        7.4502471425        8.8503232870
  C         9.4967907629        8.6942333099        8.3214594757
  C        10.1095987703       10.0624495349        8.7563159853
  N         9.3570866780       10.6850334210        9.9821887337
  C         8.9863144071       12.1146830018        9.5678503719
  O        11.4491456074        9.3073500213       11.3648706244
  O        11.7847198376        6.5401474527       10.2853775245
  C         9.5736433939        6.1979241630        8.5309891098
  O        10.0763036780        5.0774179611        9.0844795753
  O         8.5449778539        8.7306595071        7.5038407461
  O        13.7961354655        8.2325105299       11.3381685553
  O        14.7650075685        8.0469790096        6.5906412312
  O        16.1513629137        8.5349730569       10.7075158321
  O        18.6146227731        8.8680217613       10.2099379016
  N         8.5382299438        6.0371528815        7.6538839963
  C         8.1753927211        9.8539061742       10.4071270283
  H        17.1455639889       10.6555933247        5.4899515297
  H        19.2976886817       11.2361390053        6.4207636613
  H         9.8975784548       10.7367897168        7.9324554953
  H        15.5331361234        7.6254172797        6.1964286846
  H        14.2536746944       10.9165611132        8.1269369985
  H        12.1160675925       10.4811711639        6.9956396339
  H        12.3249125360        8.7301291082        7.3690658048
  H        17.8228006959        8.5539917509       10.6580161572
  H        14.8271929297        8.2674706879       11.3773359356
  H         7.5805789151       10.4112395450       11.1629408550
  H         7.4859223322        9.7645763004        9.5977277518
  H         8.4399322608        8.8673370129       10.8570093684
  H         9.8435511271       12.5804360285        9.1207626974
  H         8.1724767520       11.9569578312        8.8338048800
  H         8.6954074899       12.6211989124       10.5099657923
  H         8.3995001068        5.0927164799        7.2664470103
  H         8.2945846942        6.7537701709        7.0249282801
  H        11.7224386308        8.6307995860       11.9904982835
  H        11.9606402168       10.9232959504        9.4634708717
  C        14.7168082495       10.2925389661        5.5632169314
  H        20.0711273947       10.2987904827        8.5048905182
  H        10.8152912322        5.4423140274        9.6825737636
  H        15.3029302674        9.9529013799        4.7157050668
  H        13.7129179030       10.1298055579        5.3144479213
  H        14.8902185979       11.3865269020        5.6898760577
  H        10.0788205256       10.7155945989       10.6977425555
      57
 i =      165, time =       82.500, E =      -288.0056663424
  C        17.3775403371       10.3929887984        6.5125928565
  C        16.4362420154        9.7423143281        7.3146862282
  C        16.8340113661        9.3144921625        8.6078290631
  C        18.1861288809        9.3963915284        9.0470553243
  C        19.0396804426       10.1471627426        8.2006622149
  C        18.6102645276       10.6856558943        7.0154778395
  C        15.7730678547        8.9475032747        9.5456494002
  C        14.3900923168        9.2255500268        9.2655463577
  C        14.0372661706        9.8843653011        7.9592729742
  C        15.0280583329        9.4618350956        6.8116432452
  C        13.4691989205        8.7640651667       10.1896299761
  C        11.9444290408        8.8944661552       10.0653337279
  C        11.6143873230        9.9696622287        9.0281054395
  C        12.5095188063        9.7438587001        7.7328272974
  C        11.2838866231        7.5407714451        9.7456990493
  C        10.0838331148        7.4531313260        8.8499323163
  C         9.4961014778        8.6915921132        8.3184736305
  C        10.1116688822       10.0608822837        8.7529038948
  N         9.3580049843       10.6843517398        9.9815579081
  C         8.9912662475       12.1140444202        9.5696194547
  O        11.4457646720        9.3063823128       11.3628783803
  O        11.7854833872        6.5392416443       10.2847158740
  C         9.5736433114        6.1985817949        8.5308243716
  O        10.0735586217        5.0776749677        9.0854567616
  O         8.5433369649        8.7296745488        7.5063862536
  O        13.7970132934        8.2337919596       11.3381079268
  O        14.7677255013        8.0472936890        6.5911425758
  O        16.1497991056        8.5380834029       10.7081265930
  O        18.6140982334        8.8666776477       10.2107896530
  N         8.5365706611        6.0331345700        7.6514609268
  C         8.1741014132        9.8508514350       10.4069672108
  H        17.1468403646       10.6603548685        5.4835007868
  H        19.3043197523       11.2437890037        6.4138109816
  H         9.9020219369       10.7375725093        7.9476339890
  H        15.5411486055        7.6245775457        6.1810693353
  H        14.2645420098       10.9222272648        8.1226505627
  H        12.1063316717       10.4788999661        6.9854205865
  H        12.3244101323        8.7306403809        7.3568201778
  H        17.8329118842        8.5643392247       10.6468080345
  H        14.8280676615        8.2682854633       11.3798556741
  H         7.5982406907       10.4114018062       11.1734337979
  H         7.4830582306        9.7661114461        9.5953775183
  H         8.4280680669        8.8638730368       10.8464356915
  H         9.8503551154       12.5750249005        9.1240422425
  H         8.1768715549       11.9670069402        8.8394252226
  H         8.6955341292       12.6163787471       10.5074438570
  H         8.3896900923        5.1037152165        7.2642677858
  H         8.2978228970        6.7578387089        7.0327895252
  H        11.7281523957        8.6393445685       11.9887734612
  H        11.9638901392       10.9219196089        9.4665516348
  C        14.7148478107       10.2901463429        5.5638326443
  H        20.0713283054       10.2980419944        8.5105093695
  H        10.8203234402        5.4430440520        9.6961647031
  H        15.3177325998        9.9527039558        4.7149997218
  H        13.6996770676       10.1336057671        5.3140030416
  H        14.8925405284       11.4013869841        5.6912006764
  H        10.0739741190       10.7215749036       10.6946308769
      57
 i =      166, time =       83.000, E =      -288.0056456219
  C        17.3748647612       10.3900482029        6.5126279581
  C        16.4373126234        9.7424761191        7.3164687274
  C        16.8366483398        9.3175504610        8.6075895547
  C        18.1837322594        9.3938826769        9.0432334851
  C        19.0388941002       10.1453061681        8.1996277135
  C        18.6123699754       10.6854250077        7.0152237706
  C        15.7747241677        8.9490017492        9.5454300448
  C        14.3884731211        9.2244424061        9.2682869098
  C        14.0377025358        9.8850967524        7.9600314724
  C        15.0261703102        9.4624203351        6.8111541908
  C        13.4701190546        8.7649396578       10.1887794696
  C        11.9443067023        8.8970967389       10.0678797902
  C        11.6149443667        9.9725415370        9.0277726952
  C        12.5107472538        9.7444114563        7.7342241681
  C        11.2865291376        7.5378379743        9.7447919678
  C        10.0838289673        7.4565596362        8.8497127171
  C         9.4953943751        8.6888270069        8.3154502833
  C        10.1137961174       10.0590432614        8.7495446505
  N         9.3588940324       10.6836168470        9.9806461506
  C         8.9960142185       12.1131302406        9.5716185974
  O        11.4422227903        9.3054979679       11.3607205753
  O        11.7862361728        6.5382316812       10.2840628331
  C         9.5734609369        6.1988272402        8.5304489524
  O        10.0707311388        5.0781346127        9.0863725177
  O         8.5417755957        8.7286921950        7.5090151456
  O        13.7979529435        8.2350459774       11.3381990510
  O        14.7704719379        8.0476825428        6.5915979314
  O        16.1481346090        8.5411313919       10.7087675606
  O        18.6138903901        8.8655270328       10.2114025675
  N         8.5351443154        6.0287976694        7.6492636085
  C         8.1727359830        9.8479493270       10.4071355324
  H        17.1479231335       10.6654864263        5.4774790680
  H        19.3118006027       11.2521181636        6.4063635406
  H         9.9062224869       10.7391495540        7.9612222229
  H        15.5492985293        7.6241104059        6.1656183767
  H        14.2756027688       10.9304536778        8.1181990783
  H        12.0978641842       10.4751842227        6.9758486377
  H        12.3236414916        8.7311574517        7.3440912486
  H        17.8381648308        8.5725081191       10.6386870603
  H        14.8298857321        8.2689829460       11.3820782489
  H         7.6171758799       10.4114045376       11.1838238216
  H         7.4796376688        9.7669333814        9.5907804114
  H         8.4169714446        8.8617206168       10.8347162743
  H         9.8585979138       12.5704557069        9.1267272738
  H         8.1815581825       11.9783993634        8.8456947514
  H         8.6952348500       12.6119254359       10.5036424036
  H         8.3799670329        5.1141697002        7.2629520066
  H         8.3001800058        6.7662223884        7.0389798763
  H        11.7349145963        8.6465147632       11.9888180849
  H        11.9668282610       10.9206171028        9.4696185897
  C        14.7130915143       10.2879147793        5.5644802308
  H        20.0714883987       10.2973171308        8.5164802218
  H        10.8258499392        5.4431019445        9.7100950204
  H        15.3326407029        9.9524801056        4.7140988914
  H        13.6831498029       10.1370720831        5.3123678776
  H        14.8944971773       11.4136412717        5.6926201895
  H        10.0699133953       10.7269487615       10.6940393878
      57
 i =      167, time =       83.500, E =      -288.0054301535
  C        17.3718709749       10.3870774908        6.5124854747
  C        16.4384817695        9.7426327404        7.3181707154
  C        16.8390173461        9.3205597448        8.6073832876
  C        18.1813602616        9.3914893978        9.0392684144
  C        19.0383083324       10.1433529250        8.1988934411
  C        18.6147148901       10.6851743411        7.0149076614
  C        15.7766079436        8.9505888119        9.5453256333
  C        14.3868547522        9.2231567790        9.2709804323
  C        14.0380564196        9.8858206477        7.9609251786
  C        15.0241512186        9.4630429342        6.8107719806
  C        13.4709458220        8.7659120364       10.1877915768
  C        11.9442554210        8.8997663590       10.0703487503
  C        11.6157267894        9.9754423670        9.0274617870
  C        12.5117607265        9.7450364866        7.7354669222
  C        11.2889672907        7.5349421588        9.7436890765
  C        10.0841391661        7.4604753246        8.8496584996
  C         9.4947016548        8.6859715047        8.3124231032
  C        10.1159867281       10.0569037627        8.7463165928
  N         9.3597340978       10.6828124929        9.9794404742
  C         9.0005716934       12.1119393158        9.5738287519
  O        11.4385279179        9.3046996601       11.3584012245
  O        11.7869826095        6.5370973716       10.2834260415
  C         9.5730922782        6.1986430853        8.5298627557
  O        10.0678603749        5.0788148901        9.0872642883
  O         8.5402742414        8.7277118359        7.5117040974
  O        13.7989541920        8.2362696855       11.3384449703
  O        14.7732959160        8.0481070432        6.5919713713
  O        16.1463778750        8.5441147330       10.7094348016
  O        18.6140688760        8.8646063064       10.2117123163
  N         8.5339728768        6.0242825522        7.6473206570
  C         8.1712868733        9.8452491852       10.4075819030
  H        17.1488524180       10.6707771273        5.4724312906
  H        19.3194598236       11.2605731571        6.3990177210
  H         9.9099788931       10.7420414897        7.9723693168
  H        15.5565816912        7.6245831493        6.1506376096
  H        14.2866019910       10.9405181972        8.1135649547
  H        12.0909488557       10.4698605754        6.9673598738
  H        12.3227084223        8.7319595850        7.3312297742
  H        17.8373261382        8.5779407538       10.6345205774
  H        14.8325665458        8.2695879580       11.3839420978
  H         7.6370971292       10.4112110290       11.1940473723
  H         7.4758264381        9.7672186823        9.5843583862
  H         8.4069167346        8.8604065716       10.8221052510
  H         9.8681845695       12.5667451490        9.1288854750
  H         8.1863517902       11.9909775348        8.8523312770
  H         8.6945325710       12.6080445820       10.4989356931
  H         8.3702145523        5.1228332584        7.2620281408
  H         8.3016710283        6.7785613996        7.0437067578
  H        11.7427850879        8.6522285621       11.9907406854
  H        11.9694302230       10.9195236111        9.4726454661
  C        14.7114964598       10.2858981231        5.5650979679
  H        20.0713816659       10.2965768668        8.5226958476
  H        10.8312762848        5.4423795670        9.7237723191
  H        15.3470341213        9.9524288790        4.7135138022
  H        13.6646892064       10.1403233097        5.3097541114
  H        14.8959240506       11.4223993931        5.6940471927
  H        10.0668816899       10.7316239751       10.6961503554
      57
 i =      168, time =       84.000, E =      -288.0054793637
  C        17.3686156695       10.3841128042        6.5121347014
  C        16.4397190480        9.7427873610        7.3197685562
  C        16.8410820230        9.3235036524        8.6072221156
  C        18.1790575095        9.3892108198        9.0351933068
  C        19.0379482099       10.1413087404        8.1984575747
  C        18.6173082696       10.6849325213        7.0144732867
  C        15.7786996211        8.9522665865        9.5453404354
  C        14.3852751698        9.2217173074        9.2735814009
  C        14.0383424461        9.8865948553        7.9619612238
  C        15.0220156354        9.4636950834        6.8105115641
  C        13.4716571992        8.7669728505       10.1867041520
  C        11.9442794919        8.9024546729       10.0727164322
  C        11.6167361354        9.9783350668        9.0271724919
  C        12.5125383772        9.7457288181        7.7365109169
  C        11.2911876987        7.5321339933        9.7423787909
  C        10.0847605046        7.4648200134        8.8497608062
  C         9.4940571905        8.6830549726        8.3094220081
  C        10.1182474573       10.0544448020        8.7432750587
  N         9.3605212719       10.6819225642        9.9779426943
  C         9.0049774105       12.1104757239        9.5762264245
  O        11.4346905229        9.3039736087       11.3559372341
  O        11.7877273069        6.5358178526       10.2828110526
  C         9.5725375274        6.1980208580        8.5290689014
  O        10.0649751333        5.0797291491        9.0881672714
  O         8.5388081273        8.7267305114        7.5144329640
  O        13.8000210025        8.2374633345       11.3388469444
  O        14.7762404258        8.0485356600        6.5922329246
  O        16.1445370214        8.5470353055       10.7101291093
  O        18.6146474063        8.8639261303       10.2116883901
  N         8.5330661798        6.0197470511        7.6456319398
  C         8.1697367110        9.8427968476       10.4082407591
  H        17.1496463267       10.6760431297        5.4687975209
  H        19.3266864849       11.2686460887        6.3923173808
  H         9.9131461891       10.7466287531        7.9804464681
  H        15.5621850992        7.6264566720        6.1365951236
  H        14.2972794656       10.9516102197        8.1087214238
  H        12.0857854541       10.4628778696        6.9602654498
  H        12.3217105540        8.7333035109        7.3185641420
  H        17.8300360107        8.5804787257       10.6346079391
  H        14.8359779365        8.2701251604       11.3853924522
  H         7.6577238656       10.4108045773       11.2040898364
  H         7.4718655403        9.7671571506        9.5766520739
  H         8.3981534611        8.8593806996       10.8088626051
  H         9.8788914972       12.5638255957        9.1306639544
  H         8.1910531060       12.0045892279        8.8590337406
  H         8.6934437438       12.6049410088       10.4937449342
  H         8.3602753742        5.1285611772        7.2610239175
  H         8.3024357771        6.7940836233        7.0475046843
  H        11.7517255809        8.6566719934       11.9943980813
  H        11.9716828780       10.9187717819        9.4756129438
  C        14.7100021937       10.2841267269        5.5656263495
  H        20.0708163437       10.2957834630        8.5290700035
  H        10.8361009170        5.4408292677        9.7366901811
  H        15.3603602955        9.9527173402        4.7136917087
  H        13.6457129037       10.1434811315        5.3064032769
  H        14.8967004873       11.4270636239        5.6954247233
  H        10.0649179442       10.7355116289       10.7009194450
      57
 i =      169, time =       84.500, E =      -288.0058280584
  C        17.3651806212       10.3812061172        6.5115577417
  C        16.4409842163        9.7429416640        7.3212303684
  C        16.8427962417        9.3263496446        8.6071181739
  C        18.1768802673        9.3870556522        9.0310710732
  C        19.0378355592       10.1391943122        8.1983128792
  C        18.6201352195       10.6847219443        7.0138765564
  C        15.7809643326        8.9540288008        9.5454723673
  C        14.3837827797        9.2201577741        9.2760298605
  C        14.0385746230        9.8874728883        7.9631386370
  C        15.0197902085        9.4643652781        6.8103876317
  C        13.4722278384        8.7681043153       10.1855650487
  C        11.9443830089        8.9051254074       10.0749450914
  C        11.6179653887        9.9811744914        9.0269055302
  C        12.5130630182        9.7464733062        7.7373167862
  C        11.2931680369        7.5294765408        9.7408606286
  C        10.0856814306        7.4695019597        8.8500076759
  C         9.4935009454        8.6801246868        8.3064954898
  C        10.1205661356       10.0516824642        8.7404692705
  N         9.3612611304       10.6809384822        9.9761805449
  C         9.0092558307       12.1087590677        9.5787677292
  O        11.4307529560        9.3032982545       11.3533758915
  O        11.7884689518        6.5343825656       10.2822256264
  C         9.5718040522        6.1969655899        8.5280785769
  O        10.0621157064        5.0808789260        9.0891063713
  O         8.5373595164        8.7257506451        7.5171641773
  O        13.8011527390        8.2386209252       11.3394015908
  O        14.7793163443        8.0489426234        6.5923591005
  O        16.1426340247        8.5498763024       10.7108505510
  O        18.6155714976        8.8634759282       10.2113378631
  N         8.5324308439        6.0153774231        7.6441860391
  C         8.1680762026        9.8406509107       10.4090332931
  H        17.1502913198       10.6810968394        5.4669155235
  H        19.3329195549       11.2758495436        6.3867660331
  H         9.9156333428       10.7530366699        7.9850621789
  H        15.5654966699        7.6300423580        6.1239322560
  H        14.3073066953       10.9628361398        8.1036818315
  H        12.0825271369       10.4543478537        6.9548014471
  H        12.3207472479        8.7353883550        7.3064862129
  H        17.8169948258        8.5803678073       10.6386216470
  H        14.8399207868        8.2706140655       11.3863725367
  H         7.6786295680       10.4101876384       11.2139061204
  H         7.4680580341        9.7669416241        9.5683204590
  H         8.3909621409        8.8580734115       10.7953318720
  H         9.8903155042       12.5615850550        9.1322578438
  H         8.1954342061       12.0189904689        8.8654528353
  H         8.6919924937       12.6028275650       10.4885452917
  H         8.3500667072        5.1304552818        7.2595606851
  H         8.3026819830        6.8116285715        7.0510669427
  H        11.7615327880        8.6602224094       11.9993960280
  H        11.9735637232       10.9184889832        9.4784827729
  C        14.7085531013       10.2826248185        5.5660097420
  H        20.0696555061       10.2949095149        8.5354939501
  H        10.8398897199        5.4384698274        9.7483408143
  H        15.3720601386        9.9534673723        4.7149844437
  H        13.6276854957       10.1466251767        5.3025772254
  H        14.8967427817       11.4272766084        5.6967141289
  H        10.0638744429       10.7384925757       10.7080411576
      57
 i =      170, time =       85.000, E =      -288.0062184014
  C        17.3616152685       10.3783747608        6.5107432044
  C        16.4422490373        9.7430984363        7.3225423027
  C        16.8441370797        9.3290978618        8.6070813854
  C        18.1748576329        9.3850054007        9.0269244160
  C        19.0379835244       10.1370100992        8.1984415732
  C        18.6232009324       10.6845530869        7.0130797227
  C        15.7833886871        8.9558893564        9.5457144364
  C        14.3824095651        9.2184959323        9.2782949642
  C        14.0387691461        9.8885117933        7.9644658636
  C        15.0174769593        9.4650494234        6.8104110682
  C        13.4726406306        8.7692991416       10.1844121490
  C        11.9445707140        8.9077717673       10.0770224284
  C        11.6194177536        9.9839490649        9.0266581646
  C        12.5133329890        9.7472584563        7.7378675492
  C        11.2949130849        7.5269982275        9.7391223884
  C        10.0868951201        7.4744728804        8.8503870883
  C         9.4930672791        8.6771963088        8.3036602512
  C        10.1229489112       10.0486282448        8.7378898168
  N         9.3619788003       10.6798438648        9.9741779646
  C         9.0134833928       12.1067973669        9.5814326817
  O        11.4267223572        9.3026376646       11.3507486132
  O        11.7892125096        6.5327697838       10.2816692357
  C         9.5708953083        6.1954822860        8.5268958072
  O        10.0592851100        5.0822711337        9.0901114278
  O         8.5358948655        8.7247636824        7.5198889229
  O        13.8023616447        8.2397498199       11.3401088312
  O        14.7825515266        8.0493157891        6.5923379335
  O        16.1406732412        8.5526507582       10.7116103166
  O        18.6167437066        8.8632204074       10.2106949239
  N         8.5320576004        6.0112878092        7.6429385558
  C         8.1662813185        9.8388396561       10.4098869607
  H        17.1507538354       10.6858416929        5.4669553994
  H        19.3377897512       11.2818704274        6.3826972600
  H         9.9174632508       10.7611784093        7.9862099804
  H        15.5662050508        7.6355349322        6.1128113282
  H        14.3164794737       10.9734790987        8.0984248258
  H        12.0812046662       10.4444124214        6.9510177118
  H        12.3198963809        8.7383638178        7.2952308422
  H        17.7995932131        8.5781826355       10.6457644432
  H        14.8442049862        8.2710771736       11.3868473681
  H         7.6996007948       10.4093677542       11.2235834288
  H         7.4646614883        9.7667571237        9.5599489637
  H         8.3855038440        8.8559387006       10.7816883164
  H         9.9021016383       12.5598446620        9.1339157666
  H         8.1993407956       12.0340848863        8.8713271627
  H         8.6901982424       12.6018609898       10.4837404122
  H         8.3394557798        5.1281050231        7.2574155008
  H         8.3026403445        6.8301000988        7.0551593846
  H        11.7720169158        8.6634390121       12.0052271695
  H        11.9750736019       10.9187795497        9.4812441588
  C        14.7070809612       10.2813847561        5.5662080507
  H        20.0678147469       10.2939264315        8.5419479490
  H        10.8423488466        5.4353437995        9.7584265411
  H        15.3818016551        9.9547577759        4.7176405897
  H        13.6116976630       10.1498360647        5.2984744641
  H        14.8960114807       11.4229578472        5.6979164270
  H        10.0634273921       10.7404777256       10.7170796319
      57
 i =      171, time =       85.500, E =      -288.0064085525
  C        17.3580494384       10.3756942685        6.5097095569
  C        16.4434569072        9.7432564937        7.3236636177
  C        16.8450560988        9.3316897844        8.6071214140
  C        18.1730593772        9.3830838566        9.0228697250
  C        19.0383951565       10.1348062373        8.1988160241
  C        18.6264339409       10.6844298306        7.0120758036
  C        15.7859044298        8.9578224653        9.5460496080
  C        14.3812164651        9.2167855228        9.2802991464
  C        14.0389360467        9.8897363163        7.9659191611
  C        15.0151274210        9.4657288716        6.8105903278
  C        13.4728714471        8.7705230377       10.1833092541
  C        11.9448431044        8.9103299604       10.0788915662
  C        11.6210628776        9.9865897833        9.0264328714
  C        12.5133495902        9.7480529351        7.7381475350
  C        11.2963943926        7.5247750614        9.7371944122
  C        10.0883649833        7.4795716871        8.8508771187
  C         9.4927997523        8.6743493051        8.3009940376
  C        10.1253436095       10.0453836975        8.7355584721
  N         9.3626903968       10.6786486684        9.9720120329
  C         9.0176416228       12.1046466387        9.5841433101
  O        11.4226976185        9.3019694712       11.3481497520
  O        11.7899446609        6.5309976922       10.2811512880
  C         9.5698370269        6.1936172626        8.5255524890
  O        10.0565423437        5.0838766459        9.0911851133
  O         8.5344117613        8.7237823954        7.5225390437
  O        13.8036334537        8.2408331478       11.3409512391
  O        14.7858872051        8.0496440546        6.5921683469
  O        16.1387046060        8.5553098458       10.7124056784
  O        18.6180161061        8.8631216580       10.2098224141
  N         8.5319384875        6.0076390971        7.6418612028
  C         8.1643733833        9.8374209539       10.4107159179
  H        17.1509639576       10.6901181535        5.4689407985
  H        19.3409537228       11.2863697425        6.3804164733
  H         9.9186980648       10.7705220484        7.9841560269
  H        15.5642416652        7.6428612018        6.1034887731
  H        14.3244196918       10.9826968620        8.0930666324
  H        12.0817997064       10.4335382575        6.9489267950
  H        12.3192397472        8.7422330815        7.2852442721
  H        17.7799877935        8.5746948260       10.6548295172
  H        14.8485317160        8.2715238639       11.3867831235
  H         7.7199732367       10.4083740328       11.2330139963
  H         7.4619688230        9.7667794954        9.5522680566
  H         8.3820111606        8.8525805213       10.7683574920
  H         9.9136126552       12.5584475710        9.1358600382
  H         8.2025835511       12.0494452035        8.8763101282
  H         8.6881383262       12.6021710471       10.4797837415
  H         8.3286379918        5.1216935703        7.2546320883
  H         8.3025178391        6.8480426495        7.0603751569
  H        11.7827068767        8.6668573943       12.0111830059
  H        11.9761792925       10.9197164653        9.4838194699
  C        14.7055570317       10.2804125441        5.5661895474
  H        20.0653179261       10.2928366948        8.5482932216
  H        10.8432186110        5.4315951396        9.7665069677
  H        15.3891467454        9.9565882408        4.7217299686
  H        13.5989591905       10.1530890198        5.2943450476
  H        14.8945231859       11.4143674295        5.6990312425
  H        10.0631648595       10.7413332155       10.7272667221
      57
 i =      172, time =       86.000, E =      -288.0063320664
  C        17.3545359279       10.3731740391        6.5084696860
  C        16.4445791581        9.7434175174        7.3245844590
  C        16.8455394266        9.3341282280        8.6072457795
  C        18.1715065761        9.3812688491        9.0189340716
  C        19.0390693925       10.1325867415        8.1994052810
  C        18.6298199811       10.6843419184        7.0108547393
  C        15.7884945504        8.9598429711        9.5464626316
  C        14.3802319191        9.2150431524        9.2820182368
  C        14.0390866833        9.8911812692        7.9675001528
  C        15.0127418635        9.4664003963        6.8109321577
  C        13.4729082065        8.7717673773       10.1822940792
  C        11.9452043825        8.9127950499       10.0805420910
  C        11.6229001248        9.9890918715        9.0262267480
  C        12.5131289684        9.7488410686        7.7381671393
  C        11.2976267518        7.5228211676        9.7350745328
  C        10.0900784386        7.4847429104        8.8514620359
  C         9.4927295151        8.6715990392        8.2985114521
  C        10.1277450671       10.0420023072        8.7334217138
  N         9.3634290099       10.6773413701        9.9697202998
  C         9.0217941680       12.1023251964        9.5868827417
  O        11.4186897834        9.3012612169       11.3456157674
  O        11.7906660248        6.5290548535       10.2806665968
  C         9.5686375697        6.1913932226        8.5240555283
  O        10.0538796307        5.0856910797        9.0923474651
  O         8.5328756903        8.7227979276        7.5251068869
  O        13.8049788921        8.2418788021       11.3419248319
  O        14.7893192302        8.0499334516        6.5918599098
  O        16.1367378229        8.5578640902       10.7132518933
  O        18.6192684224        8.8631372612       10.2087697820
  N         8.5320515408        6.0044531544        7.6408928682
  C         8.1623434319        9.8363987732       10.4114643570
  H        17.1508391125       10.6939149180        5.4727491732
  H        19.3423138040       11.2892543987        6.3800151179
  H         9.9195004325       10.7805024246        7.9794225364
  H        15.5598102754        7.6519223562        6.0958201986
  H        14.3309876900       10.9900221548        8.0876321798
  H        12.0841875778       10.4220726824        6.9483394390
  H        12.3188227222        8.7469743798        7.2766812592
  H        17.7599279875        8.5706207446       10.6647493097
  H        14.8526980886        8.2719702343       11.3861704691
  H         7.7395628167       10.4072137201       11.2423055988
  H         7.4601336934        9.7671613313        9.5457454844
  H         8.3805360056        8.8477248494       10.7554026177
  H         9.9244877199       12.5572045721        9.1383341214
  H         8.2051319364       12.0649739403        8.8802516574
  H         8.6858788739       12.6037984353       10.4769298717
  H         8.3176876222        5.1118745119        7.2514250720
  H         8.3024693713        6.8645613380        7.0672405328
  H        11.7933493117        8.6710433662       12.0166957706
  H        11.9768782322       10.9213472716        9.4861831965
  C        14.7039296569       10.2796734400        5.5659405941
  H        20.0622180745       10.2916321956        8.5545537437
  H        10.8423788468        5.4273232322        9.7724432252
  H        15.3939883965        9.9589355226        4.7272548432
  H        13.5900710577       10.1563959731        5.2903043483
  H        14.8923202172       11.4019200428        5.7001098575
  H        10.0626392599       10.7409761648       10.7379714239
      57
 i =      173, time =       86.500, E =      -288.0059587148
  C        17.3511050543       10.3708045421        6.5070369995
  C        16.4455941421        9.7435838048        7.3253006833
  C        16.8455762768        9.3364313748        8.6074622414
  C        18.1702088048        9.3795271301        9.0151202847
  C        19.0400063033       10.1303419839        8.2001799006
  C        18.6333597982       10.6842688916        7.0094092000
  C        15.7911585732        8.9619793672        9.5469408628
  C        14.3794772880        9.2132724320        9.2834398555
  C        14.0392297420        9.8928806606        7.9692192196
  C        15.0103035424        9.4670652802        6.8114455072
  C        13.4727400047        8.7730321089       10.1813967252
  C        11.9456615587        8.9151780358       10.0819726862
  C        11.6249418607        9.9914689736        9.0260358692
  C        12.5126912139        9.7496115361        7.7379471736
  C        11.2986347434        7.5211335963        9.7327494891
  C        10.0920352528        7.4899644974        8.8521303535
  C         9.4928864480        8.6689437525        8.2962105801
  C        10.1301611382       10.0385247833        8.7314035824
  N         9.3642300168       10.6759021938        9.9673232189
  C         9.0260172232       12.0998386354        9.5896575370
  O        11.4146807174        9.3004824358       11.3431621694
  O        11.7913796317        6.5269206470       10.2802046535
  C         9.5672979618        6.1888206077        8.5224023024
  O        10.0512703095        5.0877201471        9.0936220055
  O         8.5312433929        8.7217948266        7.5276022443
  O        13.8064162489        8.2429009870       11.3430320480
  O        14.7928524775        8.0501997902        6.5914293697
  O        16.1347714008        8.5603386461       10.7141705883
  O        18.6204050448        8.8632324575       10.2075695205
  N         8.5323742094        6.0016926191        7.6399672664
  C         8.1601776721        9.8357589177       10.4120950363
  H        17.1502721195       10.6972847829        5.4781682428
  H        19.3418934607       11.2905432414        6.3814837358
  H         9.9200670409       10.7905024268        7.9726043646
  H        15.5532947647        7.6625688738        6.0894739989
  H        14.3361114445       10.9951637795        8.0821311549
  H        12.0882107428       10.4103654333        6.9489690239
  H        12.3186726175        8.7525206127        7.2696091596
  H        17.7407554716        8.5665462961       10.6746560027
  H        14.8565446609        8.2724324640       11.3850024413
  H         7.7583301118       10.4058729681       11.2516181050
  H         7.4592306739        9.7680411239        9.5407191062
  H         8.3810794265        8.8412532197       10.7427374465
  H         9.9344810072       12.5559416916        9.1415724417
  H         8.2070480235       12.0806799101        8.8830954554
  H         8.6835023646       12.6067329231       10.4753133586
  H         8.3067001695        5.0995788492        7.2481442963
  H         8.3025883301        6.8790597866        7.0761673177
  H        11.8037810065        8.6765064481       12.0213020288
  H        11.9771641369       10.9237059749        9.4883137997
  C        14.7021436480       10.2791166216        5.5654560529
  H        20.0586053569       10.2903063533        8.5608143296
  H        10.8397482911        5.4226012301        9.7761760528
  H        15.3963384500        9.9617501818        4.7341515089
  H        13.5853705304       10.1597623103        5.2863970190
  H        14.8894638743       11.3861486414        5.7012374062
  H        10.0614269926       10.7393196832       10.7486434571
      57
 i =      174, time =       87.000, E =      -288.0052817873
  C        17.3478583471       10.3686225272        6.5054628317
  C        16.4464592089        9.7437538183        7.3257933948
  C        16.8451565921        9.3385694958        8.6077734502
  C        18.1692001825        9.3778630209        9.0115093855
  C        19.0411834113       10.1281090614        8.2010925942
  C        18.6369735913       10.6841820504        7.0077723951
  C        15.7938402460        8.9642160664        9.5474624377
  C        14.3789880251        9.2115118611        9.2845235374
  C        14.0393671445        9.8948229824        7.9710496304
  C        15.0078449247        9.4677114559        6.8121284650
  C        13.4723611374        8.7742917343       10.1806643333
  C        11.9462126720        8.9174407798       10.0831509594
  C        11.6271589198        9.9936878391        9.0258605640
  C        12.5120708322        9.7503368653        7.7375233504
  C        11.2994241413        7.5197399764        9.7302569052
  C        10.0941952358        7.4951058999        8.8528567167
  C         9.4932953707        8.6664375778        8.2941361349
  C        10.1325489471       10.0350665675        8.7294674072
  N         9.3651072016       10.6743408441        9.9648859276
  C         9.0302830987       12.0972470133        9.5924232394
  O        11.4107300220        9.2996263443       11.3408482162
  O        11.7920715838        6.5246219971       10.2797623432
  C         9.5658463236        6.1859665407        8.5206238154
  O        10.0487407932        5.0899251614        9.0950027570
  O         8.5295074395        8.7207780988        7.5299847034
  O        13.8079321486        8.2438922950       11.3442521874
  O        14.7964060041        8.0504607051        6.5909120300
  O        16.1328457446        8.5627059686       10.7151649288
  O        18.6213275124        8.8633791299       10.2062668478
  N         8.5328785708        5.9993496390        7.6390429772
  C         8.1579160822        9.8354878443       10.4125723434
  H        17.1491466147       10.7002503932        5.4847657070
  H        19.3398367917       11.2903237534        6.3846833368
  H         9.9205904808       10.7996543153        7.9644697837
  H        15.5454179784        7.6743280773        6.0841034013
  H        14.3396403881       10.9978530702        8.0767055305
  H        12.0935821996       10.3990792555        6.9504255796
  H        12.3188043302        8.7586149395        7.2642082164
  H        17.7238632062        8.5630145539       10.6836561817
  H        14.8598562017        8.2729145708       11.3833043536
  H         7.7758632345       10.4043466062       11.2609010360
  H         7.4592802224        9.7695236348        9.5375359044
  H         8.3835855977        8.8333814905       10.7304780942
  H         9.9432010132       12.5545413002        9.1457090806
  H         8.2084362656       12.0962486232        8.8848012835
  H         8.6811760663       12.6108343836       10.4749920354
  H         8.2960607608        5.0861772452        7.2452931639
  H         8.3029052272        6.8908324520        7.0872314669
  H        11.8136641328        8.6835354517       12.0245445500
  H        11.9770167971       10.9267510723        9.4901335026
  C        14.7001864565       10.2786895462        5.5647505755
  H        20.0546952307       10.2888890068        8.5670478961
  H        10.8353504958        5.4176021232        9.7776175996
  H        15.3962506779        9.9648841793        4.7421130411
  H        13.5850944113       10.1630990952        5.2827055140
  H        14.8861120036       11.3681312915        5.7025062927
  H        10.0591914443       10.7363157455       10.7585611983
      57
 i =      175, time =       87.500, E =      -288.0043081958
  C        17.3448406793       10.3666228391        6.5037834779
  C        16.4471492487        9.7439283140        7.3260570265
  C        16.8442764332        9.3405508437        8.6081838496
  C        18.1684892618        9.3762541758        9.0081184171
  C        19.0425893059       10.1258890589        8.2021064857
  C        18.6406304801       10.6840421500        7.0059658351
  C        15.7965250956        8.9665704040        9.5480152767
  C        14.3787833787        9.2097696954        9.2852557127
  C        14.0394992586        9.8970116525        7.9729900427
  C        15.0053585876        9.4683380077        6.8129858092
  C        13.4717672290        8.7755420524       10.1801263007
  C        11.9468626337        8.9195844828       10.0840679295
  C        11.6295541342        9.9957565944        9.0256980871
  C        12.5113011581        9.7510030185        7.7369385734
  C        11.3000210947        7.5186335026        9.7276019469
  C        10.0965485902        7.5001206576        8.8536259629
  C         9.4939794027        8.6640921747        8.2922920803
  C        10.1349055413       10.0316841765        8.7275469690
  N         9.3660797546       10.6726442852        9.9624285689
  C         9.0346143719       12.0945740737        9.5951865581
  O        11.4068257683        9.2986819433       11.3386842198
  O        11.7927373098        6.5221566314       10.2793265112
  C         9.5642896405        6.1828614722        8.5187251678
  O        10.0462733078        5.0922963530        9.0964995885
  O         8.5276377594        8.7197366679        7.5322568172
  O        13.8095330436        8.2448613493       11.3455812770
  O        14.7999445575        8.0507441737        6.5903458569
  O        16.1309698209        8.5649779736       10.7162518989
  O        18.6219764172        8.8635583135       10.2048771530
  N         8.5335442262        5.9973538613        7.6380738207
  C         8.1555735289        9.8355481499       10.4128865674
  H        17.1473248250       10.7029281458        5.4920962975
  H        19.3364030163       11.2888109311        6.3893880310
  H         9.9212604598       10.8072839768        7.9556531547
  H        15.5369836897        7.6868074943        6.0791139821
  H        14.3415471852       10.9980531215        8.0714249302
  H        12.1000325464       10.3887415670        6.9522467851
  H        12.3192126847        8.7650150682        7.2604986072
  H        17.7100045143        8.5603787209       10.6911974692
  H        14.8625158521        8.2734259799       11.3810937769
  H         7.7920793971       10.4025859053       11.2702258198
  H         7.4602058513        9.7717080590        9.5363481354
  H         8.3879500096        8.8244157452       10.7184893691
  H         9.9505011396       12.5529027861        9.1508833848
  H         8.2095116679       12.1116151957        8.8854546646
  H         8.6790626893       12.6159336239       10.4758833675
  H         8.2859989276        5.0728676354        7.2433290958
  H         8.3033920832        6.8996139652        7.1004953875
  H        11.8228884449        8.6923749899       12.0261740954
  H        11.9764175256       10.9304500635        9.4915905088
  C        14.6980234621       10.2783162703        5.5638419249
  H        20.0506871229       10.2873974366        8.5733412342
  H        10.8292331842        5.4124282614        9.7768080188
  H        15.3939260960        9.9681941030        4.7508386021
  H        13.5891753823       10.1663489443        5.2792045049
  H        14.8824195262       11.3489268567        5.7040589871
  H        10.0556705506       10.7319084814       10.7672599656
      57
 i =      176, time =       88.000, E =      -288.0031058485
  C        17.3421242817       10.3648168190        6.5020566495
  C        16.4476336880        9.7441060772        7.3260848571
  C        16.8429456031        9.3423651881        8.6086921904
  C        18.1680867831        9.3746961725        9.0049931792
  C        19.0441969449       10.1237040956        8.2031746674
  C        18.6442569459       10.6838024317        7.0040384439
  C        15.7991718415        8.9690352153        9.5485859128
  C        14.3788802924        9.2080691047        9.2856193490
  C        14.0396210794        9.8994172209        7.9750187742
  C        15.0028604392        9.4689385166        6.8140128006
  C        13.4709635526        8.7767681048       10.1798135180
  C        11.9476097751        8.9215902772       10.0847055595
  C        11.6321069427        9.9976658590        9.0255472067
  C        12.5104265614        9.7515919953        7.7362487818
  C        11.3004489620        7.5178126836        9.7248190686
  C        10.0990626277        7.5049146375        8.8544153008
  C         9.4949497217        8.6619424712        8.2906960807
  C        10.1372076094       10.0284590857        8.7256015659
  N         9.3671492682       10.6708155474        9.9599870483
  C         9.0389756117       12.0918718117        9.5979337999
  O        11.4029862116        9.2976549626       11.3366914282
  O        11.7933641039        6.5195503200       10.2788860886
  C         9.5626501171        6.1795687382        8.5167303036
  O        10.0438709393        5.0947981300        9.0981028599
  O         8.5256258249        8.7186694048        7.5344023827
  O        13.8112063057        8.2458068518       11.3470018747
  O        14.8033919620        8.0510790060        6.5897811170
  O        16.1291702367        8.5671446574       10.7174367793
  O        18.6223038534        8.8637558366       10.2034204294
  N         8.5343498147        5.9956474536        7.6370362521
  C         8.1531961667        9.8358928277       10.4130393735
  H        17.1446794231       10.7054397427        5.4995774710
  H        19.3319950351       11.2863331951        6.3952267833
  H         9.9222341874       10.8127266748        7.9467992723
  H        15.5289942695        7.6994450326        6.0738516291
  H        14.3418240836       10.9958685231        8.0664235627
  H        12.1072056971       10.3800036148        6.9539033548
  H        12.3198728573        8.7713568481        7.2584964818
  H        17.6998007767        8.5589100442       10.6968152186
  H        14.8644257472        8.2739699557       11.3784179693
  H         7.8067695278       10.4005356295       11.2795396893
  H         7.4618427503        9.7746547624        9.5372079004
  H         8.3939817623        8.8148973992       10.7067229162
  H         9.9562550838       12.5509820563        9.1571367493
  H         8.2105411101       12.1265589992        8.8852000254
  H         8.6773714722       12.6217497168       10.4778044154
  H         8.2768266119        5.0608631394        7.2426762731
  H         8.3039587549        6.9052472392        7.1157565529
  H        11.8313235942        8.7030540274       12.0260693419
  H        11.9753509217       10.9347107257        9.4926118680
  C        14.6956479216       10.2779127325        5.5627663663
  H        20.0468440296       10.2858697403        8.5797274471
  H        10.8215696703        5.4072354940        9.7738619318
  H        15.3896869161        9.9714698310        4.7598518226
  H        13.5972875769       10.1694018998        5.2758561390
  H        14.8786146999       11.3299705572        5.7060535470
  H        10.0507408345       10.7261023377       10.7742960042
      57
 i =      177, time =       88.500, E =      -288.0018745387
  C        17.3397616624       10.3632026332        6.5003339328
  C        16.4478882384        9.7442864691        7.3258747682
  C        16.8411779157        9.3440140200        8.6092964142
  C        18.1679931135        9.3731785637        9.0021569556
  C        19.0459844837       10.1215645632        8.2042558214
  C        18.6477914491       10.6834086760        7.0020391539
  C        15.8017516291        8.9716121303        9.5491682666
  C        14.3792880088        9.2064223594        9.2856075116
  C        14.0397243267        9.9020078164        7.9771218685
  C        15.0003537966        9.4695104798        6.8152064094
  C        13.4699584364        8.7779627594       10.1797484861
  C        11.9484542560        8.9234513337       10.0850524711
  C        11.6348070672        9.9994196505        9.0254055150
  C        12.5094895169        9.7520940596        7.7355109441
  C        11.3007378905        7.5172636163        9.7219337535
  C        10.1017151312        7.5094219646        8.8552053858
  C         9.4962136592        8.6600107695        8.2893514106
  C        10.1394466409       10.0254445586        8.7235903781
  N         9.3683130525       10.6688497864        9.9575766038
  C         9.0433390506       12.0891801789        9.6006704937
  O        11.3992016981        9.2965536899       11.3348693835
  O        11.7939414066        6.5168206701       10.2784260603
  C         9.5609431241        6.1761396273        8.5146550963
  O        10.0415203047        5.0974028194        9.0998053378
  O         8.5234590642        8.7175702864        7.5364202395
  O        13.8129428380        8.2467317988       11.3485019337
  O        14.8066902826        8.0514948062        6.5892675600
  O        16.1274625653        8.5692082875       10.7187272441
  O        18.6222807894        8.8639630918       10.2019038611
  N         8.5352831355        5.9941605298        7.6359167810
  C         8.1508266118        9.8364688573       10.4130477466
  H        17.1410815110       10.7079407194        5.5066366442
  H        19.3271019837       11.2833068629        6.4017570154
  H         9.9236363374       10.8154852987        7.9384082228
  H        15.5224166508        7.7117481258        6.0676003080
  H        14.3405230121       10.9915640432        8.0618182809
  H        12.1147731881       10.3734375167        6.9548713777
  H        12.3207463930        8.7772656183        7.2581513466
  H        17.6935949690        8.5587743669       10.7002236517
  H        14.8655528280        8.2745510521       11.3753237660
  H         7.8198459847       10.3981116253       11.2887989547
  H         7.4639491967        9.7784120467        9.5400366479
  H         8.4014661139        8.8054195041       10.6950598381
  H         9.9604778906       12.5487711666        9.1644795177
  H         8.2118358216       12.1409283168        8.8842379775
  H         8.6763126739       12.6279762038       10.4805057780
  H         8.2687592187        5.0511108763        7.2436531967
  H         8.3044613967        6.9078216694        7.1327439823
  H        11.8389644586        8.7155114893       12.0242734922
  H        11.9738019478       10.9394365835        9.4931310380
  C        14.6930532884       10.2773875773        5.5615659879
  H        20.0434138909       10.2843408679        8.5862697093
  H        10.8125868377        5.4021597280        9.7689766514
  H        15.3839463562        9.9744912287        4.7686428270
  H        13.6088710772       10.1721453955        5.2725551052
  H        14.8749343431       11.3127136058        5.7086749346
  H        10.0443775576       10.7189082638       10.7793933235
      57
 i =      178, time =       89.000, E =      -288.0009652688
  C        17.3378166881       10.3617885896        6.4986775739
  C        16.4478904211        9.7444672485        7.3254301220
  C        16.8390102848        9.3454884268        8.6099866734
  C        18.1682015289        9.3717052026        8.9996468845
  C        19.0479161652       10.1194959416        8.2053029085
  C        18.6511420657       10.6828057367        7.0000382146
  C        15.8042155516        8.9742796183        9.5497574985
  C        14.3800047332        9.2048518179        9.2852207643
  C        14.0397961173        9.9047186018        7.9792677472
  C        14.9978609641        9.4700482706        6.8165516202
  C        13.4687743476        8.7791116525       10.1799474961
  C        11.9493883686        8.9251486604       10.0850975599
  C        11.6376216826       10.0010114364        9.0252711244
  C        12.5085383406        9.7525032043        7.7347855654
  C        11.3009192258        7.5169695494        9.7189975291
  C        10.1044619089        7.5135473637        8.8559702457
  C         9.4977613649        8.6583322635        8.2882651423
  C        10.1416005308       10.0227032696        8.7214986629
  N         9.3695504507       10.6667579358        9.9552219407
  C         9.0476335301       12.0865585496        9.6033857446
  O        11.3954824896        9.2954012870       11.3332205569
  O        11.7944536766        6.5140100825       10.2779335677
  C         9.5591973879        6.1726542480        8.5125321824
  O        10.0392206641        5.1000591897        9.1015797195
  O         8.5211477611        8.7164423594        7.5382983998
  O        13.8147156138        8.2476316067       11.3500569617
  O        14.8097667116        8.0520122654        6.5888538809
  O        16.1258728216        8.5711567213       10.7201185191
  O        18.6218917458        8.8641732678       10.2003422246
  N         8.5363320365        5.9928364373        7.6347260054
  C         8.1485319608        9.8372173014       10.4129401578
  H        17.1364507179       10.7105697582        5.5126787704
  H        19.3223231217       11.2802419457        6.4084184691
  H         9.9255402522       10.8151947474        7.9309264328
  H        15.5181199473        7.7232137116        6.0597665753
  H        14.3377584234       10.9855954784        8.0577652074
  H        12.1223776407       10.3695777076        6.9546802168
  H        12.3217751717        8.7823063060        7.2593709998
  H        17.6916057193        8.5600568682       10.7012395673
  H        14.8659130002        8.2751685940       11.3718906270
  H         7.8311613189       10.3952348394       11.2978559233
  H         7.4661931658        9.7829758857        9.5446123218
  H         8.4100976905        8.7966770238       10.6834770176
  H         9.9632600102       12.5463240301        9.1728082376
  H         8.2137063456       12.1544580884        8.8828067863
  H         8.6760989082       12.6342316911       10.4836809924
  H         8.2620065574        5.0443810870        7.2464537517
  H         8.3047001871        6.9076042464        7.1509419666
  H        11.8458339184        8.7294640853       12.0210018104
  H        11.9717744089       10.9444785968        9.4930818451
  C        14.6902682788       10.2766593788        5.5603017975
  H        20.0406508897       10.2828580943        8.5929702687
  H        10.8026815404        5.3973881414        9.7624880826
  H        15.3772436229        9.9770032414        4.7765880199
  H        13.6230158764       10.1744300626        5.2691679769
  H        14.8716454186       11.2987018470        5.7120864424
  H        10.0367222357       10.7104222091       10.7823740185
      57
 i =      179, time =       89.500, E =      -288.0007078393
  C        17.3363061698       10.3605544683        6.4971099634
  C        16.4476225508        9.7446495774        7.3247501841
  C        16.8364476413        9.3468106769        8.6107630151
  C        18.1687007970        9.3702541115        8.9974424574
  C        19.0499951732       10.1174819571        8.2062935315
  C        18.6542829111       10.6819271545        6.9980689544
  C        15.8065627839        8.9770640877        9.5503662834
  C        14.3810338605        9.2033466157        9.2844605734
  C        14.0398214805        9.9075245568        7.9814653544
  C        14.9953559191        9.4705580918        6.8180562992
  C        13.4674177602        8.7802248969       10.1804228433
  C        11.9504206438        8.9266982338       10.0848345125
  C        11.6405705063       10.0024681410        9.0251387589
  C        12.5075981439        9.7528313902        7.7341102366
  C        11.3010302786        7.5169019875        9.7160076109
  C        10.1073109585        7.5172823627        8.8566988533
  C         9.4996032525        8.6569065329        8.2874161426
  C        10.1436929024       10.0202295948        8.7192825244
  N         9.3708557374       10.6645115738        9.9528926407
  C         9.0518652765       12.0840121502        9.6061246933
  O        11.3917581704        9.2942041060       11.3317048437
  O        11.7948953767        6.5111095036       10.2773856954
  C         9.5574083939        6.1691268084        8.5103539205
  O        10.0369202137        5.1027641709        9.1034278613
  O         8.5186647492        8.7152676556        7.5400658970
  O        13.8165273511        8.2485186526       11.3516721603
  O        14.8126288200        8.0526512773        6.5885673205
  O        16.1243930340        8.5730174367       10.7216282317
  O        18.6211264535        8.8643865986       10.1987171058
  N         8.5375123577        5.9915967113        7.6334662412
  C         8.1463389558        9.8380960208       10.4127521294
  H        17.1306535998       10.7134970832        5.5173204532
  H        19.3181921756       11.2776206484        6.4147528451
  H         9.9280127954       10.8116543938        7.9245273679
  H        15.5165738973        7.7337211584        6.0498128847
  H        14.3336454294       10.9784561213        8.0543407773
  H        12.1298713865       10.3687318674        6.9529859037
  H        12.3229117955        8.7861582567        7.2620485816
  H        17.6938571102        8.5627910051       10.6998228115
  H        14.8655910029        8.2758337812       11.3681385080
  H         7.8408268881       10.3917657502       11.3067128440
  H         7.4682236250        9.7884069499        9.5506878035
  H         8.4197166158        8.7891644847       10.6717461589
  H         9.9648512531       12.5436903010        9.1821244883
  H         8.2164801790       12.1671493688        8.8811252452
  H         8.6769161506       12.6402512746       10.4870807671
  H         8.2565648084        5.0410311096        7.2511989776
  H         8.3044321393        6.9050552159        7.1700904014
  H        11.8521784905        8.7447839906       12.0165589243
  H        11.9692437551       10.9497768292        9.4924074961
  C        14.6872885959       10.2756535116        5.5590192740
  H        20.0387115777       10.2814368384        8.5999406908
  H        10.7921718679        5.3930325912        9.7547181771
  H        15.3700384066        9.9788068365        4.7832129989
  H        13.6388261749       10.1761393006        5.2654403062
  H        14.8689178247       11.2889714432        5.7164837896
  H        10.0278873431       10.7006063787       10.7832685090
      57
 i =      180, time =       90.000, E =      -288.0012808954
  C        17.3352697039       10.3595041163        6.4956681613
  C        16.4470705238        9.7448317234        7.3238446538
  C        16.8335372267        9.3479812535        8.6116112326
  C        18.1694697349        9.3688298145        8.9955558049
  C        19.0521975779       10.1155379196        8.2071939150
  C        18.6571394827       10.6807199152        6.9961936571
  C        15.8087530197        8.9799460347        9.5510041771
  C        14.3823601277        9.2019186363        9.2833410481
  C        14.0397810898        9.9103464465        7.9836889036
  C        14.9928525474        9.4710390657        6.8197043749
  C        13.4659200012        8.7812961736       10.1811773185
  C        11.9515432193        8.9280901160       10.0842589461
  C        11.6436267767       10.0037925444        9.0250043502
  C        12.5067019070        9.7530948679        7.7335197317
  C        11.3011067823        7.5170331825        9.7130097548
  C        10.1102263283        7.5205583302        8.8573671704
  C         9.5017175828        8.6557576533        8.2867961122
  C        10.1457162662       10.0180478363        8.7169423671
  N         9.3721953334       10.6621164233        9.9505863125
  C         9.0559696392       12.0815831352        9.6088915265
  O        11.3880124746        9.2929907719       11.3303000064
  O        11.7952529403        6.5081570858       10.2767671242
  C         9.5556012472        6.1656269392        8.5081472298
  O        10.0345967972        5.1054695874        9.1053175229
  O         8.5160255895        8.7140471057        7.5417253797
  O        13.8183485185        8.2493905597       11.3533281495
  O        14.8152619414        8.0534102469        6.5884224911
  O        16.1230377581        8.5747879656       10.7232485089
  O        18.6199917462        8.8646028210       10.1970322972
  N         8.5388311617        5.9903901862        7.6321713335
  C         8.1443137708        9.8390568666       10.4125264113
  H        17.1236746359       10.7168118854        5.5202236097
  H        19.3152902496       11.2759554673        6.4202195712
  H         9.9310503562       10.8048231404        7.9193801980
  H        15.5179017713        7.7431667078        6.0376274327
  H        14.3283863891       10.9708644768        8.0516842633
  H        12.1370715328       10.3710857327        6.9496257487
  H        12.3240885043        8.7884623052        7.2660379998
  H        17.7002828485        8.5669243808       10.6960235325
  H        14.8647213719        8.2765485109       11.3641453828
  H         7.8487997293       10.3876120204       11.3152116532
  H         7.4696056697        9.7946757143        9.5578555394
  H         8.4300192602        8.7834456466       10.6598512796
  H         9.9655464890       12.5409970544        9.1922506155
  H         8.2204166102       12.1787920813        8.8794214595
  H         8.6789235605       12.6456842993       10.4904299220
  H         8.2524547608        5.0412513453        7.2578494884
  H         8.3033648828        6.9008101254        7.1895638611
  H        11.8582177757        8.7610345310       12.0114280799
  H        11.9662284582       10.9551899998        9.4910629384
  C        14.6841788407       10.2743405415        5.5577915293
  H        20.0377379703       10.2801101456        8.6071576925
  H        10.7816416545        5.3893030509        9.7461921048
  H        15.3629025614        9.9796877867        4.7879529807
  H        13.6549544287       10.1771111823        5.2611171733
  H        14.8669067845       11.2843705430        5.7219437715
  H        10.0182127212       10.6895794629       10.7821984044
      57
 i =      181, time =       90.500, E =      -288.0026144602
  C        17.3347317128       10.3586404219        6.4943698371
  C        16.4462248280        9.7450124790        7.3227259861
  C        16.8303288734        9.3490060854        8.6125154289
  C        18.1704809609        9.3674364475        8.9939848463
  C        19.0545085587       10.1136724747        8.2079795103
  C        18.6596567667       10.6791399843        6.9944608934
  C        15.8107524252        8.9829088099        9.5516880262
  C        14.3839623215        9.2005736390        9.2818824590
  C        14.0396536509        9.9131033207        7.9859176175
  C        14.9903590018        9.4714932150        6.8214802099
  C        13.4643154572        8.7823238308       10.1822072921
  C        11.9527487710        8.9293197972       10.0833702295
  C        11.6467685679       10.0049921081        9.0248624120
  C        12.5058713518        9.7533213508        7.7330284214
  C        11.3011851660        7.5173314292        9.7100433664
  C        10.1131777852        7.5233236543        8.8579530619
  C         9.5040792939        8.6549019586        8.2863892404
  C        10.1476713873       10.0161612349        8.7144849244
  N         9.3735312476       10.6595746973        9.9482858444
  C         9.0598940116       12.0793008844        9.6116979599
  O        11.3842177080        9.2917891445       11.3289735849
  O        11.7955147274        6.5051857649       10.2760618569
  C         9.5537977449        6.1622153886        8.5059350292
  O        10.0322168681        5.1081314331        9.1072158448
  O         8.5132465769        8.7127801315        7.5432872099
  O        13.8201506307        8.2502469184       11.3550098638
  O        14.8176877248        8.0542752514        6.5884107371
  O        16.1218145691        8.5764713546       10.7249718449
  O        18.6185060875        8.8648250630       10.1952849369
  N         8.5403054006        5.9891718825        7.6308825177
  C         8.1425168389        9.8400610190       10.4123072028
  H        17.1155456401       10.7205519847        5.5212515986
  H        19.3140846057       11.2756664153        6.4243825597
  H         9.9346129852       10.7948219690        7.9155077254
  H        15.5217672701        7.7516770342        6.0234293358
  H        14.3222131796       10.9636209663        8.0499169946
  H        12.1439116106       10.3765967299        6.9446519791
  H        12.3252415756        8.7889496135        7.2711866686
  H        17.7106642335        8.5723355904       10.6900136686
  H        14.8634923744        8.2773170996       11.3599821892
  H         7.8550903773       10.3826868705       11.3232132023
  H         7.4698882076        9.8017473059        9.5656597304
  H         8.4407255425        8.7799547609       10.6477816037
  H         9.9657218251       12.5383967247        9.2029893493
  H         8.2257190057       12.1892204855        8.8778890699
  H         8.6822361378       12.6502280408       10.4935088615
  H         8.2495896342        5.0449263520        7.2662567854
  H         8.3011738312        6.8956462870        7.2087341106
  H        11.8642563155        8.7777569796       12.0061769993
  H        11.9627558421       10.9605946097        9.4890192540
  C        14.6810226693       10.2727329866        5.5566926787
  H        20.0377912149       10.2788987094        8.6145788726
  H        10.7717510243        5.3864201084        9.7375087761
  H        15.3563441124        9.9794882416        4.7903594031
  H        13.6699284197       10.1771917033        5.2558956515
  H        14.8656603355       11.2851447555        5.7284514691
  H        10.0081178926       10.6774596392       10.7794325245
      57
 i =      182, time =       91.000, E =      -288.0044527653
  C        17.3347066121       10.3579753371        6.4932256460
  C        16.4450894938        9.7451894303        7.3214204433
  C        16.8269067343        9.3498851815        8.6134489574
  C        18.1716918144        9.3660925003        8.9927307288
  C        19.0568987655       10.1119072598        8.2086274936
  C        18.6617787056       10.6771747895        6.9929180664
  C        15.8125131280        8.9859079305        9.5524336908
  C        14.3857975172        9.1993257227        9.2801254930
  C        14.0394188228        9.9156889783        7.9881128717
  C        14.9879040283        9.4719206167        6.8233503271
  C        13.4626573000        8.7832997626       10.1834926514
  C        11.9540179562        8.9303747354       10.0821807146
  C        11.6499460570       10.0060653795        9.0247074320
  C        12.5051254347        9.7535446888        7.7326342910
  C        11.3012999395        7.5177601224        9.7071711456
  C        10.1161103317        7.5255149380        8.8584304952
  C         9.5066366741        8.6543565506        8.2861779256
  C        10.1495462086       10.0145724912        8.7119492521
  N         9.3748088202       10.6569122743        9.9459850218
  C         9.0635606666       12.0772050860        9.6145322010
  O        11.3803777272        9.2906360517       11.3277011183
  O        11.7956686724        6.5022531608       10.2752613869
  C         9.5520358399        6.1589779812        8.5037599587
  O        10.0297634614        5.1106844684        9.1090710709
  O         8.5103734625        8.7114781947        7.5447519297
  O        13.8218886486        8.2510803788       11.3566892702
  O        14.8199335831        8.0552142295        6.5885029037
  O        16.1207373268        8.5780565961       10.7267727459
  O        18.6167156390        8.8650581476       10.1934827593
  N         8.5419449935        5.9879215946        7.6296579265
  C         8.1410179703        9.8410699118       10.4121372481
  H        17.1064371621       10.7246543785        5.5204752579
  H        19.3148690410       11.2770159436        6.4269301308
  H         9.9385886001       10.7820328016        7.9128253399
  H        15.5274176061        7.7594694328        6.0078762376
  H        14.3154325603       10.9576187948        8.0491555197
  H        12.1503637556       10.3849406409        6.9383807349
  H        12.3263055764        8.7874666910        7.2772978527
  H        17.7244919112        8.5787714395       10.6821614038
  H        14.8621467704        8.2781385452       11.3557533268
  H         7.8596909366       10.3769701667       11.3305267459
  H         7.4686390742        9.8095119455        9.5735631233
  H         8.4514799497        8.7790067269       10.6356606708
  H         9.9658023470       12.5360813838        9.2140267198
  H         8.2324634505       12.1982082883        8.8766871091
  H         8.6868822577       12.6535964343       10.4961404504
  H         8.2478031667        5.0515924661        7.2760832275
  H         8.2975464677        6.8904692742        7.2268201902
  H        11.8705847571        8.7943479665       12.0014496665
  H        11.9588988925       10.9658356716        9.4862876781
  C        14.6779495002       10.2709018556        5.5558027523
  H        20.0388460371       10.2778220229        8.6220618276
  H        10.7632937786        5.3846344781        9.7293846925
  H        15.3508162706        9.9781308809        4.7901326392
  H        13.6821403028       10.1762491055        5.2495129780
  H        14.8651205205       11.2908959049        5.7358152582
  H         9.9981865869       10.6644843573       10.7753968493
      57
 i =      183, time =       91.500, E =      -288.0065056890
  C        17.3351915396       10.3575098422        6.4922087701
  C        16.4436561257        9.7453637019        7.3199356947
  C        16.8233002794        9.3506368953        8.6143990303
  C        18.1730753455        9.3647946835        8.9917627068
  C        19.0593854868       10.1102295972        8.2091355222
  C        18.6635126736       10.6748010214        6.9915649867
  C        15.8140227335        8.9889496976        9.5532726887
  C        14.3878474853        9.1981637973        9.2780880626
  C        14.0390546402        9.9180489601        7.9902764357
  C        14.9854724332        9.4723310029        6.8253115928
  C        13.4609734911        8.7842351262       10.1850281665
  C        11.9553519260        8.9312638129       10.0806883527
  C        11.6531641987       10.0070308428        9.0245300346
  C        12.5044611620        9.7538060661        7.7323097995
  C        11.3014847845        7.5182889656        9.7044016591
  C        10.1190215196        7.5271220715        8.8587836453
  C         9.5093777623        8.6541206987        8.2861363496
  C        10.1513651014       10.0132395407        8.7093414750
  N         9.3759934990       10.6541111006        9.9436309215
  C         9.0669697924       12.0752883895        9.6174310582
  O        11.3764320192        9.2895432168       11.3264374866
  O        11.7957078896        6.4993636609       10.2743455783
  C         9.5503216940        6.1559380679        8.5016256233
  O        10.0271778669        5.1131113518        9.1108662012
  O         8.5074066750        8.7101313730        7.5461488372
  O        13.8235486872        8.2518987808       11.3583693862
  O        14.8220833862        8.0562057447        6.5886573921
  O        16.1197964470        8.5795648299       10.7286548242
  O        18.6146539735        8.8653152994       10.1915961608
  N         8.5437916897        5.9866188964        7.6285348899
  C         8.1398492651        9.8420722243       10.4120471454
  H        17.0964321336       10.7290595481        5.5181603978
  H        19.3177104718       11.2800750630        6.4278036945
  H         9.9428944403       10.7667889254        7.9110574551
  H        15.5339682820        7.7669840269        5.9915652554
  H        14.3082320324       10.9535844575        8.0494730741
  H        12.1565892186       10.3957284509        6.9312042369
  H        12.3272473148        8.7839821133        7.2842904300
  H        17.7412482241        8.5859950694       10.6728634801
  H        14.8609302682        8.2790270650       11.3514848556
  H         7.8627120148       10.3703766619       11.3371217960
  H         7.4654774339        9.8179829767        9.5812099379
  H         8.4621427189        8.7807252391       10.6234289030
  H         9.9662265025       12.5342011679        9.2252364185
  H         8.2407474065       12.2057267223        8.8758935999
  H         8.6929037686       12.6556349422       10.4982756636
  H         8.2467934676        5.0605888373        7.2870573414
  H         8.2921387336        6.8860700017        7.2434426910
  H        11.8775910765        8.8105559313       11.9977564487
  H        11.9546798357       10.9708708784        9.4828584060
  C        14.6750389928       10.2689206074        5.5551728562
  H        20.0408104727       10.2768685819        8.6295604626
  H        10.7568932159        5.3841492146        9.7223718606
  H        15.3465124560        9.9756126572        4.7871921577
  H        13.6904058443       10.1741812538        5.2416474886
  H        14.8651129663       11.3007651566        5.7438556820
  H         9.9888722277       10.6506752036       10.7705484159
      57
 i =      184, time =       92.000, E =      -288.0084421479
  C        17.3361828154       10.3572488359        6.4912787439
  C        16.4419112840        9.7455375522        7.3182736014
  C        16.8195270005        9.3512808505        8.6153541969
  C        18.1746092970        9.3635388796        8.9910459450
  C        19.0619998841       10.1086208013        8.2095075486
  C        18.6648878655       10.6720018734        6.9903814956
  C        15.8152716560        8.9920493806        9.5542431969
  C        14.3900993465        9.1970726036        9.2757815187
  C        14.0385389179        9.9201437038        7.9924179437
  C        14.9830414689        9.4727366723        6.8273671687
  C        13.4592889129        8.7851446137       10.1868133478
  C        11.9567562013        8.9319963978       10.0788842627
  C        11.6564379527       10.0079074420        9.0243185099
  C        12.5038690338        9.7541469882        7.7320142546
  C        11.3017718842        7.5188921208        9.7017332056
  C        10.1219184783        7.5281383179        8.8589963336
  C         9.5123006790        8.6541927385        8.2862402415
  C        10.1531596708       10.0121074070        8.7066689577
  N         9.3770522145       10.6511439965        9.9411588050
  C         9.0701418477       12.0735331421        9.6204393832
  O        11.3723125209        9.2885129060       11.3251408628
  O        11.7956249603        6.4965117673       10.2732909742
  C         9.5486587552        6.1531080507        8.4995315424
  O        10.0243970009        5.1154061985        9.1125944496
  O         8.5043391538        8.7087259149        7.5475117294
  O        13.8251215593        8.2527126288       11.3600598651
  O        14.8242318249        8.0572318114        6.5888285815
  O        16.1189793630        8.5810215602       10.7306282615
  O        18.6123647277        8.8656166008       10.1895794591
  N         8.5458980611        5.9852668990        7.6275457092
  C         8.1390328520        9.8430690516       10.4120553972
  H        17.0856243928       10.7336723280        5.5146939557
  H        19.3224876784       11.2847393339        6.4271185367
  H         9.9474318352       10.7494759153        7.9098060798
  H        15.5405091912        7.7746878418        5.9751153891
  H        14.3007415749       10.9521356834        8.0509392448
  H        12.1628077917       10.4085105569        6.9235955295
  H        12.3280500278        8.7785559468        7.2921446967
  H        17.7602262790        8.5937023085       10.6626436246
  H        14.8600994082        8.2800028014       11.3471824633
  H         7.8642642102       10.3628174173       11.3430097596
  H         7.4600755940        9.8272082896        9.5883563916
  H         8.4726393031        8.7851304233       10.6110119880
  H         9.9674174624       12.5328930472        9.2365432666
  H         8.2506346011       12.2117725904        8.8755287108
  H         8.7003289878       12.6562373392       10.4999466599
  H         8.2461730127        5.0710375134        7.2988778260
  H         8.2846070957        6.8831229655        7.2583652731
  H        11.8856316668        8.8262816312       11.9954945559
  H        11.9501141917       10.9756914923        9.4787193301
  C        14.6723524262       10.2668708770        5.5548367922
  H        20.0435500546       10.2760164404        8.6370213746
  H        10.7530916270        5.3851578848        9.7169245547
  H        15.3434601163        9.9719920822        4.7816141483
  H        13.6938780318       10.1709124542        5.2320290267
  H        14.8654004630       11.3136486768        5.7523454459
  H         9.9806277419       10.6359950675       10.7653671039
      57
 i =      185, time =       92.500, E =      -288.0099084636
  C        17.3376421998       10.3572064747        6.4904138925
  C        16.4398929580        9.7457091928        7.3164828626
  C        16.8157101329        9.3518184909        8.6162748094
  C        18.1762277740        9.3623585149        8.9905631619
  C        19.0647035453       10.1071059130        8.2097418986
  C        18.6659129521       10.6688552594        6.9893653007
  C        15.8162158279        8.9951351032        9.5553570343
  C        14.3924747973        9.1960663782        9.2732840956
  C        14.0378677906        9.9218910581        7.9944883854
  C        14.9806565023        9.4731400336        6.8294620063
  C        13.4576778007        8.7860181061       10.1887956893
  C        11.9581964059        8.9325605789       10.0768112282
  C        11.6596899837       10.0086878252        9.0240653110
  C        12.5033535947        9.7545946874        7.7317076606
  C        11.3021821678        7.5195295560        9.6992357819
  C        10.1247279295        7.5285320296        8.8590463577
  C         9.5153202258        8.6545657772        8.2864622972
  C        10.1549127420       10.0111430504        8.7040241498
  N         9.3779236971       10.6480682796        9.9385732570
  C         9.0730231372       12.0719659701        9.6235148328
  O        11.3680762686        9.2875677047       11.3238170147
  O        11.7954153046        6.4937697437       10.2721046080
  C         9.5470972400        6.1505772825        8.4975362183
  O        10.0214463747        5.1175018404        9.1142111279
  O         8.5012530433        8.7072881574        7.5488368660
  O        13.8265551471        8.2535098406       11.3617242693
  O        14.8264081757        8.0582487893        6.5889672386
  O        16.1182956774        8.5824113328       10.7326487527
  O        18.6099775546        8.8659807650       10.1874318464
  N         8.5482579607        5.9839397460        7.6267435167
  C         8.1386012748        9.8440428015       10.4121640471
  H        17.0744531597       10.7382320162        5.5106555923
  H        19.3287526128       11.2905892810        6.4251731112
  H         9.9519448150       10.7310806920        7.9085856157
  H        15.5460107205        7.7827867952        5.9595904212
  H        14.2932515046       10.9537362692        8.0535643871
  H        12.1690770045       10.4224107311        6.9162936593
  H        12.3286893798        8.7715178146        7.3006505928
  H        17.7798470873        8.6012607468       10.6525132329
  H        14.8599311916        8.2810605198       11.3429668752
  H         7.8644194243       10.3544429915       11.3480700455
  H         7.4523729847        9.8369775169        9.5946894137
  H         8.4826357135        8.7919823063       10.5987038762
  H         9.9697113465       12.5323021682        9.2475835587
  H         8.2618375614       12.2161916560        8.8755616653
  H         8.7089322099       12.6553364855       10.5012189444
  H         8.2454948602        5.0815465575        7.3108650763
  H         8.2748925165        6.8821640517        7.2710776251
  H        11.8947260176        8.8411232086       11.9949495482
  H        11.9453554150       10.9801748595        9.4739902228
  C        14.6699993438       10.2648921641        5.5548130878
  H        20.0468124850       10.2752611521        8.6441574163
  H        10.7523831546        5.3877828733        9.7135019172
  H        15.3416106896        9.9675030321        4.7738150614
  H        13.6921187584       10.1665149307        5.2208048787
  H        14.8657031160       11.3279450786        5.7607721150
  H         9.9741227776       10.6208084849       10.7604714136
      57
 i =      186, time =       93.000, E =      -288.0107166402
  C        17.3395333889       10.3573888487        6.4895744565
  C        16.4376184832        9.7458807058        7.3145872607
  C        16.8119112715        9.3522629548        8.6171366843
  C        18.1778885899        9.3612673631        8.9902801166
  C        19.0675003385       10.1056811187        8.2098487589
  C        18.6666383084       10.6654119854        6.9884815686
  C        15.8168379847        8.9981857459        9.5566378212
  C        14.3949283115        9.1951394235        9.2706418035
  C        14.0370370965        9.9232709671        7.9964761151
  C        14.9783229118        9.4735512740        6.8315733804
  C        13.4561867727        8.7868610935       10.1909468826
  C        11.9596600083        8.9329583633       10.0744884441
  C        11.6628956303       10.0093784854        9.0237585927
  C        12.5029081225        9.7551717947        7.7313439243
  C        11.3027350449        7.5201733411        9.6969297819
  C        10.1274255506        7.5283029003        8.8589175485
  C         9.5183984127        8.6552248542        8.2867766165
  C        10.1566372043       10.0102855776        8.7014634970
  N         9.3785728059       10.6448967097        9.9358465201
  C         9.0756332766       12.0705782014        9.6266583525
  O        11.3637290501        9.2867028679       11.3224654974
  O        11.7950756071        6.4911595365       10.2707796988
  C         9.5456600814        6.1483809932        8.4956640903
  O        10.0183254555        5.1193791425        9.1157155093
  O         8.4981826647        8.7058230036        7.5501431841
  O        13.8278277855        8.2542920024       11.3633550678
  O        14.8286667185        8.0592351497        6.5890341989
  O        16.1177394786        8.5837410620       10.7347046018
  O        18.6076077523        8.8664371040       10.1851106168
  N         8.5508894001        5.9827207306        7.6261502186
  C         8.1385521033        9.8450018107       10.4123552312
  H        17.0632161959       10.7425396712        5.5066125608
  H        19.3359717228       11.2971247575        6.4223900814
  H         9.9562304144       10.7124096004        7.9067947518
  H        15.5497245161        7.7915234618        5.9456697704
  H        14.2858669981       10.9585075388        8.0573402968
  H        12.1755390841       10.4367283760        6.9098968569
  H        12.3291710232        8.7632389652        7.3097395195
  H        17.7984841848        8.6080621278       10.6435098297
  H        14.8606507295        8.2822107362       11.3388827156
  H         7.8633016974       10.3453241158       11.3523277852
  H         7.4424049130        9.8472170601        9.6001835953
  H         8.4920149943        8.8009338801       10.5866106420
  H         9.9733517519       12.5324931782        9.2582232052
  H         8.2741359758       12.2189775212        8.8758879214
  H         8.7185430128       12.6529586411       10.5022695349
  H         8.2442586543        5.0907718187        7.3225258818
  H         8.2629625616        6.8833481992        7.2815111241
  H        11.9048496388        8.8550999632       11.9961202477
  H        11.9404944727       10.9843024870        9.4687485873
  C        14.6680015778       10.2630766033        5.5550810793
  H        20.0503608083       10.2745794473        8.6507932807
  H        10.7549076511        5.3920654716        9.7122264020
  H        15.3407099311        9.9623917839        4.7643086307
  H        13.6854188683       10.1610888755        5.2081807691
  H        14.8657462574       11.3422755011        5.7687536175
  H         9.9697927027       10.6052405631       10.7563092103
      57
 i =      187, time =       93.500, E =      -288.0108938258
  C        17.3418284319       10.3578005977        6.4887165528
  C        16.4350908536        9.7460568329        7.3125948120
  C        16.8081582709        9.3526305815        8.6179229869
  C        18.1795639982        9.3602711992        8.9901595703
  C        19.0704160749       10.1043296882        8.2098414773
  C        18.6671292478       10.6617029299        6.9876827342
  C        15.8171293757        9.0012062927        9.5581153227
  C        14.3974332226        9.1942776039        9.2678811206
  C        14.0360423334        9.9243009422        7.9983875815
  C        14.9760270073        9.4739847807        6.8336956439
  C        13.4548495563        8.7876860177       10.1932547260
  C        11.9611461816        8.9331946846       10.0719181513
  C        11.6660560779       10.0099899139        9.0233828921
  C        12.5025233188        9.7558951772        7.7308777270
  C        11.3034489132        7.5208045955        9.6948117656
  C        10.1300107973        7.5274559177        8.8585938920
  C         9.5215235709        8.6561548259        8.2871616572
  C        10.1583592855       10.0094646490        8.6990257715
  N         9.3789802073       10.6416179983        9.9329402339
  C         9.0780322033       12.0693468031        9.6298911826
  O        11.3592563923        9.2858984346       11.3210891308
  O        11.7946008706        6.4886784022       10.2693004292
  C         9.5443595463        6.1465311680        8.4939257893
  O        10.0150272532        5.1210428130        9.1171346613
  O         8.4951382046        8.7043240740        7.5514599649
  O        13.8289326848        8.2550673536       11.3649591844
  O        14.8310654718        8.0601837614        6.5890008988
  O        16.1173003072        8.5850259272       10.7368029914
  O        18.6053650551        8.8670224056       10.1825474856
  N         8.5538189176        5.9817036052        7.6257655223
  C         8.1388645767        9.8459716096       10.4125945238
  H        17.0521318364       10.7464394790        5.5030781884
  H        19.3435975369       11.3038224317        6.4192266932
  H         9.9601147286       10.6941449933        7.9037725267
  H        15.5511440245        7.8011138529        5.9337571966
  H        14.2785666079       10.9663003165        8.0622599625
  H        12.1823553942       10.4509097276        6.9048858737
  H        12.3295165764        8.7541043174        7.3194313500
  H        17.8144430496        8.6134979865       10.6367134227
  H        14.8624390119        8.2834738442       11.3349368403
  H         7.8610342882       10.3354871815       11.3558821357
  H         7.4302872352        9.8579268905        9.6050204522
  H         8.5007798632        8.8115707616       10.5747486187
  H         9.9784861593       12.5334687353        9.2684662632
  H         8.2873437714       12.2201782484        8.8763477710
  H         8.7290241447       12.6491729305       10.5033556789
  H         8.2419693304        5.0974969099        7.3335241363
  H         8.2488332146        6.8865103483        7.2898487667
  H        11.9158880015        8.8684822413       11.9987868826
  H        11.9355892228       10.9881102928        9.4630445818
  C        14.6663239026       10.2614809877        5.5555947078
  H        20.0539876030       10.2739419504        8.6568065480
  H        10.7605404191        5.3979945706        9.7129691950
  H        15.3403981458        9.9568990119        4.7536382965
  H        13.6745635093       10.1547496322        5.1944496915
  H        14.8652818128       11.3555271425        5.7759963052
  H         9.9679081388       10.5892835108       10.7531423300
      57
 i =      188, time =       94.000, E =      -288.0107924447
  C        17.3444563846       10.3584359575        6.4878170334
  C        16.4323587499        9.7462407104        7.3105460945
  C        16.8045383527        9.3529305156        8.6186044735
  C        18.1811993804        9.3593933039        8.9901674636
  C        19.0734253497       10.1030568424        8.2097337641
  C        18.6674454055       10.6578229862        6.9869348200
  C        15.8170789408        9.0041527589        9.5597888096
  C        14.3999206952        9.1934808907        9.2650760631
  C        14.0349008826        9.9250042495        8.0001986501
  C        14.9737938695        9.4744483337        6.8357876016
  C        13.4537213540        8.7884911856       10.1956679637
  C        11.9626291547        8.9332696605       10.0691467033
  C        11.6691189440       10.0105205145        9.0229279641
  C        12.5021987821        9.7567596969        7.7302787456
  C        11.3043250000        7.5213977797        9.6929094581
  C        10.1324412432        7.5260147727        8.8580656457
  C         9.5246330045        8.6573205574        8.2875910661
  C        10.1600739409       10.0086275652        8.6967883417
  N         9.3791318993       10.6382768376        9.9298797718
  C         9.0802566091       12.0682681647        9.6331750954
  O        11.3547324913        9.2851428627       11.3197250793
  O        11.7939946030        6.4863620343       10.2676769757
  C         9.5432304201        6.1450672667        8.4923625534
  O        10.0116168813        5.1224767181        9.1184842952
  O         8.4921813439        8.7028105498        7.5527942846
  O        13.8298491100        8.2558313147       11.3665175539
  O        14.8336064549        8.0610777552        6.5888505797
  O        16.1169759291        8.5862597884       10.7389186271
  O        18.6033943204        8.8677621224       10.1797192646
  N         8.5570064384        5.9810021297        7.6255763609
  C         8.1394973277        9.8469703984       10.4128285897
  H        17.0416034553       10.7497337694        5.5005618768
  H        19.3509493517       11.3100331146        6.4161920398
  H         9.9633702994       10.6772342945        7.8989301345
  H        15.5499577441        7.8115174721        5.9242735551
  H        14.2713959847       10.9765588648        8.0682088017
  H        12.1895308883       10.4642250841        6.9017331467
  H        12.3297491105        8.7446962633        7.3295881340
  H        17.8258043592        8.6168989948       10.6332815710
  H        14.8653864337        8.2848491078       11.3312004647
  H         7.8577821309       10.3251465226       11.3588042655
  H         7.4164803405        9.8689138791        9.6094344609
  H         8.5088250034        8.8231796876       10.5633387139
  H         9.9850446079       12.5351498680        9.2781949472
  H         8.3010042047       12.2198472262        8.8767266676
  H         8.7400277053       12.6441620793       10.5047754051
  H         8.2382590942        5.1006499870        7.3434674859
  H         8.2328993591        6.8911488451        7.2962628949
  H        11.9273934805        8.8814091986       12.0025052107
  H        11.9307841477       10.9915863169        9.4570352671
  C        14.6649285617       10.2601678296        5.5562796583
  H        20.0574448308       10.2733326419        8.6619799245
  H        10.7688264552        5.4053894471        9.7153960970
  H        15.3402741622        9.9513685868        4.7425740277
  H        13.6608883404       10.1477586004        5.1802772469
  H        14.8641075807       11.3665654430        5.7821240637
  H         9.9686167791       10.5731980820       10.7510891795
      57
 i =      189, time =       94.500, E =      -288.0108849515
  C        17.3474017628       10.3592970391        6.4868405332
  C        16.4294109589        9.7464412516        7.3084319156
  C        16.8010453344        9.3531788364        8.6191709652
  C        18.1827814901        9.3586345621        8.9902703829
  C        19.0765702745       10.1018356969        8.2095367120
  C        18.6676545172       10.6537732461        6.9861894325
  C        15.8166818775        9.0070553072        9.5616881374
  C        14.4023823847        9.1927291221        9.2622344959
  C        14.0336083173        9.9254433027        8.0019314337
  C        14.9715942262        9.4749610192        6.8378589568
  C        13.4528257676        8.7892939913       10.1981923315
  C        11.9641190836        8.9331865570       10.0661572034
  C        11.6721065279       10.0109809805        9.0223728830
  C        12.5019286950        9.7577703452        7.7295136907
  C        11.3053782894        7.5219458770        9.6911975610
  C        10.1347368071        7.5239805868        8.8573140736
  C         9.5277403893        8.6587076099        8.2880501582
  C        10.1618132493       10.0077122548        8.6947623231
  N         9.3790340122       10.6348386865        9.9266353375
  C         9.0824131617       12.0673103437        9.6365455889
  O        11.3501337555        9.2844040228       11.3183840473
  O        11.7932479132        6.4841849649       10.2658833605
  C         9.5422792413        6.1439844447        8.4909777747
  O        10.0080911591        5.1237080870        9.1198212786
  O         8.4893012794        8.7012656280        7.5541847443
  O        13.8305858519        8.2565980363       11.3680499637
  O        14.8363349143        8.0619283016        6.5885765700
  O        16.1167558878        8.5874664359       10.7410801509
  O        18.6017621295        8.8686877527       10.1765547423
  N         8.5604630565        5.9806911301        7.6255423116
  C         8.1404075076        9.8480477655       10.4129997749
  H        17.0317609205       10.7523480011        5.4994049775
  H        19.3575726557       11.3152998582        6.4136762003
  H         9.9658898442       10.6620833618        7.8916943049
  H        15.5460817783        7.8228424965        5.9171822978
  H        14.2641895187       10.9887262086        8.0751790678
  H        12.1971927956       10.4763616600        6.9006998345
  H        12.3299016546        8.7353847399        7.3403037717
  H        17.8314154437        8.6178645812       10.6339708999
  H        14.8695703815        8.2863669838       11.3276519546
  H         7.8536489558       10.3142912339       11.3612682083
  H         7.4012472391        9.8802292196        9.6138623380
  H         8.5162825327        8.8352159674       10.5523219235
  H         9.9929708428       12.5374273784        9.2875768876
  H         8.3149507191       12.2180739997        8.8767875770
  H         8.7514394384       12.6380436825       10.5068976782
  H         8.2328567068        5.0997379172        7.3523983465
  H         8.2153187306        6.8966609038        7.3011893405
  H        11.9390852960        8.8943801910       12.0067941037
  H        11.9261088129       10.9948187296        9.4507454893
  C        14.6637225957       10.2591450254        5.5570652270
  H        20.0606064780       10.2727255977        8.6662464074
  H        10.7793106366        5.4141799018        9.7190823332
  H        15.3399288332        9.9460028029        4.7316231998
  H        13.6456046888       10.1402372972        5.1660696662
  H        14.8620456878       11.3747690495        5.7869710672
  H         9.9718825977       10.5568695859       10.7499915390
      57
 i =      190, time =       95.000, E =      -288.0113233888
  C        17.3506051365       10.3603707853        6.4857760441
  C        16.4262821582        9.7466660104        7.3062738773
  C        16.7977244708        9.3533857399        8.6196034414
  C        18.1842728667        9.3580095869        8.9904370323
  C        19.0798412541       10.1006588590        8.2092606305
  C        18.6678151470       10.6496098755        6.9854166763
  C        15.8159376651        9.0099007823        9.5638089418
  C        14.4047717889        9.1920145798        9.2594088236
  C        14.0321802289        9.9256810739        8.0035810235
  C        14.9694337862        9.4755350618        6.8398868575
  C        13.4522018021        8.7900986319       10.2007963931
  C        11.9656033612        8.9329468890       10.0629766949
  C        11.6749931216       10.0113726379        9.0217033930
  C        12.5017157500        9.7589111117        7.7285698723
  C        11.3066049574        7.5224359415        9.6896762095
  C        10.1368815303        7.5213816121        8.8563300187
  C         9.5308123052        8.6602790399        8.2885188845
  C        10.1635767068       10.0066860572        8.6929762347
  N         9.3787028747       10.6313209964        9.9232402959
  C         9.0845840361       12.0664584368        9.6399833401
  O        11.3455134774        9.2836627055       11.3170994269
  O        11.7923618424        6.4821545789       10.2639196576
  C         9.5415308116        6.1432968163        8.4898012341
  O        10.0045071976        5.1247452810        9.1211841177
  O         8.4865326354        8.6996963333        7.5556491197
  O        13.8311425213        8.2573699201       11.3695522841
  O        14.8392407939        8.0627380042        6.5881874250
  O        16.1166358138        8.5886481486       10.7432866581
  O        18.6005152561        8.8698018448       10.1730579743
  N         8.5641256167        5.9808224854        7.6256070674
  C         8.1415334256        9.8492432704       10.4130421260
  H        17.0228764329       10.7542002820        5.4998747278
  H        19.3629759584       11.3191372410        6.4120459660
  H         9.9675698974       10.6491781881        7.8817640041
  H        15.5396730063        7.8349496385        5.9123866169
  H        14.2568770948       11.0019449341        8.0830500190
  H        12.2053103650       10.4868965691        6.9019764466
  H        12.3300028723        8.7266701093        7.3514966414
  H        17.8307437716        8.6162248816       10.6390834273
  H        14.8749515271        8.2880355410       11.3243296037
  H         7.8487959391       10.3030830215       11.3634179000
  H         7.3851456619        9.8917352788        9.6187145769
  H         8.5231840574        8.8468861964       10.5418123095
  H        10.0019986829       12.5401142335        9.2966632875
  H         8.3287890729       12.2149754010        8.8762740543
  H         8.7629594106       12.6310396079       10.5100882273
  H         8.2257733213        5.0947968569        7.3604067240
  H         8.1965898568        6.9022737491        7.3050053701
  H        11.9504503486        8.9076900071       12.0110723651
  H        11.9216679694       10.9978484076        9.4442996082
  C        14.6626282509       10.2584244527        5.5578674601
  H        20.0633405523       10.2721112704        8.6694797189
  H        10.7913304000        5.4241578373        9.7235149478
  H        15.3389856311        9.9410676717        4.7214282715
  H        13.6301353104       10.1324194185        5.1524684801
  H        14.8589799086       11.3795602424        5.7903262469
  H         9.9775012234       10.5404519254       10.7495291082
      57
 i =      191, time =       95.500, E =      -288.0117902277
  C        17.3539661781       10.3616238611        6.4846367927
  C        16.4230472948        9.7469211056        7.3041170254
  C        16.7946502118        9.3535583644        8.6198820927
  C        18.1856222620        9.3575380517        8.9906358844
  C        19.0831849826       10.0995313176        8.2089165477
  C        18.6679783165       10.6454294324        6.9846041903
  C        15.8148624945        9.0126477735        9.5661118012
  C        14.4070178577        9.1913372753        9.2566830025
  C        14.0306505971        9.9257845571        8.0051261657
  C        14.9673420170        9.4761756104        6.8418265551
  C        13.4518888674        8.7908994814       10.2034194958
  C        11.9670534645        8.9325564034       10.0596707368
  C        11.6777221467       10.0116927231        9.0209143076
  C        12.5015678328        9.7601454935        7.7274597712
  C        11.3079801664        7.5228535164        9.6883557051
  C        10.1388398616        7.5182869308        8.8551200304
  C         9.5337826631        8.6619741170        8.2889730407
  C        10.1653368260       10.0055495362        8.6914519209
  N         9.3781718232       10.6277809233        9.9197798263
  C         9.0868308685       12.0657068157        9.6434276006
  O        11.3409784515        9.2829113519       11.3159148602
  O        11.7913496474        6.4802958208       10.2618108557
  C         9.5410159872        6.1430169622        8.4888749533
  O        10.0009645428        5.1255891347        9.1225936837
  O         8.4839385102        8.6981277701        7.5571877175
  O        13.8315194980        8.2581407976       11.3710040784
  O        14.8422634884        8.0635057216        6.5877109757
  O        16.1166123703        8.5897935234       10.7455154151
  O        18.5996493234        8.8710709226       10.1693147654
  N         8.5678650085        5.9814005648        7.6256985133
  C         8.1427939682        9.8505830147       10.4128924305
  H        17.0152768391       10.7552475893        5.5020851659
  H        19.3667245298       11.3211282658        6.4115860539
  H         9.9683691193       10.6388889251        7.8692515418
  H        15.5312112290        7.8474776483        5.9095960016
  H        14.2494751739       11.0151439700        8.0915861614
  H        12.2137111377       10.4954182356        6.9055834403
  H        12.3300767255        8.7190989282        7.3629284983
  H        17.8242920526        8.6122023093       10.6481827799
  H        14.8813515033        8.2898408396       11.3213082613
  H         7.8434560003       10.2918177301       11.3653806005
  H         7.3689598531        9.9031491089        9.6243329132
  H         8.5294998272        8.8572579750       10.5320225806
  H        10.0116703104       12.5429536034        9.3054299585
  H         8.3419835869       12.2107372036        8.8749566391
  H         8.7741576295       12.6234677371       10.5146494776
  H         8.2173556476        5.0865370818        7.3676817266
  H         8.1774882621        6.9071499748        7.3080600065
  H        11.9608549037        8.9214398325       12.0147371725
  H        11.9176104573       11.0006858089        9.4378981178
  C        14.6615809266       10.2580080380        5.5585978522
  H        20.0655469112       10.2714952090        8.6715583598
  H        10.8040731389        5.4349887493        9.7281414873
  H        15.3371450059        9.9368444306        4.7126648547
  H        13.6159450822       10.1246183854        5.1402213572
  H        14.8548839140       11.3805663973        5.7920121467
  H         9.9850506244       10.5243021492       10.7492376074
      57
 i =      192, time =       96.000, E =      -288.0117270082
  C        17.3574591511       10.3630432461        6.4834226193
  C        16.4197109495        9.7472191252        7.3019553736
  C        16.7918154742        9.3537070310        8.6199991260
  C        18.1868144871        9.3572256422        8.9908420924
  C        19.0866180830       10.0984311776        8.2085047727
  C        18.6681906331       10.6412232274        6.9837311782
  C        15.8134578060        9.0153226998        9.5685989465
  C        14.4091058843        9.1906814375        9.2540756559
  C        14.0290194075        9.9258226611        8.0065838238
  C        14.9652990731        9.4769012234        6.8436799610
  C        13.4519096363        8.7917084668       10.2060626034
  C        11.9684757990        8.9320141602       10.0562309545
  C        11.6803032382       10.0119470222        9.0199851475
  C        12.5014917322        9.7614591016        7.7261861341
  C        11.3095034205        7.5231980588        9.6872085050
  C        10.1406280304        7.5147070068        8.8536681767
  C         9.5366561070        8.6637662527        8.2894005725
  C        10.1670996988       10.0043001006        8.6901456511
  N         9.3774724557       10.6241938474        9.9162673302
  C         9.0892620766       12.0650330400        9.6468964925
  O        11.3365263269        9.2821299428       11.3148378645
  O        11.7902041846        6.4785847405       10.2595365246
  C         9.5407494977        6.1431394841        8.4882153392
  O         9.9974771161        5.1262640869        9.1240975117
  O         8.4815176796        8.6965490974        7.5588346808
  O        13.8317329029        8.2589223401       11.3724193127
  O        14.8453954898        8.0642526828        6.5871790315
  O        16.1166809091        8.5909168745       10.7477976395
  O        18.5990834490        8.8724695803       10.1653622517
  N         8.5716214011        5.9823992478        7.6257400937
  C         8.1441363696        9.8521171084       10.4124948969
  H        17.0090480972       10.7555384281        5.5060350214
  H        19.3686176938       11.3210450117        6.4124492507
  H         9.9683549032       10.6310601372        7.8543227601
  H        15.5212222911        7.8602838608        5.9082031830
  H        14.2418496865       11.0275886612        8.1007283282
  H        12.2223680108       10.5018656170        6.9114530622
  H        12.3301421910        8.7129539569        7.3745900284
  H        17.8132934810        8.6062614226       10.6604247834
  H        14.8886697445        8.2918059924       11.3185905184
  H         7.8377563740       10.2805290637       11.3673214718
  H         7.3530883735        9.9144454226        9.6311200847
  H         8.5353414342        8.8657228801       10.5229068815
  H        10.0217005584       12.5457379040        9.3140691437
  H         8.3543592279       12.2054773892        8.8726370563
  H         8.7848845012       12.6154629510       10.5209101756
  H         8.2079728451        5.0759639125        7.3747056413
  H         8.1583706676        6.9106521470        7.3107530179
  H        11.9699745030        8.9359729000       12.0173640867
  H        11.9139790885       11.0034041569        9.4315906933
  C        14.6604988232       10.2578702007        5.5591959801
  H        20.0672480201       10.2708775043        8.6724615674
  H        10.8170738595        5.4465884871        9.7325832924
  H        15.3341604934        9.9334606915        4.7056820053
  H        13.6039364461       10.1169450883        5.1296960392
  H        14.8496972928       11.3777211583        5.7919732203
  H         9.9941705793       10.5084126593       10.7485746808
      57
 i =      193, time =       96.500, E =      -288.0107608305
  C        17.3609930627       10.3645845969        6.4821676754
  C        16.4163432100        9.7475680914        7.2998235111
  C        16.7892632775        9.3538376258        8.6199464787
  C        18.1878131705        9.3570848233        8.9910293511
  C        19.0900856538       10.0973579769        8.2080289613
  C        18.6684858787       10.6370536975        6.9828030667
  C        15.8117539444        9.0179023312        9.5712182794
  C        14.4109821588        9.1900447771        9.2516553724
  C        14.0273162642        9.9258554977        8.0079426622
  C        14.9633251233        9.4777167408        6.8454130623
  C        13.4522842546        8.7925208788       10.2086775547
  C        11.9698502926        8.9313282501       10.0527140631
  C        11.6826958173       10.0121363104        9.0189136638
  C        12.5014995436        9.7628089706        7.7247881447
  C        11.3111414992        7.5234648123        9.6862267608
  C        10.1422295207        7.5107216109        8.8519871882
  C         9.5393818270        8.6655930027        8.2897812776
  C        10.1688313178       10.0029764377        8.6890170086
  N         9.3766523194       10.6206038757        9.9127854471
  C         9.0919302955       12.0644316848        9.6503425080
  O        11.3322348354        9.2813183346       11.3138885766
  O        11.7889403431        6.4770288421       10.2571196570
  C         9.5407511923        6.1436553413        8.4878534187
  O         9.9941216494        5.1267802647        9.1257076936
  O         8.4793155679        8.6949802196        7.5605928506
  O        13.8317965083        8.2597112429       11.3737846272
  O        14.8485566552        8.0649883210        6.5866455840
  O        16.1168370625        8.5920093628       10.7501232894
  O        18.5987234765        8.8739356183       10.1613314420
  N         8.5752557172        5.9837517734        7.6256557303
  C         8.1454891166        9.8538571078       10.4118112548
  H        17.0043565603       10.7551639746        5.5115228958
  H        19.3685306634       11.3187648246        6.4146766612
  H         9.9676549499       10.6254969333        7.8376830539
  H        15.5105890499        7.8729356446        5.9074388615
  H        14.2340388380       11.0383888666        8.1102419391
  H        12.2310471181       10.5061626328        6.9192894068
  H        12.3302076759        8.7085618607        7.3862159931
  H        17.7995600656        8.5991382278       10.6744272148
  H        14.8966313657        8.2939140795       11.3162373217
  H         7.8319421852       10.2694591992       11.3693453417
  H         7.3381874169        9.9253805694        9.6392708706
  H         8.5406633375        8.8716319991       10.5145745375
  H        10.0316088838       12.5482106723        9.3226020786
  H         8.3655712004       12.1994107627        8.8692328928
  H         8.7948095631       12.6072700786       10.5289978315
  H         8.1982852523        5.0644900692        7.3818594637
  H         8.1399474608        6.9121820055        7.3133767291
  H        11.9773869272        8.9512787208       12.0185893909
  H        11.9108820325       11.0060110487        9.4255436103
  C        14.6593302139       10.2579780761        5.5596015420
  H        20.0684926308       10.2702786960        8.6721766925
  H        10.8297132499        5.4586725819        9.7364660066
  H        15.3299257612        9.9310672600        4.7008619185
  H        13.5950200583       10.1096318932        5.1213871305
  H        14.8434930080       11.3712041389        5.7901963052
  H        10.0043041025       10.4930895320       10.7470093879
      57
 i =      194, time =       97.000, E =      -288.0089716147
  C        17.3645181695       10.3662143128        6.4809034445
  C        16.4129785450        9.7479796100        7.2977310264
  C        16.7869982458        9.3539564499        8.6197213516
  C        18.1885994550        9.3571237605        8.9911752974
  C        19.0935650578       10.0962989273        8.2074848350
  C        18.6688899163       10.6329264387        6.9818254776
  C        15.8097713837        9.0203949738        9.5739396934
  C        14.4126197080        9.1894184503        9.2494590314
  C        14.0255516163        9.9259329098        8.0092081089
  C        14.9614177698        9.4786339818        6.8470134291
  C        13.4530263122        8.7933398754       10.2112473380
  C        11.9711739705        8.9305013847       10.0491389012
  C        11.6848896804       10.0122652851        9.0176897001
  C        12.5016050492        9.7641634749        7.7233040191
  C        11.3128743200        7.5236548134        9.6853864914
  C        10.1436512901        7.5063759765        8.8500771938
  C         9.5419426455        8.6674106366        8.2901002006
  C        10.1705131018       10.0016159499        8.6879936106
  N         9.3757524826       10.6170155771        9.9093753968
  C         9.0948983861       12.0638935920        9.6537591362
  O        11.3281232895        9.2804724805       11.3130652116
  O        11.7875616094        6.4756142457       10.2545593265
  C         9.5410337981        6.1445512510        8.4878101757
  O         9.9909294537        5.1271555717        9.1274447254
  O         8.4773480224        8.6934240091        7.5624820746
  O        13.8317286539        8.2605127121       11.3751027632
  O        14.8516920393        8.0657312472        6.5861675404
  O        16.1170774893        8.5930737783       10.7525084681
  O        18.5984664154        8.8754204002       10.1573127077
  N         8.5786736770        5.9853894217        7.6253788616
  C         8.1468063190        9.8558150025       10.4108145980
  H        17.0012383124       10.7542730412        5.5182539364
  H        19.3664973700       11.3142968595        6.4182077945
  H         9.9664458966       10.6217660718        7.8200692896
  H        15.5001948642        7.8851261940        5.9063728788
  H        14.2260274977       11.0469310769        8.1199932670
  H        12.2395722482       10.5084423134        6.9287244938
  H        12.3302718100        8.7060762894        7.3976395299
  H        17.7847933182        8.5915408952       10.6888699196
  H        14.9050272593        8.2961673422       11.3142776901
  H         7.8262071479       10.2587103182       11.3715462118
  H         7.3246548955        9.9358456727        9.6489428384
  H         8.5454235620        8.8746428566       10.5070026123
  H        10.0410535528       12.5501699931        9.3311324667
  H         8.3755124755       12.1926949805        8.8647428866
  H         8.8037649540       12.5989869724       10.5389766208
  H         8.1888814691        5.0534263893        7.3895691830
  H         8.1226662400        6.9113283009        7.3161882486
  H        11.9828852236        8.9674272084       12.0182194645
  H        11.9083749830       11.0085269950        9.4198432074
  C        14.6580212824       10.2582842851        5.5597755544
  H        20.0694083476       10.2697197482        8.6707397930
  H        10.8416279607        5.4711015339        9.7395664399
  H        15.3244039768        9.9297218090        4.6983759196
  H        13.5897154564       10.1027938894        5.1155674223
  H        14.8363318931       11.3614042911        5.7867313559
  H        10.0149975986       10.4784583671       10.7440660103
      57
 i =      195, time =       97.500, E =      -288.0067967315
  C        17.3679579854       10.3678807212        6.4796818318
  C        16.4096812591        9.7484616677        7.2957048799
  C        16.7850383172        9.3540676317        8.6193265115
  C        18.1891522517        9.3573494221        8.9912581096
  C        19.0969985759       10.0952505876        8.2068699339
  C        18.6694139729       10.6288727772        6.9808218018
  C        15.8075524900        9.0227884487        9.5767049799
  C        14.4139812689        9.1888000981        9.2475392175
  C        14.0237501569        9.9260914207        8.0103747299
  C        14.9595916191        9.4796559346        6.8484557256
  C        13.4541364181        8.7941601890       10.2137348627
  C        11.9724337016        8.9295442517       10.0455554612
  C        11.6868573620       10.0123387794        9.0163164078
  C        12.5018233400        9.7654769694        7.7217966791
  C        11.3146638992        7.5237689976        9.6846690129
  C        10.1448910993        7.5017573694        8.8479582350
  C         9.5443000569        8.6691597617        8.2903397525
  C        10.1721098704       10.0002738094        8.6870035562
  N         9.3748204906       10.6134654102        9.9061022544
  C         9.0981830868       12.0634182783        9.6571136555
  O        11.3242364370        9.2795999744       11.3123631292
  O        11.7860850593        6.4743376605       10.2518777902
  C         9.5416021037        6.1458008644        8.4881030116
  O         9.9879530817        5.1274046940        9.1293063100
  O         8.4756458645        8.6918974735        7.5645042737
  O        13.8315494536        8.2613247255       11.3763654199
  O        14.8547169524        8.0664920145        6.5858079873
  O        16.1173968830        8.5941032301       10.7549484084
  O        18.5982247933        8.8768668390       10.1534224427
  N         8.5817625481        5.9872271616        7.6248592640
  C         8.1480443628        9.8579658638       10.4095035930
  H        16.9996962147       10.7530693688        5.5257545772
  H        19.3627056281       11.3078212966        6.4228432315
  H         9.9649385111       10.6193958594        7.8024652806
  H        15.4910139770        7.8964623307        5.9040483642
  H        14.2179007376       11.0526872150        8.1297680836
  H        12.2476601843       10.5089515506        6.9391836748
  H        12.3303213201        8.7055608705        7.4085683349
  H        17.7705830832        8.5841816648       10.7024214843
  H        14.9135681642        8.2985442008       11.3127575657
  H         7.8208053278       10.2484599708       11.3739596121
  H         7.3129067408        9.9456571494        9.6600885619
  H         8.5494634205        8.8746390986       10.5002057400
  H        10.0496655029       12.5514345361        9.3396684197
  H         8.3840974617       12.1855416009        8.8593231876
  H         8.8115553767       12.5907147236       10.5506743182
  H         8.1803925517        5.0440383825        7.3981153318
  H         8.1070457092        6.9078400378        7.3193480871
  H        11.9863433620        8.9842719712       12.0162156458
  H        11.9065224290       11.0109304872        9.4146133556
  C        14.6565390559       10.2587260119        5.5596926494
  H        20.0701648574       10.2692318477        8.6682336938
  H        10.8524546520        5.4836364498        9.7417265211
  H        15.3177098607        9.9294377384        4.6982808886
  H        13.5883381904       10.0965715145        5.1124552660
  H        14.8283802070       11.3490347846        5.7817207577
  H        10.0257385688       10.4647624330       10.7393990051
      57
 i =      196, time =       98.000, E =      -288.0047091724
  C        17.3712923636       10.3695539533        6.4785436792
  C        16.4064661940        9.7490284914        7.2937411574
  C        16.7833651588        9.3541760130        8.6187633044
  C        18.1894648391        9.3577703514        8.9912587688
  C        19.1003758672       10.0941940173        8.2061714760
  C        18.6700646119       10.6248536526        6.9798093976
  C        15.8051124305        9.0251067693        9.5794946986
  C        14.4150555248        9.1881792718        9.2459145040
  C        14.0219091718        9.9263558080        8.0114548530
  C        14.9578344623        9.4807989940        6.8497380234
  C        13.4556222578        8.7949874695       10.2161423857
  C        11.9736367756        8.9284545027       10.0419604981
  C        11.6886035828       10.0123642724        9.0147806566
  C        12.5021734335        9.7667223130        7.7203168251
  C        11.3164956233        7.5238129101        9.6840418221
  C        10.1459696575        7.4968899575        8.8456239441
  C         9.5464529177        8.6708082214        8.2904866100
  C        10.1736107305        9.9989853413        8.6859596543
  N         9.3738873523       10.6099380240        9.9029740052
  C         9.1018260439       12.0630012395        9.6604273936
  O        11.3205492990        9.2786992757       11.3117568751
  O        11.7845081094        6.4731747591       10.2490592275
  C         9.5424611003        6.1473896512        8.4887463095
  O         9.9851935708        5.1275469862        9.1313101350
  O         8.4742111310        8.6903954036        7.5666888446
  O        13.8312771761        8.2621567779       11.3775832572
  O        14.8575989975        8.0672880585        6.5856163221
  O        16.1177936557        8.5951062891       10.7574725052
  O        18.5979271208        8.8782468466       10.1497045330
  N         8.5844749964        5.9892101588        7.6240574919
  C         8.1491933752        9.8602947773       10.4078764196
  H        16.9996431915       10.7517791015        5.5335588241
  H        19.3574327511       11.2995671068        6.4283395548
  H         9.9633242803       10.6178667148        7.7856002033
  H        15.4837328718        7.9067841376        5.8995995490
  H        14.2096529021       11.0554034103        8.1395048319
  H        12.2551250936       10.5080795883        6.9501340504
  H        12.3303324724        8.7069462516        7.4188552808
  H        17.7579661942        8.5775509998       10.7141658025
  H        14.9221020535        8.3010541111       11.3116947055
  H         7.8159176072       10.2387115039       11.3766131480
  H         7.3030631534        9.9548020993        9.6726943018
  H         8.5526129579        8.8717827046       10.4940699899
  H        10.0572814861       12.5518924980        9.3483183432
  H         8.3914788481       12.1780527120        8.8531721238
  H         8.8181605855       12.5823639115       10.5639309010
  H         8.1732286868        5.0372048439        7.4077996272
  H         8.0932630001        6.9015906697        7.3229858520
  H        11.9878364377        9.0018464257       12.0126741866
  H        11.9053433471       11.0132127394        9.4098832481
  C        14.6548388604       10.2592337093        5.5593433123
  H        20.0709792647       10.2688412374        8.6647385606
  H        10.8620868054        5.4962228702        9.7429052386
  H        15.3099714509        9.9301603956        4.7004778592
  H        13.5909140275       10.0909723093        5.1120997718
  H        14.8197326939       11.3348801702        5.7753043991
  H        10.0362252801       10.4520223798       10.7327314832
      57
 i =      197, time =       98.500, E =      -288.0030019918
  C        17.3744944773       10.3711977712        6.4775392094
  C        16.4033584600        9.7496931687        7.2918424258
  C        16.7819650971        9.3542853859        8.6180351910
  C        18.1895308063        9.3583960167        8.9911579142
  C        19.1036731836       10.0931135908        8.2053770498
  C        18.6708363806       10.6208334318        6.9788163045
  C        15.8024744471        9.0273649949        9.5822816454
  C        14.4158277749        9.1875486175        9.2446082589
  C        14.0200302058        9.9267378467        8.0124558694
  C        14.9561413493        9.4820767887        6.8508532471
  C        13.4574852513        8.7958236136       10.2184658358
  C        11.9747873374        8.9272320232       10.0383616524
  C        11.6901263792       10.0123496041        9.0130749044
  C        12.5026757414        9.7678679687        7.7189274474
  C        11.3183480602        7.5237921619        9.6834745024
  C        10.1469048469        7.4918127669        8.8430753352
  C         9.5483924594        8.6723185890        8.2905261947
  C        10.1750003854        9.9977866429        8.6847827228
  N         9.3729830862       10.6064303217        9.9000016445
  C         9.1058418611       12.0626418593        9.6637151641
  O        11.3170403853        9.2777741679       11.3112150195
  O        11.7828331453        6.4721059441       10.2460960665
  C         9.5436098053        6.1492989018        8.4897509840
  O         9.9826580798        5.1276002506        9.1334640171
  O         8.4730518873        8.6889182964        7.5690587700
  O        13.8309290638        8.2630156627       11.3787628348
  O        14.8603107913        8.0681284837        6.5856269624
  O        16.1182649410        8.5960883503       10.7601007852
  O        18.5975213318        8.8795350244       10.1462019973
  N         8.5867715265        5.9912861641        7.6229506805
  C         8.1502531385        9.8627636692       10.4059478630
  H        17.0009645272       10.7506569164        5.5411124743
  H        19.3510802129       11.2898908340        6.4343486817
  H         9.9617826674       10.6167190204        7.7702050429
  H        15.4788010664        7.9159792791        5.8924255618
  H        14.2013283221       11.0549486371        8.1491226498
  H        12.2617339041       10.5063037189        6.9609346114
  H        12.3302698014        8.7100733746        7.4282980060
  H        17.7477160932        8.5720497669       10.7233535238
  H        14.9304722702        8.3036981467       11.3111114310
  H         7.8117539921       10.2294875488       11.3794899155
  H         7.2951823897        9.9632554460        9.6866089895
  H         8.5546197509        8.8664350394       10.4884928283
  H        10.0637864655       12.5514712497        9.3571373369
  H         8.3978547722       12.1703443050        8.8465965316
  H         8.8235722338       12.5738134309       10.5784343235
  H         8.1677256561        5.0335868651        7.4188078609
  H         8.0814511499        6.8925960097        7.3271505447
  H        11.9875470245        9.0200860059       12.0078301844
  H        11.9048558882       11.0153341522        9.4056893262
  C        14.6528874575       10.2597259637        5.5587311293
  H        20.0720859275       10.2685761998        8.6603519200
  H        10.8704454574        5.5087645434        9.7431096295
  H        15.3014298580        9.9317898313        4.7047539853
  H        13.5972748807       10.0859893059        5.1144829253
  H        14.8105377597       11.3199699597        5.7676808863
  H        10.0461809625       10.4402934501       10.7239141099
      57
 i =      198, time =       99.000, E =      -288.0017127816
  C        17.3775351138       10.3727729429        6.4767228298
  C        16.4003883975        9.7504675912        7.2900150817
  C        16.7808252212        9.3543988300        8.6171481626
  C        18.1893458648        9.3592360118        8.9909359348
  C        19.1068596864       10.0919956008        8.2044756636
  C        18.6717122209       10.6167752457        6.9778789568
  C        15.7996679512        9.0295725407        9.5850349374
  C        14.4162838965        9.1869031000        9.2436441576
  C        14.0181172312        9.9272357628        8.0133821986
  C        14.9545119688        9.4835009574        6.8517921140
  C        13.4597196456        8.7966677910       10.2206984393
  C        11.9758881758        8.9258787469       10.0347731555
  C        11.6914209981       10.0123031630        9.0111964804
  C        12.5033504955        9.7688824169        7.7176984579
  C        11.3201956976        7.5237127659        9.6829373507
  C        10.1477144198        7.4865758090        8.8403194716
  C         9.5501066601        8.6736513335        8.2904436691
  C        10.1762626752        9.9967103426        8.6834040251
  N         9.3721353307       10.6029467878        9.8971936972
  C         9.1102221087       12.0623403130        9.6669898381
  O        11.3136858993        9.2768321242       11.3106990414
  O        11.7810660405        6.4711141006       10.2429855154
  C         9.5450395690        6.1515046100        8.4911219934
  O         9.9803556419        5.1275821591        9.1357685187
  O         8.4721784190        8.6874702688        7.5716320392
  O        13.8305216342        8.2639063998       11.3799080878
  O        14.8628410349        8.0690139166        6.5858497395
  O        16.1188060387        8.5970532881       10.7628457249
  O        18.5969712941        8.8807101285       10.1429529775
  N         8.5886289189        5.9934067705        7.6215335280
  C         8.1512337022        9.8653166375       10.4037483281
  H        17.0035189613       10.7499705789        5.5478160686
  H        19.3441699461       11.2792716166        6.4404255309
  H         9.9604707083       10.6155694413        7.7569452160
  H        15.4763101495        7.9240210688        5.8823290633
  H        14.1930100693       11.0513422835        8.1585368257
  H        12.2672321484       10.5041693164        6.9708791339
  H        12.3300867510        8.7146833859        7.4366603773
  H        17.7403791548        8.5679861440       10.7294129981
  H        14.9385305490        8.3064712105       11.3110293172
  H         7.8085414867       10.2208168401       11.3825351614
  H         7.2892288120        9.9709995624        9.7015559148
  H         8.5551833921        8.8591258886       10.4833758357
  H        10.0691371187       12.5501463540        9.3661371952
  H         8.4034657263       12.1625433314        8.8399862584
  H         8.8278050079       12.5649178700       10.5937508302
  H         8.1641149149        5.0335917528        7.4312213648
  H         8.0716555191        6.8810371894        7.3318116560
  H        11.9857828254        9.0388544116       12.0020575929
  H        11.9050709998       11.0172301028        9.4020657753
  C        14.6506637216       10.2601124795        5.5578753208
  H        20.0737190528       10.2684622126        8.6551836130
  H        10.8774821152        5.5211333420        9.7423894452
  H        15.2924364501        9.9341739482        4.7107679201
  H        13.6070232152       10.0815833880        5.1194932094
  H        14.8009843307       11.3055459102        5.7591026085
  H        10.0553718329       10.4296390056       10.7129317521
      57
 i =      199, time =       99.500, E =      -288.0007178594
  C        17.3803642009       10.3742300028        6.4761522051
  C        16.3976082849        9.7513566394        7.2882798883
  C        16.7799388711        9.3545182663        8.6161170515
  C        18.1889111031        9.3602928870        8.9905752716
  C        19.1098806712       10.0908356687        8.2034655345
  C        18.6726587637       10.6126684464        6.9770454369
  C        15.7967470772        9.0317191387        9.5877054942
  C        14.4164100978        9.1862441637        9.2430487461
  C        14.0161887741        9.9278299102        8.0142299344
  C        14.9529602193        9.4850710687        6.8525389814
  C        13.4622951702        8.7975112264       10.2228175150
  C        11.9769343073        8.9244082124       10.0312381407
  C        11.6924740657       10.0122339691        9.0091607396
  C        12.5042105370        9.7697325836        7.7167078328
  C        11.3219975430        7.5235824483        9.6824046177
  C        10.1484121375        7.4812734562        8.8373883735
  C         9.5515716325        8.6747580991        8.2902256238
  C        10.1773744112        9.9957901017        8.6817779289
  N         9.3713737889       10.5995208350        9.8945721615
  C         9.1149076561       12.0620965694        9.6702418575
  O        11.3104799337        9.2758893619       11.3101673926
  O        11.7792277424        6.4701900532       10.2397512702
  C         9.5467221700        6.1539617084        8.4928457567
  O         9.9783100390        5.1275110567        9.1382022466
  O         8.4716061565        8.6860675755        7.5744036660
  O        13.8300733155        8.2648264323       11.3810147494
  O        14.8651819509        8.0699313267        6.5862636758
  O        16.1194058779        8.5979978416       10.7656933207
  O        18.5962581932        8.8817478514       10.1400111771
  N         8.5900346860        5.9955133836        7.6198297169
  C         8.1521479459        9.8678683539       10.4013379114
  H        17.0071309761       10.7499805667        5.5530409246
  H        19.3373686461       11.2683612673        6.4460093971
  H         9.9595232913       10.6141327081        7.7464536343
  H        15.4759707827        7.9309228934        5.8696543289
  H        14.1848702342       11.0448081918        8.1676062079
  H        12.2713369991       10.5022564681        6.9791943358
  H        12.3297291460        8.7203850505        7.4436356550
  H        17.7363582642        8.5656018108       10.7319162783
  H        14.9460990395        8.3093453299       11.3114622074
  H         7.8065309681       10.2127868302       11.3856435289
  H         7.2850919960        9.9779848263        9.7170435177
  H         8.5539946745        8.8505529075       10.4786577059
  H        10.0733425763       12.5479589357        9.3752296347
  H         8.4085405873       12.1548403186        8.8338242667
  H         8.8308727147       12.5555875081       10.6092559067
  H         8.1625214209        5.0373362346        7.4449372467
  H         8.0638624290        6.8673682872        7.3368261117
  H        11.9829903182        9.0578352931       11.9958948858
  H        11.9059852911       11.0188053908        9.3990627225
  C        14.6481776636       10.2602993883        5.5568195753
  H        20.0760768506       10.2685171320        8.6493854429
  H        10.8831346317        5.5330906893        9.7408395226
  H        15.2835053884        9.9370900635        4.7180038775
  H        13.6194270483       10.0776980378        5.1268640253
  H        14.7913496163       11.2930701944        5.7499192382
  H        10.0635598456       10.4201846046       10.6999856555
      57
 i =      200, time =      100.000, E =      -287.9989052225
  C        17.3829316374       10.3755235183        6.4758737334
  C        16.3950701682        9.7523609896        7.2866592169
  C        16.7792954969        9.3546451570        8.6149618232
  C        18.1882352422        9.3615638653        8.9900614848
  C        19.1126823532       10.0896327904        8.2023515565
  C        18.6736344649       10.6085083328        6.9763642787
  C        15.7937738848        9.0337891253        9.5902454771
  C        14.4162011986        9.1855760373        9.2428393395
  C        14.0142662564        9.9284844952        8.0149934774
  C        14.9515029267        9.4867810798        6.8530809040
  C        13.4651661470        8.7983424481       10.2248002398
  C        11.9779203596        8.9228389673       10.0278052997
  C        11.6932752563       10.0121509853        9.0069916157
  C        12.5052605222        9.7703972843        7.7160230262
  C        11.3237104244        7.5234106125        9.6818517815
  C        10.1490141084        7.4760120382        8.8343242200
  C         9.5527665586        8.6755942412        8.2898621876
  C        10.1783160322        9.9950506974        8.6798788605
  N         9.3707230522       10.5961921599        9.8921523370
  C         9.1198146772       12.0619057743        9.6734590610
  O        11.3074134088        9.2749637549       11.3095752907
  O        11.7773436350        6.4693260075       10.2364280482
  C         9.5486152992        6.1566143083        8.4948932855
  O         9.9765421851        5.1274063569        9.1407351962
  O         8.4713453820        8.6847288905        7.5773581090
  O        13.8296024029        8.2657706719       11.3820761794
  O        14.8673436218        8.0708612507        6.5868194710
  O        16.1200493986        8.5989180241       10.7686179911
  O        18.5953772579        8.8826296676       10.1374228562
  N         8.5910062708        5.9975508104        7.6178861650
  C         8.1530158579        9.8703260188       10.3987928603
  H        17.0116166183       10.7508972772        5.5562599878
  H        19.3313917633       11.2578716562        6.4505110206
  H         9.9590350401       10.6122282730        7.7391846148
  H        15.4771440989        7.9367770551        5.8552046990
  H        14.1771125195       11.0357946972        8.1762019334
  H        12.2738172075       10.5010879392        6.9852040626
  H        12.3291400173        8.7266900295        7.4489300652
  H        17.7358644837        8.5650297666       10.7306536400
  H        14.9530269169        8.3122857577       11.3124074950
  H         7.8059492507       10.2054843365       11.3886882831
  H         7.2825299235        9.9841900705        9.7324721330
  H         8.5507995932        8.8414798339       10.4742823757
  H        10.0765130868       12.5450187339        9.3842831380
  H         8.4133093876       12.1474397857        8.8285987683
  H         8.8328222630       12.5457635660       10.6242707147
  H         8.1629039207        5.0445845505        7.4597363612
  H         8.0578973231        6.8522819028        7.3419653473
  H        11.9797267882        9.0766667464       11.9899736824
  H        11.9075727080       11.0199575737        9.3967153594
  C        14.6454646704       10.2602070101        5.5556302423
  H        20.0792957726       10.2687434331        8.6431171155
  H        10.8873791376        5.5443698102        9.7385952294
  H        15.2752329687        9.9402631791        4.7258170891
  H        13.6334390017       10.0742184484        5.1361676684
  H        14.7819167391       11.2839516479        5.7405002290
  H        10.0705816457       10.4120309993       10.6854463958
      57
 i =      201, time =      100.500, E =      -287.9982542145
  C        17.3852281271       10.3766360626        6.4759126798
  C        16.3927833321        9.7534937116        7.2851501970
  C        16.7788714863        9.3547826959        8.6136875818
  C        18.1873225249        9.3630619611        8.9893751152
  C        19.1152603273       10.0883698851        8.2011277425
  C        18.6746117001       10.6042335091        6.9758679748
  C        15.7907676233        9.0357951475        9.5926515428
  C        14.4156566498        9.1848947357        9.2430208916
  C        14.0123421403        9.9291594929        8.0156776749
  C        14.9501358428        9.4886475826        6.8534166344
  C        13.4683204307        8.7991611909       10.2266560490
  C        11.9788564096        8.9211684766       10.0244720871
  C        11.6938300323       10.0120608526        9.0046850502
  C        12.5065123293        9.7708821697        7.7156821177
  C        11.3253182711        7.5232046370        9.6812478202
  C        10.1495474937        7.4708212927        8.8311273964
  C         9.5536942899        8.6761329518        8.2893419382
  C        10.1790869860        9.9944956039        8.6776707133
  N         9.3701913712       10.5929515540        9.8899038887
  C         9.1249204617       12.0617539803        9.6766786205
  O        11.3044282523        9.2740580724       11.3088695297
  O        11.7754116516        6.4685021656       10.2330059690
  C         9.5506955626        6.1594412253        8.4972552384
  O         9.9750418278        5.1272860893        9.1433718031
  O         8.4713967200        8.6834527801        7.5805184518
  O        13.8291187766        8.2667471328       11.3831030915
  O        14.8693807287        8.0717961460        6.5874588804
  O        16.1207284273        8.5998242660       10.7716308986
  O        18.5943218371        8.8833567695       10.1351830249
  N         8.5916056103        5.9995023144        7.6157378528
  C         8.1538755171        9.8726360760       10.3961588136
  H        17.0168871485       10.7528685999        5.5571668884
  H        19.3268271377       11.2483240520        6.4534483065
  H         9.9590500490       10.6097534875        7.7352868816
  H        15.4790149650        7.9418079532        5.8398458417
  H        14.1698393221       11.0248074716        8.1843532041
  H        12.2745576517       10.5010260451        6.9885104150
  H        12.3282547860        8.7331565514        7.4523615157
  H        17.7389387829        8.5662922146       10.7255967722
  H        14.9593067004        8.3153011118       11.3138613002
  H         7.8069800465       10.1988799345       11.3915842677
  H         7.2811519720        9.9897217968        9.7474208796
  H         8.5453723786        8.8325112320       10.4701328626
  H        10.0789007953       12.5414479290        9.3932775094
  H         8.4180515334       12.1404361382        8.8246763594
  H         8.8337530308       12.5352768027       10.6383605503
  H         8.1650616814        5.0548747448        7.4755433249
  H         8.0533313000        6.8364427494        7.3470107766
  H        11.9765416707        9.0952813423       11.9848508091
  H        11.9098136806       11.0206037354        9.3950079325
  C        14.6425439432       10.2597834522        5.5543745626
  H        20.0834831096       10.2691285785        8.6364308258
  H        10.8902887892        5.5548656579        9.7357826449
  H        15.2681192948        9.9434406848        4.7336145131
  H        13.6479575221       10.0709147998        5.1469839816
  H        14.7727897473       11.2791914013        5.7310360169
  H        10.0764675399       10.4051200710       10.6695925264
      57
 i =      202, time =      101.000, E =      -287.9978343132
  C        17.3872325464       10.3775533913        6.4762793732
  C        16.3907644325        9.7547636980        7.2837561741
  C        16.7786461123        9.3549337070        8.6123036137
  C        18.1861812325        9.3647957767        8.9884992153
  C        19.1176060448       10.0870352612        8.1997966373
  C        18.6755653501       10.5998071623        6.9755829736
  C        15.7877582051        9.0377390013        9.5949164157
  C        14.4147791916        9.1842001900        9.2435957749
  C        14.0104153651        9.9298002463        8.0162822946
  C        14.9488617361        9.4906805176        6.8535437790
  C        13.4717315801        8.7999628610       10.2283883786
  C        11.9797487862        8.9194005229       10.0212492123
  C        11.6941408766       10.0119685799        9.0022463619
  C        12.5079670115        9.7712067795        7.7157059950
  C        11.3267999001        7.5229719319        9.6805651182
  C        10.1500377620        7.4657515432        8.8278102510
  C         9.5543558696        8.6763457271        8.2886567956
  C        10.1796856758        9.9941234840        8.6751372658
  N         9.3697843858       10.5898033347        9.8877988165
  C         9.1301798300       12.0616217948        9.6799267822
  O        11.3014799804        9.2731761081       11.3080025212
  O        11.7734355074        6.4677037194       10.2294868424
  C         9.5529276802        6.1624105584        8.4999098939
  O         9.9738048263        5.1271681072        9.1461066990
  O         8.4717605171        8.6822432845        7.5838938938
  O        13.8286324612        8.2677600907       11.3841015436
  O        14.8713417655        8.0727258404        6.5881166964
  O        16.1214306271        8.6007241456       10.7747277182
  O        18.5930966848        8.8839314922       10.1332888631
  N         8.5919133350        6.0013527799        7.6134371695
  C         8.1547638005        9.8747408323       10.3934922182
  H        17.0228973516       10.7559599784        5.5556263550
  H        19.3241872006       11.2401788151        6.4544019648
  H         9.9595784453       10.6067090008        7.7347892059
  H        15.4807322725        7.9462146508        5.8245828574
  H        14.1631976133       11.0125282245        8.1920842517
  H        12.2735055090       10.5022488783        6.9889014782
  H        12.3270133931        8.7393161718        7.4537448394
  H        17.7455214924        8.5693399627       10.7168600870
  H        14.9649312921        8.3183908730       11.3158092955
  H         7.8097912176       10.1929766285       11.3942404782
  H         7.2805138347        9.9946859027        9.7613867957
  H         8.5375567744        8.8242115238       10.4661180311
  H        10.0808144923       12.5374170744        9.4021427159
  H         8.4229877597       12.1339547565        8.8223898962
  H         8.8337566214       12.5240324494       10.6510828837
  H         8.1686559990        5.0674365796        7.4921856498
  H         8.0496289015        6.8207265404        7.3516732659
  H        11.9739648838        9.1135772859       11.9810533736
  H        11.9126777154       11.0206585540        9.3939288999
  C        14.6394672378       10.2590141342        5.5531376217
  H        20.0886589566       10.2696408814        8.6293737275
  H        10.8919272842        5.5644185231        9.7325422401
  H        15.2626909971        9.9463586910        4.7407686606
  H        13.6616190368       10.0675140505        5.1587718747
  H        14.7640496128       11.2794349021        5.7216772731
  H        10.0812955418       10.3994034627       10.6528429577
      57
 i =      203, time =      101.500, E =      -287.9977815417
  C        17.3888998980       10.3782608178        6.4769596173
  C        16.3890494803        9.7561633330        7.2824960666
  C        16.7786002824        9.3550992468        8.6108362474
  C        18.1848362544        9.3667517404        8.9874294484
  C        19.1196921922       10.0856345460        8.1983818076
  C        18.6764711754       10.5952606976        6.9755238197
  C        15.7848103166        9.0395970589        9.5970127380
  C        14.4135874154        9.1835020656        9.2445529633
  C        14.0085071605        9.9303345266        8.0167984579
  C        14.9476991000        9.4928641055        6.8534614630
  C        13.4753274010        8.8007324839       10.2299823450
  C        11.9805932929        8.9175608720       10.0181848387
  C        11.6942087303       10.0118777539        8.9997116555
  C        12.5095986400        9.7714035656        7.7160895407
  C        11.3281190044        7.5227224611        9.6797863453
  C        10.1505057400        7.4609124989        8.8244257185
  C         9.5547492521        8.6762057962        8.2878100413
  C        10.1801075013        9.9939283934        8.6723079177
  N         9.3695066063       10.5867890821        9.8858268610
  C         9.1354831847       12.0614852847        9.6831914655
  O        11.2985656716        9.2723285993       11.3069465189
  O        11.7714410601        6.4669267549       10.2259140897
  C         9.5552450000        6.1654535800        8.5027979444
  O         9.9728394179        5.1270708891        9.1489015787
  O         8.4724287392        8.6811185205        7.5874486695
  O        13.8281577047        8.2688013936       11.3850671924
  O        14.8732478304        8.0736316673        6.5887236467
  O        16.1221336920        8.6016151240       10.7778628385
  O        18.5917322779        8.8843556731       10.1317487906
  N         8.5920275609        6.0030782461        7.6110711405
  C         8.1557055606        9.8765669121       10.3908789542
  H        17.0295919862       10.7601032295        5.5517443699
  H        19.3238312817       11.2338116719        6.4530936154
  H         9.9605835975       10.6032321696        7.7375495073
  H        15.4815045706        7.9501221974        5.8105458888
  H        14.1574185553       10.9999120900        8.1993582051
  H        12.2707164248       10.5046923896        6.9864197998
  H        12.3253823005        8.7446689188        7.4529226271
  H        17.7553128365        8.5739901189       10.7048456091
  H        14.9698589871        8.3215200666       11.3182024515
  H         7.8144793287       10.1878488926       11.3965502126
  H         7.2801457890        9.9991524756        9.7737179372
  H         8.5273741639        8.8171356975       10.4622029398
  H        10.0825958317       12.5331759487        9.4106964301
  H         8.4282260445       12.1281958360        8.8220142391
  H         8.8329259621       12.5121203054       10.6619307874
  H         8.1731621913        5.0810622437        7.5092655627
  H         8.0461960660        6.8063003760        7.3555828859
  H        11.9724427562        9.1312876475       11.9790132945
  H        11.9160913323       11.0200490312        9.3934715329
  C        14.6363448214       10.2579398796        5.5520253406
  H        20.0946953213       10.2702222643        8.6220499672
  H        10.8923501290        5.5727529887        9.7290560884
  H        15.2594679354        9.9487479875        4.7466304964
  H        13.6727733303       10.0637413779        5.1707891327
  H        14.7558082115       11.2847775122        5.7125936967
  H        10.0851697051       10.3948681852       10.6358985045
      57
 i =      204, time =      102.000, E =      -287.9982490085
  C        17.3901992759       10.3787605249        6.4779184426
  C        16.3876566189        9.7576880724        7.2813795953
  C        16.7787114721        9.3552809583        8.6093064785
  C        18.1833123054        9.3689198758        8.9861629177
  C        19.1215143131       10.0841694835        8.1969060771
  C        18.6773264657       10.5906257224        6.9756824691
  C        15.7819721880        9.0413536340        9.5989322446
  C        14.4121043849        9.1828082435        9.2458734837
  C        14.0066293352        9.9306892707        8.0172199609
  C        14.9466595478        9.4951884539        6.8531750220
  C        13.4790453441        8.8014583776       10.2314351447
  C        11.9813903365        8.9156687317       10.0153089331
  C        11.6940406087       10.0117885066        8.9971078997
  C        12.5113762578        9.7715194461        7.7167985506
  C        11.3292513253        7.5224644295        9.6788946258
  C        10.1509751100        7.4563855048        8.8210122213
  C         9.5548839671        8.6756960548        8.2868074346
  C        10.1803566657        9.9938917690        8.6692188777
  N         9.3693539653       10.5839335209        9.8839610261
  C         9.1407475171       12.0613153081        9.6864745478
  O        11.2956808514        9.2715181184       11.3056860981
  O        11.7694434446        6.4661652301       10.2223163490
  C         9.5575875644        6.1685143312        8.5058654947
  O         9.9721432102        5.1270107259        9.1517304359
  O         8.4733871872        8.6800892704        7.5911564868
  O        13.8277048998        8.2698669939       11.3860013145
  O        14.8751207674        8.0745031584        6.5892249320
  O        16.1228176342        8.6024993425       10.7810013036
  O        18.5902682460        8.8846427094       10.1305451132
  N         8.5920619637        6.0046811690        7.6087176873
  C         8.1567233199        9.8780659237       10.3883847418
  H        17.0369907614       10.7651406275        5.5458551174
  H        19.3258431018       11.2293076897        6.4494699694
  H         9.9619861702       10.5995484414        7.7432137434
  H        15.4807201073        7.9536443372        5.7986134509
  H        14.1526881353       10.9879270710        8.2062047923
  H        12.2663536058       10.5080698885        6.9813871904
  H        12.3233465557        8.7488463248        7.4498254194
  H        17.7678035725        8.5799482779       10.6901493990
  H        14.9741081812        8.3246701406       11.3209855095
  H         7.8210889665       10.1835375841       11.3984463342
  H         7.2795949900       10.0032344611        9.7839107443
  H         8.5149227307        8.8116529620       10.4583424567
  H        10.0846197626       12.5289715144        9.4188048823
  H         8.4338303310       12.1233153057        8.8236916095
  H         8.8313581714       12.4996388745       10.6705862241
  H         8.1779512452        5.0943713290        7.5264631069
  H         8.0423933032        6.7942371363        7.3584143026
  H        11.9722078494        9.1482925592       11.9789125821
  H        11.9199815109       11.0187288174        9.3936112767
  C        14.6332856564       10.2566435114        5.5511296594
  H        20.1013985500       10.2707977622        8.6145086513
  H        10.8916394471        5.5796572491        9.7254891591
  H        15.2587837396        9.9504196950        4.7507383709
  H        13.6799120826       10.0593031820        5.1823536920
  H        14.7480615107       11.2946970029        5.7038206614
  H        10.0883006304       10.3914311116       10.6194403012
      57
 i =      205, time =      102.500, E =      -287.9992904832
  C        17.3911272855       10.3790731843        6.4791238752
  C        16.3865722736        9.7593612892        7.2803939272
  C        16.7789590286        9.3554839294        8.6077061915
  C        18.1816073423        9.3713295552        8.9846763959
  C        19.1231108547       10.0826153471        8.1953673299
  C        18.6781623148       10.5858650249        6.9760343800
  C        15.7792353641        9.0430252501        9.6007085100
  C        14.4103298300        9.1821147031        9.2475578403
  C        14.0047582728        9.9307994714        8.0175483924
  C        14.9457349958        9.4976862290        6.8526877596
  C        13.4828908054        8.8021420279       10.2327742522
  C        11.9821551670        8.9137077667       10.0125946123
  C        11.6936419360       10.0116959810        8.9944127745
  C        12.5132938865        9.7716074653        7.7177907672
  C        11.3301978674        7.5221997092        9.6778592456
  C        10.1514783827        7.4521626189        8.8175422908
  C         9.5547782467        8.6747946213        8.2856397697
  C        10.1804458588        9.9939855968        8.6658622076
  N         9.3693157509       10.5812053865        9.8821354623
  C         9.1459974584       12.0610765309        9.6898386944
  O        11.2927809508        9.2707287480       11.3041983389
  O        11.7674177723        6.4654005847       10.2186523294
  C         9.5599392136        6.1715959514        8.5091145950
  O         9.9716990653        5.1270009007        9.1546221456
  O         8.4746352489        8.6791458176        7.5950603323
  O        13.8272746585        8.2709730169       11.3869232823
  O        14.8770070496        8.0753504500        6.5895899671
  O        16.1234755123        8.6033960357       10.7841662258
  O        18.5887329729        8.8848199058       10.1296212841
  N         8.5921302862        6.0062124677        7.6064037946
  C         8.1578490643        9.8792319482       10.3860162763
  H        17.0452924538       10.7709341997        5.5383497181
  H        19.3300949050       11.2264216892        6.4436154168
  H         9.9636948053       10.5959068561        7.7513686505
  H        15.4779486214        7.9569192703        5.7892106834
  H        14.1490866366       10.9772994459        8.2127993011
  H        12.2605757515       10.5119934190        6.9742257322
  H        12.3208795644        8.7516967887        7.4443906180
  H        17.7824520074        8.5869093936       10.6733095427
  H        14.9777942675        8.3278843250       11.3241493814
  H         7.8297443895       10.1800044311       11.3999256161
  H         7.2784774039       10.0071272903        9.7917637138
  H         8.5001438620        8.8078816072       10.4544272708
  H        10.0872873693       12.5249650563        9.4265036186
  H         8.4399034040       12.1193676199        8.8274882280
  H         8.8291098923       12.4864992842       10.6770166112
  H         8.1824304143        5.1061398199        7.5438224684
  H         8.0375849316        6.7852307004        7.3599569917
  H        11.9732562943        9.1648451515       11.9806819494
  H        11.9243447028       11.0166490201        9.3943223083
  C        14.6303372956       10.2552115292        5.5505041750
  H        20.1086382673       10.2712882247        8.6066352829
  H        10.8898662394        5.5850640901        9.7219287069
  H        15.2607693267        9.9513012232        4.7529086714
  H        13.6819354959       10.0538617816        5.1930964685
  H        14.7406041361       11.3083934972        5.6951621481
  H        10.0910128297       10.3889183534       10.6038551022
      57
 i =      206, time =      103.000, E =      -288.0007907833
  C        17.3916544385       10.3792151955        6.4805041130
  C        16.3858120442        9.7611617573        7.2795538006
  C        16.7793174290        9.3557079826        8.6060700545
  C        18.1797655702        9.3739454657        8.9829887001
  C        19.1244797920       10.0809900102        8.1938064141
  C        18.6790015381       10.5810863048        6.9765308779
  C        15.7766653740        9.0445804533        9.6023289063
  C        14.4083123107        9.1814376895        9.2495605246
  C        14.0029229122        9.9306019900        8.0177759253
  C        14.9449443262        9.5003223549        6.8520167028
  C        13.4867630940        8.8027649865       10.2339912400
  C        11.9828811437        8.9117146542       10.0100895276
  C        11.6930271092       10.0115944144        8.9916763408
  C        12.5152875235        9.7717138620        7.7189847009
  C        11.3309347263        7.5219357059        9.6766784607
  C        10.1520340376        7.4483523891        8.8140822685
  C         9.5544562815        8.6735033642        8.2843307923
  C        10.1803866547        9.9941729038        8.6623319858
  N         9.3693823867       10.5786478032        9.8803340682
  C         9.1511247227       12.0607381482        9.6932528943
  O        11.2899156302        9.2699647880       11.3025135913
  O        11.7653925924        6.4646371644       10.2149791055
  C         9.5622194217        6.1746191829        8.5124604862
  O         9.9715049556        5.1270535632        9.1575279646
  O         8.4761375202        8.6783044626        7.5990965885
  O        13.8268787525        8.2721058652       11.3878281695
  O        14.8788902054        8.0761640457        6.5897922526
  O        16.1240825765        8.6043001346       10.7872936750
  O        18.5872162953        8.8849178724       10.1289317473
  N         8.5923302545        6.0076952131        7.6042086687
  C         8.1590720527        9.8800370037       10.3838327635
  H        17.0544961159       10.7771447048        5.5299142264
  H        19.3361574332       11.2247991499        6.4359257796
  H         9.9655387267       10.5927459134        7.7612556267
  H        15.4730084557        7.9599498039        5.7828083542
  H        14.1467832718       10.9689675464        8.2191324028
  H        12.2537371354       10.5158785859        6.9656506894
  H        12.3180484881        8.7531337414        7.4367416847
  H        17.7980024753        8.5942512685       10.6555418405
  H        14.9809369811        8.3311203706       11.3275980509
  H         7.8403162939       10.1773225529       11.4009674884
  H         7.2765582116       10.0109130131        9.7969631179
  H         8.4834210785        8.8059183399       10.4504632748
  H        10.0908875478       12.5214064828        9.4336357814
  H         8.4463206827       12.1165195061        8.8332888214
  H         8.8262752479       12.4730084281       10.6811039446
  H         8.1859028146        5.1148750427        7.5609712638
  H         8.0314332417        6.7799805889        7.3600427944
  H        11.9753455843        9.1807715715       11.9839905005
  H        11.9290614128       11.0138308980        9.3955652113
  C        14.6276089018       10.2537775409        5.5501904937
  H        20.1160487871       10.2715886193        8.5985143381
  H        10.8871338395        5.5887533285        9.7185466797
  H        15.2653222373        9.9513782398        4.7530984467
  H        13.6781025290       10.0473047292        5.2025119964
  H        14.7334087331       11.3244447425        5.6866301460
  H        10.0935787202       10.3872197815       10.5899506471
      57
 i =      207, time =      103.500, E =      -288.0024670760
  C        17.3917765123       10.3792135452        6.4820129339
  C        16.3853638179        9.7631084782        7.2788505387
  C        16.7797679385        9.3559578608        8.6043943372
  C        18.1777910515        9.3767891443        8.9810866724
  C        19.1256595504       10.0792749397        8.1922272854
  C        18.6798963830       10.5762941863        6.9771202182
  C        15.7742613030        9.0460263982        9.6038241485
  C        14.4060602730        9.1807782915        9.2518745338
  C        14.0011102575        9.9300500074        8.0179041208
  C        14.9442855085        9.5031206822        6.8511686977
  C        13.4906514550        8.8033239474       10.2351110299
  C        11.9835787836        8.9096790440       10.0077759763
  C        11.6922001492       10.0114724850        8.9888836407
  C        12.5173340040        9.7718763228        7.7203144023
  C        11.3314622216        7.5216719137        9.6753275390
  C        10.1526724990        7.4449623795        8.8106144105
  C         9.5539436775        8.6718042450        8.2828790250
  C        10.1801945365        9.9944127162        8.6586527484
  N         9.3695457073       10.5762374015        9.8784998596
  C         9.1561596456       12.0602638064        9.6967630024
  O        11.2870777687        9.2692118223       11.3006373157
  O        11.7633480239        6.4638631313       10.2112660878
  C         9.5644048123        6.1775798200        8.5158968308
  O         9.9715495088        5.1271788450        9.1604695344
  O         8.4778857330        8.6775590168        7.6032922161
  O        13.8265184928        8.2732785669       11.3887337019
  O        14.8807873193        8.0769580457        6.5898292952
  O        16.1246307848        8.6052278500       10.7903952400
  O        18.5857936053        8.8849807501       10.1283923895
  N         8.5927330499        6.0091948506        7.6021417260
  C         8.1603935384        9.8804929526       10.3818227767
  H        17.0647965206       10.7835474813        5.5210965693
  H        19.3435657071       11.2238806278        6.4267749645
  H         9.9673575234       10.5904959277        7.7721933811
  H        15.4658305670        7.9627742030        5.7794182714
  H        14.1458349306       10.9634424078        8.2253294771
  H        12.2460777551       10.5192114571        6.9562473944
  H        12.3148928385        8.7532942422        7.4269254567
  H        17.8131798193        8.6013789719       10.6378990108
  H        14.9836407095        8.3344125610       11.3313119089
  H         7.8528533310       10.1754913453       11.4016112315
  H         7.2737301282       10.0147532091        9.7995126481
  H         8.4648283357        8.8056363985       10.4463709380
  H        10.0956959912       12.5184118522        9.4402558683
  H         8.4530403938       12.1148428934        8.8409818861
  H         8.8228719544       12.4591968705       10.6829855658
  H         8.1878955561        5.1196443370        7.5780130533
  H         8.0237439215        6.7786118698        7.3586628560
  H        11.9780868846        9.1962981357       11.9883758117
  H        11.9341172364       11.0102639854        9.3973210206
  C        14.6251053338       10.2524325355        5.5501787068
  H        20.1234179308       10.2715979632        8.5900381163
  H        10.8834925908        5.5906397396        9.7154164612
  H        15.2721934983        9.9507393666        4.7515220508
  H        13.6683160260       10.0395122012        5.2105596428
  H        14.7262654159       11.3416606010        5.6780320053
  H        10.0963231508       10.3861654043       10.5781140855
      57
 i =      208, time =      104.000, E =      -288.0039110701
  C        17.3914908529       10.3790961720        6.4835748216
  C        16.3852234786        9.7651812589        7.2782901783
  C        16.7802833039        9.3562332879        8.6027095622
  C        18.1757283871        9.3798231844        8.9790000820
  C        19.1266645537       10.0774872175        8.1906644777
  C        18.6808843557       10.5715956790        6.9777323927
  C        15.7720708624        9.0473396793        9.6051936091
  C        14.4036300019        9.1801525123        9.2544447517
  C        13.9993481663        9.9291274015        8.0179348483
  C        14.9437712347        9.5060472405        6.8501687436
  C        13.4944636933        8.8038029600       10.2361366732
  C        11.9842431274        8.9076318815       10.0056833600
  C        11.6911807334       10.0113181822        8.9860759612
  C        12.5193651528        9.7721150020        7.7216838159
  C        11.3317712089        7.5214111897        9.6738104565
  C        10.1534108400        7.4420696199        8.8071904865
  C         9.5532806103        8.6697149616        8.2813152387
  C        10.1798897582        9.9946548377        8.6549316888
  N         9.3697997711       10.5739982080        9.8766189266
  C         9.1610450183       12.0596282775        9.7003390182
  O        11.2843264312        9.2684723380       11.2986190693
  O        11.7613069419        6.4630845859       10.2075581152
  C         9.5664289960        6.1804149312        8.5193488369
  O         9.9718219262        5.1273825534        9.1634094969
  O         8.4798330491        8.6769183971        7.6075867039
  O        13.8262028335        8.2744804234       11.3896393535
  O        14.8826655764        8.0777334554        6.5897130418
  O        16.1251023344        8.6061762820       10.7934198722
  O        18.5845886820        8.8850592484       10.1279168977
  N         8.5933644060        6.0107394475        7.6002403433
  C         8.1617727354        9.8806138996       10.3800023193
  H        17.0761564906       10.7897854713        5.5126129015
  H        19.3516401157       11.2230624854        6.4167823628
  H         9.9689313010       10.5896911822        7.7831980358
  H        15.4566599469        7.9653322256        5.7788877136
  H        14.1462840040       10.9611049363        8.2313475373
  H        12.2379964557       10.5214430671        6.9467758872
  H        12.3115462720        8.7524507299        7.4152379131
  H        17.8260708891        8.6074394463       10.6219828089
  H        14.9859435668        8.3377262224       11.3351992988
  H         7.8671233407       10.1745584073       11.4019044844
  H         7.2701062338       10.0187134470        9.7994895386
  H         8.4448529905        8.8067878383       10.4421613194
  H        10.1017876279       12.5161082520        9.4463156872
  H         8.4598266057       12.1144451472        8.8502207281
  H         8.8189620951       12.4454101836       10.6828557551
  H         8.1880997884        5.1198914370        7.5947522901
  H         8.0147690786        6.7808971185        7.3559637889
  H        11.9809328361        9.2113175341       11.9931854266
  H        11.9393960744       11.0060262529        9.3995392428
  C        14.6228430784       10.2512752861        5.5504247776
  H        20.1303847562       10.2712114755        8.5812765891
  H        10.8790563765        5.5906069465        9.7126625835
  H        15.2808318347        9.9495498307        4.7485924279
  H        13.6532937880       10.0306588971        5.2172383781
  H        14.7191223705       11.3585471337        5.6693738245
  H        10.0994619910       10.3856184966       10.5688918016
      57
 i =      209, time =      104.500, E =      -288.0048891328
  C        17.3908022500       10.3788902689        6.4851510000
  C        16.3853765908        9.7674014733        7.2778644338
  C        16.7808461580        9.3565393069        8.6010113042
  C        18.1735805404        9.3830687380        8.9767234612
  C        19.1275322098       10.0756084760        8.1891163798
  C        18.6820199002       10.5669962973        6.9783083234
  C        15.7700911594        9.0485266425        9.6064656596
  C        14.4010323537        9.1795640360        9.2572640935
  C        13.9976311128        9.9278291738        8.0178765994
  C        14.9434016445        9.5091261289        6.8490244155
  C        13.4981869893        8.8041964367       10.2370958602
  C        11.9848824576        8.9055609796       10.0037924045
  C        11.6899697967       10.0111140263        8.9832353051
  C        12.5213541446        9.7724386418        7.7230257345
  C        11.3318645169        7.5211489524        9.6721040404
  C        10.1542792557        7.4396802152        8.8037881869
  C         9.5525004683        8.6672186746        8.2796420908
  C        10.1794882599        9.9948529349        8.6512015139
  N         9.3701505225       10.5719012812        9.8746469834
  C         9.1658452615       12.0587987378        9.7040199227
  O        11.2816647376        9.2677353150       11.2964699797
  O        11.7592494580        6.4622933640       10.2038216047
  C         9.5682733032        6.1831253918        8.5228158001
  O         9.9723136296        5.1276713229        9.1663730647
  O         8.4819663786        8.6763757090        7.6120059637
  O        13.8259338507        8.2757255782       11.3905635609
  O        14.8845211986        8.0785108791        6.5894715095
  O        16.1254925770        8.6071618124       10.7963827685
  O        18.5837025333        8.8852083227       10.1274039030
  N         8.5942195223        6.0123698066        7.5984877129
  C         8.1631832233        9.8804343568       10.3783333385
  H        17.0887192395       10.7956516109        5.5049419464
  H        19.3598584143       11.2217235565        6.4063794519
  H         9.9700695355       10.5908399730        7.7934960149
  H        15.4457484216        7.9675839385        5.7807569168
  H        14.1481136447       10.9619378653        8.2372183917
  H        12.2297176590       10.5221657713        6.9377413793
  H        12.3081009530        8.7509841930        7.4018117086
  H        17.8349465598        8.6116977876       10.6090611829
  H        14.9879220567        8.3410925760       11.3392527854
  H         7.8831362188       10.1745422503       11.4019254515
  H         7.2658881199       10.0229217397        9.7971339410
  H         8.4236190585        8.8090014825       10.4377654054
  H        10.1092213369       12.5145035916        9.4519405221
  H         8.4665352212       12.1154004233        8.8607527329
  H         8.8145106738       12.4317329621       10.6810362438
  H         8.1865039412        5.1157451708        7.6113733068
  H         8.0048617448        6.7862535786        7.3521727691
  H        11.9833653976        9.2260192903       11.9978351001
  H        11.9448894422       11.0011341857        9.4022105058
  C        14.6207511379       10.2503526770        5.5508585867
  H        20.1367635253       10.2703246193        8.5721341348
  H        10.8738530545        5.5885871320        9.7103320389
  H        15.2907176821        9.9480004826        4.7447988234
  H        13.6340502979       10.0208743204        5.2228688996
  H        14.7117990550       11.3741068327        5.6605141259
  H        10.1031776021       10.3854416843       10.5624692661
      57
 i =      210, time =      105.000, E =      -288.0054089038
  C        17.3897283430       10.3786236257        6.4866894791
  C        16.3858068958        9.7697629332        7.2775715158
  C        16.7814318690        9.3568771991        8.5993176777
  C        18.1713775696        9.3865039825        8.9742855843
  C        19.1282850186       10.0736450024        8.1875975310
  C        18.6833375815       10.5625570172        6.9787833587
  C        15.7683459832        9.0495775569        9.6076480718
  C        14.3983133830        9.1790259236        9.2602893611
  C        13.9959810927        9.9261882421        8.0177426050
  C        14.9431834514        9.5123413000        6.8477576034
  C        13.5017571339        8.8044919542       10.2380046189
  C        11.9854952344        8.9034805885       10.0021091614
  C        11.6885820272       10.0108423830        8.9803800033
  C        12.5232477634        9.7728388956        7.7242587673
  C        11.3317439406        7.5208819545        9.6702073698
  C        10.1552966820        7.4378330437        8.8004282996
  C         9.5516504950        8.6643308225        8.2778859057
  C        10.1790090801        9.9949611121        8.6475397678
  N         9.3706101874       10.5699426835        9.8725746797
  C         9.1705771850       12.0577551323        9.7077923725
  O        11.2791304668        9.2670019237       11.2942253705
  O        11.7571827994        6.4614934970       10.2000716177
  C         9.5698962635        6.1856782456        8.5262538029
  O         9.9730111986        5.1280464441        9.1693473578
  O         8.4842421640        8.6759315029        7.6165162386
  O        13.8257182916        8.2770124026       11.3915137005
  O        14.8863159094        8.0793036361        6.5891506173
  O        16.1257931584        8.6081879786       10.7992615811
  O        18.5832334574        8.8854756575       10.1267703328
  N         8.5952505044        6.0140808392        7.5968851386
  C         8.1645702980        9.8799997646       10.3767908539
  H        17.1024243796       10.8008881083        5.4985866396
  H        19.3676400010       11.2193054724        6.3960959507
  H         9.9705749130       10.5944124234        7.8022352137
  H        15.4336304586        7.9694218325        5.7843158740
  H        14.1512477088       10.9656457619        8.2428371357
  H        12.2215494723       10.5210479627        6.9296894468
  H        12.3047116752        8.7493573276        7.3869833913
  H        17.8381711385        8.6134642390       10.6003656042
  H        14.9896013099        8.3444945182       11.3434210325
  H         7.9006845215       10.1754716392       11.4017626783
  H         7.2614454028       10.0274369729        9.7927926301
  H         8.4015375200        8.8117787100       10.4331751538
  H        10.1178460640       12.5135732574        9.4572145328
  H         8.4728964154       12.1177778498        8.8721386781
  H         8.8095144380       12.4184518341       10.6779441873
  H         8.1833574700        5.1079342523        7.6278323877
  H         7.9946895990        6.7938225584        7.3476371341
  H        11.9848638289        9.2403674661       12.0017164653
  H        11.9505189205       10.9956758699        9.4052955090
  C        14.6187629165       10.2497027064        5.5513905623
  H        20.1423187793       10.2688453666        8.5626513654
  H        10.8679710168        5.5845444638        9.7084953172
  H        15.3011481341        9.9463158642        4.7407269053
  H        13.6121422110       10.0104926320        5.2277741146
  H        14.7042332194       11.3873065901        5.6514598637
  H        10.1074877732       10.3855283677       10.5589936238
      57
 i =      211, time =      105.500, E =      -288.0056226553
  C        17.3883005465       10.3783229740        6.4881450291
  C        16.3864917682        9.7722538915        7.2774083655
  C        16.7820141377        9.3572472906        8.5976501823
  C        18.1691532010        9.3900964132        8.9717275695
  C        19.1289418163       10.0716083331        8.1861197397
  C        18.6848585363       10.5583363132        6.9790984888
  C        15.7668583759        9.0504833826        9.6087435715
  C        14.3955277323        9.1785529010        9.2634685747
  C        13.9944265645        9.9242645725        8.0175513498
  C        14.9431223870        9.5156683478        6.8463939831
  C        13.5051037638        8.8046768689       10.2388793158
  C        11.9860778586        8.9014081387       10.0006389952
  C        11.6870362354       10.0104850251        8.9775331908
  C        12.5249921746        9.7732951288        7.7253066578
  C        11.3314158109        7.5206055568        9.6681268733
  C        10.1564771598        7.4365601354        8.7971352666
  C         9.5507847009        8.6610798856        8.2760795872
  C        10.1784697976        9.9949435437        8.6440176424
  N         9.3711994953       10.5681166317        9.8704079373
  C         9.1752630655       12.0564855762        9.7116305204
  O        11.2767600940        9.2662768709       11.2919199976
  O        11.7551180862        6.4606923070       10.1963301497
  C         9.5712595545        6.1880409279        8.5296154180
  O         9.9738966034        5.1285050973        9.1723141005
  O         8.4866071090        8.6755853398        7.6210722854
  O        13.8255635923        8.2783366335       11.3924959088
  O        14.8880005556        8.0801259711        6.5888120741
  O        16.1259982197        8.6092556690       10.8020320354
  O        18.5832306234        8.8858905819       10.1259659359
  N         8.5963838573        6.0158394150        7.5954344207
  C         8.1658717842        9.8793679280       10.3753446438
  H        17.1171206914       10.8052744110        5.4939407506
  H        19.3744780409       11.2153499126        6.3864132335
  H         9.9702926453       10.6007354309        7.8087241230
  H        15.4210052031        7.9707093379        5.7886062168
  H        14.1555463144       10.9716458557        8.2480400825
  H        12.2137814990       10.5178916492        6.9230707607
  H        12.3015475510        8.7480580259        7.3711622190
  H        17.8348657146        8.6123609599       10.5965713612
  H        14.9909805908        8.3479030597       11.3476529869
  H         7.9194969646       10.1773604356       11.4015116646
  H         7.2572296173       10.0322945109        9.7869063647
  H         8.3790667140        8.8145324990       10.4283966048
  H        10.1273713936       12.5132341053        9.4622475132
  H         8.4786141842       12.1216204055        8.8838712544
  H         8.8039678221       12.4058837540       10.6740831050
  H         8.1791236796        5.0976761668        7.6440194581
  H         7.9850350982        6.8026088062        7.3427571302
  H        11.9849963836        9.2542790049       12.0043115945
  H        11.9561942953       10.9897648758        9.4087445003
  C        14.6168036418       10.2493425211        5.5519253797
  H        20.1468674229       10.2666994067        8.5529139327
  H        10.8615208276        5.5785007403        9.7072123746
  H        15.3113876300        9.9447188487        4.7369683569
  H        13.5893045507        9.9999106757        5.2322885319
  H        14.6964022397       11.3973178042        5.6422672480
  H        10.1122643029       10.3857958217       10.5584299255
      57
 i =      212, time =      106.000, E =      -288.0055836582
  C        17.3865681437       10.3780136343        6.4894785610
  C        16.3873997412        9.7748513268        7.2773703016
  C        16.7825642815        9.3576480372        8.5960365605
  C        18.1669485797        9.3937950159        8.9691080748
  C        19.1295156583       10.0695196386        8.1846941767
  C        18.6865843226       10.5543949440        6.9792038194
  C        15.7656516643        9.0512351725        9.6097475841
  C        14.3927432425        9.1781615113        9.2667349636
  C        13.9930036458        9.9221429865        8.0173255463
  C        14.9432221887        9.5190675934        6.8449654346
  C        13.5081465867        8.8047390138       10.2397344120
  C        11.9866237322        8.8993680526        9.9993882988
  C        11.6853592025       10.0100253488        8.9747283395
  C        12.5265327599        9.7737768261        7.7261006791
  C        11.3308929880        7.5203145443        9.6658813329
  C        10.1578253575        7.4358842327        8.7939436425
  C         9.5499644547        8.6575158618        8.2742650323
  C        10.1778859107        9.9947816979        8.6406976092
  N         9.3719441706       10.5664190848        9.8681720686
  C         9.1799158574       12.0549906157        9.7154889095
  O        11.2745898015        9.2655693438       11.2895902134
  O        11.7530757414        6.4599018465       10.1926338328
  C         9.5723274312        6.1901787725        8.5328447613
  O         9.9749443519        5.1290389268        9.1752428862
  O         8.4889943254        8.6753360667        7.6256093002
  O        13.8254777847        8.2796884299       11.3935124022
  O        14.8895164256        8.0809901572        6.5885288904
  O        16.1261047301        8.6103605487       10.8046627403
  O        18.5836718957        8.8864547824       10.1249881012
  N         8.5975328297        6.0175881939        7.5941439715
  C         8.1670222794        9.8786064508       10.3739661758
  H        17.1325346973       10.8086344026        5.4912663331
  H        19.3799611756       11.2095437948        6.3777526550
  H         9.9691417642       10.6098892081        7.8125318193
  H        15.4087022979        7.9712936845        5.7924915547
  H        14.1608021387       10.9791326804        8.2526151607
  H        12.2066869747       10.5126581258        6.9182287150
  H        12.2987844165        8.7475469971        7.3548436597
  H        17.8252692379        8.6084602415       10.5975903023
  H        14.9920297298        8.3512703551       11.3518905005
  H         7.9392020301       10.1801926164       11.4012642919
  H         7.2537228279       10.0374985955        9.7799880188
  H         8.3567347975        8.8166394738       10.4234595425
  H        10.1373748797       12.5133561623        9.4671550810
  H         8.4833888406       12.1269254497        8.8953881369
  H         8.7978860373       12.3943767898       10.6700153751
  H         8.1743908015        5.0864706167        7.6597136646
  H         7.9767031316        6.8115950251        7.3379497866
  H        11.9834670365        9.2676076090       12.0052381893
  H        11.9618028515       10.9835480797        9.4124872967
  C        14.6148072885       10.2492716960        5.5523718432
  H        20.1502892524       10.2638422833        8.5430750366
  H        10.8546560532        5.5705638713        9.7065347576
  H        15.3207097524        9.9434119431        4.7340687308
  H        13.5672954091        9.9895618981        5.2366924605
  H        14.6883386933       11.4035359326        5.6330550555
  H        10.1172342988       10.3861819208       10.5605575096
      57
 i =      213, time =      106.500, E =      -288.0052106656
  C        17.3845701561       10.3777136410        6.4906798907
  C        16.3885049658        9.7775620216        7.2774502786
  C        16.7830608869        9.3580823291        8.5944845834
  C        18.1647763531        9.3975896437        8.9664601440
  C        19.1300220943       10.0673763196        8.1833085105
  C        18.6885230152       10.5507310697        6.9790632667
  C        15.7647289783        9.0518366693        9.6106643576
  C        14.3899949383        9.1778630996        9.2700602132
  C        13.9917313055        9.9198909651        8.0170864175
  C        14.9434856015        9.5225384970        6.8434866961
  C        13.5108467086        8.8046686244       10.2405951322
  C        11.9871321176        8.8973588414        9.9983440577
  C        11.6835591548       10.0094424693        8.9719643537
  C        12.5278415879        9.7742547475        7.7265960306
  C        11.3301867248        7.5199990881        9.6634668493
  C        10.1593572010        7.4358047826        8.7908459604
  C         9.5492426442        8.6536541602        8.2724636739
  C        10.1772603653        9.9944765817        8.6375747514
  N         9.3728831243       10.5648215531        9.8658742899
  C         9.1846059290       12.0532603993        9.7193653746
  O        11.2726185347        9.2648809794       11.2872358122
  O        11.7510530070        6.4591257922       10.1889745670
  C         9.5730864316        6.1920904722        8.5359294084
  O         9.9761369536        5.1296425308        9.1781381257
  O         8.4913632721        8.6751774614        7.6301166187
  O        13.8254676907        8.2810737363       11.3945773832
  O        14.8908261451        8.0819185044        6.5883715650
  O        16.1261144071        8.6115105308       10.8071593845
  O        18.5844732917        8.8871516799       10.1238639459
  N         8.5986291562        6.0192833249        7.5930100278
  C         8.1679778246        9.8777745442       10.3726109857
  H        17.1485238462       10.8109009772        5.4906316402
  H        19.3838830213       11.2016480488        6.3703164731
  H         9.9671163532       10.6217944136        7.8136156013
  H        15.3973867825        7.9710371811        5.7948647089
  H        14.1668371225       10.9872986961        8.2564003018
  H        12.2003985836       10.5053913617        6.9153055921
  H        12.2965475146        8.7482014541        7.3383253546
  H        17.8105480380        8.6022125923       10.6026308864
  H        14.9927074741        8.3545840047       11.3561363484
  H         7.9596446534       10.1839588624       11.4010921322
  H         7.2513255222       10.0431082170        9.7724741726
  H         8.3347671065        8.8175486272       10.4183384683
  H        10.1475024750       12.5137820741        9.4721232420
  H         8.4870312483       12.1337208479        8.9063025779
  H         8.7912230104       12.3841017550       10.6662467548
  H         8.1696947709        5.0756852113        7.6748404216
  H         7.9702973572        6.8199893583        7.3335337423
  H        11.9801208537        9.2803683665       12.0042971978
  H        11.9672999977       10.9771005171        9.4164911991
  C        14.6126937334       10.2494737399        5.5526578884
  H        20.1525925939       10.2602188451        8.5331973912
  H        10.8474706327        5.5608102470        9.7064968392
  H        15.3285966598        9.9425405710        4.7324357550
  H        13.5473912527        9.9797145818        5.2412489562
  H        14.6799998071       11.4057008937        5.6238511155
  H        10.1220937100       10.3866451948       10.5650272152
      57
 i =      214, time =      107.000, E =      -288.0045174777
  C        17.3823638097       10.3774390448        6.4917420090
  C        16.3897726012        9.7803751356        7.2776408788
  C        16.7834798045        9.3585503477        8.5930124077
  C        18.1626618577        9.4014436500        8.9638382509
  C        19.1304673862       10.0651901637        8.1819543076
  C        18.6906589950       10.5473559216        6.9786517258
  C        15.7640980171        9.0522888463        9.6114881065
  C        14.3873357730        9.1776714008        9.2733953240
  C        13.9906375155        9.9175892610        8.0168557364
  C        14.9439138776        9.5260573152        6.8419810008
  C        13.5131485266        8.8044564608       10.2414806124
  C        11.9875977087        8.8953912781        9.9974992643
  C        11.6816558263       10.0087196180        8.9692581135
  C        12.5288883676        9.7746946188        7.7267564425
  C        11.3293147853        7.5196503944        9.6608968880
  C        10.1610758368        7.4363147530        8.7878529425
  C         9.5486775702        8.6495391041        8.2707091918
  C        10.1765941320        9.9940512439        8.6346405101
  N         9.3740524594       10.5633049840        9.8635420060
  C         9.1893670032       12.0513007659        9.7232310751
  O        11.2708494034        9.2642185098       11.2848618928
  O        11.7490613016        6.4583738494       10.1853685505
  C         9.5735237689        6.1937666480        8.5388395856
  O         9.9774463892        5.1303045096        9.1809841030
  O         8.4936569980        8.6751040382        7.6345540157
  O        13.8255408548        8.2824894031       11.3956986013
  O        14.8918910231        8.0829258783        6.5884027226
  O        16.1260308482        8.6127055368       10.8095118522
  O        18.5855079876        8.8879455470       10.1226515916
  N         8.5996101399        6.0208694740        7.5920425404
  C         8.1686969454        9.8769300908       10.3712482249
  H        17.1648049233       10.8120476684        5.4919744838
  H        19.3861337487       11.1915925232        6.3642508523
  H         9.9643008293       10.6360581615        7.8122224777
  H        15.3876785004        7.9698244787        5.7947475121
  H        14.1734267335       10.9952935338        8.2592129359
  H        12.1950420203       10.4962939108        6.9143449642
  H        12.2949587125        8.7503039323        7.3219910755
  H        17.7925468920        8.5943588968       10.6104738277
  H        14.9929421458        8.3578048968       11.3603743201
  H         7.9805304774       10.1886070447       11.4010408013
  H         7.2503915883       10.0491473520        9.7648167284
  H         8.3134917468        8.8168050494       10.4130424754
  H        10.1573262049       12.5143461200        9.4773044417
  H         8.4893976685       12.1419745872        8.9162282532
  H         8.7839958833       12.3752588652       10.6632523938
  H         8.1655330314        5.0665974203        7.6891918675
  H         7.9663382089        6.8271120846        7.3297983469
  H        11.9749668295        9.2924933468       12.0014513352
  H        11.9726044117       10.9705334827        9.4206926507
  C        14.6104088179       10.2499219499        5.5527246963
  H        20.1538422014       10.2558107048        8.5234324008
  H        10.8401284018        5.5494173343        9.7071380356
  H        15.3345811274        9.9422134312        4.7323801007
  H        13.5307376959        9.9706491818        5.2461126211
  H        14.6714121633       11.4037466863        5.6147581371
  H        10.1264597029       10.3871500771       10.5713840602
      57
 i =      215, time =      107.500, E =      -288.0037412489
  C        17.3800230545       10.3772027937        6.4926652806
  C        16.3911585999        9.7832655550        7.2779328456
  C        16.7837969413        9.3590498763        8.5916442590
  C        18.1606381918        9.4053007355        8.9613113244
  C        19.1308505142       10.0629837790        8.1806247027
  C        18.6929537261       10.5442825053        6.9779597600
  C        15.7637645007        9.0525931956        9.6122071956
  C        14.3848290391        9.1775998119        9.2766774379
  C        13.9897526870        9.9153233276        8.0166537783
  C        14.9445045570        9.5295831239        6.8404775938
  C        13.5149923497        8.8040963792       10.2424043071
  C        11.9880122915        8.8934839101        9.9968479220
  C        11.6796788286       10.0078459531        8.9666383812
  C        12.5296482056        9.7750602477        7.7265616793
  C        11.3283026404        7.5192612357        9.6582004661
  C        10.1629712790        7.4373903501        8.7849860710
  C         9.5483273072        8.6452408589        8.2690423986
  C        10.1758869549        9.9935492591        8.6318786222
  N         9.3754800523       10.5618565255        9.8612163775
  C         9.1941972239       12.0491340914        9.7270397192
  O        11.2692824726        9.2635914010       11.2824747407
  O        11.7471227250        6.4576594862       10.1818481459
  C         9.5736343713        6.1951974415        8.5415366916
  O         9.9788339991        5.1310076679        9.1837509206
  O         8.4958091515        8.6751093734        7.6388620780
  O        13.8257038732        8.2839252431       11.3968782293
  O        14.8926842942        8.0840182334        6.5886620603
  O        16.1258610390        8.6139389690       10.8117020203
  O        18.5866327627        8.8887916771       10.1214213513
  N         8.6004267923        6.0222894091        7.5912598129
  C         8.1691484929        9.8761230441       10.3698605750
  H        17.1809863629       10.8121115334        5.4950710715
  H        19.3867356138       11.1794944062        6.3596059185
  H         9.9608663878       10.6519914640        7.8088731733
  H        15.3799953213        7.9676042271        5.7915204317
  H        14.1803137274       11.0023055275        8.2608883986
  H        12.1907059462       10.4857391813        6.9152534271
  H        12.2941164602        8.7540033735        7.3062679086
  H        17.7733584889        8.5857731791       10.6197341728
  H        14.9926448147        8.3608762326       11.3645756049
  H         8.0014649786       10.1940307772       11.4011195209
  H         7.2511764032       10.0556112723        9.7574514276
  H         8.2932755880        8.8141389390       10.4076087394
  H        10.1664036333       12.5148878540        9.4828134518
  H         8.4904439879       12.1515785219        8.9248505033
  H         8.7762988351       12.3680215459       10.6614127776
  H         8.1623087714        5.0602632512        7.7024880116
  H         7.9651892377        6.8324503794        7.3269741660
  H        11.9682036182        9.3038731199       11.9968570286
  H        11.9776113749       10.9639805352        9.4250002734
  C        14.6079234277       10.2505763305        5.5525318047
  H        20.1541763000       10.2506414849        8.5139949166
  H        10.8328582166        5.5366728375        9.7084964959
  H        15.3383035552        9.9424896301        4.7340773135
  H        13.5182497456        9.9626205060        5.2513370500
  H        14.6626573267       11.3978732098        5.6059304665
  H        10.1299309541       10.3876592249       10.5790834360
      57
 i =      216, time =      108.000, E =      -288.0031256070
  C        17.3775991128       10.3770105911        6.4934723760
  C        16.3926325617        9.7862405873        7.2783196345
  C        16.7839949558        9.3595843341        8.5903871924
  C        18.1587125009        9.4091490089        8.9589185306
  C        19.1311702420       10.0607543879        8.1792938932
  C        18.6953830612       10.5414744284        6.9769843448
  C        15.7637250014        9.0527570341        9.6128178714
  C        14.3825049611        9.1776589066        9.2798849921
  C        13.9890926755        9.9131419526        8.0164946005
  C        14.9452601029        9.5331156438        6.8389868477
  C        13.5163487267        8.8035808038       10.2433876471
  C        11.9883718753        8.8916315871        9.9963738382
  C        11.6776356298       10.0068038572        8.9641023989
  C        12.5301166194        9.7753213617        7.7260074206
  C        11.3271674475        7.5188204448        9.6553784464
  C        10.1650501822        7.4390054445        8.7822302164
  C         9.5482401964        8.6407857345        8.2674822348
  C        10.1751281511        9.9930208541        8.6292272468
  N         9.3772039681       10.5604467587        9.8589116754
  C         9.1991320253       12.0467653474        9.7307920790
  O        11.2678884783        9.2630008012       11.2800433459
  O        11.7452376949        6.4569875220       10.1784036187
  C         9.5734251138        6.1963969833        8.5440189844
  O         9.9802729145        5.1317408249        9.1864403166
  O         8.4977819010        8.6751857056        7.6430342949
  O        13.8259640507        8.2853872540       11.3981314898
  O        14.8932102721        8.0852082079        6.5891599055
  O        16.1256126813        8.6152176632       10.8137394267
  O        18.5877290142        8.8896583084       10.1202219550
  N         8.6010602631        6.0235108722        7.5906738466
  C         8.1693217172        9.8753777372       10.3684235518
  H        17.1968430231       10.8111975789        5.4995873775
  H        19.3858612587       11.1654677215        6.3562490590
  H         9.9569941951       10.6689334885        7.8042202213
  H        15.3743404021        7.9643816167        5.7850360185
  H        14.1873307433       11.0077343301        8.2613260097
  H        12.1873624305       10.4740986677        6.9178070868
  H        12.2940732178        8.7593557556        7.2913548317
  H        17.7546540127        8.5771833213       10.6292402805
  H        14.9917155763        8.3637767716       11.3687648128
  H         8.0223053135       10.2001522685       11.4012969553
  H         7.2538228687       10.0625708977        9.7506570393
  H         8.2741851490        8.8094776641       10.4020159160
  H        10.1744641679       12.5152751727        9.4888054455
  H         8.4902672168       12.1624931799        8.9321005456
  H         8.7681948446       12.3623982307       10.6609372532
  H         8.1602507893        5.0573499233        7.7146195859
  H         7.9670087983        6.8357660273        7.3251737376
  H        11.9601121205        9.3145526641       11.9907930210
  H        11.9822770939       10.9574866616        9.4293646206
  C        14.6051936483       10.2513933053        5.5520559467
  H        20.1538061182       10.2446951378        8.5049990039
  H        10.8258342800        5.5227697013        9.7106294935
  H        15.3395950561        9.9433785697        4.7375801094
  H        13.5103870557        9.9557170986        5.2569651769
  H        14.6537275153       11.3884744995        5.5974240238
  H        10.1321915788       10.3881367210       10.5876503642
      57
 i =      217, time =      108.500, E =      -288.0026999384
  C        17.3751597469       10.3768657846        6.4941892345
  C        16.3941545152        9.7892889695        7.2787932885
  C        16.7840574272        9.3601542344        8.5892561123
  C        18.1569027142        9.4129530381        8.9567132303
  C        19.1314187493       10.0585128289        8.1779423577
  C        18.6978982006       10.5389039556        6.9757388667
  C        15.7639753342        9.0527863367        9.6133120525
  C        14.3804056095        9.1778582286        9.2829795025
  C        13.9886754635        9.9110962748        8.0163892743
  C        14.9461786043        9.5366326107        6.8375270914
  C        13.5171827985        8.8029063370       10.2444429892
  C        11.9886688865        8.8898399781        9.9960641518
  C        11.6755462291       10.0055835959        8.9616632495
  C        12.5302940437        9.7754472366        7.7251060975
  C        11.3259346063        7.5183201963        9.6524505885
  C        10.1673036175        7.4411173479        8.7795861330
  C         9.5484609776        8.6362312199        8.2660551175
  C        10.1743111132        9.9925245732        8.6266378620
  N         9.3792469969       10.5590567657        9.8566547690
  C         9.2041557487       12.0442190829        9.7344691792
  O        11.2666392559        9.2624505588       11.2775434900
  O        11.7434191548        6.4563666514       10.1750460393
  C         9.5729102271        6.1973753206        8.5462717266
  O         9.9817242511        5.1324872081        9.1890357908
  O         8.4995276383        8.6753246472        7.6470397883
  O        13.8263267615        8.2868721186       11.3994661018
  O        14.8934880338        8.0864956744        6.5898722364
  O        16.1252959924        8.6165403299       10.8156216677
  O        18.5886936531        8.8905158180       10.1190966065
  N         8.6015059769        6.0245004759        7.5903049542
  C         8.1692157944        9.8747062688       10.3669305459
  H        17.2120360877       10.8094627060        5.5050543423
  H        19.3838066145       11.1498153936        6.3539586682
  H         9.9529061821       10.6860607171        7.7989934874
  H        15.3704546991        7.9602586297        5.7756866662
  H        14.1942864376       11.0110810332        8.2604553608
  H        12.1849520525       10.4619106963        6.9216555393
  H        12.2948547089        8.7662689888        7.2774998068
  H        17.7378561313        8.5692493549       10.6379852517
  H        14.9900524229        8.3664670203       11.3729416842
  H         8.0427848772       10.2068321299       11.4015010185
  H         7.2583558316       10.0700619853        9.7446806162
  H         8.2563681507        8.8029884347       10.3962816539
  H        10.1812619246       12.5154032371        9.4953749567
  H         8.4890778783       12.1745837148        8.9379953196
  H         8.7598585262       12.3583710791       10.6618886092
  H         8.1594750090        5.0582662315        7.7254138620
  H         7.9717941233        6.8369817957        7.3244477180
  H        11.9511505091        9.3245268713       11.9837151332
  H        11.9865272498       10.9511238080        9.4337021058
  C        14.6022022289       10.2523152289        5.5512919255
  H        20.1529876370       10.2379990737        8.4966214902
  H        10.8193038586        5.5080184143        9.7135954316
  H        15.3383943270        9.9448406468        4.7428031731
  H        13.5074260090        9.9500133387        5.2629475985
  H        14.6446783655       11.3762151471        5.5893528343
  H        10.1329689211       10.3885364358       10.5965801018
      57
 i =      218, time =      109.000, E =      -288.0022527024
  C        17.3727703871       10.3767683417        6.4948496074
  C        16.3956857536        9.7924021106        7.2793468102
  C        16.7839718753        9.3607609521        8.5882634057
  C        18.1552222509        9.4166830989        8.9547424559
  C        19.1315859601       10.0562671813        8.1765485302
  C        18.7004436110       10.5365305057        6.9742476130
  C        15.7645080770        9.0526874903        9.6136841533
  C        14.3785653299        9.1782052582        9.2859305407
  C        13.9885139392        9.9092223159        8.0163441003
  C        14.9472579523        9.5401158201        6.8361135399
  C        13.5174690208        8.8020714888       10.2455794827
  C        11.9888952886        8.8881115925        9.9959048990
  C        11.6734285904       10.0041771043        8.9593303610
  C        12.5301914556        9.7754103153        7.7238850674
  C        11.3246301468        7.5177536675        9.6494352844
  C        10.1697212441        7.4436752962        8.7770496160
  C         9.5490261390        8.6316340512        8.2647815427
  C        10.1734300823        9.9921172825        8.6240619197
  N         9.3816257018       10.5576679242        9.8544668020
  C         9.2092370288       12.0415230460        9.7380614934
  O        11.2654979551        9.2619423258       11.2749416196
  O        11.7416775326        6.4558037771       10.1717812000
  C         9.5721120182        6.1981481951        8.5482871930
  O         9.9831482672        5.1332301943        9.1915224657
  O         8.5010061087        8.6755173212        7.6508556402
  O        13.8267961171        8.2883778514       11.4008909653
  O        14.8935529820        8.0878762839        6.5907478760
  O        16.1249218182        8.6179067564       10.8173487791
  O        18.5894493951        8.8913437327       10.1180733822
  N         8.6017792105        6.0252342353        7.5901751844
  C         8.1688423561        9.8741037903       10.3653823442
  H        17.2262460930       10.8071056142        5.5109174348
  H        19.3809879108       11.1329297321        6.3523935371
  H         9.9488168738       10.7025779041        7.7938914020
  H        15.3678293408        7.9554097471        5.7642977131
  H        14.2010209251       11.0120126507        8.2582514069
  H        12.1833544412       10.4497887165        6.9263404399
  H        12.2964528764        8.7745326648        7.2648750511
  H        17.7239756395        8.5624797256       10.6452173443
  H        14.9875578943        8.3689143487       11.3771091008
  H         8.0626620881       10.2139120514       11.4016249105
  H         7.2646871363       10.0781330661        9.7396785006
  H         8.2399186093        8.7950377324       10.3904242504
  H        10.1866558525       12.5152043249        9.5025930822
  H         8.4871940809       12.1876886970        8.9426872290
  H         8.7515201836       12.3558453021       10.6641724185
  H         8.1599611283        5.0631185956        7.7347418517
  H         7.9793761334        6.8362173193        7.3247633843
  H        11.9418772779        9.3338270377       11.9761938902
  H        11.9902947591       10.9449424426        9.4379274857
  C        14.5989397141       10.2532753427        5.5502507841
  H        20.1520038181       10.2305825732        8.4890238941
  H        10.8135236142        5.4927464640        9.7174598668
  H        15.3347761302        9.9467904141        4.7495381586
  H        13.5093749215        9.9455090568        5.2691874597
  H        14.6355621533       11.3619837523        5.5818204829
  H        10.1320772413       10.3888054996       10.6054152245
      57
 i =      219, time =      109.500, E =      -288.0014989637
  C        17.3705066323       10.3767166220        6.4954876142
  C        16.3971804327        9.7955552603        7.2799711071
  C        16.7837308404        9.3614031641        8.5874246366
  C        18.1536897575        9.4202934039        8.9530570683
  C        19.1316604526       10.0540362422        8.1750989100
  C        18.7029435988       10.5343172293        6.9725532826
  C        15.7653095509        9.0524673169        9.6139301980
  C        14.3770208591        9.1787029132        9.2886985940
  C        13.9886164278        9.9075520422        8.0163608095
  C        14.9484891829        9.5435301649        6.8347668351
  C        13.5171902269        8.8010820047       10.2467954192
  C        11.9890413095        8.8864562980        9.9958824237
  C        11.6713113271       10.0025865076        8.9571234240
  C        12.5298301956        9.7751878513        7.7223921654
  C        11.3232879761        7.5171190389        9.6463675487
  C        10.1722768600        7.4466064290        8.7746279682
  C         9.5499590742        8.6270772856        8.2636821104
  C        10.1724868841        9.9918514332        8.6214716000
  N         9.3843353020       10.5562706847        9.8523756879
  C         9.2143005059       12.0387232598        9.7415476697
  O        11.2644290005        9.2614786875       11.2722135222
  O        11.7400309135        6.4553070237       10.1686291759
  C         9.5710644932        6.1987311968        8.5500530364
  O         9.9844978181        5.1339496971        9.1938728554
  O         8.5021766064        8.6757533238        7.6544442901
  O        13.8273716389        8.2898946888       11.4024074146
  O        14.8934491947        8.0893346340        6.5917141156
  O        16.1245030894        8.6193097547       10.8189133249
  O        18.5899381293        8.8921249074       10.1171734593
  N         8.6019126159        6.0256933275        7.5903080971
  C         8.1682264195        9.8735555535       10.3637955660
  H        17.2391030174       10.8043636727        5.5165428076
  H        19.3779399244       11.1153754414        6.3511165927
  H         9.9449399774       10.7176773390        7.7895487297
  H        15.3658363469        7.9500877055        5.7520232560
  H        14.2073690162       11.0103615551        8.2547477616
  H        12.1824069332       10.4384670389        6.9312932893
  H        12.2988169516        8.7837772544        7.2536470211
  H        17.7137471959        8.5572779228       10.6503766985
  H        14.9841628796        8.3710804417       11.3812451812
  H         8.0816015154       10.2211781560       11.4015365522
  H         7.2725824826       10.0867966245        9.7357450070
  H         8.2249855521        8.7861894809       10.3844989987
  H        10.1905832938       12.5146524055        9.5104623936
  H         8.4850238356       12.2015431647        8.9464054699
  H         8.7435059755       12.3546747789       10.6675477589
  H         8.1615512113        5.0716856761        7.7424702670
  H         7.9893829844        6.8337885261        7.3260040925
  H        11.9329588938        9.3424627000       11.9689094781
  H        11.9934983179       10.9390099469        9.4419302578
  C        14.5954244683       10.2541940698        5.5489654741
  H        20.1511443653       10.2225172482        8.4823890452
  H        10.8087758582        5.4773784374        9.7222631188
  H        15.3289706361        9.9490875947        4.7574198435
  H        13.5159643637        9.9421539851        5.2755072954
  H        14.6264797906       11.3469509423        5.5749615857
  H        10.1294324185       10.3888843951       10.6137090350
      57
 i =      220, time =      110.000, E =      -288.0002465478
  C        17.3684184910       10.3767078766        6.4961427552
  C        16.3986084024        9.7987529052        7.2806637087
  C        16.7833300027        9.3620859353        8.5867448998
  C        18.1523052996        9.4237759959        8.9516836645
  C        19.1316334895       10.0518170256        8.1735691624
  C        18.7053420289       10.5322009133        6.9706913034
  C        15.7663694925        9.0521304436        9.6140534271
  C        14.3757857815        9.1793552321        9.2912772051
  C        13.9889857672        9.9060875387        8.0164364309
  C        14.9498729616        9.5468736789        6.8334929951
  C        13.5163387214        8.7999379289       10.2480946108
  C        11.9890983502        8.8848669044        9.9959824214
  C        11.6692028763       10.0008024251        8.9550391688
  C        12.5292371325        9.7747622129        7.7206728391
  C        11.3219302782        7.5164111981        9.6432543723
  C        10.1749652621        7.4498570075        8.7723037483
  C         9.5512787409        8.6226032247        8.2627600904
  C        10.1714785572        9.9917664941        8.6188253892
  N         9.3873860368       10.5548446527        9.8503845427
  C         9.2193047520       12.0358425439        9.7449456114
  O        11.2633865315        9.2610564062       11.2693111149
  O        11.7384801013        6.4548777698       10.1655780799
  C         9.5697997774        6.1991480570        8.5515791313
  O         9.9857403023        5.1346339357        9.1960836769
  O         8.5030183843        8.6760238954        7.6578076565
  O        13.8280552929        8.2914269486       11.4040302833
  O        14.8932218309        8.0908667431        6.5927023010
  O        16.1240484863        8.6207552351       10.8203222219
  O        18.5901267526        8.8928558645       10.1163998454
  N         8.6019580838        6.0258736808        7.5907274015
  C         8.1673978634        9.8730331907       10.3621785251
  H        17.2503970734       10.8014532946        5.5213544042
  H        19.3752406738       11.0976093780        6.3496023036
  H         9.9414188499       10.7308092178        7.7864297960
  H        15.3638120258        7.9445200036        5.7399782651
  H        14.2132583675       11.0061231864        8.2499950011
  H        12.1819023117       10.4285885023        6.9359468849
  H        12.3018838341        8.7936156873        7.2438006286
  H        17.7075237639        8.5538703058       10.6531524826
  H        14.9797923475        8.3729567188       11.3853618897
  H         8.0994630857       10.2284728842       11.4010931353
  H         7.2817729932       10.0961496088        9.7328490021
  H         8.2115491040        8.7770183371       10.3785126754
  H        10.1931281824       12.5137587630        9.5190262919
  H         8.4829983225       12.2159785075        8.9494785758
  H         8.7361000879       12.3546495063       10.6717071690
  H         8.1639650455        5.0835152354        7.7485951018
  H         8.0013823100        6.8301758150        7.3279842670
  H        11.9249676435        9.3505444716       11.9624701750
  H        11.9960949952       10.9333247152        9.4456371136
  C        14.5916550830       10.2549974084        5.5474733431
  H        20.1506637104       10.2138010892        8.4768079480
  H        10.8052656356        5.4621976052        9.7280679750
  H        15.3212905319        9.9515723647        4.7660423872
  H        13.5267010500        9.9397848906        5.2817426576
  H        14.6174451438       11.3322998669        5.5688326402
  H        10.1250306332       10.3887120178       10.6211634108
      57
 i =      221, time =      110.500, E =      -287.9985216410
  C        17.3665637024       10.3767411542        6.4968454685
  C        16.3999331714        9.8019817028        7.2814199726
  C        16.7827710804        9.3628113565        8.5862321360
  C        18.1510739316        9.4271062107        8.9506507215
  C        19.1314994765       10.0496182587        8.1719469535
  C        18.7075686396       10.5301301350        6.9687100963
  C        15.7676707665        9.0516816184        9.6140605977
  C        14.3748749919        9.1801605913        9.2936506134
  C        13.9896191599        9.9048274258        8.0165636486
  C        14.9514018164        9.5501257910        6.8323040785
  C        13.5149174762        8.7986476950       10.2494682683
  C        11.9890564763        8.8833444864        9.9961912466
  C        11.6671231921        9.9988265139        8.9530850174
  C        12.5284462441        9.7741256485        7.7187862673
  C        11.3205868754        7.5156311945        9.6401202218
  C        10.1777652860        7.4533520721        8.7700721697
  C         9.5529869823        8.6182814771        8.2620184618
  C        10.1704114329        9.9918919083        8.6161079436
  N         9.3907643622       10.5533795335        9.8485033917
  C         9.2241713824       12.0329201420        9.7482587263
  O        11.2623359737        9.2606744776       11.2662079784
  O        11.7370339709        6.4545182580       10.1626322462
  C         9.5683614269        6.1994193192        8.5528694892
  O         9.9868390844        5.1352695043        9.1981429249
  O         8.5035118571        8.6763186524        7.6609321555
  O        13.8288430711        8.2929705197       11.4057655772
  O        14.8929122344        8.0924604119        6.5936437055
  O        16.1235679627        8.6222415759       10.8215724200
  O        18.5899950224        8.8935335278       10.1157540020
  N         8.6019823684        6.0257789144        7.5914551251
  C         8.1663977169        9.8725079265       10.3605530362
  H        17.2598862395       10.7985841146        5.5248054101
  H        19.3735097932       11.0801959283        6.3472991726
  H         9.9383806821       10.7414679484        7.7848834929
  H        15.3611768427        7.9389592238        5.7292595586
  H        14.2186138595       10.9994643169        8.2441039747
  H        12.1816299576       10.4208297701        6.9397160445
  H        12.3055503060        8.8035293519        7.2353180021
  H        17.7055147001        8.5524104699       10.6533597791
  H        14.9744175520        8.3745313406       11.3894420805
  H         8.1160148874       10.2355949569       11.4001559790
  H         7.2918592673       10.1062464714        9.7309056571
  H         8.1996568890        8.7681734226       10.3725107451
  H        10.1944475791       12.5125764790        9.5282571592
  H         8.4815664402       12.2307255472        8.9522344921
  H         8.7296443989       12.3555370468       10.6762766641
  H         8.1667827098        5.0978174311        7.7531247815
  H         8.0147686290        6.8260339342        7.3304439434
  H        11.9184382878        9.3581375467       11.9574374406
  H        11.9980304213       10.9279095319        9.4489532262
  C        14.5876639369       10.2556104159        5.5458329825
  H        20.1507685302       10.2044725019        8.4723771001
  H        10.8031696303        5.4475600549        9.7348750935
  H        15.3121954362        9.9540395555        4.7748619892
  H        13.5407844076        9.9381751592        5.2876480413
  H        14.6085176137       11.3193595260        5.5635147486
  H        10.1189762761       10.3882254715       10.6275095411
      57
 i =      222, time =      111.000, E =      -287.9965810632
  C        17.3649881762       10.3768189017        6.4976179615
  C        16.4011248583        9.8052375862        7.2822387692
  C        16.7820590171        9.3635842228        8.5858906257
  C        18.1499932104        9.4302729802        8.9499752856
  C        19.1312579679       10.0474413452        8.1702203655
  C        18.7095652354       10.5280517023        6.9666505349
  C        15.7691975124        9.0511232023        9.6139638723
  C        14.3742927705        9.1811165608        9.2958165032
  C        13.9905101779        9.9037537155        8.0167315477
  C        14.9530711226        9.5532759144        6.8312070716
  C        13.5129352536        8.7972189887       10.2509056646
  C        11.9889054225        8.8818847055        9.9964963998
  C        11.6650856916        9.9966567428        8.9512606466
  C        12.5274914952        9.7732802078        7.7167856560
  C        11.3192834645        7.5147805586        9.6369802121
  C        10.1806627004        7.4570232549        8.7679211958
  C         9.5550779205        8.6141699972        8.2614512916
  C        10.1692927832        9.9922447601        8.6133078898
  N         9.3944577931       10.5518631156        9.8467316190
  C         9.2288333215       12.0299858454        9.7515040598
  O        11.2612501304        9.2603314690       11.2628807408
  O        11.7356959312        6.4542275455       10.1597862965
  C         9.5667933336        6.1995652749        8.5539360006
  O         9.9877665806        5.1358478995        9.2000484165
  O         8.5036473546        8.6766280201        7.6638183560
  O        13.8297299636        8.2945257404       11.4076238049
  O        14.8925532618        8.0941093208        6.5944843227
  O        16.1230687691        8.6237717853       10.8226631271
  O        18.5895362753        8.8941608358       10.1152302645
  N         8.6020650570        6.0254250082        7.5925123806
  C         8.1652701767        9.8719501295       10.3589387083
  H        17.2674035363       10.7959105250        5.5264793671
  H        19.3733224214       11.0635992919        6.3436754139
  H         9.9359033679       10.7493221455        7.7851088190
  H        15.3574689359        7.9336164176        5.7207397444
  H        14.2234111491       10.9906953742        8.2372083125
  H        12.1813987298       10.4157544983        6.9421026574
  H        12.3097011438        8.8129744693        7.2280950465
  H        17.7077564137        8.5529542428       10.6509506638
  H        14.9680277378        8.3758068632       11.3934749862
  H         8.1310878378       10.2423692755       11.3986030838
  H         7.3024030442       10.1171746677        9.7297585057
  H         8.1893061529        8.7602458517       10.3665243995
  H        10.1947879432       12.5111902048        9.5381300933
  H         8.4811446540       12.2455438998        8.9549955117
  H         8.7244497560       12.3570931261       10.6808904980
  H         8.1694660206        5.1135621014        7.7561448286
  H         8.0288939536        6.8221315530        7.3330772003
  H        11.9137173797        9.3653155857       11.9541805894
  H        11.9992648580       10.9227654326        9.4517977542
  C        14.5834889555       10.2559750530        5.5441106452
  H        20.1515903242       10.1945369371        8.4691405574
  H        10.8025749763        5.4337525117        9.7426503453
  H        15.3022159115        9.9562694696        4.7832889597
  H        13.5571705370        9.9370035094        5.2929506170
  H        14.5997213224       11.3093516844        5.5590550789
  H        10.1114482506       10.3873608277       10.6325815925
      57
 i =      223, time =      111.500, E =      -287.9948056726
  C        17.3637235059       10.3769491247        6.4984731980
  C        16.4021627627        9.8085354331        7.2831254797
  C        16.7811982664        9.3644147471        8.5857217081
  C        18.1490517086        9.4332863157        8.9496644859
  C        19.1309130930       10.0452741446        8.1683727603
  C        18.7112953001       10.5259098395        6.9645329209
  C        15.7709420166        9.0504524065        9.6137795984
  C        14.3740344752        9.1822242067        9.2977899028
  C        13.9916539571        9.9028308363        8.0169269306
  C        14.9548851359        9.5563312694        6.8302016816
  C        13.5103950809        8.7956531907       10.2523990915
  C        11.9886332130        8.8804743153        9.9968883713
  C        11.6630917433        9.9942789033        8.9495539221
  C        12.5263991267        9.7722355553        7.7147047611
  C        11.3180378132        7.5138582145        9.6338308914
  C        10.1836600404        7.4608224867        8.7658264763
  C         9.5575480040        8.6103048970        8.2610439867
  C        10.1681269400        9.9928326584        8.6104087749
  N         9.3984688170       10.5502763822        9.8450537925
  C         9.2332513463       12.0270500693        9.7547196414
  O        11.2601095777        9.2600259019       11.2593017018
  O        11.7344614326        6.4540012538       10.1570178777
  C         9.5651326577        6.1996037647        8.5547989333
  O         9.9885067838        5.1363671568        9.2018134796
  O         8.5034218004        8.6769441389        7.6664868602
  O        13.8307131085        8.2961017299       11.4096264286
  O        14.8921662397        8.0958192128        6.5951898419
  O        16.1225537644        8.6253583725       10.8235972027
  O        18.5887521663        8.8947477685       10.1148160782
  N         8.6022944245        6.0248385815        7.5939237812
  C         8.1640557936        9.8713306770       10.3573460730
  H        17.2728611513       10.7935056242        5.5261258514
  H        19.3751521128       11.0480856349        6.3382644975
  H         9.9340137799       10.7542133912        7.7871747802
  H        15.3523458021        7.9286342596        5.7150092856
  H        14.2276860148       10.9802201032        8.2294316432
  H        12.1810674410       10.4137668355        6.9427552989
  H        12.3142322281        8.8214360358        7.2219432673
  H        17.7141753671        8.5554846373       10.6459733016
  H        14.9606068542        8.3768009336       11.3974681536
  H         8.1446035548       10.2486703586       11.3963317310
  H         7.3129889267       10.1290908275        9.7292007796
  H         8.1804307290        8.7537117420       10.3605508244
  H        10.1944601391       12.5097035139        9.5486621561
  H         8.4820998653       12.2602764126        8.9580592419
  H         8.7207725589       12.3590864000       10.6852409268
  H         8.1713812504        5.1295774136        7.7578110922
  H         8.0431692052        6.8192818487        7.3355652833
  H        11.9109088353        9.3721598793       11.9528187792
  H        11.9997711949       10.9178630643        9.4541100994
  C        14.5791622430       10.2560609372        5.5423715889
  H        20.1531800300       10.1839323380        8.4670886193
  H        10.8034730239        5.4209543947        9.7513420185
  H        15.2918858557        9.9580472820        4.7907402944
  H        13.5746443469        9.9358526279        5.2973621810
  H        14.5910185236       11.3032343498        5.5554597844
  H        10.1026593343       10.3860473325       10.6363244136
      57
 i =      224, time =      112.000, E =      -287.9936404141
  C        17.3628122305       10.3771442360        6.4993977096
  C        16.4030155109        9.8118493840        7.2840762902
  C        16.7802070339        9.3653039113        8.5857283092
  C        18.1482475442        9.4361210302        8.9497243306
  C        19.1304794812       10.0431302913        8.1664158665
  C        18.7127159438       10.5236888873        6.9623892256
  C        15.7728747315        9.0496727282        9.6135308028
  C        14.3740940884        9.1834692197        9.2995653154
  C        13.9930284328        9.9020240114        8.0171314285
  C        14.9568248807        9.5592601922        6.8292993705
  C        13.5073358570        8.7939726911       10.2539174559
  C        11.9882302208        8.8791173504        9.9973540855
  C        11.6611673586        9.9917079874        8.9479727904
  C        12.5252036668        9.7710275080        7.7125894741
  C        11.3168829415        7.5128765428        9.6307072450
  C        10.1867230731        7.4646545703        8.7637900901
  C         9.5603546082        8.6067727041        8.2607823971
  C        10.1669360464        9.9936446637        8.6074409223
  N         9.4027445528       10.5486218048        9.8434707652
  C         9.2373359841       12.0241566084        9.7579045518
  O        11.2589244367        9.2597627685       11.2555039610
  O        11.7333414342        6.4538363024       10.1543389169
  C         9.5634382631        6.1995477834        8.5554693565
  O         9.9890410016        5.1368217031        9.2034323195
  O         8.5028394540        8.6772553132        7.6689273452
  O        13.8317741573        8.2976880076       11.4117704554
  O        14.8917675552        8.0975777521        6.5957330761
  O        16.1220308240        8.6269948866       10.8243630298
  O        18.5876652200        8.8953007008       10.1144998361
  N         8.6027573170        6.0240663993        7.5956928941
  C         8.1628104227        9.8706341491       10.3558032888
  H        17.2761338516       10.7913960908        5.5236794706
  H        19.3792877884       11.0339690601        6.3308144123
  H         9.9327272224       10.7560441269        7.7909998057
  H        15.3456696744        7.9241732704        5.7124826812
  H        14.2314524286       10.9687077286        8.2210192255
  H        12.1805746531       10.4151253207        6.9414957252
  H        12.3189780717        8.8283003374        7.2167243411
  H        17.7244907430        8.5598761283       10.6386497235
  H        14.9522652132        8.3775255524       11.4013758375
  H         8.1563173499       10.2543090539       11.3933050372
  H         7.3230620291       10.1420054436        9.7290111696
  H         8.1730742465        8.7490354054       10.3546595765
  H        10.1938210833       12.5082566060        9.5597305266
  H         8.4847266381       12.2745892420        8.9616276633
  H         8.7188787174       12.3612748414       10.6890220699
  H         8.1717924090        5.1443417506        7.7582983339
  H         8.0568713637        6.8183190330        7.3375613341
  H        11.9099196607        9.3786199050       11.9532349931
  H        11.9995210305       10.9132370585        9.4558055831
  C        14.5747885566       10.2558718261        5.5407076428
  H        20.1554800925       10.1727188470        8.4662034678
  H        10.8057478523        5.4094799109        9.7607221581
  H        15.2818877050        9.9591460099        4.7965366935
  H        13.5915377904        9.9342364708        5.3004991169
  H        14.5824680335       11.3016970036        5.5527644790
  H        10.0930034449       10.3842268140       10.6387188808
      57
 i =      225, time =      112.500, E =      -287.9934564957
  C        17.3622824808       10.3774220578        6.5003641705
  C        16.4036606173        9.8151655398        7.2850913190
  C        16.7791048735        9.3662559296        8.5859099806
  C        18.1475719271        9.4387672225        8.9501500713
  C        19.1299774527       10.0410139086        8.1643616574
  C        18.7138139761       10.5213826361        6.9602251692
  C        15.7749698652        9.0487848614        9.6132445794
  C        14.3744562077        9.1848380148        9.3011503997
  C        13.9946098644        9.9012842711        8.0173252211
  C        14.9588753337        9.5620425910        6.8285058004
  C        13.5037981559        8.7921971429       10.2554305158
  C        11.9876867168        8.8778118820        9.9978819821
  C        11.6593302701        9.9889525157        8.9465162110
  C        12.5239297769        9.7697023323        7.7104608233
  C        11.3158456270        7.5118472664        9.6276319678
  C        10.1898282116        7.4684386446        8.7618063428
  C         9.5634521438        8.6036434614        8.2606450164
  C        10.1657415953        9.9946574112        8.6044359670
  N         9.4072375233       10.5468988698        9.8419715050
  C         9.2410270256       12.0213347179        9.7610696751
  O        11.2577152992        9.2595480785       11.2515259543
  O        11.7323415857        6.4537265216       10.1517507261
  C         9.5617633843        6.1994065894        8.5559650559
  O         9.9893622763        5.1372111597        9.2049110181
  O         8.5019124252        8.6775512335        7.6711438207
  O        13.8328935320        8.2992811403       11.4140584722
  O        14.8913627395        8.0993815594        6.5961081406
  O        16.1215050200        8.6286805213       10.8249517434
  O        18.5863126090        8.8958331365       10.1142614401
  N         8.6035290764        6.0231656992        7.5978187866
  C         8.1615829308        9.8698520478       10.3543271616
  H        17.2771740501       10.7895193125        5.5192881590
  H        19.3857825489       11.0213182735        6.3212779608
  H         9.9320088144       10.7548994007        7.7963616382
  H        15.3374440642        7.9203191547        5.7132531438
  H        14.2347756226       10.9569217822        8.2122157166
  H        12.1799489209       10.4198366131        6.9383835919
  H        12.3237904297        8.8330554776        7.2122589898
  H        17.7382255863        8.5658965233       10.6293492271
  H        14.9431378650        8.3780057716       11.4051659530
  H         8.1660633782       10.2591473850       11.3895338548
  H         7.3321425933       10.1559494798        9.7289674917
  H         8.1672266212        8.7465203688       10.3488932564
  H        10.1932466844       12.5069896929        9.5712395189
  H         8.4892278530       12.2882214260        8.9658366377
  H         8.7189484007       12.3634430486       10.6920261344
  H         8.1699830933        5.1564124678        7.7578164478
  H         8.0694602675        6.8199167002        7.3387772338
  H        11.9104151737        9.3846250972       11.9550538478
  H        11.9985040482       10.9089064605        9.4568229057
  C        14.5704728579       10.2554550887        5.5392018948
  H        20.1583448119       10.1609204301        8.4664122754
  H        10.8091792783        5.3995584712        9.7705189768
  H        15.2728256359        9.9593885589        4.8000997640
  H        13.6061198930        9.9316179075        5.3019917178
  H        14.5740849612       11.3048952234        5.5509634455
  H        10.0829205776       10.3818385831       10.6398617199
      57
 i =      226, time =      113.000, E =      -287.9943900737
  C        17.3621502261       10.3778062004        6.5013372110
  C        16.4040847651        9.8184923072        7.2861781274
  C        16.7779071964        9.3672817292        8.5862657236
  C        18.1470094418        9.4412358257        8.9509324963
  C        19.1294290779       10.0389132905        8.1622143370
  C        18.7146069017       10.5189864062        6.9580119489
  C        15.7772141605        9.0477830816        9.6129493944
  C        14.3751015883        9.1863237993        9.3025676073
  C        13.9963810749        9.9005504761        8.0174887483
  C        14.9610330203        9.5646767299        6.8278195919
  C        13.4998066644        8.7903363528       10.2569147668
  C        11.9869898041        8.8765468903        9.9984643842
  C        11.6575851228        9.9860037942        8.9451712333
  C        12.5225863639        9.7683069490        7.7083065526
  C        11.3149442497        7.5107773031        9.6246061452
  C        10.1929728655        7.4721212930        8.7598565888
  C         9.5668069422        8.6009644306        8.2606053300
  C        10.1645603389        9.9958406169        8.6014170565
  N         9.4119228407       10.5450981618        9.8405300740
  C         9.2443047578       12.0185910966        9.7642458361
  O        11.2565053084        9.2593880567       11.2473930108
  O        11.7314607468        6.4536633112       10.1492379042
  C         9.5601486790        6.1991838088        8.5563091062
  O         9.9894730131        5.1375400405        9.2062698548
  O         8.5006528874        8.6778238351        7.6731580257
  O        13.8340543559        8.3008884790       11.4165069853
  O        14.8909453374        8.1012425739        6.5963300476
  O        16.1209774074        8.6304255631       10.8253572759
  O        18.5847417143        8.8963681892       10.1140705591
  N         8.6046659361        6.0221917660        7.6003066470
  C         8.1604075080        9.8689814897       10.3529164400
  H        17.2759862727       10.7877322385        5.5132551489
  H        19.3944850744       11.0099373401        6.3097767733
  H         9.9317780696       10.7510095156        7.8029345198
  H        15.3277665314        7.9170720032        5.7171269108
  H        14.2377696230       10.9456367858        8.2032209841
  H        12.1793024155       10.4277075936        6.9336787467
  H        12.3285651922        8.8353345323        7.2083492115
  H        17.7547345329        8.5732280748       10.6185637368
  H        14.9333496269        8.3782768986       11.4088326627
  H         8.1737677050       10.2631094869       11.3850618837
  H         7.3398882828       10.1710137107        9.7288820702
  H         8.1628236515        8.7463105066       10.3432486775
  H        10.1930948898       12.5060242962        9.5831680708
  H         8.4957401043       12.3010279282        8.9707660233
  H         8.7210885551       12.3654178954       10.6941586955
  H         8.1653413330        5.1646668668        7.7565536947
  H         8.0806853939        6.8245015400        7.3390230307
  H        11.9119038518        9.3901049075       11.9577326962
  H        11.9967167328       10.9048669639        9.4571216709
  C        14.5662962560       10.2548919437        5.5379163365
  H        20.1615723390       10.1484856422        8.4676064819
  H        10.8134909358        5.3913245034        9.7804684523
  H        15.2651362797        9.9586664620        4.8010064296
  H        13.6168255237        9.9274563768        5.3015130754
  H        14.5658201897       11.3124913637        5.5500150290
  H        10.0728451008       10.3788054982       10.6399495768
      57
 i =      227, time =      113.500, E =      -287.9962134990
  C        17.3624246936       10.3783136949        6.5022503171
  C        16.4042712948        9.8217671677        7.2873211274
  C        16.7766575584        9.3683703319        8.5867851802
  C        18.1465552931        9.4434878577        8.9520387855
  C        19.1288711668       10.0368599662        8.1600290991
  C        18.7151167947       10.5165610078        6.9557506111
  C        15.7795449480        9.0466832888        9.6126816921
  C        14.3759914419        9.1878858711        9.3038125063
  C        13.9982839748        9.8997749387        8.0175993273
  C        14.9632460056        9.5671044469        6.8272521189
  C        13.4954788286        8.7884416215       10.2583129335
  C        11.9861424464        8.8753381277        9.9990811403
  C        11.6559728520        9.9829177031        8.9439515270
  C        12.5212045946        9.7669215824        7.7061430447
  C        11.3142143838        7.5096982476        9.6216946579
  C        10.1960874028        7.4755740273        8.7579643553
  C         9.5703065145        8.5988364250        8.2606346805
  C        10.1634371956        9.9971251031        8.5984832931
  N         9.4166687888       10.5432515526        9.8391475529
  C         9.2470991760       12.0159876224        9.7673936543
  O        11.2553488390        9.2592927274       11.2432269145
  O        11.7307166607        6.4536379829       10.1468388029
  C         9.5586665972        6.1988833394        8.5565187001
  O         9.9893791983        5.1378074213        9.2075032260
  O         8.4991055339        8.6780598063        7.6749510680
  O        13.8352100555        8.3024825667       11.4190781341
  O        14.8905090188        8.1031363240        6.5964275493
  O        16.1204604128        8.6322023680       10.8255646002
  O        18.5830562089        8.8969248017       10.1138900054
  N         8.6061635905        6.0212137412        7.6031004726
  C         8.1593336339        9.8680509285       10.3515894958
  H        17.2726452772       10.7858831566        5.5061556329
  H        19.4048338551       10.9997265383        6.2968889304
  H         9.9319187717       10.7448426902        7.8101155154
  H        15.3170855843        7.9144365424        5.7235324527
  H        14.2404989879       10.9358970316        8.1944274700
  H        12.1788294664       10.4381707665        6.9279226898
  H        12.3331171199        8.8348818493        7.2049164213
  H        17.7726895689        8.5812511726       10.6072323130
  H        14.9232872401        8.3783739875       11.4122949397
  H         8.1792245740       10.2660684164       11.3800882137
  H         7.3459070392       10.1869155040        9.7286334028
  H         8.1598783430        8.7484004102       10.3378340388
  H        10.1936777631       12.5054750835        9.5952434908
  H         8.5041574102       12.3126221836        8.9763005936
  H         8.7252784500       12.3670177801       10.6953811749
  H         8.1575989731        5.1682820234        7.7546640908
  H         8.0903043053        6.8320626501        7.3382249785
  H        11.9137858511        9.3948473958       11.9605833387
  H        11.9942087928       10.9012069300        9.4566714304
  C        14.5624172735       10.2542969977        5.5369194005
  H        20.1648395521       10.1356371145        8.4696213340
  H        10.8182649505        5.3850606737        9.7900586995
  H        15.2592510322        9.9569765223        4.7990070644
  H        13.6221924142        9.9214060871        5.2988378925
  H        14.5577974324       11.3235402792        5.5498748629
  H        10.0634683617       10.3751165721       10.6392573916
      57
 i =      228, time =      114.000, E =      -287.9983436958
  C        17.3631043162       10.3789713951        6.5030572133
  C        16.4042193863        9.8250145503        7.2885330064
  C        16.7753693646        9.3695376984        8.5874668754
  C        18.1461901808        9.4455497309        8.9534529501
  C        19.1283264603       10.0348294351        8.1578083403
  C        18.7154008919       10.5141138508        6.9533723833
  C        15.7819577288        9.0454754098        9.6124700010
  C        14.3771008095        9.1895212084        9.3049188284
  C        14.0003064190        9.8988954416        8.0176402102
  C        14.9655169304        9.5693351554        6.8267956841
  C        13.4908317887        8.7865164763       10.2596055103
  C        11.9851297219        8.8741686783        9.9997274289
  C        11.6544884888        9.9796738466        8.9428345230
  C        12.5197755909        9.7655863293        7.7039170748
  C        11.3136668440        7.5086148905        9.6188828300
  C        10.1991843428        7.4787685146        8.7561031432
  C         9.5739222406        8.5972882827        8.2607024683
  C        10.1623888448        9.9984610937        8.5956656008
  N         9.4214618807       10.5413462629        9.8377860801
  C         9.2494451574       12.0135122417        9.7705534335
  O        11.2542689812        9.2592673999       11.2390432771
  O        11.7301051398        6.4536395151       10.1445308121
  C         9.5573442305        6.1984987683        8.5566197879
  O         9.9890925207        5.1380213766        9.2086417567
  O         8.4972845271        8.6782535063        7.6765562736
  O        13.8363398925        8.3040773386       11.4217964422
  O        14.8900285772        8.1050904168        6.5964517836
  O        16.1199534372        8.6340280601       10.8255685177
  O        18.5813414840        8.8975436040       10.1136658533
  N         8.6080071707        6.0202573904        7.6062044652
  C         8.1583685078        9.8670796787       10.3503167148
  H        17.2672217363       10.7837530971        5.4984839561
  H        19.4163451519       10.9902058979        6.2830342340
  H         9.9322741867       10.7368931081        7.8173558473
  H        15.3057202442        7.9122705246        5.7317377290
  H        14.2431006067       10.9284022435        8.1859765304
  H        12.1787460154       10.4507292988        6.9216402954
  H        12.3374118415        8.8316741030        7.2018398930
  H        17.7908424410        8.5893956341       10.5962309984
  H        14.9131283018        8.3783414917       11.4155711114
  H         8.1824506493       10.2680290459       11.3747472469
  H         7.3501405547       10.2037061379        9.7281823870
  H         8.1582820583        8.7526373943       10.3326006973
  H        10.1952260604       12.5053906407        9.6075151078
  H         8.5144520292       12.3229840403        8.9823672398
  H         8.7314825428       12.3681490051       10.6958079427
  H         8.1466922270        5.1672605050        7.7521752803
  H         8.0985979268        6.8423743299        7.3364396800
  H        11.9155110312        9.3987734883       11.9629946453
  H        11.9909934627       10.8979179060        9.4554617455
  C        14.5588565225       10.2537698039        5.5362181782
  H        20.1678857323       10.1222821016        8.4723081266
  H        10.8231853768        5.3808199172        9.7990285192
  H        15.2552010972        9.9543911505        4.7940876076
  H        13.6215965883        9.9132041618        5.2938655901
  H        14.5499267760       11.3370215238        5.5504601789
  H        10.0552327666       10.3706815607       10.6381110057
      57
 i =      229, time =      114.500, E =      -287.9999807965
  C        17.3641783254       10.3798002397        6.5037042874
  C        16.4039316933        9.8282348865        7.2898174841
  C        16.7740655523        9.3707918325        8.5883055866
  C        18.1458988998        9.4474313855        8.9551485799
  C        19.1278198840       10.0328114863        8.1555723376
  C        18.7155212044       10.5116743977        6.9508194401
  C        15.7844302470        9.0441583773        9.6123425688
  C        14.3783961778        9.1912144279        9.3059114371
  C        14.0024237801        9.8978671501        8.0175966682
  C        14.9678304215        9.5713591008        6.8264457891
  C        13.4859178619        8.7845789151       10.2607626871
  C        11.9839432620        8.8730310414       10.0003936097
  C        11.6531388172        9.9762753581        8.9418057478
  C        12.5182980251        9.7643425039        7.7015828430
  C        11.3133167567        7.5075409508        9.6161772882
  C        10.2022528986        7.4816552992        8.7542612678
  C         9.5775974867        8.5963622370        8.2607778411
  C        10.1614423789        9.9997796383        8.5930258162
  N         9.4262514430       10.5393850916        9.8364192874
  C         9.2513770636       12.0111702612        9.7737388470
  O        11.2532937916        9.2593166668       11.2348856900
  O        11.7296287869        6.4536565894       10.1423114978
  C         9.5562159859        6.1980222293        8.5566356686
  O         9.9886265501        5.1381876902        9.2097066439
  O         8.4952168153        8.6783980761        7.6779936878
  O        13.8374103177        8.3056739334       11.4246657515
  O        14.8894752671        8.1071218032        6.5964677757
  O        16.1194611211        8.6359054966       10.8253622023
  O        18.5797155869        8.8982679074       10.1133349298
  N         8.6101320653        6.0193328771        7.6095985173
  C         8.1575154047        9.8661084912       10.3490672431
  H        17.2598323331       10.7811384147        5.4908112420
  H        19.4283814904       10.9809446508        6.2688032188
  H         9.9326575687       10.7278077098        7.8239546069
  H        15.2941716261        7.9103922987        5.7407333219
  H        14.2456649513       10.9237898460        8.1780449409
  H        12.1792812101       10.4647316565        6.9154399987
  H        12.3414083549        8.8258690442        7.1990941801
  H        17.8074908233        8.5969103317       10.5867128821
  H        14.9031657093        8.3782237741       11.4186584215
  H         8.1834415898       10.2689999845       11.3692554041
  H         7.3526215655       10.2212520448        9.7275827589
  H         8.1579429959        8.7587144571       10.3275294567
  H        10.1978699676       12.5057727135        9.6199559121
  H         8.5264462425       12.3320431403        8.9887672287
  H         8.7395670683       12.3687432132       10.6956388773
  H         8.1329697420        5.1622006917        7.7490378673
  H         8.1059567227        6.8548708318        7.3338396228
  H        11.9165854453        9.4017737116       11.9644094007
  H        11.9871115612       10.8950265766        9.4534962833
  C        14.5556226886       10.2533961585        5.5357955746
  H        20.1704292215       10.1084350890        8.4754969730
  H        10.8279168164        5.3786891909        9.8070569135
  H        15.2528567094        9.9510863981        4.7864628835
  H        13.6150744135        9.9028861556        5.2866892415
  H        14.5421833023       11.3517136473        5.5516808612
  H        10.0486342176       10.3654410351       10.6368556014
      57
 i =      230, time =      115.000, E =      -288.0006315236
  C        17.3656150471       10.3808079003        6.5041365835
  C        16.4034206590        9.8313983733        7.2911644378
  C        16.7727812642        9.3721279177        8.5892868641
  C        18.1456693666        9.4491261407        8.9570790988
  C        19.1273770357       10.0308146093        8.1533631903
  C        18.7155430809       10.5092950707        6.9480604778
  C        15.7869156911        9.0427459798        9.6123248905
  C        14.3798285000        9.1929328663        9.3068063749
  C        14.0045934096        9.8966743008        8.0174588475
  C        14.9701470180        9.5731477967        6.8261992284
  C        13.4808414238        8.7826657498       10.2617457155
  C        11.9825880512        8.8719287183       10.0010628403
  C        11.6519421411        9.9727602704        8.9408590712
  C        12.5167848862        9.7632303129        7.6991146843
  C        11.3131795412        7.5065007947        9.6136096436
  C        10.2052524632        7.4841646705        8.7524450864
  C         9.5812392772        8.5961003163        8.2608300288
  C        10.1606341933       10.0009930195        8.5906553206
  N         9.4309412085       10.5373916513        9.8350382526
  C         9.2529342059       12.0089865800        9.7769296945
  O        11.2524535536        9.2594421025       11.2308314565
  O        11.7292948346        6.4536776358       10.1402012345
  C         9.5553231648        6.1974481406        8.5565903631
  O         9.9880007041        5.1383109108        9.2107081670
  O         8.4929518497        8.6784860526        7.6792685452
  O        13.8383744342        8.3072591026       11.4276592465
  O        14.8888221406        8.1092295688        6.5965504567
  O        16.1189945086        8.6378177042       10.8249432508
  O        18.5783212171        8.8991357571       10.1128337298
  N         8.6124216205        6.0184387535        7.6132231610
  C         8.1567742118        9.8652016579       10.3478127376
  H        17.2507000637       10.7778854844        5.4837597188
  H        19.4401762108       10.9716207354        6.2549386301
  H         9.9328601412       10.7184003035        7.8290915350
  H        15.2831158048        7.9085897539        5.7492591722
  H        14.2482140243       10.9225046397        8.1708413229
  H        12.1806377093       10.4793561417        6.9099715043
  H        12.3450535182        8.8178651074        7.1967433929
  H        17.8206234366        8.6029267056       10.5800002374
  H        14.8938194044        8.3780670648       11.4215290294
  H         8.1822233045       10.2690113355       11.3639169273
  H         7.3534969867       10.2391753988        9.7269766600
  H         8.1587566253        8.7661197461       10.3226368621
  H        10.2016009964       12.5065600745        9.6324293806
  H         8.5397508100       12.3396928806        8.9951585639
  H         8.7492415633       12.3687676219       10.6951678967
  H         8.1172336541        5.1542592237        7.7451822434
  H         8.1128074147        6.8686729022        7.3307047454
  H        11.9166170693        9.4037343352       11.9643846281
  H        11.9826553897       10.8925899403        9.4508138486
  C        14.5527115663       10.2532358171        5.5356065583
  H        20.1721945679       10.0942625616        8.4789838953
  H        10.8321122131        5.3787434930        9.8137785806
  H        15.2519183120        9.9473511042        4.7766304182
  H        13.6034539705        9.8908637442        5.2776654506
  H        14.5346225608       11.3662565433        5.5534254032
  H        10.0441681244       10.3594020882       10.6358231211
      57
 i =      231, time =      115.500, E =      -288.0004910564
  C        17.3673786235       10.3820003742        6.5043137454
  C        16.4027045655        9.8344995542        7.2925706739
  C        16.7715407602        9.3735487967        8.5904007061
  C        18.1454879825        9.4506424155        8.9592070031
  C        19.1270134230       10.0288326734        8.1512051718
  C        18.7155322781       10.5070062212        6.9450548384
  C        15.7893843033        9.0412459563        9.6124345009
  C        14.3813556320        9.1946554682        9.3076268958
  C        14.0067916159        9.8953189930        8.0172220540
  C        14.9724424764        9.5746899662        6.8260478831
  C        13.4756758775        8.7807990539       10.2625290448
  C        11.9810635871        8.8708573319       10.0017222847
  C        11.6509049023        9.9691450913        8.9399793802
  C        12.5152408717        9.7622656606        7.6964740205
  C        11.3132641497        7.5055107339        9.6111900140
  C        10.2081643222        7.4862582996        8.7506477612
  C         9.5847822386        8.5965240007        8.2608309601
  C        10.1599912617       10.0020242383        8.5886228912
  N         9.4354739743       10.5353768610        9.8336324606
  C         9.2541921489       12.0069653421        9.7801257189
  O        11.2517617008        9.2596424819       11.2269183551
  O        11.7291062662        6.4536913576       10.1382046842
  C         9.5546923062        6.1967670416        8.5565073043
  O         9.9872322973        5.1383967273        9.2116631720
  O         8.4905267250        8.6785122821        7.6803952358
  O        13.8391922725        8.3088321947       11.4307668127
  O        14.8880396262        8.1114271110        6.5967753483
  O        16.1185628397        8.6397588854       10.8243124067
  O        18.5772740923        8.9001823201       10.1121076718
  N         8.6147562434        6.0175540593        7.6170360885
  C         8.1561291194        9.8644280462       10.3465099863
  H        17.2400313647       10.7738665946        5.4778240800
  H        19.4511014179       10.9619061722        6.2420326982
  H         9.9326802178       10.7094268710        7.8320184991
  H        15.2731357577        7.9066196031        5.7561027973
  H        14.2507298968       10.9246390169        8.1644613563
  H        12.1829755059       10.4939017069        6.9057647735
  H        12.3483453848        8.8081765386        7.1948799879
  H        17.8285788788        8.6067426592       10.5771813469
  H        14.8854402712        8.3779153636       11.4241826652
  H         8.1788772081       10.2681289683       11.3590116610
  H         7.3530476165       10.2571551910        9.7265621040
  H         8.1605978466        8.7742574922       10.3178895060
  H        10.2063152632       12.5076367645        9.6448939519
  H         8.5539770012       12.3459510028        9.0011784756
  H         8.7601992688       12.3682360880       10.6947647970
  H         8.1004049672        5.1448523443        7.7405125372
  H         8.1196613684        6.8829004188        7.3273430841
  H        11.9153688927        9.4046025793       11.9626585914
  H        11.9777043436       10.8906416573        9.4474568026
  C        14.5500606039       10.2533124881        5.5355772974
  H        20.1729820539       10.0798522972        8.4825929533
  H        10.8355145809        5.3809951262        9.8189432022
  H        15.2519237229        9.9435051401        4.7651978931
  H        13.5880920951        9.8777035702        5.2672632974
  H        14.5272505368       11.3795112814        5.5555854837
  H        10.0421649510       10.3525632420       10.6352581693
      57
 i =      232, time =      116.000, E =      -288.0001979525
  C        17.3694373159       10.3833851632        6.5042078488
  C        16.4018026016        9.8375564263        7.2940412782
  C        16.7703570627        9.3750666916        8.5916450322
  C        18.1453404803        9.4519998554        8.9615091376
  C        19.1267345369       10.0268456926        8.1491038194
  C        18.7155496663       10.5048151124        6.9417516311
  C        15.7918237965        9.0396583935        9.6126817512
  C        14.3829462474        9.1963736557        9.3084011247
  C        14.0090153750        9.8938187047        8.0168846342
  C        14.9747083678        9.5759872277        6.8259809465
  C        13.4704592298        8.7789864008       10.2630970969
  C        11.9793603818        8.8698051999       10.0023628975
  C        11.6500248725        9.9654222744        8.9391445697
  C        12.5136629268        9.7614437208        7.6936104004
  C        11.3135772444        7.5045794903        9.6089099555
  C        10.2109903537        7.4879220313        8.7488496090
  C         9.5881891178        8.5976471771        8.2607551867
  C        10.1595317813       10.0028123150        8.5869726507
  N         9.4398324716       10.5333374896        9.8321923522
  C         9.2552507773       12.0050929946        9.7833476052
  O        11.2512167311        9.2599154967       11.2231452950
  O        11.7290647515        6.4536871679       10.1363136551
  C         9.5543404812        6.1959643862        8.5564077519
  O         9.9863326302        5.1384510197        9.2125933811
  O         8.4879614361        8.6784727823        7.6813968422
  O        13.8398302597        8.3104037202       11.4339979042
  O        14.8870985688        8.1137406651        6.5972085031
  O        16.1181740595        8.6417351066       10.8234697645
  O        18.5766417145        8.9014323601       10.1111241736
  N         8.6170305040        6.0166479537        7.6210175176
  C         8.1555543142        9.8638589450       10.3451047035
  H        17.2279740392       10.7689748918        5.4733565974
  H        19.4607008024       10.9514847282        6.2304953313
  H         9.9319452099       10.7014941821        7.8321149501
  H        15.2646471194        7.9042529986        5.7602724965
  H        14.2531517178       10.9299872571        8.1589040890
  H        12.1864188330       10.5078360557        6.9032162741
  H        12.3513186348        8.7973421216        7.1936129183
  H        17.8303821060        8.6079599541       10.5789060116
  H        14.8783030346        8.3778086876       11.4266398929
  H         8.1734919452       10.2664267396       11.3547788544
  H         7.3516164657       10.2749507313        9.7265629117
  H         8.1633470410        8.7825101204       10.3132083620
  H        10.2118533234       12.5088503234        9.6573980306
  H         8.5687868519       12.3509275074        9.0064629293
  H         8.7721648447       12.3671920908       10.6948479774
  H         8.0833535744        5.1353673255        7.7349286374
  H         8.1270404103        6.8967981461        7.3240430508
  H        11.9127478054        9.4043696939       11.9591359485
  H        11.9723105651       10.8891972443        9.4434530809
  C        14.5475715580       10.2536234109        5.5356202025
  H        20.1726663297       10.0652041513        8.4861889454
  H        10.8379532832        5.3854358482        9.8223964299
  H        15.2523389019        9.9398614889        4.7527743101
  H        13.5705152926        9.8639999007        5.2559641714
  H        14.5200259075       11.3906139764        5.5580707043
  H        10.0428057486       10.3449049578       10.6352826949
      57
 i =      233, time =      116.500, E =      -288.0002937773
  C        17.3717452817       10.3849582043        6.5038015513
  C        16.4007417958        9.8405746919        7.2955736604
  C        16.7692459077        9.3766872440        8.5930134640
  C        18.1452143155        9.4532109333        8.9639539195
  C        19.1265397558       10.0248430569        8.1470698882
  C        18.7156494691       10.5027315742        6.9381251701
  C        15.7942108317        9.0379928953        9.6130682275
  C        14.3845630939        9.1980717768        9.3091519680
  C        14.0112566145        9.8922185225        8.0164495843
  C        14.9769258934        9.5770358015        6.8259870975
  C        13.4652526110        8.7772421523       10.2634351222
  C        11.9774769686        8.8687657372       10.0029716776
  C        11.6493038051        9.9616015211        8.9383361287
  C        12.5120588086        9.7607527125        7.6904940886
  C        11.3141231681        7.5037195512        9.6067704680
  C        10.2137190323        7.4891402199        8.7470386285
  C         9.5914104378        8.5994731127        8.2605800061
  C        10.1592708664       10.0033072622        8.5857408254
  N         9.4439883626       10.5312785970        9.8307270377
  C         9.2562133050       12.0033623957        9.7866010741
  O        11.2508105128        9.2602560093       11.2195172654
  O        11.7291730941        6.4536551166       10.1345283920
  C         9.5542841996        6.1950286375        8.5563117118
  O         9.9853150267        5.1384789319        9.2135139549
  O         8.4852857557        8.6783640892        7.6822906376
  O        13.8402531979        8.3119778341       11.4373462686
  O        14.8859838123        8.1161803644        6.5978925269
  O        16.1178398738        8.6437420017       10.8224218505
  O        18.5764373168        8.9028809943       10.1098929036
  N         8.6191366660        6.0156968509        7.6251281160
  C         8.1550250791        9.8635726614       10.3435503235
  H        17.2147295703       10.7631716261        5.4706224101
  H        19.4685816207       10.9401692145        6.2206823304
  H         9.9305394617       10.6950802668        7.8289352589
  H        15.2579360320        7.9013484072        5.7611023630
  H        14.2553552077       10.9380653546        8.1541563813
  H        12.1910290999       10.5206481846        6.9026278269
  H        12.3539980976        8.7859835847        7.1930682864
  H        17.8259411863        8.6065586367       10.5852274043
  H        14.8726792676        8.3777837880       11.4289085328
  H         8.1661915735       10.2639840572       11.3514548429
  H         7.3495707879       10.2922158584        9.7272041254
  H         8.1668745372        8.7901954485       10.3085258356
  H        10.2179743156       12.5100143098        9.6699305828
  H         8.5837593385       12.3547392845        9.0106018971
  H         8.7847896374       12.3657040932       10.6958617641
  H         8.0669859489        5.1270986979        7.7283973723
  H         8.1353565577        6.9096417178        7.3210833803
  H        11.9088159531        9.4030581097       11.9539053346
  H        11.9665522264       10.8882745053        9.4388495219
  C        14.5451567619       10.2541470055        5.5356448599
  H        20.1711922668       10.0503905375        8.4896404688
  H        10.8393024539        5.3920157189        9.8240174342
  H        15.2526192151        9.9367446963        4.7400374905
  H        13.5523456455        9.8504302417        5.2443148835
  H        14.5129433176       11.3988438070        5.5607875540
  H        10.0461397329       10.3364705223       10.6358816046
      57
 i =      234, time =      117.000, E =      -288.0008930923
  C        17.3742447353       10.3867047011        6.5030915231
  C        16.3995565221        9.8435538404        7.2971597185
  C        16.7682226485        9.3784112825        8.5944964424
  C        18.1450981518        9.4542850486        8.9665042575
  C        19.1264207323       10.0228202903        8.1451141097
  C        18.7158774657       10.5007625003        6.9341729893
  C        15.7965160411        9.0362665476        9.6135854667
  C        14.3861660343        9.1997306484        9.3098984787
  C        14.0135047882        9.8905839401        8.0159239082
  C        14.9790708063        9.5778319439        6.8260536893
  C        13.4601301677        8.7755831642       10.2635332151
  C        11.9754187187        8.8677353653       10.0035330169
  C        11.6487442422        9.9577041201        8.9375374921
  C        12.5104449786        9.7601734685        7.6871153723
  C        11.3149019715        7.5029445549        9.6047765182
  C        10.2163316119        7.4899035418        8.7452071952
  C         9.5943929767        8.6019887271        8.2602862899
  C        10.1592157547       10.0034804772        8.5849416902
  N         9.4479128894       10.5292096453        9.8292619142
  C         9.2571830111       12.0017686696        9.7898832085
  O        11.2505259326        9.2606561654       11.2160366604
  O        11.7294336256        6.4535863130       10.1328545041
  C         9.5545354342        6.1939517707        8.5562371333
  O         9.9841944103        5.1384851919        9.2144353800
  O         8.4825355825        8.6781840490        7.6830902325
  O        13.8404295335        8.3135556533       11.4407946966
  O        14.8846975771        8.1187416752        6.5988359738
  O        16.1175744557        8.6457680833       10.8211826354
  O        18.5766131878        8.9044931940       10.1084682821
  N         8.6209769006        6.0146871579        7.6293165987
  C         8.1545191477        9.8636445744       10.3418105183
  H        17.2005390916       10.7564872218        5.4697648201
  H        19.4744609925       10.9278912387        6.2128450796
  H         9.9284327937       10.6904378077        7.8223178533
  H        15.2530723585        7.8978945805        5.7584329967
  H        14.2571761319       10.9481573569        8.1501857213
  H        12.1967989881       10.5318966846        6.9041764047
  H        12.3564012598        8.7747499326        7.1933588159
  H        17.8161303883        8.6029366615       10.5955310777
  H        14.8687812889        8.3778722386       11.4309879296
  H         8.1571440621       10.2608813993       11.3492362391
  H         7.3472724249       10.3085601768        9.7286787534
  H         8.1710385955        8.7966479362       10.3037802302
  H        10.2243879345       12.5109265526        9.6824394379
  H         8.5984440314       12.3575191105        9.0131936743
  H         8.7976844215       12.3638566817       10.6982328376
  H         8.0521433323        5.1211303387        7.7209559621
  H         8.1448971623        6.9208054614        7.3187066136
  H        11.9037975133        9.4007316403       11.9472498067
  H        11.9605259272       10.8878815936        9.4337084827
  C        14.5427435040       10.2548479382        5.5355661146
  H        20.1685902683       10.0355260548        8.4928304745
  H        10.8394972989        5.4006267027        9.8237465513
  H        15.2522567535        9.9344596322        4.7276689633
  H        13.5351082092        9.8376619634        5.2328653228
  H        14.5060160105       11.4036792647        5.5636426741
  H        10.0520582549       10.3273617006       10.6368966504
      57
 i =      235, time =      117.500, E =      -288.0017990688
  C        17.3768584283       10.3885927859        6.5020934579
  C        16.3982922412        9.8464780752        7.2987808116
  C        16.7673044544        9.3802285299        8.5960758561
  C        18.1449823049        9.4552264420        8.9691090552
  C        19.1263613809       10.0207857517        8.1432522300
  C        18.7162677391       10.4989169426        6.9299312407
  C        15.7986978622        9.0345096088        9.6142123065
  C        14.3877081071        9.2013230485        9.3106531928
  C        14.0157383321        9.8889984393        8.0153200167
  C        14.9811079625        9.5783720269        6.8261663945
  C        13.4551928599        8.7740329560       10.2633881982
  C        11.9732059262        8.8667167414       10.0040276431
  C        11.6483498985        9.9537757030        8.9367368283
  C        12.5088516998        9.7596827216        7.6834988942
  C        11.3159050693        7.5022705117        9.6029415947
  C        10.2187952951        7.4902106240        8.7433580561
  C         9.5970734378        8.6051504059        8.2598606371
  C        10.1593631413       10.0033301496        8.5845625722
  N         9.4515664388       10.5271508691        9.8278412053
  C         9.2582519166       12.0003145169        9.7931724942
  O        11.2503375929        9.2611041120       11.2127133214
  O        11.7298456362        6.4534736381       10.1313062547
  C         9.5550978978        6.1927344413        8.5561993802
  O         9.9829915941        5.1384742593        9.2153604976
  O         8.4797616458        8.6779329929        7.6838049573
  O        13.8403352577        8.3151293200       11.4443035576
  O        14.8832652961        8.1213938075        6.6000059527
  O        16.1173944108        8.6477884433       10.8197791819
  O        18.5770750464        8.9062047001       10.1069444266
  N         8.6224641755        6.0136207279        7.6335085650
  C         8.1540206629        9.8641358591       10.3398697248
  H        17.1857271900       10.7490481146        5.4707860509
  H        19.4781755966       10.9147456371        6.2071294677
  H         9.9257052948       10.6875615182        7.8124767761
  H        15.2499033939        7.8940435637        5.7526864925
  H        14.2584306688       10.9593582442        8.1469581478
  H        12.2036255534       10.5412033157        6.9078863315
  H        12.3585286780        8.7643071678        7.1945572229
  H        17.8025711431        8.5978238050       10.6086420012
  H        14.8667334287        8.3780982159       11.4328627847
  H         8.1466017496       10.2572063878       11.3482563435
  H         7.3450553441       10.3235323287        9.7311119641
  H         8.1756690579        8.8012877390       10.2989365203
  H        10.2307633080       12.5113870208        9.6947914588
  H         8.6123544203       12.3593972309        9.0138957948
  H         8.8104019829       12.3617438705       10.7023038137
  H         8.0395839279        5.1182820036        7.7127370248
  H         8.1557732369        6.9297627295        7.3171068576
  H        11.8980909304        9.3975071478       11.9396651616
  H        11.9543650434       10.8880096551        9.4281257283
  C        14.5402870382       10.2556783276        5.5353116971
  H        20.1649936254       10.0208093524        8.4956514361
  H        10.8385429309        5.4110577772        9.8216040689
  H        15.2508266469        9.9332737470        4.7163447151
  H        13.5201691657        9.8263376384        5.2221683098
  H        14.4992932475       11.4048188770        5.5665347383
  H        10.0602705756       10.3177689107       10.6380440346
      57
 i =      236, time =      118.000, E =      -288.0027805842
  C        17.3795441786       10.3906116969        6.5008232498
  C        16.3969790731        9.8493753402        7.3004406849
  C        16.7664910878        9.3821536475        8.5977563733
  C        18.1448568553        9.4560539785        8.9717559935
  C        19.1263372365       10.0187198496        8.1414669385
  C        18.7168480011       10.4971684478        6.9253906599
  C        15.8007478371        9.0327296800        9.6149278195
  C        14.3891679396        9.2028466205        9.3114368055
  C        14.0179683485        9.8875230778        8.0146430867
  C        14.9830336922        9.5786651426        6.8263116647
  C        13.4504657894        8.7725894757       10.2630023276
  C        11.9708303265        8.8656981779       10.0044433514
  C        11.6481166579        9.9498070296        8.9359113898
  C        12.5072903804        9.7592448101        7.6796330483
  C        11.3171338063        7.5017012733        9.6012497555
  C        10.2211144021        7.4900768857        8.7414674883
  C         9.5994352383        8.6089438800        8.2592876716
  C        10.1597013622       10.0028788759        8.5845546614
  N         9.4549727204       10.5250918231        9.8264953642
  C         9.2595133350       11.9989821250        9.7964953604
  O        11.2502092416        9.2615933966       11.2094980821
  O        11.7304126762        6.4533099332       10.1298742759
  C         9.5559761600        6.1913627482        8.5562096468
  O         9.9817094340        5.1384501843        9.2163030648
  O         8.4769731533        8.6776092010        7.6844537277
  O        13.8399556524        8.3167141272       11.4478814463
  O        14.8817044378        8.1241357894        6.6013561555
  O        16.1173141553        8.6498058810       10.8182239920
  O        18.5777165245        8.9079673343       10.1054071305
  N         8.6235573229        6.0124940384        7.6376937696
  C         8.1535120374        9.8650928080       10.3376978948
  H        17.1703957553       10.7409270784        5.4735564920
  H        19.4797779935       10.9007257385        6.2034426030
  H         9.9224911619       10.6861393440        7.7998096821
  H        15.2480292916        7.8900173627        5.7446758035
  H        14.2589669203       10.9708895866        8.1443795960
  H        12.2114441024       10.5484669940        6.9136892997
  H        12.3604057666        8.7550837523        7.1967010506
  H        17.7869480746        8.5920092093       10.6233470774
  H        14.8665001202        8.3784814176       11.4345418558
  H         8.1346941882       10.2529758188       11.3485412493
  H         7.3431551460       10.3369539987        9.7345868630
  H         8.1806596261        8.8038034226       10.2938960213
  H        10.2368876501       12.5112274479        9.7070242706
  H         8.6252913634       12.3605228321        9.0124994930
  H         8.8227218430       12.3594112544       10.7083543845
  H         8.0296806163        5.1190115593        7.7037962296
  H         8.1681280191        6.9362881305        7.3163825499
  H        11.8921310765        9.3934867313       11.9316805272
  H        11.9481133711       10.8886292296        9.4221181935
  C        14.5377230597       10.2565965390        5.5348225323
  H        20.1605652342       10.0062216226        8.4980660769
  H        10.8364999696        5.4231962081        9.8176578952
  H        15.2479933665        9.9333733507        4.7064640907
  H        13.5083732112        9.8168118025        5.2125390290
  H        14.4927207820       11.4022316203        5.5694148576
  H        10.0704861346       10.3077719778       10.6389812552
      57
 i =      237, time =      118.500, E =      -288.0036861357
  C        17.3822462479       10.3927372804        6.4993118271
  C        16.3956550025        9.8522585712        7.3021343114
  C        16.7657849066        9.3841917767        8.5995355157
  C        18.1447140052        9.4567810342        8.9744203549
  C        19.1263184157       10.0166149458        8.1397464254
  C        18.7176334254       10.4954936062        6.9205757553
  C        15.8026457400        9.0309455782        9.6157017052
  C        14.3905185304        9.2042914559        9.3122633335
  C        14.0201931103        9.8862232831        8.0139013372
  C        14.9848341577        9.5787187959        6.8264753657
  C        13.4459978686        8.7712573094       10.2623824733
  C        11.9682967634        8.8646739356       10.0047644507
  C        11.6480427291        9.9458112048        8.9350432764
  C        12.5057851817        9.7588235638        7.6755383530
  C        11.3185828726        7.5012431804        9.5996938256
  C        10.2232798933        7.4895215557        8.7395217888
  C         9.6014509538        8.6133310148        8.2585561224
  C        10.1602120497       10.0021670161        8.5848513826
  N         9.4581408095       10.5230325526        9.8252662964
  C         9.2610374387       11.9977657110        9.7998614688
  O        11.2501011580        9.2621154006       11.2063534510
  O        11.7311363476        6.4530896032       10.1285577137
  C         9.5571685546        6.1898304629        8.5562758275
  O         9.9803556534        5.1384165240        9.2172697522
  O         8.4741923440        8.6772131001        7.6850498227
  O        13.8392837870        8.3183175550       11.4515167617
  O        14.8800458934        8.1269464544        6.6028176763
  O        16.1173503624        8.6518112023       10.8165399266
  O        18.5784347744        8.9097255088       10.1039484725
  N         8.6242268654        6.0113182547        7.6418450288
  C         8.1529848599        9.8665381991       10.3352868818
  H        17.1547015620       10.7322743957        5.4778274442
  H        19.4794357735       10.8859636504        6.2015949864
  H         9.9190054437       10.6856955990        7.7849897518
  H        15.2469674125        7.8861370932        5.7355058455
  H        14.2586460294       10.9819568716        8.1423772830
  H        12.2201101391       10.5536593145        6.9213824921
  H        12.3620356694        8.7474696908        7.1997748413
  H        17.7708958282        8.5862804547       10.6383979832
  H        14.8679491308        8.3790351762       11.4360181058
  H         8.1216141115       10.2481971932       11.3500399747
  H         7.3417424820       10.3486171989        9.7391021024
  H         8.1858808777        8.8040819872       10.2885955241
  H        10.2425584271       12.5103061693        9.7191011645
  H         8.6370819153       12.3609968653        9.0089238372
  H         8.8344129269       12.3568809091       10.7165094088
  H         8.0226948549        5.1235256605        7.6942528805
  H         8.1819492295        6.9402401970        7.3165762101
  H        11.8864563814        9.3887977330       11.9239525145
  H        11.9418442120       10.8896932482        9.4157273457
  C        14.5350139490       10.2575528508        5.5340561885
  H        20.1555454746        9.9918182731        8.5000443733
  H        10.8334845740        5.4368485309        9.8120377608
  H        15.2435327510        9.9348999657        4.6983743161
  H        13.5003841538        9.8093954414        5.2042767525
  H        14.4862740753       11.3960809049        5.5722309948
  H        10.0823164660       10.2975144500       10.6393312512
      57
 i =      238, time =      119.000, E =      -288.0044472923
  C        17.3848885778       10.3949250777        6.4976122507
  C        16.3943692186        9.8551176042        7.3038429414
  C        16.7651914890        9.3863310716        8.6013967581
  C        18.1445487356        9.4574155178        8.9770566536
  C        19.1262708806       10.0144817053        8.1380888798
  C        18.7186203020       10.4938759240        6.9155624097
  C        15.8043567253        9.0291919918        9.6164924929
  C        14.3917251975        9.2056372656        9.3131371346
  C        14.0223911500        9.8851661461        8.0131089427
  C        14.9864824640        9.5785426651        6.8266422086
  C        13.4418696468        8.7700497137       10.2615453506
  C        11.9656332680        8.8636471293       10.0049725294
  C        11.6481261191        9.9418354030        8.9341224816
  C        12.5043761099        9.7583835977        7.6712828880
  C        11.3202323101        7.5009044567        9.5982774721
  C        10.2252661959        7.4885759286        8.7375238922
  C         9.6030821038        8.6182275866        8.2576630412
  C        10.1608681041       10.0012523613        8.5853695526
  N         9.4610582651       10.5209898341        9.8242056256
  C         9.2628601397       11.9966741013        9.8032535655
  O        11.2499733929        9.2626582037       11.2032648924
  O        11.7320116123        6.4528100823       10.1273656362
  C         9.5586581856        6.1881460919        8.5564011752
  O         9.9789481423        5.1383765282        9.2182573191
  O         8.4714622943        8.6767496919        7.6856005344
  O        13.8383269333        8.3199344988       11.4551667230
  O        14.8783354107        8.1297795197        6.6043045114
  O        16.1175193682        8.6537781758       10.8147671053
  O        18.5791379579        8.9114164906       10.1026614672
  N         8.6244602935        6.0101233575        7.6459083198
  C         8.1524421764        9.8684567658       10.3326612125
  H        17.1389042815       10.7233447541        5.4832051150
  H        19.4774673499       10.8707776352        6.2012743606
  H         9.9155324267       10.6856559137        7.7689630782
  H        15.2462205405        7.8827818141        5.7264358437
  H        14.2573657383       10.9917671023        8.1408997227
  H        12.2293622712       10.5568502627        6.9305763363
  H        12.3633985722        8.7418006471        7.2036821486
  H        17.7558834728        8.5813589818       10.6525925345
  H        14.8708281454        8.3797631286       11.4372690361
  H         8.1076739146       10.2428921524       11.3526003429
  H         7.3409134241       10.3582901334        9.7445386585
  H         8.1911586926        8.8022628793       10.2830299706
  H        10.2475872237       12.5085301369        9.7308806882
  H         8.6475790563       12.3608702571        9.0032843207
  H         8.8452209561       12.3541538429       10.7266584053
  H         8.0187432478        5.1317105550        7.6843177629
  H         8.1970143922        6.9415869907        7.3176565717
  H        11.8816670956        9.3836030356       11.9172211098
  H        11.9356782874       10.8911256365        9.4090438019
  C        14.5321566496       10.2584853538        5.5329935980
  H        20.1502628658        9.9777651226        8.5015613128
  H        10.8296906153        5.4516779217        9.8049768980
  H        15.2373750763        9.9379220843        4.6923572577
  H        13.4966659686        9.8043472152        5.1976690949
  H        14.4799719579       11.3868046215        5.5749225774
  H        10.0952437669       10.2872293573       10.6387322787
      57
 i =      239, time =      119.500, E =      -288.0049759663
  C        17.3874295798       10.3971540691        6.4957663739
  C        16.3931550403        9.8579755238        7.3055680113
  C        16.7647068326        9.3885836196        8.6033448324
  C        18.1443557664        9.4579738352        8.9796508214
  C        19.1261581311       10.0123071948        8.1364700786
  C        18.7198022146       10.4922741482        6.9103803278
  C        15.8058679537        9.0274836173        9.6172651640
  C        14.3927716609        9.2068813695        9.3140693573
  C        14.0245646895        9.8843933438        8.0122708563
  C        14.9879735159        9.5781480659        6.8267993884
  C        13.4381060183        8.7689631376       10.2605033867
  C        11.9628404580        8.8626096036       10.0050526346
  C        11.6483640438        9.9378817522        8.9331295243
  C        12.5030891024        9.7578827610        7.6668997392
  C        11.3220774362        7.5006866244        9.5969851659
  C        10.2270734465        7.4872692416        8.7354550689
  C         9.6043166149        8.6235938272        8.2565981339
  C        10.1616473729       10.0001875814        8.5860252021
  N         9.4637502884       10.5189570744        9.8233480639
  C         9.2650139759       11.9957074702        9.8066939151
  O        11.2497886406        9.2632181178       11.2001845120
  O        11.7330418098        6.4524671524       10.1262918467
  C         9.5604379730        6.1863017298        8.5565857588
  O         9.9774881524        5.1383323177        9.2192721251
  O         8.4687920189        8.6762203463        7.6861188485
  O        13.8370904876        8.3215786325       11.4588296840
  O        14.8765962028        8.1326219585        6.6057531658
  O        16.1178378220        8.6557034132       10.8129271671
  O        18.5797632571        8.9130072131       10.1016083015
  N         8.6242733207        6.0089349546        7.6498855579
  C         8.1518881321        9.8708270145       10.3298284556
  H        17.1230558940       10.7143131155        5.4892653469
  H        19.4743192595       10.8553685227        6.2020261898
  H         9.9123260354       10.6854278885        7.7525507707
  H        15.2453271007        7.8802654377        5.7185309953
  H        14.2550538492       10.9997753519        8.1398832200
  H        12.2390020913       10.5583009281        6.9408636771
  H        12.3644826182        8.7382081959        7.2083108331
  H        17.7428502810        8.5777559492       10.6651280930
  H        14.8748253974        8.3806726810       11.4382860686
  H         8.0930398221       10.2370037776       11.3560147072
  H         7.3406614859       10.3659450472        9.7507556132
  H         8.1963774854        8.7987128720       10.2771484763
  H        10.2519181078       12.5058377341        9.7423548798
  H         8.6568868523       12.3601459094        8.9958131468
  H         8.8550968944       12.3511582016       10.7386246521
  H         8.0176668094        5.1432402339        7.6740916544
  H         8.2131798521        6.9404678925        7.3195260763
  H        11.8782385353        9.3779868735       11.9120696903
  H        11.9296598958       10.8928461669        9.4020798295
  C        14.5291270294       10.2593387726        5.5316223084
  H        20.1450111179        9.9640535175        8.5026278078
  H        10.8253188748        5.4674848401        9.7966863998
  H        15.2295104002        9.9424735227        4.6884751038
  H        13.4973618305        9.8017422009        5.1928385835
  H        14.4737487551       11.3749728045        5.5774782433
  H        10.1088914476       10.2770275214       10.6368784146
      57
 i =      240, time =      120.000, E =      -288.0050919359
  C        17.3897921093       10.3993683462        6.4938486463
  C        16.3920633263        9.8608099972        7.3072846523
  C        16.7643335035        9.3909263837        8.6053539779
  C        18.1441340277        9.4584639706        8.9821482758
  C        19.1259456780       10.0101131999        8.1348900229
  C        18.7211424984       10.4906681334        6.9051487039
  C        15.8071434034        9.0258618686        9.6179723283
  C        14.3936282347        9.2080025335        9.3150535667
  C        14.0266796591        9.8839466039        8.0114045341
  C        14.9892800929        9.5775537260        6.8269325455
  C        13.4347858471        8.7680097425       10.2592879620
  C        11.9599651540        8.8615701278       10.0049888433
  C        11.6487497161        9.9340153287        8.9320611922
  C        12.5019727034        9.7572859843        7.6625022396
  C        11.3240826212        7.5005928911        9.5958205082
  C        10.2286747297        7.4856553788        8.7333304969
  C         9.6051266315        8.6292994086        8.2553689334
  C        10.1625164901        9.9990398295        8.5867266614
  N         9.4661995607       10.5169604441        9.8227365432
  C         9.2674779068       11.9948851387        9.8101510325
  O        11.2495216828        9.2637856925       11.1971220063
  O        11.7342139061        6.4520629405       10.1253467272
  C         9.5624682235        6.1843199889        8.5568227681
  O         9.9759993895        5.1382858468        9.2203033270
  O         8.4662303213        8.6756360951        7.6866084045
  O        13.8356038379        8.3232377423       11.4624459888
  O        14.8748731226        8.1354182554        6.6070899069
  O        16.1183160523        8.6575534339       10.8110721699
  O        18.5802573637        8.9144489794       10.1008535305
  N         8.6237062976        6.0078069961        7.6537249923
  C         8.1513425159        9.8735699302       10.3268505026
  H        17.1074354642       10.7055042194        5.4954394230
  H        19.4706059517       10.8402215596        6.2032775024
  H         9.9096755129       10.6844765714        7.7367954878
  H        15.2439293443        7.8788856393        5.7127841386
  H        14.2517108739       11.0054511154        8.1392915498
  H        12.2486488434       10.5583779938        6.9515809585
  H        12.3652490337        8.7367562718        7.2134251848
  H        17.7326322730        8.5758958374       10.6752287297
  H        14.8795184921        8.3817557083       11.4390434933
  H         8.0781139560       10.2305531473       11.3599639840
  H         7.3408986275       10.3715096659        9.7574439020
  H         8.2013384325        8.7940311306       10.2710081910
  H        10.2554989691       12.5022553419        9.7533311862
  H         8.6650620301       12.3587918045        8.9870024822
  H         8.8638997251       12.3478331766       10.7518989459
  H         8.0191126628        5.1573315197        7.6638265938
  H         8.2299721983        6.9371708032        7.3219877998
  H        11.8765577226        9.3720823611       11.9089980291
  H        11.9239241353       10.8947336389        9.3949544654
  C        14.5259584539       10.2600407935        5.5299672796
  H        20.1401653488        9.9508799965        8.5032445000
  H        10.8206738325        5.4838022961        9.7875452311
  H        15.2201675859        9.9484628478        4.6867190336
  H        13.5023766589        9.8015947489        5.1899113834
  H        14.4676257757       11.3615380084        5.5798661018
  H        10.1226911765       10.2671703789       10.6335717375
      57
 i =      241, time =      120.500, E =      -288.0045572272
  C        17.3919511635       10.4015557481        6.4918980831
  C        16.3911201624        9.8636517762        7.3090015590
  C        16.7640648439        9.3933797724        8.6074353515
  C        18.1438795826        9.4589044458        8.9845431699
  C        19.1255992830       10.0078804992        8.1333185273
  C        18.7226179214       10.4890053455        6.8998934533
  C        15.8081752431        9.0243354478        9.6185828457
  C        14.3942870869        9.2090033758        9.3160982934
  C        14.0287407158        9.8838420499        8.0105106932
  C        14.9904036254        9.5767708511        6.8270313864
  C        13.4319133759        8.7671806472       10.2579116866
  C        11.9570033428        8.8605186010       10.0047667907
  C        11.6492812897        9.9302271674        8.9308957244
  C        12.5010532414        9.7565493162        7.6581297388
  C        11.3262462396        7.5006210984        9.5947620256
  C        10.2300780118        7.4837650438        8.7311276351
  C         9.6055088263        8.6353123711        8.2539628966
  C        10.1634598932        9.9978496390        8.5874028003
  N         9.4684370696       10.5149889725        9.8223923101
  C         9.2702570838       11.9942105155        9.8136587414
  O        11.2491568591        9.2643655826       11.1940441613
  O        11.7355348038        6.4515936444       10.1245208928
  C         9.5647396184        6.1821893011        8.5571053353
  O         9.9744777266        5.1382372226        9.2213586448
  O         8.4637737761        8.6749986902        7.6870811155
  O        13.8338742643        8.3249308192       11.4660254954
  O        14.8731712989        8.1381706527        6.6082841599
  O        16.1189691239        8.6593314191       10.8092188958
  O        18.5805942358        8.9157306867       10.1004306961
  N         8.6228155593        6.0067809822        7.6574587521
  C         8.1508208971        9.8766384284       10.3237425586
  H        17.0920068224       10.6970663160        5.5012658105
  H        19.4669646198       10.8255551820        6.2043977673
  H         9.9077796237       10.6823570887        7.7223338801
  H        15.2417609820        7.8788215616        5.7097933120
  H        14.2473234927       11.0085529582        8.1390835450
  H        12.2580850312       10.5575778848        6.9621916210
  H        12.3656688951        8.7373262699        7.2188326129
  H        17.7255933741        8.5760171287       10.6825390447
  H        14.8845488494        8.3830222611       11.4395344212
  H         8.0630250692       10.2234421974       11.3641607900
  H         7.3414553655       10.3751200042        9.7643534929
  H         8.2059416227        8.7888490764       10.2645668461
  H        10.2584271421       12.4977992048        9.7638296999
  H         8.6724012126       12.3567268001        8.9773017086
  H         8.8717183062       12.3440370505       10.7660979027
  H         8.0225040396        5.1731562279        7.6535590246
  H         8.2471606015        6.9320827528        7.3248157048
  H        11.8767470201        9.3658655023       11.9081749459
  H        11.9184904251       10.8966909393        9.3876529875
  C        14.5226364178       10.2605334791        5.5280419372
  H        20.1359751217        9.9381746540        8.5034279794
  H        10.8160004040        5.5004515019        9.7777991780
  H        15.2095339352        9.9558404334        4.6868846366
  H        13.5114218175        9.8037765780        5.1888570521
  H        14.4614968931       11.3473863688        5.5821236971
  H        10.1363691013       10.2577138980       10.6286647582
      57
 i =      242, time =      121.000, E =      -288.0031425512
  C        17.3938690243       10.4036914456        6.4899630529
  C        16.3903569484        9.8665108276        7.3107164341
  C        16.7638970287        9.3959488414        8.6095858017
  C        18.1435905537        9.4593105138        8.9868117369
  C        19.1250907828       10.0056047837        8.1317379399
  C        18.7241903144       10.4872443823        6.8946779398
  C        15.8089467012        9.0229234502        9.6190640911
  C        14.3947363978        9.2098790321        9.3172025472
  C        14.0307354614        9.8840876663        8.0095951676
  C        14.9913370231        9.5758149360        6.8270859431
  C        13.4295119992        8.7664732474       10.2563962341
  C        11.9539732304        8.8594528222       10.0043729096
  C        11.6499544494        9.9265354091        8.9296188820
  C        12.5003658141        9.7556361560        7.6538583318
  C        11.3285514294        7.5007684090        9.5937956314
  C        10.2312813515        7.4816414387        8.7288404454
  C         9.6054556353        8.6415582397        8.2523760380
  C        10.1644596384        9.9966576468        8.5879881001
  N         9.4704737327       10.5130470202        9.8223347523
  C         9.2733291137       11.9936923540        9.8172270994
  O        11.2486953864        9.2649619288       11.1909559245
  O        11.7370037772        6.4510587295       10.1238118239
  C         9.5672252297        6.1799126285        8.5574217641
  O         9.9729297620        5.1381857600        9.2224385824
  O         8.4614349745        8.6743152176        7.6875439279
  O        13.8319190547        8.3266657331       11.4695535971
  O        14.8715006926        8.1408668730        6.6093130534
  O        16.1198068114        8.6610283995       10.8073962034
  O        18.5807563906        8.9168373058       10.1003695332
  N         8.6216801973        6.0059156284        7.6611012499
  C         8.1503479435        9.8799586054       10.3205453354
  H        17.0768349508       10.6891911260        5.5062725229
  H        19.4640958820       10.8116940355        6.2047181077
  H         9.9068176620       10.6787440339        7.7097898567
  H        15.2386793538        7.8801812026        5.7099291537
  H        14.2419302018       11.0089410468        8.1392361092
  H        12.2670196370       10.5564702738        6.9720463830
  H        12.3656981185        8.7396938796        7.2242629507
  H        17.7220099833        8.5782730329       10.6867840090
  H        14.8895382852        8.3844766862       11.4397481362
  H         8.0480087162       10.2156194405       11.3682773215
  H         7.3420932065       10.3769328633        9.7711390792
  H         8.2100558458        8.7838634719       10.2578331005
  H        10.2608397843       12.4925498774        9.7737929267
  H         8.6791783232       12.3538613441        8.9672806016
  H         8.8786076832       12.3396420107       10.7806846541
  H         8.0270521159        5.1895314479        7.6433629117
  H         8.2643448623        6.9257368571        7.3277049573
  H        11.8787111014        9.3593036234       11.9095197820
  H        11.9134173406       10.8986034653        9.3802101579
  C        14.5191792278       10.2607566921        5.5258863357
  H        20.1326746254        9.9259547244        8.5031784562
  H        10.8115893475        5.5171331926        9.7677732987
  H        15.1979702990        9.9644718446        4.6886547912
  H        13.5239483561        9.8080547568        5.1895928335
  H        14.4552902368       11.3336113510        5.5842942336
  H        10.1495949850       10.2487684808       10.6221224332
      57
 i =      243, time =      121.500, E =      -288.0008390265
  C        17.3955006803       10.4057416479        6.4880960876
  C        16.3898059710        9.8693784008        7.3124174218
  C        16.7638269993        9.3986232769        8.6117880148
  C        18.1432674480        9.4596952157        8.9889167110
  C        19.1244026440       10.0032951460        8.1301428062
  C        18.7258108956       10.4853578024        6.8895929622
  C        15.8094380869        9.0216516527        9.6193860826
  C        14.3949647991        9.2106203451        9.3183555669
  C        14.0326373519        9.8846763828        8.0086685604
  C        14.9920692680        9.5747085905        6.8270875280
  C        13.4276127764        8.7658882517       10.2547737397
  C        11.9509142549        8.8583779351       10.0037977647
  C        11.6507599617        9.9229798457        8.9282248335
  C        12.4999478994        9.7545236074        7.6497916229
  C        11.3309651341        7.5010288455        9.5929115867
  C        10.2322782070        7.4793430186        8.7264792522
  C         9.6049639911        8.6479207711        8.2506152678
  C        10.1654951983        9.9955034534        8.5884256469
  N         9.4723059760       10.5111521865        9.8225755666
  C         9.2766450013       11.9933386822        9.8208442458
  O        11.2481560644        9.2655777574       11.1878965467
  O        11.7386106793        6.4504617304       10.1232209924
  C         9.5698783454        6.1775084354        8.5577555938
  O         9.9713727215        5.1381299729        9.2235374612
  O         8.4592382634        8.6735979449        7.6879993446
  O        13.8297671127        8.3284399672       11.4729951400
  O        14.8698741049        8.1434835729        6.6101658209
  O        16.1208301988        8.6626267768       10.8056412572
  O        18.5807359151        8.9177531670       10.1006902926
  N         8.6204026686        6.0052802655        7.6646538807
  C         8.1499547432        9.8834322381       10.3173218924
  H        17.0620799728       10.6820860744        5.5100358055
  H        19.4626847644       10.7990110493        6.2036043977
  H         9.9069278786       10.6734618960        7.6997196864
  H        15.2346804115        7.8829704472        5.7132671805
  H        14.2356353555       11.0066325285        8.1397370698
  H        12.2751204848       10.5556583254        6.9804460491
  H        12.3652860043        8.7434980135        7.2293755544
  H        17.7220462721        8.5827065483       10.6878091649
  H        14.8941097769        8.3861152464       11.4396779818
  H         8.0333907941       10.2070960762       11.3719685369
  H         7.3425176469       10.3771544114        9.7773805627
  H         8.2135348499        8.7797719804       10.2508626941
  H        10.2629206852       12.4866600435        9.7831078217
  H         8.6856342108       12.3501283020        8.9575891112
  H         8.8845985977       12.3345569347       10.7950097274
  H         8.0317676698        5.2049647379        7.6333294398
  H         8.2809877225        6.9188266846        7.3302792702
  H        11.8821179664        9.3523664025       11.9126743777
  H        11.9087926719       10.9003457979        9.3727088151
  C        14.5156400756       10.2606605474        5.5235708894
  H        20.1304440593        9.9143084045        8.5024812956
  H        10.8077586735        5.5334434121        9.7578609342
  H        15.1860181051        9.9741230463        4.6915696132
  H        13.5390601375        9.8140372142        5.1919382556
  H        14.4489678135       11.3214267679        5.5864287798
  H        10.1620027895       10.2404812820       10.6140472363
      57
 i =      244, time =      122.000, E =      -287.9979649793
  C        17.3968086406       10.4076798997        6.4863364776
  C        16.3894928354        9.8722463579        7.3140948119
  C        16.7638507587        9.4013941584        8.6140246780
  C        18.1429113965        9.4600720526        8.9908244999
  C        19.1235275039       10.0009584304        8.1285300568
  C        18.7274377263       10.4833244038        6.8847129964
  C        15.8096348471        9.0205411767        9.6195276938
  C        14.3949661578        9.2112209139        9.3195441072
  C        14.0344202394        9.8855848887        8.0077398776
  C        14.9925935077        9.5734761262        6.8270297792
  C        13.4262336847        8.7654241021       10.2530766104
  C        11.9478663063        8.8572991712       10.0030351114
  C        11.6516872074        9.9195947981        8.9267084478
  C        12.4998304606        9.7532029897        7.6460234646
  C        11.3334530847        7.5013934755        9.5920975513
  C        10.2330675632        7.4769293045        8.7240558442
  C         9.6040387501        8.6542855375        8.2486891353
  C        10.1665501839        9.9944167636        8.5886734360
  N         9.4739310069       10.5093216246        9.8231160363
  C         9.2801527650       11.9931500048        9.8245002608
  O        11.2475692410        9.2662175642       11.1849145601
  O        11.7403451137        6.4498069490       10.1227479877
  C         9.5726491300        6.1749961215        8.5580884776
  O         9.9698244975        5.1380672300        9.2246512867
  O         8.4572021370        8.6728598443        7.6884485048
  O        13.8274458502        8.3302521073       11.4763204881
  O        14.8682954020        8.1460055102        6.6108524601
  O        16.1220355874        8.6641128955       10.8039841821
  O        18.5805359852        8.9184706377       10.1014005912
  N         8.6190922532        6.0049394284        7.6681288377
  C         8.1496724674        9.8869642311       10.3141324756
  H        17.0479039071       10.6759038987        5.5122652516
  H        19.4632801458       10.7877857058        6.2005535323
  H         9.9081901025       10.6664752955        7.6924967748
  H        15.2298851414        7.8870883278        5.7195577345
  H        14.2285764570       11.0018275917        8.1405841883
  H        12.2821048662       10.5556932392        6.9867852121
  H        12.3643810797        8.7482621958        7.2338108166
  H        17.7257182368        8.5892552072       10.6856280576
  H        14.8979438303        8.3879344395       11.4393267561
  H         8.0194714963       10.1979056017       11.3749268092
  H         7.3424119877       10.3760459412        9.7826589387
  H         8.2162563756        8.7771740913       10.2437100764
  H        10.2649059063       12.4803158273        9.7916830779
  H         8.6919972818       12.3454862655        8.9488405489
  H         8.8897379995       12.3287171736       10.8084565317
  H         8.0355956101        5.2179167122        7.6234909320
  H         8.2965692042        6.9121285596        7.3321348403
  H        11.8864606129        9.3450014076       11.9170640045
  H        11.9046953578       10.9018027892        9.3652303161
  C        14.5120860423       10.2602196615        5.5211822466
  H        20.1293630424        9.9033103948        8.5013043352
  H        10.8048029946        5.5489973418        9.7484379533
  H        15.1743029604        9.9845219810        4.6950478737
  H        13.5555682555        9.8211810991        5.1956005669
  H        14.4424913698       11.3119363880        5.5885947637
  H        10.1732938445       10.2329685024       10.6046390728
      57
 i =      245, time =      122.500, E =      -287.9951059140
  C        17.3977595312       10.4094833899        6.4847116173
  C        16.3894366123        9.8751007384        7.3157371340
  C        16.7639635182        9.4042479043        8.6162736346
  C        18.1425250992        9.4604534577        8.9925018732
  C        19.1224707100        9.9986042014        8.1269029962
  C        18.7290394007       10.4811366423        6.8800999790
  C        15.8095275190        9.0196105449        9.6194774613
  C        14.3947393662        9.2116756976        9.3207500294
  C        14.0360546772        9.8867722474        8.0068183124
  C        14.9929057610        9.5721457111        6.8269089146
  C        13.4253830162        8.7650783062       10.2513405334
  C        11.9448756521        8.8562243074       10.0020838245
  C        11.6527223337        9.9164158113        8.9250687038
  C        12.5000362227        9.7516874135        7.6426388901
  C        11.3359751199        7.5018497908        9.5913406682
  C        10.2336519347        7.4744644242        8.7215886959
  C         9.6026944587        8.6605286269        8.2466121949
  C        10.1676101752        9.9934194695        8.5887046548
  N         9.4753428259       10.5075759447        9.8239464099
  C         9.2837944053       11.9931189156        9.8281788921
  O        11.2469728046        9.2668845005       11.1820684083
  O        11.7421928441        6.4491007544       10.1223919305
  C         9.5754805533        6.1724012951        8.5584008733
  O         9.9683072465        5.1379940776        9.2257757106
  O         8.4553432060        8.6721158573        7.6888899849
  O        13.8249853465        8.3320977251       11.4794977016
  O        14.8667632820        8.1484198700        6.6114016385
  O        16.1234119261        8.6654737232       10.8024526423
  O        18.5801711145        8.9189884920       10.1024935700
  N         8.6178521023        6.0049418579        7.6715375276
  C         8.1495296802        9.8904610105       10.3110374311
  H        17.0345140477       10.6707506736        5.5128260408
  H        19.4662048049       10.7781984488        6.1952813418
  H         9.9106230434       10.6579003562        7.6883218456
  H        15.2245453696        7.8923217086        5.7282218171
  H        14.2209341534       10.9949146722        8.1417844639
  H        12.2877469419       10.5569860440        6.9906089618
  H        12.3629363641        8.7534193589        7.2371993764
  H        17.7328845585        8.5977408030       10.6804263014
  H        14.9007819187        8.3899263650       11.4387089693
  H         8.0065457728       10.1881286436       11.3768974759
  H         7.3414763942       10.3738969308        9.7865773287
  H         8.2181217264        8.7765305444       10.2364398166
  H        10.2670582240       12.4737376230        9.7994327612
  H         8.6984450604       12.3399412874        8.9415878386
  H         8.8940655299       12.3221084017       10.8204550890
  H         8.0375816702        5.2270070502        7.6138519113
  H         8.3105891000        6.9064441680        7.3328714214
  H        11.8911357484        9.3371689544       11.9219890954
  H        11.9012043889       10.9028737925        9.3578711847
  C        14.5086063074       10.2594440701        5.5188252893
  H        20.1294080850        9.8930491372        8.4995996030
  H        10.8029817886        5.5634023650        9.7398643941
  H        15.1635196423        9.9953553754        4.6984211831
  H        13.5719800513        9.8287896688        5.2001721284
  H        14.4358463068       11.3060053770        5.5908589857
  H        10.1832183508       10.2263306656       10.5942018717
      57
 i =      246, time =      123.000, E =      -287.9928328344
  C        17.3983337117       10.4111512624        6.4832199234
  C        16.3896489317        9.8779507770        7.3173476306
  C        16.7641608861        9.4071952667        8.6185309990
  C        18.1421090122        9.4608541699        8.9939337222
  C        19.1212391053        9.9962207915        8.1252545571
  C        18.7306161127       10.4787798753        6.8757518307
  C        15.8091110769        9.0188660141        9.6192335134
  C        14.3942859227        9.2119856051        9.3219629145
  C        14.0375249042        9.8881928561        8.0059036708
  C        14.9930080802        9.5707355762        6.8267226321
  C        13.4250509389        8.7648441993       10.2495861203
  C        11.9419637741        8.8551526003       10.0009381942
  C        11.6538589761        9.9134466167        8.9232921810
  C        12.5005801311        9.7499987856        7.6396732756
  C        11.3385112777        7.5023867278        9.5906204587
  C        10.2340431559        7.4719906136        8.7190777456
  C         9.6009417452        8.6665824028        8.2443840836
  C        10.1686735014        9.9925153483        8.5885084695
  N         9.4765464864       10.5059212560        9.8250550972
  C         9.2875469116       11.9932298969        9.8318948040
  O        11.2464006779        9.2675860308       11.1793911508
  O        11.7441549206        6.4483442040       10.1221478715
  C         9.5783389017        6.1697293581        8.5586762276
  O         9.9668317639        5.1379055164        9.2269177765
  O         8.4536566092        8.6713744890        7.6893241228
  O        13.8223929086        8.3339879586       11.4825250494
  O        14.8652562329        8.1507405650        6.6118648574
  O        16.1249550974        8.6667111929       10.8010545395
  O        18.5796646834        8.9193176542       10.1039578198
  N         8.6167488202        6.0053081250        7.6749196957
  C         8.1495472942        9.8938710988       10.3080618731
  H        17.0220324460       10.6666337130        5.5117511747
  H        19.4715263368       10.7702185279        6.1877221788
  H         9.9142097904       10.6479119783        7.6871770459
  H        15.2189796863        7.8984068813        5.7384624252
  H        14.2128486036       10.9863890768        8.1433668441
  H        12.2919514352       10.5597464528        6.9917074381
  H        12.3608994882        8.7584121772        7.2392191624
  H        17.7432909198        8.6079529772       10.6725219619
  H        14.9024610018        8.3920978301       11.4378458994
  H         7.9947645276       10.1777955638       11.3777155005
  H         7.3394611566       10.3709724632        9.7888339902
  H         8.2190790107        8.7781277382       10.2290488764
  H        10.2696639755       12.4670985410        9.8063568688
  H         8.7051538343       12.3334973238        8.9362181135
  H         8.8976494092       12.3147057147       10.8306380430
  H         8.0370957214        5.2313724190        7.6043185599
  H         8.3227461608        6.9024451513        7.3321438484
  H        11.8955791239        9.3287775854       11.9267785759
  H        11.8983626862       10.9034895777        9.3506680569
  C        14.5052744081       10.2583772114        5.5165932792
  H        20.1304596125        9.8835232496        8.4972894732
  H        10.8024874969        5.5764132132        9.7323825756
  H        15.1542669913       10.0064034119        4.7010282229
  H        13.5867384115        9.8361255901        5.2051977815
  H        14.4289832319       11.3040701634        5.5932959789
  H        10.1916792891       10.2205840969       10.5830213597
      57
 i =      247, time =      123.500, E =      -287.9914854293
  C        17.3985100494       10.4126757512        6.4818576877
  C        16.3901353449        9.8807847144        7.3189184281
  C        16.7644372383        9.4102272270        8.6207765078
  C        18.1416675864        9.4612847907        8.9950974029
  C        19.1198556969        9.9938119506        8.1235916920
  C        18.7321756245       10.4762655577        6.8716739561
  C        15.8083863306        9.0183164225        9.6188038876
  C        14.3936127256        9.2121501068        9.3231616315
  C        14.0388035033        9.8897800000        8.0050005680
  C        14.9929031853        9.5692742772        6.8264718547
  C        13.4252242312        8.7647166901       10.2478454649
  C        11.9391732140        8.8540915002        9.9996023280
  C        11.6550825723        9.9107084675        8.9213782475
  C        12.5014660722        9.7481895487        7.6371618228
  C        11.3410233847        7.5029879638        9.5899207365
  C        10.2342525026        7.4695653332        8.7165422866
  C         9.5988071805        8.6723398123        8.2420215742
  C        10.1697347410        9.9917056570        8.5880892084
  N         9.4775358623       10.5043762322        9.8264172533
  C         9.2913692440       11.9934609994        9.8356365238
  O        11.2458880823        9.2683229400       11.1769301296
  O        11.7462193662        6.4475437844       10.1220128689
  C         9.5811717641        6.1670054611        8.5588972912
  O         9.9654209273        5.1377962899        9.2280784925
  O         8.4521452855        8.6706490037        7.6897460724
  O        13.8196910543        8.3359208651       11.4853820906
  O        14.8637575089        8.1529697052        6.6123047664
  O        16.1266474030        8.6678202098       10.7998014918
  O        18.5790566213        8.9194736255       10.1057593543
  N         8.6158176644        6.0060238605        7.6782837110
  C         8.1497378270        9.8971342523       10.3052408849
  H        17.0107021444       10.6635500290        5.5092138023
  H        19.4790068089       10.7637619694        6.1781138340
  H         9.9188640336       10.6368678107        7.6888969769
  H        15.2136362061        7.9049672597        5.7491826599
  H        14.2045308605       10.9769388947        8.1453642026
  H        12.2946686314       10.5639267454        6.9900753357
  H        12.3582399273        8.7626698430        7.2395637784
  H        17.7564161018        8.6195146544       10.6624631240
  H        14.9028656652        8.3944387321       11.4367754524
  H         7.9843333464       10.1670364687       11.3772820009
  H         7.3362186654       10.3675175583        9.7891861549
  H         8.2190944545        8.7820792329       10.2215759980
  H        10.2729742721       12.4606116504        9.8124199170
  H         8.7121908178       12.3262427445        8.9330497739
  H         8.9005128073       12.3065761939       10.8386724476
  H         8.0339523743        5.2307143501        7.5948879407
  H         8.3327471341        6.9006647790        7.3296922369
  H        11.8992579261        9.3198128793       11.9307923852
  H        11.8962321229       10.9035987392        9.3437118904
  C        14.5021958466       10.2571054346        5.5145957743
  H        20.1323195537        9.8748015082        8.4942984576
  H        10.8034670646        5.5877135892        9.7262425466
  H        15.1471536103       10.0173976484        4.7022336849
  H        13.5981045478        9.8423594401        5.2101479075
  H        14.4219263173       11.3061697785        5.5959401825
  H        10.1985760970       10.2157646377       10.5715105475
      57
 i =      248, time =      124.000, E =      -287.9910336017
  C        17.3982747554       10.4140635560        6.4806018271
  C        16.3908979730        9.8836077879        7.3204517240
  C        16.7647879873        9.4133539649        8.6230037985
  C        18.1412040067        9.4617566526        8.9959827514
  C        19.1183416543        9.9913655768        8.1219122887
  C        18.7337511478       10.4735981852        6.8678242799
  C        15.8073550006        9.0179634221        9.6182025733
  C        14.3927262058        9.2121714969        9.3243306610
  C        14.0398715271        9.8914666191        8.0041063395
  C        14.9925960423        9.5677821023        6.8261583175
  C        13.4258816738        8.7646891228       10.2461387895
  C        11.9365284217        8.8530422430        9.9980747720
  C        11.6563854652        9.9082002765        8.9193156913
  C        12.5026936416        9.7463150944        7.6350986124
  C        11.3434888423        7.5036391742        9.5892204247
  C        10.2342957815        7.4672277738        8.7139874317
  C         9.5963106536        8.6777357392        8.2395293516
  C        10.1707987045        9.9909769424        8.5874641424
  N         9.4783100387       10.5029498477        9.8280100663
  C         9.2952545842       11.9937863094        9.8394157624
  O        11.2454611830        9.2690983619       11.1747081610
  O        11.7483873528        6.4467013456       10.1219825353
  C         9.5839470431        6.1642391115        8.5590503530
  O         9.9640897905        5.1376597375        9.2292678753
  O         8.4507975676        8.6699473804        7.6901514609
  O        13.8168837070        8.3379063443       11.4880697348
  O        14.8622371752        8.1551267759        6.6127961298
  O        16.1284784542        8.6688049825       10.7986915468
  O        18.5784003098        8.9194821947       10.1078582097
  N         8.6150422493        6.0070459126        7.6816458447
  C         8.1501030186        9.9002289433       10.3025778249
  H        17.0007098300       10.6614398970        5.5054852198
  H        19.4882069628       10.7586056597        6.1668657178
  H         9.9244774568       10.6251729085        7.6931497108
  H        15.2089848575        7.9116213453        5.7592062929
  H        14.1961495916       10.9673066573        8.1478324546
  H        12.2959471985       10.5692604305        6.9859207354
  H        12.3549300096        8.7657351778        7.2379945220
  H        17.7715360428        8.6320044430       10.6509596869
  H        14.9019451201        8.3969491625       11.4355424531
  H         7.9753522559       10.1559426615       11.3755809484
  H         7.3317080957       10.3637001106        9.7875015693
  H         8.2181666532        8.7883408896       10.2140011826
  H        10.2772142405       12.4544290169        9.8176437637
  H         8.7195997631       12.3182658116        8.9322490514
  H         8.9026796905       12.2977809117       10.8444068839
  H         8.0284582790        5.2254225605        7.5855579289
  H         8.3404915284        6.9013557449        7.3253733455
  H        11.9017716539        9.3102293123       11.9335389135
  H        11.8948545968       10.9031783251        9.3370519353
  C        14.4994517101       10.2557335569        5.5129172544
  H        20.1347455736        9.8668934666        8.4905315254
  H        10.8060107425        5.5970982908        9.7215973667
  H        15.1426056448       10.0281893767        4.7015410626
  H        13.6045680441        9.8467666154        5.2145505575
  H        14.4146834996       11.3119228008        5.5988105035
  H        10.2039168541       10.2118499066       10.5600497679
      57
 i =      249, time =      124.500, E =      -287.9911694011
  C        17.3976206849       10.4153146944        6.4794314030
  C        16.3919289706        9.8864048598        7.3219387676
  C        16.7652055596        9.4165644546        8.6251910972
  C        18.1407262277        9.4622755104        8.9965778747
  C        19.1167325049        9.9888862251        8.1202257463
  C        18.7353745392       10.4708058030        6.8641731435
  C        15.8060298277        9.0178090211        9.6174539710
  C        14.3916412267        9.2120527906        9.3254446524
  C        14.0407025632        9.8931683600        8.0032233029
  C        14.9920954134        9.5662903975        6.8257878949
  C        13.4269918412        8.7647549806       10.2444971533
  C        11.9340719705        8.8520138858        9.9963662195
  C        11.6577508382        9.9059346277        8.9171083215
  C        12.5042465582        9.7444487613        7.6334708509
  C        11.3458681041        7.5043201808        9.5885030292
  C        10.2341901035        7.4650300095        8.7114372998
  C         9.5934937582        8.6826723343        8.2369314665
  C        10.1718661828        9.9903118488        8.5866689666
  N         9.4788607631       10.5016614186        9.8297956336
  C         9.2991817383       11.9941743510        9.8432178456
  O        11.2451421132        9.2699080152       11.1727539684
  O        11.7506457744        6.4458247169       10.1220529481
  C         9.5866166753        6.1614600136        8.5591229380
  O         9.9628636016        5.1374893556        9.2304891640
  O         8.4496075275        8.6692818724        7.6905309049
  O        13.8139925764        8.3399402411       11.4905705604
  O        14.8606756308        8.1572162147        6.6134107182
  O        16.1304235776        8.6696636183       10.7977260506
  O        18.5777735786        8.9193781307       10.1101825737
  N         8.6143717235        6.0083038640        7.6849829321
  C         8.1506299025        9.9031303720       10.3000805414
  H        16.9923174856       10.6602379457        5.5009296170
  H        19.4984597281       10.7545052134        6.1546194456
  H         9.9308598474       10.6134165525        7.6994170984
  H        15.2055281019        7.9179427638        5.7672874561
  H        14.1879319631       10.9583649998        8.1508194132
  H        12.2958867148       10.5752512912        6.9796497700
  H        12.3509892552        8.7672714477        7.2343622238
  H        17.7874845620        8.6447989834       10.6390413847
  H        14.8997022228        8.3996069718       11.4342139750
  H         7.9679492387       10.1447050405       11.3726870804
  H         7.3260558198       10.3596467607        9.7837667797
  H         8.2163265794        8.7966592917       10.2063427594
  H        10.2825139265       12.4487148947        9.8220277005
  H         8.7273069347       12.3097485176        8.9338636945
  H         8.9041360772       12.2884800538       10.8477719093
  H         8.0213765262        5.2164810342        7.5764698773
  H         8.3459488796        6.9044605603        7.3192219643
  H        11.9028278713        9.3000680623       11.9346561882
  H        11.8942784951       10.9022332166        9.3307864476
  C        14.4971218804       10.2543832853        5.5116296176
  H        20.1374519827        9.8598616502        8.4859243048
  H        10.8101369921        5.6043344163        9.7185804317
  H        15.1408934349       10.0386197882        4.6986532049
  H        13.6049747695        9.8487742467        5.2180120515
  H        14.4073365652       11.3205749195        5.6018743509
  H        10.2077262923       10.2088217803       10.5491244545
      57
 i =      250, time =      125.000, E =      -287.9914378196
  C        17.3965363967       10.4164532142        6.4783018077
  C        16.3932334833        9.8892089501        7.3233963474
  C        16.7656885276        9.4199038155        8.6273552213
  C        18.1402355400        9.4628532145        8.9968872270
  C        19.1150377812        9.9863355900        8.1185104402
  C        18.7371085521       10.4678700858        6.8606193149
  C        15.8044049149        9.0178507209        9.6165742023
  C        14.3903562571        9.2117959934        9.3264963662
  C        14.0412858135        9.8948302190        8.0023378211
  C        14.9914032826        9.5648051868        6.8253619036
  C        13.4285364195        8.7649088182       10.2429215695
  C        11.9318029718        8.8509977853        9.9944588416
  C        11.6591855692        9.9038806353        8.9147226064
  C        12.5061283385        9.7426266606        7.6322183791
  C        11.3481633196        7.5050215804        9.5877395142
  C        10.2339521713        7.4629819111        8.7088726283
  C         9.5903545608        8.6871437049        8.2342093559
  C        10.1729595585        9.9896726345        8.5857391114
  N         9.4791883690       10.5005076898        9.8317637839
  C         9.3032118348       11.9945981782        9.8470942172
  O        11.2449394066        9.2707599114       11.1710511088
  O        11.7530214936        6.4449066773       10.1222213933
  C         9.5891828535        6.1586504959        8.5591060852
  O         9.9617464358        5.1372748727        9.2317679947
  O         8.4485441585        8.6686525465        7.6908794573
  O        13.8109878732        8.3420533858       11.4929114537
  O        14.8590306580        8.1592751952        6.6142194465
  O        16.1324909830        8.6704096425       10.7968853581
  O        18.5772642998        8.9192033505       10.1126831353
  N         8.6137157777        6.0097439643        7.6883140057
  C         8.1513024664        9.9058824354       10.2976992664
  H        16.9856272893       10.6598459360        5.4958619967
  H        19.5091935968       10.7511186507        6.1418840350
  H         9.9378912471       10.6020752451        7.7071400274
  H        15.2036302774        7.9236743535        5.7725167325
  H        14.1799527219       10.9508298635        8.1544260965
  H        12.2946318911       10.5813792110        6.9716798977
  H        12.3464023506        8.7671612216        7.2285561824
  H        17.8030055103        8.6573904088       10.6277723199
  H        14.8961445888        8.4024300030       11.4328491841
  H         7.9620843455       10.1333375914       11.3687041590
  H         7.3194263802       10.3553488228        9.7780131671
  H         8.2135989801        8.8067631383       10.1984700051
  H        10.2890109354       12.4434947150        9.8256622107
  H         8.7353074227       12.3007611958        8.9378393509
  H         8.9048707021       12.2787081034       10.8488832711
  H         8.0136081949        5.2050731924        7.5676787916
  H         8.3493034497        6.9096634836        7.3113244690
  H        11.9022910152        9.2892107044       11.9339713562
  H        11.8945367589       10.9007756680        9.3249054561
  C        14.4952081505       10.2531412124        5.5107464082
  H        20.1401969876        9.8536398860        8.4803467755
  H        10.8158819397        5.6093623634        9.7172185036
  H        15.1420228182       10.0487808308        4.6934708826
  H        13.5988322052        9.8481416817        5.2203835005
  H        14.3998569857       11.3312987530        5.6051262861
  H        10.2101471665       10.2065855516       10.5390422998
      57
 i =      251, time =      125.500, E =      -287.9914842727
  C        17.3950343446       10.4174789993        6.4771923886
  C        16.3947890014        9.8919943529        7.3248096495
  C        16.7662249275        9.4233496657        8.6294682256
  C        18.1397448544        9.4634871755        8.9969110436
  C        19.1133013060        9.9837283153        8.1167769558
  C        18.7389779652       10.4648312811        6.8571355977
  C        15.8025083590        9.0180869917        9.6155988723
  C        14.3888959480        9.2114074507        9.3274542123
  C        14.0415965055        9.8963679966        8.0014547630
  C        14.9905350488        9.5633647524        6.8248913452
  C        13.4304659547        8.7651429253       10.2414465238
  C        11.9297695680        8.8500071863        9.9923728867
  C        11.6606677448        9.9020498025        8.9121731106
  C        12.5083022196        9.7409111143        7.6312981864
  C        11.3503283419        7.5057180876        9.5869163688
  C        10.2336021141        7.4611337741        8.7063286823
  C         9.5869564450        8.6910498827        8.2314005039
  C        10.1740811935        9.9890280653        8.5847393865
  N         9.4792824209       10.4995112354        9.8338640739
  C         9.3073379718       11.9950212619        9.8510166756
  O        11.2448596156        9.2716435331       11.1696113589
  O        11.7554945112        6.4439587461       10.1224832710
  C         9.5915970246        6.1558513379        8.5589938966
  O         9.9607675690        5.1370093566        9.2331041182
  O         8.4475960815        8.6680727644        7.6911822589
  O        13.8079001038        8.3442333033       11.4950675136
  O        14.8573021845        8.1612902780        6.6152564129
  O        16.1346476364        8.6710413313       10.7961658188
  O        18.5769896013        8.9190087493       10.1152469469
  N         8.6129849588        6.0112930951        7.6915753194
  C         8.1520824902        9.9084856753       10.2954229071
  H        16.9808794109       10.6601832311        5.4906909800
  H        19.5196146307       10.7481878004        6.1294359264
  H         9.9452811737       10.5919427686        7.7154921114
  H        15.2035674996        7.9285421752        5.7742121512
  H        14.1724380647       10.9455206582        8.1586796247
  H        12.2923636292       10.5869469685        6.9626295481
  H        12.3412779998        8.7654702677        7.2206623918
  H        17.8162048449        8.6689386601       10.6186428332
  H        14.8913618186        8.4053723933       11.4315515674
  H         7.9578249998       10.1221035078       11.3638747237
  H         7.3122257683       10.3508312349        9.7704588986
  H         8.2100746355        8.8180499638       10.1903965062
  H        10.2966319816       12.4388676361        9.8285646292
  H         8.7433729372       12.2915868885        8.9439491773
  H         8.9048236287       12.2687280315       10.8479195459
  H         8.0062806225        5.1926943408        7.5594729286
  H         8.3507309208        6.9163258272        7.3020447072
  H        11.9001472252        9.2777656276       11.9314668293
  H        11.8956642612       10.8988631834        9.3195278733
  C        14.4937124825       10.2520962308        5.5102659284
  H        20.1426994832        9.8482958305        8.4737917135
  H        10.8231355253        5.6120343564        9.7175393835
  H        15.1457789909       10.0586076324        4.6862249418
  H        13.5864454622        9.8449469273        5.2216648468
  H        14.3923804744       11.3429756282        5.6084790495
  H        10.2112942845       10.2050828897       10.5303327092
      57
 i =      252, time =      126.000, E =      -287.9913201165
  C        17.3931470746       10.4183914104        6.4760880015
  C        16.3965599274        9.8947273950        7.3261598125
  C        16.7667984922        9.4268677873        8.6314981675
  C        18.1392694811        9.4641683018        8.9966616934
  C        19.1115710343        9.9810889989        8.1150370243
  C        18.7409910730       10.4617376248        6.8537078271
  C        15.8003825691        9.0185119677        9.6145686067
  C        14.3872942071        9.2108976843        9.3282849147
  C        14.0416168300        9.8977095254        8.0005829955
  C        14.9895133011        9.5620114406        6.8243906489
  C        13.4327140403        8.7654476601       10.2401073680
  C        11.9280205134        8.8490579316        9.9901382585
  C        11.6621707979        9.9004519633        8.9094860459
  C        12.5107152058        9.7393494149        7.6306543813
  C        11.3523142766        7.5063812221        9.5860247167
  C        10.2331633115        7.4595325760        8.7038479750
  C         9.5833804621        8.6942971605        8.2285532804
  C        10.1752309486        9.9883446409        8.5837461367
  N         9.4791368369       10.4986938695        9.8360374701
  C         9.3115531308       11.9954057476        9.8549448742
  O        11.2448991387        9.2725443899       11.1684346878
  O        11.7580370629        6.4429957720       10.1228314746
  C         9.5938105860        6.1531113497        8.5587846716
  O         9.9599562928        5.1366867332        9.2344925308
  O         8.4467490538        8.6675564569        7.6914226476
  O        13.8047694103        8.3464594755       11.4970100329
  O        14.8555094677        8.1632333422        6.6165167011
  O        16.1368534385        8.6715584036       10.7955614772
  O        18.5770648588        8.9188461084       10.1177498273
  N         8.6120939237        6.0128878759        7.6946872745
  C         8.1529204920        9.9109486227       10.2932350204
  H        16.9782519854       10.6611603149        5.4858045208
  H        19.5289668917       10.7454811636        6.1180262818
  H         9.9526936343       10.5838519241        7.7235407133
  H        15.2053716109        7.9324255184        5.7722751745
  H        14.1655977908       10.9430607162        8.1635619133
  H        12.2892987740       10.5912719485        6.9531667391
  H        12.3357890591        8.7624967178        7.2109349581
  H        17.8251257693        8.6786228681       10.6131293444
  H        14.8855041152        8.4083701052       11.4304436795
  H         7.9551857217       10.1113034290       11.3585310707
  H         7.3049723969       10.3461029764        9.7614510945
  H         8.2058859444        8.8297458396       10.1821474740
  H        10.3051687851       12.4348935472        9.8307695626
  H         8.7511976695       12.2825635527        8.9517960416
  H         8.9039278261       12.2588605507       10.8452089729
  H         8.0004590130        5.1808057260        7.5521671815
  H         8.3504985428        6.9236049693        7.2919021340
  H        11.8965523644        9.2658893263       11.9273379750
  H        11.8976703625       10.8965832215        9.3147766078
  C        14.4925906266       10.2513058872        5.5101446182
  H        20.1447134908        9.8438865749        8.4663151788
  H        10.8317021949        5.6122950911        9.7194950223
  H        15.1516794276       10.0680541074        4.6774309168
  H        13.5689809848        9.8396381101        5.2220633885
  H        14.3850672418       11.3544534305        5.6118278404
  H        10.2113304802       10.2042300843       10.5235033117
      57
 i =      253, time =      126.500, E =      -287.9912989795
  C        17.3909084503       10.4191984332        6.4749701161
  C        16.3985164556        9.8973958588        7.3274384098
  C        16.7673946525        9.4304488838        8.6334313975
  C        18.1388212282        9.4648878847        8.9961621352
  C        19.1098784899        9.9784249512        8.1132844568
  C        18.7431564927       10.4586110375        6.8503036143
  C        15.7980616165        9.0191200477        9.6135154951
  C        14.3855769615        9.2102761821        9.3289638181
  C        14.0413383441        9.8988181919        7.9997272546
  C        14.9883567600        9.5607759045        6.8238715690
  C        13.4352219055        8.7658146084       10.2389248976
  C        11.9265843008        8.8481578061        9.9877708906
  C        11.6636799130        9.8990785037        8.9066715367
  C        12.5133248901        9.7379545138        7.6302169420
  C        11.3540920477        7.5069878712        9.5850509728
  C        10.2326566954        7.4582030098        8.7014528762
  C         9.5796875605        8.6968369289        8.2256970791
  C        10.1764159231        9.9875849069        8.5828276283
  N         9.4787506953       10.4980662736        9.8382421136
  C         9.3158910763       11.9957186379        9.8588678427
  O        11.2450448449        9.2734541555       11.1674969353
  O        11.7606403887        6.4420256552       10.1232603343
  C         9.5958005406        6.1504572536        8.5584794820
  O         9.9593314476        5.1362995141        9.2359370974
  O         8.4459776339        8.6671120619        7.6915853573
  O        13.8016120974        8.3487268307       11.4987283937
  O        14.8536730635        8.1650825315        6.6179672715
  O        16.1390854499        8.6719665171       10.7950587868
  O        18.5775749415        8.9187558273       10.1201036788
  N         8.6109648162        6.0144944706        7.6975946172
  C         8.1537694237        9.9133084917       10.2910948136
  H        16.9778120622       10.6626947955        5.4814838219
  H        19.5366967325       10.7427861915        6.1081973826
  H         9.9598552533       10.5785000647        7.7304405694
  H        15.2088289251        7.9354067617        5.7672086087
  H        14.1595394095       10.9437428933        8.1690449650
  H        12.2856426020       10.5938069668        6.9438525620
  H        12.3301089265        8.7586988575        7.1996832231
  H        17.8283115024        8.6859109123       10.6123002115
  H        14.8787149105        8.4113741399       11.4296493436
  H         7.9540986115       10.1011470959       11.3530152518
  H         7.2981631809       10.3411313495        9.7513405368
  H         8.2011564275        8.8410904609       10.1736786710
  H        10.3143800279       12.4315538907        9.8323515186
  H         8.7584996552       12.2739728168        8.9609157934
  H         8.9021085697       12.2493652730       10.8411812998
  H         7.9969550080        5.1705413679        7.5459861709
  H         8.3489255234        6.9306563155        7.2814066169
  H        11.8917854639        9.2536541308       11.9219390561
  H        11.9005550579       10.8940213555        9.3107207836
  C        14.4917541915       10.2507892059        5.5103063405
  H        20.1460737746        9.8404066449        8.4579651170
  H        10.8413920194        5.6101922956        9.7229790504
  H        15.1590989032       10.0771709743        4.6677281861
  H        13.5480592817        9.8328741371        5.2219270468
  H        14.3780160321       11.3647770010        5.6150965462
  H        10.2104473485       10.2039159808       10.5189259078
      57
 i =      254, time =      127.000, E =      -287.9917661160
  C        17.3883583371       10.4199093865        6.4738245554
  C        16.4006281725        9.8999929508        7.3286388766
  C        16.7679980055        9.4340896116        8.6352599828
  C        18.1384108271        9.4656344882        8.9954432651
  C        19.1082474177        9.9757409161        8.1115047237
  C        18.7454723399       10.4554631158        6.8468952063
  C        15.7955795366        9.0199064604        9.6124669833
  C        14.3837687034        9.2095525152        9.3294686512
  C        14.0407582499        9.8996866797        7.9988939984
  C        14.9870833791        9.5596852711        6.8233449749
  C        13.4379317843        8.7662357292       10.2379152663
  C        11.9254823035        8.8473126273        9.9852832008
  C        11.6651841794        9.8979155981        8.9037370697
  C        12.5160910350        9.7367182977        7.6299143307
  C        11.3556396126        7.5075157585        9.5839822783
  C        10.2321012369        7.4571593721        8.6991597875
  C         9.5759338655        8.6986393406        8.2228563539
  C        10.1776420812        9.9867173688        8.5820407749
  N         9.4781271928       10.4976344566        9.8404443941
  C         9.3203994668       11.9959302116        9.8627816274
  O        11.2452765844        9.2743664268       11.1667615887
  O        11.7633007615        6.4410546755       10.1237645826
  C         9.5975541622        6.1479091899        8.5580818393
  O         9.9589079734        5.1358400601        9.2374429197
  O         8.4452530258        8.6667459626        7.6916550249
  O        13.7984372659        8.3510340794       11.5002162742
  O        14.8518211816        8.1668128699        6.6195498534
  O        16.1413264122        8.6722724754       10.7946425571
  O        18.5785514590        8.9187596406       10.1222604919
  N         8.6095358074        6.0160980015        7.7002523698
  C         8.1545848465        9.9156088639       10.2889547218
  H        16.9795541603       10.6647194342        5.4779160404
  H        19.5424125902       10.7399370155        6.1003347513
  H         9.9665424239       10.5764440285        7.7354938532
  H        15.2135410637        7.9376991076        5.7599579225
  H        14.1543134508       10.9475380024        8.1750628254
  H        12.2815836330       10.5941388991        6.9351547537
  H        12.3244267137        8.7546250250        7.1872734397
  H        17.8251356295        8.6906113906       10.6165994130
  H        14.8711403534        8.4143362167       11.4292981944
  H         7.9544579096       10.0918114174       11.3476763824
  H         7.2922665315       10.3358855519        9.7404813295
  H         8.1960076792        8.8513432430       10.1649284338
  H        10.3239781517       12.4287927163        9.8334001705
  H         8.7649928611       12.2660802056        8.9707901713
  H         8.8992847631       12.2404859765       10.8363276505
  H         7.9963342690        5.1627182527        7.5410963129
  H         8.3463287294        6.9366999687        7.2710511012
  H        11.8862303419        9.2411016749       11.9157610131
  H        11.9043091058       10.8912631359        9.3074085696
  C        14.4911011087       10.2505427028        5.5106623766
  H        20.1466888234        9.8378254566        8.4488116261
  H        10.8520031246        5.6058430862        9.7278463938
  H        15.1673452037       10.0860259718        4.6578231580
  H        13.5254824115        9.8253925967        5.2216434069
  H        14.3713024640       11.3731777393        5.6182259083
  H        10.2088247074       10.2040258399       10.5168760608
      57
 i =      255, time =      127.500, E =      -287.9927896156
  C        17.3855463520       10.4205323315        6.4726449017
  C        16.4028603160        9.9025106968        7.3297533769
  C        16.7685909970        9.4377838328        8.6369770442
  C        18.1380485280        9.4663926802        8.9945437973
  C        19.1066973181        9.9730455123        8.1096794761
  C        18.7479210776       10.4523025015        6.8434689777
  C        15.7929745116        9.0208667836        9.6114465693
  C        14.3818958936        9.2087371892        9.3297785416
  C        14.0398793700        9.9003334823        7.9980938879
  C        14.9857124050        9.5587657169        6.8228218129
  C        13.4407825018        8.7667031125       10.2370919245
  C        11.9247330630        8.8465282301        9.9826890863
  C        11.6666733226        9.8969489051        8.9006943399
  C        12.5189711806        9.7356194708        7.6296789789
  C        11.3569377879        7.5079423333        9.5828089768
  C        10.2315143674        7.4564091041        8.6969857259
  C         9.5721782270        8.6996859550        8.2200561113
  C        10.1789096139        9.9857243876        8.5814243230
  N         9.4772754550       10.4974010923        9.8426154737
  C         9.3251241441       11.9960144047        9.8666794237
  O        11.2455686689        9.2752750893       11.1661848404
  O        11.7660137483        6.4400897252       10.1243384960
  C         9.5990623982        6.1454875322        8.5575982786
  O         9.9586986761        5.1353014593        9.2390120299
  O         8.4445454596        8.6664634782        7.6916161184
  O        13.7952538859        8.3533784077       11.5014673962
  O        14.8499892451        8.1683955063        6.6211901484
  O        16.1435595591        8.6724827689       10.7942983547
  O        18.5799593517        8.9188579222       10.1242155065
  N         8.6077659429        6.0176950172        7.7026224253
  C         8.1553258901        9.9178868767       10.2867694726
  H        16.9834050973       10.6671817972        5.4751976347
  H        19.5458730595       10.7368239199        6.0946844603
  H         9.9725891605       10.5780414498        7.7382385381
  H        15.2189982857        7.9395803355        5.7517199454
  H        14.1499328500       10.9541033998        8.1814969301
  H        12.2772946586       10.5919955465        6.9274537052
  H        12.3189488982        8.7508548010        7.1741233839
  H        17.8159979730        8.6928941907       10.6257174883
  H        14.8629441528        8.4172032754       11.4295244595
  H         7.9561335795       10.0834583510       11.3428564914
  H         7.2877003314       10.3303638076        9.7292262850
  H         8.1905637313        8.8598289178       10.1558481265
  H        10.3336359143       12.4265374264        9.8340127119
  H         8.7703920013       12.2591433336        8.9808670808
  H         8.8953828071       12.2324621525       10.8311707278
  H         7.9989231448        5.1578535125        7.5376106841
  H         8.3430014663        6.9410669941        7.2612949738
  H        11.8803573285        9.2282649680       11.9094079990
  H        11.9089076187       10.8883914337        9.3048751375
  C        14.4905339502       10.2505504542        5.5111239949
  H        20.1465413816        9.8360977302        8.4389644356
  H        10.8633111520        5.5994320389        9.7339157782
  H        15.1757154247       10.0946665988        4.6484336969
  H        13.5030260650        9.8179136642        5.2215709758
  H        14.3649931515       11.3790713725        5.6211694241
  H        10.2066100270       10.2044518475       10.5175302654
      57
 i =      256, time =      128.000, E =      -287.9941719607
  C        17.3825065176       10.4210789010        6.4714225133
  C        16.4051933658        9.9049610356        7.3307820785
  C        16.7691592895        9.4415539010        8.6385909627
  C        18.1377411689        9.4671500082        8.9935011701
  C        19.1052303359        9.9703282123        8.1077716508
  C        18.7504909154       10.4491082365        6.8399968154
  C        15.7902660206        9.0220055473        9.6104650411
  C        14.3799705948        9.2078343869        9.3298764425
  C        14.0387015541        9.9008035815        7.9973346279
  C        14.9842521665        9.5580346348        6.8223085594
  C        13.4437348727        8.7672131125       10.2364590853
  C        11.9243465366        8.8458036622        9.9799815693
  C        11.6681504143        9.8961567605        8.8975334177
  C        12.5219465174        9.7346191365        7.6294484802
  C        11.3579803799        7.5082488311        9.5815145433
  C        10.2309069936        7.4559473802        8.6949292575
  C         9.5684496030        8.6999765575        8.2172989146
  C        10.1802222777        9.9845981715        8.5809874377
  N         9.4762039643       10.4973635496        9.8447508878
  C         9.3301436573       11.9959502824        9.8705840907
  O        11.2458952528        9.2761822624       11.1657145293
  O        11.7687967913        6.4391301903       10.1249807283
  C         9.6003327978        6.1431924679        8.5570334468
  O         9.9587124040        5.1346733977        9.2406570632
  O         8.4438190700        8.6662665031        7.6914527886
  O        13.7920434754        8.3557754886       11.5024858300
  O        14.8481993739        8.1698145318        6.6228246324
  O        16.1457876122        8.6726047598       10.7940101711
  O        18.5817184926        8.9190348409       10.1260177948
  N         8.6056200970        6.0193038592        7.7046954937
  C         8.1559634515        9.9201859159       10.2844806134
  H        16.9892639985       10.6700671396        5.4733112616
  H        19.5470126307       10.7333667455        6.0913084071
  H         9.9779534606       10.5834151117        7.7385444178
  H        15.2247097874        7.9413508499        5.7436677907
  H        14.1463452618       10.9628968034        8.1882367444
  H        12.2728919517       10.5872261614        6.9209715446
  H        12.3138418912        8.7479088544        7.1605600014
  H        17.8020984847        8.6932358238       10.6387715702
  H        14.8542351752        8.4199437515       11.4304654853
  H         7.9589968476       10.0761596151       11.3388215638
  H         7.2847687658       10.3245553940        9.7178109890
  H         8.1848998027        8.8660805071       10.1463372077
  H        10.3430957105       12.4246918827        9.8342955845
  H         8.7744830500       12.2533420146        8.9906929792
  H         8.8903159984       12.2254512777       10.8261771959
  H         8.0048447818        5.1561351349        7.5355556739
  H         8.3391684139        6.9432712303        7.2524529736
  H        11.8746298401        9.2150545820       11.9034900142
  H        11.9143500999       10.8854544748        9.3031203415
  C        14.4899646801       10.2507904507        5.5116151002
  H        20.1456851774        9.8351518620        8.4284849893
  H        10.8751703969        5.5911446347        9.7410290807
  H        15.1836216398       10.1031847899        4.6401509540
  H        13.4820964074        9.8110089665        5.2220004890
  H        14.3590908922       11.3821098907        5.6239199894
  H        10.2038781009       10.2051059679       10.5209628546
      57
 i =      257, time =      128.500, E =      -287.9957076669
  C        17.3793193559       10.4215513749        6.4701720868
  C        16.4075740607        9.9073217741        7.3317098155
  C        16.7696796574        9.4453697725        8.6400889592
  C        18.1374998199        9.4678812656        8.9923710260
  C        19.1038643247        9.9676176154        8.1057667770
  C        18.7531221565       10.4458988724        6.8365108156
  C        15.7875118967        9.0233136524        9.6095426755
  C        14.3780312088        9.2068603051        9.3297445188
  C        14.0372428274        9.9011492051        7.9966369072
  C        14.9827303114        9.5575185550        6.8218185621
  C        13.4467096383        8.7677558676       10.2360277850
  C        11.9243369889        8.8451475942        9.9771901608
  C        11.6695997360        9.8955302869        8.8942899198
  C        12.5249595474        9.7336877063        7.6291727896
  C        11.3587486058        7.5084124377        9.5801020455
  C        10.2302961912        7.4557711755        8.6930164595
  C         9.5648277619        8.6995127429        8.2146251893
  C        10.1815592582        9.9833653582        8.5807193749
  N         9.4749416181       10.4975169984        9.8468243668
  C         9.3354580316       11.9957226707        9.8744631125
  O        11.2462273144        9.2770785402       11.1653061084
  O        11.7716316130        6.4381889049       10.1256812466
  C         9.6013581748        6.1410555730        8.5564007656
  O         9.9589565849        5.1339548286        9.2423664115
  O         8.4430487000        8.6661588858        7.6911511278
  O        13.7888290725        8.3582082218       11.5032614637
  O        14.8464957308        8.1710369660        6.6243728730
  O        16.1479844209        8.6726430338       10.7937675924
  O        18.5836946936        8.9192640336       10.1277127658
  N         8.6031107187        6.0209281430        7.7064441176
  C         8.1564660177        9.9225008002       10.2820673658
  H        16.9969056676       10.6733410585        5.4721809814
  H        19.5458854042       10.7295846135        6.0901876638
  H         9.9825945200       10.5923626792        7.7365997590
  H        15.2301480438        7.9432513183        5.7369725101
  H        14.1435299280       10.9730952901        8.1950488190
  H        12.2685268179       10.5798693524        6.9159253794
  H        12.3093376921        8.7462785208        7.1470844736
  H        17.7852856990        8.6922495554       10.6543368621
  H        14.8452510458        8.4224888497       11.4322452257
  H         7.9628807142       10.0700634246       11.3358314331
  H         7.2837296344       10.3185676043        9.7065862979
  H         8.1791606980        8.8697370096       10.1364564623
  H        10.3519879245       12.4231913729        9.8343518050
  H         8.7770467358       12.2489056920        8.9997452401
  H         8.8840970914       12.2196827867       10.8218235940
  H         8.0139457838        5.1575091457        7.5349298756
  H         8.3350546532        6.9429476920        7.2448815697
  H        11.8695742202        9.2015394799       11.8986871714
  H        11.9205523975       10.8825232215        9.3021547294
  C        14.4893305120       10.2512351022        5.5120665579
  H        20.1442494503        9.8349219527        8.4176011105
  H        10.8872687224        5.5813172380        9.7489164866
  H        15.1904491763       10.1115280184        4.6335930887
  H        13.4641297584        9.8052290447        5.2231385731
  H        14.3536659549       11.3820784028        5.6264489470
  H        10.2006733176       10.2059132628       10.5270996706
      57
 i =      258, time =      129.000, E =      -287.9973649470
  C        17.3760311440       10.4219572378        6.4688987420
  C        16.4099770137        9.9096012107        7.3325335201
  C        16.7701356606        9.4492481280        8.6414796875
  C        18.1373318543        9.4685692855        8.9911983819
  C        19.1025945548        9.9649093811        8.1036241961
  C        18.7557752040       10.4426486693        6.8330117252
  C        15.7847366577        9.0247977058        9.6086840131
  C        14.3760914852        9.2058193562        9.3293675008
  C        14.0355085127        9.9014350025        7.9960129555
  C        14.9811552725        9.5572332503        6.8213586941
  C        13.4496659946        8.7683287687       10.2357985952
  C        11.9247120291        8.8445591775        9.9743099094
  C        11.6710257887        9.8950527132        8.8909620091
  C        12.5279931953        9.7327813722        7.6288098734
  C        11.3592396280        7.5084144032        9.5785610485
  C        10.2296888450        7.4558666356        8.6912469266
  C         9.5613437853        8.6983066181        8.2120390682
  C        10.1829108407        9.9820563968        8.5805806413
  N         9.4735098515       10.4978531880        9.8488441746
  C         9.3411144873       11.9953219286        9.8783310767
  O        11.2465453840        9.2779664832       11.1649153765
  O        11.7745366647        6.4372669867       10.1264377695
  C         9.6021496853        6.1390790699        8.5557083176
  O         9.9594374069        5.1331378403        9.2441467376
  O         8.4422016637        8.6661410590        7.6906956021
  O        13.7855906436        8.3606897095       11.5037976975
  O        14.8448948187        8.1720521635        6.6257884364
  O        16.1501533939        8.6726029461       10.7935581115
  O        18.5857719882        8.9195214345       10.1293721832
  N         8.6002421696        6.0225984650        7.7078790152
  C         8.1568169301        9.9248351457       10.2794887144
  H        17.0061378452       10.6770234503        5.4716293299
  H        19.5426977182       10.7255050487        6.0911299673
  H         9.9866036080       10.6045094574        7.7328883379
  H        15.2349422841        7.9454830411        5.7324907156
  H        14.1414096696       10.9839126874        8.2017685102
  H        12.2642669805       10.5700302768        6.9123517108
  H        12.3055898160        8.7463133439        7.1339970682
  H        17.7672796064        8.6905632623       10.6710741852
  H        14.8361315276        8.4248073981       11.4349919997
  H         7.9676592968       10.0651969134       11.3340072079
  H         7.2847034729       10.3124742572        9.6957089195
  H         8.1734125322        8.8707506651       10.1261882793
  H        10.3601037708       12.4219609257        9.8342865529
  H         8.7779975946       12.2459460817        9.0077390041
  H         8.8767262114       12.2152614603       10.8184210844
  H         8.0259514482        5.1616255859        7.5356425317
  H         8.3307799524        6.9399257817        7.2387313095
  H        11.8655617167        9.1876059378       11.8955101134
  H        11.9274877988       10.8796112678        9.3019506400
  C        14.4885790260       10.2518575874        5.5124311172
  H        20.1424087421        9.8353234705        8.4064259124
  H        10.8994444653        5.5702171127        9.7573877402
  H        15.1957879900       10.1197248252        4.6291589147
  H        13.4500107870        9.8009139401        5.2251190676
  H        14.3486977071       11.3789799502        5.6287799862
  H        10.1969394961       10.2068292719       10.5358035459
      57
 i =      259, time =      129.500, E =      -287.9991145732
  C        17.3727263081       10.4222979933        6.4676258421
  C        16.4123498187        9.9117825600        7.3332406011
  C        16.7705063074        9.4531631216        8.6427577431
  C        18.1372467347        9.4691889340        8.9900412284
  C        19.1014267452        9.9622289118        8.1013256892
  C        18.7583702978       10.4393631559        6.8295498427
  C        15.7819948484        9.0264496189        9.6079000672
  C        14.3741854189        9.2047264977        9.3287357159
  C        14.0335242341        9.9017221960        7.9954815109
  C        14.9795514111        9.5571960644        6.8209410999
  C        13.4525333633        8.7689240650       10.2357718401
  C        11.9254735420        8.8440434438        9.9713666509
  C        11.6724192691        9.8947149384        8.8875859467
  C        12.5310013545        9.7318664744        7.6283336305
  C        11.3594482226        7.5082366786        9.5769004136
  C        10.2290961864        7.4562142897        8.6896380968
  C         9.5580630187        8.6963890274        8.2095713881
  C        10.1842493340        9.9807295042        8.5805170895
  N         9.4719506437       10.4983578083        9.8508037348
  C         9.3470789264       11.9947497268        9.8821586864
  O        11.2468361451        9.2788387114       11.1645138123
  O        11.7774972276        6.4363757823       10.1272394588
  C         9.6027123929        6.1372858813        8.5549727113
  O         9.9601542828        5.1322247710        9.2459835586
  O         8.4412579124        8.6662128148        7.6900761994
  O        13.7823406087        8.3632061826       11.5040930753
  O        14.8434240488        8.1728437096        6.6270259232
  O        16.1522757027        8.6724895245       10.7933730047
  O        18.5878264443        8.9197856132       10.1310412812
  N         8.5970683578        6.0243341608        7.7090080210
  C         8.1570023299        9.9271470022       10.2767414924
  H        17.0166386766       10.6811102189        5.4714220750
  H        19.5378219830       10.7212501187        6.0938070091
  H         9.9900710150       10.6191655258        7.7281410305
  H        15.2387775404        7.9481495033        5.7308671803
  H        14.1399259936       10.9944532346        8.2081573771
  H        12.2601953598       10.5580408236        6.9102270757
  H        12.3027721531        8.7482399579        7.1216970828
  H        17.7497519141        8.6887446276       10.6875931345
  H        14.8271269339        8.4268482355       11.4387924408
  H         7.9731651685       10.0616107051       11.3333851736
  H         7.2876975375       10.3064525296        9.6853967584
  H         8.1677779548        8.8693000975       10.1156719781
  H        10.3672058066       12.4209574648        9.8342017574
  H         8.7773432961       12.2445545245        9.0144525412
  H         8.8683500416       12.2122976090       10.8161828105
  H         8.0402700770        5.1678127568        7.5375297878
  H         8.3264494959        6.9342369282        7.2341171337
  H        11.8628592291        9.1732880077       11.8943278463
  H        11.9350438561       10.8767413808        9.3024663349
  C        14.4876816311       10.2526215529        5.5126735461
  H        20.1403994339        9.8362641004        8.3952026810
  H        10.9114078889        5.5582549708        9.7661565762
  H        15.1992856029       10.1276917833        4.6271683023
  H        13.4405013360        9.7983342658        5.2279849841
  H        14.3442009422       11.3730266151        5.6309302806
  H        10.1926042591       10.2078191988       10.5467480509
      57
 i =      260, time =      130.000, E =      -288.0008282822
  C        17.3694748275       10.4225763946        6.4663732739
  C        16.4146511864        9.9138604148        7.3338229439
  C        16.7707747338        9.4571065644        8.6439259851
  C        18.1372526529        9.4697193971        8.9889502046
  C        19.1003577173        9.9595882520        8.0988451043
  C        18.7608307959       10.4360293604        6.8261689800
  C        15.7793269423        9.0282674787        9.6071961142
  C        14.3723362058        9.2035913247        9.3278417098
  C        14.0313107816        9.9020677010        7.9950560140
  C        14.9779345123        9.5574188547        6.8205756985
  C        13.4552591270        8.7695376211       10.2359422826
  C        11.9266199027        8.8436013508        9.9683726792
  C        11.6737795254        9.8945068934        8.8841844581
  C        12.5339568397        9.7309068347        7.6277299047
  C        11.3593772171        7.5078639307        9.5751254500
  C        10.2285241561        7.4567890761        8.6881960890
  C         9.5550286724        8.6937961216        8.2072384432
  C        10.1855523690        9.9794442771        8.5804661005
  N         9.4703038588       10.4990147623        9.8527123517
  C         9.3533188397       11.9940143230        9.8859335294
  O        11.2471003046        9.2796908151       11.1640861529
  O        11.7805112457        6.4355222394       10.1280781671
  C         9.6030586843        6.1356875087        8.5542075860
  O         9.9611052107        5.1312163293        9.2478688056
  O         8.4401945397        8.6663723879        7.6892831386
  O        13.7790740322        8.3657551254       11.5041520197
  O        14.8420950971        8.1734075806        6.6280634669
  O        16.1543435276        8.6723076819       10.7932033241
  O        18.5897667115        8.9200435694       10.1327592780
  N         8.5936498267        6.0261681831        7.7098614094
  C         8.1570180048        9.9293883260       10.2738226421
  H        17.0281016715       10.6856227458        5.4712780929
  H        19.5317505152       10.7169712511        6.0977638215
  H         9.9931276970       10.6355663988        7.7231793068
  H        15.2414872851        7.9512848843        5.7324253585
  H        14.1390051872       11.0039473634        8.2140239816
  H        12.2563400643       10.5443182726        6.9094018818
  H        12.3010078745        8.7521375348        7.1104637547
  H        17.7339175321        8.6872398204       10.7028102328
  H        14.8184512324        8.4285808456       11.4437188181
  H         7.9792584637       10.0592933702       11.3338718585
  H         7.2926028324       10.3006833451        9.6757503884
  H         8.1623478610        8.8657961415       10.1050445644
  H        10.3731760810       12.4201524304        9.8341927647
  H         8.7752233325       12.2447387771        9.0198777647
  H         8.8591657557       12.2108224591       10.8151457277
  H         8.0561784325        5.1751332586        7.5403574821
  H         8.3220866749        6.9260880731        7.2310047239
  H        11.8615124410        9.1585721615       11.8952443219
  H        11.9431252550       10.8739009826        9.3036369590
  C        14.4866210687       10.2534887363        5.5127768299
  H        20.1384740228        9.8376485072        8.3841235561
  H        10.9229393798        5.5458102146        9.7749767876
  H        15.2007511150       10.1353668099        4.6277658994
  H        13.4360038135        9.7976185774        5.2317211180
  H        14.3401429098       11.3646122433        5.6329493617
  H        10.1875438446       10.2088665343       10.5595500762
      57
 i =      261, time =      130.500, E =      -288.0022692964
  C        17.3663457886       10.4227947375        6.4651611539
  C        16.4168400524        9.9158295347        7.3342731024
  C        16.7709267848        9.4610695468        8.6449882824
  C        18.1373571124        9.4701417445        8.9879719609
  C        19.0993832305        9.9569982469        8.0961603302
  C        18.7630729291       10.4326322091        6.8229209996
  C        15.7767716165        9.0302485016        9.6065766459
  C        14.3705651920        9.2024226947        9.3266818362
  C        14.0288916083        9.9025190029        7.9947467983
  C        14.9763190486        9.5579099360        6.8202725937
  C        13.4577955015        8.7701663881       10.2363003448
  C        11.9281448302        8.8432327934        9.9653406526
  C        11.6751074337        9.8944201381        8.8807821349
  C        12.5368373764        9.7298694407        7.6269982623
  C        11.3590344958        7.5072837472        9.5732449872
  C        10.2279760740        7.4575610935        8.6869252026
  C         9.5522781638        8.6905722173        8.2050540638
  C        10.1867985989        9.9782613899        8.5803658926
  N         9.4686117114       10.4998057668        9.8545836888
  C         9.3597772638       11.9931316459        9.8896420188
  O        11.2473516628        9.2805160025       11.1636335139
  O        11.7835740913        6.4347132511       10.1289447354
  C         9.6032031975        6.1342939849        8.5534277876
  O         9.9622857314        5.1301156061        9.2497918912
  O         8.4389927954        8.6666167948        7.6883087896
  O        13.7757846993        8.3683332109       11.5039819832
  O        14.8409116619        8.1737466682        6.6288983274
  O        16.1563493026        8.6720622442       10.7930407349
  O        18.5915247258        8.9202891441       10.1345511311
  N         8.5900640478        6.0281366212        7.7104836180
  C         8.1568669939        9.9314989194       10.2707414957
  H        17.0402110777       10.6905849410        5.4709021220
  H        19.5250833563       10.7128610847        6.1024399818
  H         9.9959021520       10.6528995484        7.7188258792
  H        15.2430341918        7.9548445292        5.7371893292
  H        14.1385733280       11.0117455325        8.2192015125
  H        12.2526937258       10.5293943027        6.9096267076
  H        12.3003851500        8.7579384253        7.1005113559
  H        17.7206256373        8.6863781715       10.7158876075
  H        14.8103196674        8.4299849530       11.4498131953
  H         7.9858055652       10.0582017643       11.3352623527
  H         7.2991993278       10.2953743972        9.6668035015
  H         8.1572101439        8.8608113289       10.0944810884
  H        10.3779817306       12.4195396649        9.8343457737
  H         8.7718952537       12.2464430710        9.0241698178
  H         8.8494539468       12.2108137119       10.8151946734
  H         8.0728072758        5.1824034466        7.5438296698
  H         8.3176500460        6.9158761489        7.2292374155
  H        11.8613566183        9.1434819610       11.8980986680
  H        11.9516233352       10.8710590289        9.3053789107
  C        14.4853932470       10.2544161410        5.5127396719
  H        20.1368857804        9.8393819805        8.3733740705
  H        10.9338340035        5.5332665093        9.7836085770
  H        15.2001278836       10.1426732935        4.6309457582
  H        13.4366559702        9.7987850284        5.2362542862
  H        14.3364679218       11.3543102395        5.6349077948
  H        10.1816240929       10.2099616523       10.5737594832
      57
 i =      262, time =      131.000, E =      -288.0031860768
  C        17.3634045698       10.4229555191        6.4640067432
  C        16.4188767688        9.9176854118        7.3345846829
  C        16.7709519081        9.4650435176        8.6459495490
  C        18.1375665258        9.4704399180        8.9871469052
  C        19.0984994930        9.9544671163        8.0932545223
  C        18.7650102022       10.4291550155        6.8198615099
  C        15.7743641385        9.0323891755        9.6060460303
  C        14.3688909918        9.2012281907        9.3252564246
  C        14.0262920215        9.9031120209        7.9945603597
  C        14.9747177195        9.5586739000        6.8200419629
  C        13.4601010820        8.7708087344       10.2368322245
  C        11.9300377383        8.8429361034        9.9622825571
  C        11.6764055154        9.8944474853        8.8774043081
  C        12.5396264846        9.7287256321        7.6261514678
  C        11.3584330400        7.5064874560        9.5712708733
  C        10.2274532769        7.4584963106        8.6858270126
  C         9.5498402809        8.6867682139        8.2030287456
  C        10.1879695866        9.9772370871        8.5801622650
  N         9.4669163907       10.5007113151        9.8564344815
  C         9.3663773965       11.9921237566        9.8932709976
  O        11.2476151689        9.2813047678       11.1631714121
  O        11.7866791105        6.4339555120       10.1298293469
  C         9.6031632762        6.1331131594        8.5526482563
  O         9.9636886139        5.1289279640        9.2517410337
  O         8.4376388445        8.6669419042        7.6871483246
  O        13.7724653326        8.3709366733       11.5035933621
  O        14.8398689098        8.1738708523        6.6295465793
  O        16.1582862119        8.6717579335       10.7928771058
  O        18.5930533044        8.9205217309       10.1364302275
  N         8.5863990284        6.0302730465        7.7109314617
  C         8.1565592956        9.9334132482       10.2675182576
  H        17.0526614632       10.6960165236        5.4700181241
  H        19.5184882578       10.7091398132        6.1072067865
  H         9.9985050681       10.6703765061        7.7158232472
  H        15.2435145118        7.9587085168        5.7448849487
  H        14.1385585914       11.0173499937        8.2235566217
  H        12.2492132058       10.5138909975        6.9105632238
  H        12.3009537675        8.7654302624        7.0919790233
  H        17.7104179441        8.6863851512       10.7262196338
  H        14.8029331870        8.4310512627       11.4570849356
  H         7.9926780912       10.0582662302       11.3372594086
  H         7.3071687203       10.2907508531        9.6585221661
  H         8.1524479586        8.8550064069       10.0841793698
  H        10.3816761608       12.4191348467        9.8347357925
  H         8.7677143456       12.2495563798        9.0276171831
  H         8.8395659971       12.2122008869       10.8160880464
  H         8.0892214078        5.1882843719        7.5476113824
  H         8.3130318935        6.9041866037        7.2285353566
  H        11.8620467769        9.1280849100       11.9024973306
  H        11.9604202942       10.8681702947        9.3075929219
  C        14.4840062982       10.2553571871        5.5125761918
  H        20.1358627161        9.8413748711        8.3631223830
  H        10.9439089210        5.5209959419        9.7918269794
  H        15.1974952161       10.1495254979        4.6365509401
  H        13.4423353814        9.8017432892        5.2414584531
  H        14.3330973159       11.3428538772        5.6368970852
  H        10.1747205692       10.2110966404       10.5888878911
      57
 i =      263, time =      131.500, E =      -288.0034451775
  C        17.3606828889       10.4230633339        6.4629106088
  C        16.4207430163        9.9194421285        7.3347548600
  C        16.7708433183        9.4690599539        8.6468244288
  C        18.1378883071        9.4706037036        8.9865003476
  C        19.0976966086        9.9519749757        8.0900875567
  C        18.7665759852       10.4255462850        6.8170156578
  C        15.7721127517        9.0347071007        9.6056047049
  C        14.3673131813        9.2000020197        9.3235541853
  C        14.0235121906        9.9038768842        7.9944978191
  C        14.9731256778        9.5597207979        6.8198920964
  C        13.4621633551        8.7714708802       10.2375262421
  C        11.9323042034        8.8427060459        9.9591799390
  C        11.6776904579        9.8945834646        8.8740430002
  C        12.5423405320        9.7274409490        7.6252051135
  C        11.3575839545        7.5054605783        9.5691980266
  C        10.2269497812        7.4595675430        8.6848900156
  C         9.5477123319        8.6823997206        8.2011507213
  C        10.1890617596        9.9764102099        8.5798100332
  N         9.4652414132       10.5017210112        9.8583011891
  C         9.3730938848       11.9910065330        9.8968441364
  O        11.2479260283        9.2820525192       11.1627210131
  O        11.7898489063        6.4332483499       10.1307304695
  C         9.6029571691        6.1321397913        8.5518760749
  O         9.9653192683        5.1276487796        9.2537229447
  O         8.4361105761        8.6673462137        7.6857874299
  O        13.7690761395        8.3735871529       11.5029944084
  O        14.8389437498        8.1737967938        6.6300479233
  O        16.1601662336        8.6713963645       10.7927023452
  O        18.5943360936        8.9207470190       10.1384202546
  N         8.5827081270        6.0326206409        7.7112743230
  C         8.1561074527        9.9350844544       10.2641495333
  H        17.0652969400       10.7019808126        5.4683915073
  H        19.5125811826       10.7060012883        6.1114666401
  H        10.0010452005       10.6874563979        7.7147608873
  H        15.2431584572        7.9627257259        5.7550383887
  H        14.1388948464       11.0204712684        8.2270322490
  H        12.2457901587       10.4983350673        6.9118162576
  H        12.3027354791        8.7743437612        7.0848485804
  H        17.7035179798        8.6874044471       10.7334913031
  H        14.7963947295        8.4317898522       11.4655863554
  H         7.9998185710       10.0594036611       11.3395239382
  H         7.3161959708       10.2870054434        9.6507312244
  H         8.1480933747        8.8489975211       10.0742449611
  H        10.3844243865       12.4189704719        9.8354307799
  H         8.7630577627       12.2539627471        9.0306256896
  H         8.8298063003       12.2148947520       10.8175104684
  H         8.1046922954        5.1914895386        7.5514034233
  H         8.3080142834        6.8916558502        7.2285011207
  H        11.8631250171        9.1123368844       11.9079285412
  H        11.9694810523       10.8651536641        9.3101923051
  C        14.4824660698       10.2562736395        5.5123135569
  H        20.1355768566        9.8435669533        8.3534135082
  H        10.9531028078        5.5092319010        9.7995061888
  H        15.1930311233       10.1558975399        4.6443442974
  H        13.4527380699        9.8063306538        5.2472109375
  H        14.3299009651       11.3309854978        5.6390474138
  H        10.1666653614       10.2122707352       10.6045870263
      57
 i =      264, time =      132.000, E =      -288.0031488999
  C        17.3582686624       10.4231213138        6.4618904889
  C        16.4223793363        9.9210744196        7.3347770155
  C        16.7705998115        9.4730617041        8.6476075300
  C        18.1383222415        9.4706214891        8.9860659522
  C        19.0969871187        9.9495543138        8.0866953426
  C        18.7676736397       10.4218364098        6.8144669651
  C        15.7700727457        9.0371684947        9.6052650803
  C        14.3658643927        9.1987640289        9.3216032009
  C        14.0206139354        9.9048158133        7.9945586571
  C        14.9715719532        9.5610361872        6.8198351265
  C        13.4639287107        8.7721457894       10.2383532514
  C        11.9348986024        8.8425416498        9.9560825201
  C        11.6789511630        9.8948208058        8.8707653539
  C        12.5449393237        9.7260164721        7.6242042884
  C        11.3565201323        7.5042130648        9.5670695423
  C        10.2264689977        7.4607224738        8.6841232976
  C         9.5459336503        8.6775788154        8.1994481079
  C        10.1900503616        9.9758296843        8.5792836079
  N         9.4636448714       10.5028028006        9.8601786874
  C         9.3797438337       11.9898225557        9.9003066041
  O        11.2483156620        9.2827355616       11.1623183182
  O        11.7930341458        6.4326074820       10.1316258793
  C         9.6026075230        6.1313905056        8.5511360012
  O         9.9671464273        5.1263030313        9.2556992174
  O         8.4344231924        8.6678191290        7.6842433266
  O        13.7656555528        8.3762472164       11.5022072571
  O        14.8381266733        8.1735469708        6.6304461498
  O        16.1619582588        8.6709870593       10.7925096178
  O        18.5953383183        8.9209682532       10.1404947382
  N         8.5791186579        6.0351469464        7.7115769322
  C         8.1555380025        9.9364319271       10.2607123251
  H        17.0777141793       10.7083924505        5.4658979039
  H        19.5080604255       10.7036985793        6.1145711963
  H        10.0035436744       10.7033134626        7.7161176817
  H        15.2423241299        7.9665950254        5.7667067095
  H        14.1395168828       11.0208936281        8.2295244096
  H        12.2423714930       10.4836229861        6.9129264424
  H        12.3056849909        8.7840981142        7.0791949804
  H        17.7001812838        8.6894985379       10.7373618702
  H        14.7909161078        8.4322008022       11.4751546428
  H         8.0070090639       10.0615021220       11.3416372553
  H         7.3257145243       10.2844228691        9.6433830234
  H         8.1442718214        8.8434916486       10.0650034524
  H        10.3863905655       12.4191006888        9.8364734757
  H         8.7584350318       12.2594304345        9.0335663540
  H         8.8207246656       12.2187285684       10.8190794315
  H         8.1183085094        5.1908506150        7.5548637274
  H         8.3024331567        6.8793336432        7.2286479120
  H        11.8640642117        9.0965738773       11.9136897819
  H        11.9785676566       10.8619940633        9.3130279135
  C        14.4808243442       10.2571100453        5.5119989839
  H        20.1361459539        9.8458616112        8.3444852105
  H        10.9611642203        5.4984469561        9.8063655396
  H        15.1871277017       10.1616148509        4.6537941870
  H        13.4670969512        9.8121805958        5.2532134104
  H        14.3268087692       11.3197869455        5.6414558073
  H        10.1575025698       10.2134510537       10.6201667006
      57
 i =      265, time =      132.500, E =      -288.0025741479
  C        17.3562002296       10.4231360619        6.4609381969
  C        16.4237576402        9.9225843870        7.3346487406
  C        16.7702235681        9.4770524346        8.6483068400
  C        18.1388705698        9.4704885775        8.9858579461
  C        19.0963760284        9.9471962141        8.0830756125
  C        18.7682468819       10.4180073482        6.8122415968
  C        15.7682603221        9.0397726678        9.6050343958
  C        14.3645502269        9.1975142108        9.3194104172
  C        14.0176183951        9.9059294741        7.9947370257
  C        14.9700600608        9.5626173267        6.8198801730
  C        13.4653827493        8.7728377200       10.2392908801
  C        11.9378046250        8.8424371185        9.9529932978
  C        11.6801965194        9.8951538555        8.8675872623
  C        12.5474269101        9.7244454704        7.6231854311
  C        11.3552667587        7.5027439430        9.5648999724
  C        10.2260053080        7.4619231825        8.6835191377
  C         9.5445019401        8.6723561023        8.1979180948
  C        10.1909311623        9.9755198465        8.5785665075
  N         9.4621551887       10.5039401662        9.8620882502
  C         9.3862435246       11.9885988767        9.9036594138
  O        11.2488183722        9.2833405928       11.1619920467
  O        11.7962316129        6.4320377233       10.1325062678
  C         9.6021353112        6.1308646211        8.5504402087
  O         9.9691603326        5.1248984777        9.2576608666
  O         8.4325752025        8.6683554707        7.6825151363
  O        13.7621957791        8.3789188583       11.5012478553
  O        14.8373870494        8.1731478976        6.6308065745
  O        16.1636588137        8.6705345591       10.7922887215
  O        18.5960559800        8.9211938203       10.1426517233
  N         8.5756829650        6.0378173690        7.7119061828
  C         8.1548742953        9.9374111282       10.2572363338
  H        17.0897393983       10.7152269144        5.4624950390
  H        19.5053917078       10.7023876026        6.1160683885
  H        10.0060282701       10.7175009828        7.7201857415
  H        15.2414753359        7.9700292578        5.7788800559
  H        14.1403714532       11.0186224658        8.2310237368
  H        12.2388470857       10.4703866852        6.9134591965
  H        12.3097442834        8.7941381108        7.0749062892
  H        17.7004252985        8.6926824070       10.7377606510
  H        14.7865480214        8.4323039007       11.4857145881
  H         8.0141326343       10.0644581203       11.3432194635
  H         7.3352659480       10.2832161959        9.6362806370
  H         8.1410320097        8.8390131042       10.0566109160
  H        10.3878314686       12.4195857384        9.8379039532
  H         8.7542811184       12.2657772416        9.0368421325
  H         8.8127188819       12.2235556382       10.8204392945
  H         8.1296891779        5.1857172700        7.5577982274
  H         8.2960193988        6.8681432103        7.2284377855
  H        11.8643718303        9.0809120974       11.9191615385
  H        11.9875794089       10.8586392566        9.3159866411
  C        14.4791241738       10.2578353748        5.5116908230
  H        20.1375997853        9.8482073498        8.3363945415
  H        10.9680064246        5.4888971839        9.8122667607
  H        15.1802342248       10.1666021079        4.6643571221
  H        13.4845032355        9.8188696563        5.2591993495
  H        14.3237007319       11.3101580561        5.6442536380
  H        10.1472114210       10.2146138808       10.6351978796
      57
 i =      266, time =      133.000, E =      -288.0019793547
  C        17.3544938890       10.4231157995        6.4600287812
  C        16.4248617843        9.9239859976        7.3343665485
  C        16.7697170144        9.4810685104        8.6489351130
  C        18.1395389634        9.4702019002        8.9858817479
  C        19.0958693641        9.9448694029        8.0792038417
  C        18.7682611013       10.4140170209        6.8103307559
  C        15.7666739020        9.0425400430        9.6049205541
  C        14.3633641544        9.1962409228        9.3169665104
  C        14.0145220114        9.9072166592        7.9950257820
  C        14.9685803331        9.5644734064        6.8200368163
  C        13.4665276032        8.7735579957       10.2403223055
  C        11.9410286767        8.8423853082        9.9498902402
  C        11.6814456116        9.8955798235        8.8644987673
  C        12.5498276412        9.7227208411        7.6221772716
  C        11.3538413585        7.5010422735        9.5626881432
  C        10.2255483379        7.4631409316        8.6830642582
  C         9.5433975547        8.6667387533        8.1965441339
  C        10.1917099173        9.9754928704        8.5776482757
  N         9.4607847059       10.5051272349        9.8640642621
  C         9.3925647862       11.9873522773        9.9069317120
  O        11.2494686819        9.2838586498       11.1617644808
  O        11.7994631970        6.4315398683       10.1333688909
  C         9.6015569435        6.1305569184        8.5497943617
  O         9.9713671989        5.1234331941        9.2596146172
  O         8.4305549696        8.6689548584        7.6805886862
  O        13.7586656216        8.3816250791       11.5001250096
  O        14.8366843180        8.1726244697        6.6312053779
  O        16.1652764300        8.6700398922       10.7920265801
  O        18.5964975127        8.9214352181       10.1449038838
  N         8.5724006443        6.0405793292        7.7123220132
  C         8.1541341499        9.9379952989       10.2537220966
  H        17.1013318855       10.7224877957        5.4582171446
  H        19.5048245783       10.7021462657        6.1157002189
  H        10.0085165409       10.7297980759        7.7271517206
  H        15.2411413770        7.9727428456        5.7905279799
  H        14.1414239059       11.0137864407        8.2315645148
  H        12.2350915432       10.4590808789        6.9130333236
  H        12.3148656345        8.8039119056        7.0717793745
  H        17.7042030778        8.6969534610       10.7347278682
  H        14.7832457879        8.4321237276       11.4972481524
  H         8.0211214324       10.0681988735       11.3439337016
  H         7.3444795022       10.2835750120        9.6291646366
  H         8.1383896210        8.8359390516       10.0491342827
  H        10.3890384223       12.4204941030        9.8397664124
  H         8.7509679577       12.2728780688        9.0408351131
  H         8.8061015237       12.2292689854       10.8212862855
  H         8.1388779525        5.1759819295        7.5601506962
  H         8.2884473580        6.8588835997        7.2273423417
  H        11.8636199482        9.0653439112       11.9238327592
  H        11.9964928738       10.8550230310        9.3189827720
  C        14.4774094871       10.2584417533        5.5114592931
  H        20.1399024005        9.8505846123        8.3291061292
  H        10.9736080360        5.4807264824        9.8171362785
  H        15.1728399286       10.1708247913        4.6754818950
  H        13.5039172082        9.8259088577        5.2648953228
  H        14.3204428002       11.3028406517        5.6475874616
  H        10.1357354772       10.2157360743       10.6494125252
      57
 i =      267, time =      133.500, E =      -288.0015667777
  C        17.3531924514       10.4230704256        6.4591451977
  C        16.4256559247        9.9252677005        7.3339313510
  C        16.7690944943        9.4850752949        8.6494926618
  C        18.1403206973        9.4697656583        8.9861361474
  C        19.0954881077        9.9425808637        8.0751308242
  C        18.7677000587       10.4099025298        6.8087402156
  C        15.7653380512        9.0454421377        9.6049365604
  C        14.3623197252        9.1949537449        9.3143063129
  C        14.0113754703        9.9086428804        7.9954102568
  C        14.9671487594        9.5665805845        6.8203119276
  C        13.4673483244        8.7743065626       10.2414107155
  C        11.9445199917        8.8423795161        9.9468063857
  C        11.6826952097        9.8960882078        8.8615450421
  C        12.5521207108        9.7208798903        7.6212223276
  C        11.3522891628        7.4991283799        9.5604740483
  C        10.2250951246        7.4643246986        8.6827534856
  C         9.5426159100        8.6608321200        8.1953338438
  C        10.1923808025        9.9757526412        8.5765456281
  N         9.4595665316       10.5063384391        9.8661033714
  C         9.3985733671       11.9861211033        9.9100949294
  O        11.2502843433        9.2842716739       11.1616559121
  O        11.8026925870        6.4311246920       10.1341950245
  C         9.6008977236        6.1304677885        8.5492146985
  O         9.9737341901        5.1219329841        9.2615322133
  O         8.4283901436        8.6696071886        7.6784848029
  O        13.7551011630        8.3843412553       11.4988677124
  O        14.8359900570        8.1720100236        6.6317119330
  O        16.1667888788        8.6695130695       10.7917134684
  O        18.5966693036        8.9217009595       10.1472195462
  N         8.5693040545        6.0432984607        7.7128625336
  C         8.1533456184        9.9381577069       10.2502282200
  H        17.1122734379       10.7300228621        5.4532709671
  H        19.5063906969       10.7029741968        6.1134287706
  H        10.0109526840       10.7398712486        7.7369542491
  H        15.2418759515        7.9744048364        5.8004180114
  H        14.1426344781       11.0067342564        8.2312003928
  H        12.2310796433       10.4502501529        6.9113654570
  H        12.3208962964        8.8126407753        7.0696255208
  H        17.7113403489        8.7021936513       10.7284568233
  H        14.7809595965        8.4316902954       11.5095060868
  H         8.0277715273       10.0725965527       11.3434782764
  H         7.3528610172       10.2856616254        9.6219223775
  H         8.1364014183        8.8345833694       10.0427498895
  H        10.3902829066       12.4218751358        9.8420680070
  H         8.7488827551       12.2804961118        9.0457893085
  H         8.8012702101       12.2356690985       10.8213639172
  H         8.1460563253        5.1623037899        7.5619334663
  H         8.2795605181        6.8523727169        7.2249356513
  H        11.8614807082        9.0501292195       11.9272091384
  H        12.0051312742       10.8511615063        9.3218834665
  C        14.4757699843       10.2589346124        5.5113923818
  H        20.1429065372        9.8529427665        8.3226914903
  H        10.9778534975        5.4741929467        9.8208270873
  H        15.1656389046       10.1741758478        4.6863534080
  H        13.5236911252        9.8325647292        5.2698696894
  H        14.3169820133       11.2985456127        5.6515235373
  H        10.1232672724       10.2167658997       10.6623368413
      57
 i =      268, time =      134.000, E =      -288.0015099937
  C        17.3523178556       10.4230110267        6.4582580953
  C        16.4261165260        9.9264279481        7.3333443887
  C        16.7683720130        9.4890624799        8.6499835379
  C        18.1412106624        9.4691871031        8.9866099296
  C        19.0952528721        9.9403202499        8.0708940405
  C        18.7665768244       10.4056881930        6.8074390278
  C        15.7642615935        9.0484647577        9.6050953024
  C        14.3614202829        9.1936536941        9.3114546308
  C        14.0082110138        9.9101685200        7.9958736847
  C        14.9657712750        9.5689216124        6.8207109365
  C        13.4678455393        8.7750884921       10.2425227015
  C        11.9482423112        8.8424116068        9.9437561011
  C        11.6839490168        9.8966690852        8.8587505233
  C        12.5542964740        9.7189654804        7.6203471511
  C        11.3506511849        7.4970173647        9.5582862282
  C        10.2246390634        7.4654309576        8.6825772765
  C         9.5421366422        8.6547119399        8.1942827002
  C        10.1929466041        9.9762885930        8.5752835327
  N         9.4585193064       10.5075562542        9.8682097298
  C         9.4041884405       11.9849353516        9.9131420376
  O        11.2512778944        9.2845674994       11.1616756356
  O        11.8059022721        6.4307996155       10.1349712710
  C         9.6001781787        6.1305921130        8.5487116513
  O         9.9762397159        5.1204166402        9.2633969274
  O         8.4261017841        8.6703054825        7.6762168669
  O        13.7515222059        8.3870585140       11.4975010477
  O        14.8352762890        8.1713326557        6.6323855787
  O        16.1681834815        8.6689622005       10.7913378052
  O        18.5965923432        8.9220022432       10.1495757100
  N         8.5663807830        6.0458425111        7.7135479031
  C         8.1525274339        9.9378945789       10.2467843241
  H        17.1224489530       10.7376949914        5.4479288821
  H        19.5098485750       10.7047626309        6.1094642519
  H        10.0132684970       10.7476093888        7.7494020368
  H        15.2441478546        7.9747645632        5.8075956036
  H        14.1439823279       10.9979568996        8.2300333235
  H        12.2268207515       10.4441744590        6.9083201968
  H        12.3276924946        8.8196107621        7.0681988148
  H        17.7215377258        8.7082496048       10.7192936741
  H        14.7795407496        8.4310389559       11.5222695828
  H         8.0339145216       10.0775475583       11.3416413685
  H         7.3600607434       10.2895744673        9.6144495036
  H         8.1350898880        8.8350863987       10.0375426510
  H        10.3918198912       12.4237618084        9.8448175291
  H         8.7483138506       12.2884479466        9.0518733958
  H         8.7985049580       12.2425925554       10.8205134069
  H         8.1517032389        5.1458256428        7.5632668489
  H         8.2692651802        6.8490556081        7.2209742357
  H        11.8577464655        9.0354084670       11.9289695412
  H        12.0133823695       10.8470757174        9.3245844250
  C        14.4742963730       10.2593531361        5.5115835484
  H        20.1464086442        9.8552546028        8.3171439577
  H        10.9806880714        5.4694420143        9.8232548920
  H        15.1593113066       10.1765973379        4.6962067876
  H        13.5420905657        9.8380599043        5.2736935370
  H        14.3132838677       11.2976454262        5.6561001537
  H        10.1099921503       10.2176517236       10.6736607689
      57
 i =      269, time =      134.500, E =      -288.0019115373
  C        17.3518865455       10.4229493726        6.4573399669
  C        16.4262238311        9.9274599191        7.3326123839
  C        16.7675739214        9.4929957880        8.6504086479
  C        18.1421963715        9.4684814306        8.9872796361
  C        19.0951862826        9.9380883001        8.0665651703
  C        18.7649373254       10.4014337187        6.8063827265
  C        15.7634537915        9.0515733064        9.6054083418
  C        14.3606716911        9.1923490276        9.3084576604
  C        14.0050793906        9.9117332883        7.9963933434
  C        14.9644610674        9.5714608101        6.8212340659
  C        13.4680250568        8.7759045947       10.2436162673
  C        11.9521327399        8.8424722971        9.9407718435
  C        11.6852021524        9.8973069586        8.8561537921
  C        12.5563269676        9.7170445041        7.6195690956
  C        11.3489817429        7.4947417688        9.5561674876
  C        10.2241760907        7.4664106475        8.6825250588
  C         9.5419337537        8.6484942821        8.1933900599
  C        10.1934104751        9.9770723161        8.5739076979
  N         9.4576613779       10.5087570109        9.8703693878
  C         9.4093156056       11.9838308528        9.9160492065
  O        11.2524459627        9.2847359715       11.1618220883
  O        11.8090549183        6.4305735922       10.1356799625
  C         9.5994218722        6.1309199344        8.5482956640
  O         9.9788451543        5.1189133816        9.2651813940
  O         8.4237297289        8.6710370301        7.6738158343
  O        13.7479740181        8.3897516696       11.4960604546
  O        14.8345303074        8.1706189756        6.6332568218
  O        16.1694394749        8.6683991693       10.7908906687
  O        18.5963020274        8.9223499626       10.1519276827
  N         8.5636178260        6.0480734281        7.7143718482
  C         8.1516955973        9.9372245110       10.2434298328
  H        17.1317106628       10.7453018957        5.4425541315
  H        19.5147076947       10.7072977578        6.1042512636
  H        10.0153560818       10.7530112212        7.7640602370
  H        15.2482282639        7.9736821742        5.8114667256
  H        14.1454527576       10.9881503024        8.2282135846
  H        12.2224189184       10.4409444939        6.9039546293
  H        12.3350620026        8.8241407088        7.0672575514
  H        17.7342460929        8.7148661111       10.7078259931
  H        14.7787805074        8.4302142776       11.5352105549
  H         8.0393433939       10.0829237641       11.3383244505
  H         7.3658101952       10.2953065930        9.6067646857
  H         8.1344658040        8.8374239690       10.0335782674
  H        10.3938426256       12.4261428535        9.8479993572
  H         8.7494583888       12.2965208231        9.0591076982
  H         8.7980083290       12.2498438465       10.8186874148
  H         8.1563709477        5.1280932401        7.5643144628
  H         8.2576819081        6.8489899728        7.2154941588
  H        11.8523681438        9.0213707375       11.9289484929
  H        12.0210982526       10.8428404526        9.3269802399
  C        14.4730896944       10.2597611761        5.5121225326
  H        20.1501372719        9.8574859589        8.3124610045
  H        10.9820683412        5.4665795756        9.8243565323
  H        15.1545334895       10.1780479190        4.7042817832
  H        13.5572496823        9.8415800217        5.2759246321
  H        14.3093812490       11.3001685868        5.6612662611
  H        10.0962323505       10.2183312494       10.6830978505
      57
 i =      270, time =      135.000, E =      -288.0026956438
  C        17.3518943908       10.4228948258        6.4563381966
  C        16.4259667559        9.9283860955        7.3317234188
  C        16.7667058138        9.4969473200        8.6507799903
  C        18.1432908271        9.4676482467        8.9881322592
  C        19.0953082982        9.9358235888        8.0621052684
  C        18.7628013244       10.3970908747        6.8054841430
  C        15.7628974499        9.0548158949        9.6058950903
  C        14.3600575311        9.1910122655        9.3052836089
  C        14.0019455882        9.9133100769        7.9969584929
  C        14.9631951556        9.5742281028        6.8218932253
  C        13.4679038361        8.7767782829       10.2446774329
  C        11.9562308089        8.8425533464        9.9378051112
  C        11.6864823628        9.8980018319        8.8537207604
  C        12.5582323976        9.7151384788        7.6188677177
  C        11.3472922389        7.4922762780        9.5541040547
  C        10.2236897372        7.4672424923        8.6825835178
  C         9.5419693349        8.6421292305        8.1926293296
  C        10.1937913801        9.9780827813        8.5724387677
  N         9.4569818285       10.5099509387        9.8726212027
  C         9.4140209052       11.9828122168        9.9188721434
  O        11.2538075644        9.2847755379       11.1620870716
  O        11.8121982248        6.4304492681       10.1363228224
  C         9.5986299012        6.1314468000        8.5479629401
  O         9.9815811885        5.1174142544        9.2669071445
  O         8.4212535147        8.6718075800        7.6712463932
  O        13.7444083087        8.3924671405       11.4945436913
  O        14.8337344987        8.1698682080        6.6343480309
  O        16.1705704440        8.6678201934       10.7903516746
  O        18.5958418771        8.9227667786       10.1542858062
  N         8.5609170632        6.0499398955        7.7153303284
  C         8.1508342663        9.9361676473       10.2401009126
  H        17.1401810811       10.7528394073        5.4373878909
  H        19.5204569513       10.7103684249        6.0982317591
  H        10.0171384316       10.7563745088        7.7807347981
  H        15.2542508063        7.9711273080        5.8120576105
  H        14.1470858638       10.9778642136        8.2258748754
  H        12.2179274479       10.4403503439        6.8983727032
  H        12.3430218300        8.8258040568        7.0665691662
  H        17.7490243874        8.7218975398       10.6945273759
  H        14.7784015932        8.4292423333       11.5483259976
  H         8.0439981329       10.0887520352       11.3334429650
  H         7.3701352066       10.3029216898        9.5987716881
  H         8.1345057518        8.8414808891       10.0307679994
  H        10.3965273872       12.4290320089        9.8516796199
  H         8.7524491205       12.3047452302        9.0675973054
  H         8.7998758231       12.2574404140       10.8158969260
  H         8.1607262415        5.1102333841        7.5652788494
  H         8.2447817968        6.8518293059        7.2086499445
  H        11.8452810482        9.0077755057       11.9271472783
  H        12.0283539607       10.8384447115        9.3290473146
  C        14.4722059980       10.2602505960        5.5131006951
  H        20.1539014467        9.8596674269        8.3084934274
  H        10.9820105281        5.4655711116        9.8241297281
  H        15.1517394963       10.1785587700        4.7101786632
  H        13.5679295728        9.8425098964        5.2762422488
  H        14.3052448964       11.3058772525        5.6670465534
  H        10.0819890107       10.2187544545       10.6907104636
      57
 i =      271, time =      135.500, E =      -288.0035124534
  C        17.3523399508       10.4228567888        6.4552279505
  C        16.4253376896        9.9292022855        7.3306867861
  C        16.7657974095        9.5008811051        8.6510976115
  C        18.1444791656        9.4667096979        8.9891296564
  C        19.0956378489        9.9335247522        8.0575994326
  C        18.7602461012       10.3927327233        6.8046773542
  C        15.7625932709        9.0581541000        9.6065645940
  C        14.3595800184        9.1896515742        9.3019859898
  C        13.9988595299        9.9148223211        7.9975427693
  C        14.9619858735        9.5771804639        6.8226834044
  C        13.4674999412        8.7777108011       10.2456609228
  C        11.9604663335        8.8426444303        9.9348890611
  C        11.6877814976        9.8987344502        8.8514858980
  C        12.5599705284        9.7133215255        7.6182266206
  C        11.3456419536        7.4896616988        9.5521406562
  C        10.2231765230        7.4678797874        8.6827395605
  C         9.5422047852        8.6357402106        8.1919966815
  C        10.1940988060        9.9792630220        8.5709472914
  N         9.4564871175       10.5111167745        9.8749385459
  C         9.4182532721       11.9819127798        9.9215876356
  O        11.2553405911        9.2846846893       11.1624476235
  O        11.8152931361        6.4304351471       10.1368825673
  C         9.5978217396        6.1321558385        8.5477179130
  O         9.9844057173        5.1159510570        9.2685472152
  O         8.4187212297        8.6726007400        7.6685418738
  O        13.7408754840        8.3951802946       11.4929891772
  O        14.8329080899        8.1690907656        6.6356252407
  O        16.1715565522        8.6672365735       10.7897139638
  O        18.5952830496        8.9232689356       10.1565844946
  N         8.5582520461        6.0513630975        7.7163811140
  C         8.1499410048        9.9347826530       10.2368130126
  H        17.1477428987       10.7600964061        5.4328119430
  H        19.5263733231       10.7136557424        6.0920592342
  H        10.0184557937       10.7580083036        7.7986754096
  H        15.2619702202        7.9672438832        5.8098164889
  H        14.1488943536       10.9680035381        8.2232266033
  H        12.2135787621       10.4420814673        6.8919380479
  H        12.3514074925        8.8242381380        7.0659941798
  H        17.7647763636        8.7289381658       10.6804062307
  H        14.7781138104        8.4281750261       11.5612369112
  H         8.0476730928       10.0949215739       11.3271091576
  H         7.3730444306       10.3122359203        9.5906811301
  H         8.1351855068        8.8469244744       10.0290839705
  H        10.3999121097       12.4323324026        9.8558332607
  H         8.7572884996       12.3129577166        9.0771365091
  H         8.8041179253       12.2652204040       10.8123124245
  H         8.1652256082        5.0937528284        7.5663177655
  H         8.2310057256        6.8568939183        7.2009806195
  H        11.8366956095        8.9947087808       11.9237373555
  H        12.0350278687       10.8340222170        9.3307146009
  C        14.4717053525       10.2609041879        5.5145694159
  H        20.1574097870        9.8617704657        8.3052054045
  H        10.9805175686        5.4663966354        9.8225748493
  H        15.1513134756       10.1781592133        4.7134908312
  H        13.5729638985        9.8403689660        5.2743907267
  H        14.3009893174       11.3141753722        5.6732633395
  H        10.0676925364       10.2188456520       10.6964022562
      57
 i =      272, time =      136.000, E =      -288.0038461144
  C        17.3532126248       10.4228415454        6.4539805818
  C        16.4243335047        9.9299145244        7.3295045830
  C        16.7648716286        9.5047974004        8.6513648169
  C        18.1457561870        9.4656826738        8.9902363817
  C        19.0961902326        9.9311691637        8.0530949301
  C        18.7573355433       10.3883937126        6.8038874961
  C        15.7625330073        9.0615788365        9.6074270042
  C        14.3592341800        9.1882628844        9.2985917372
  C        13.9958412727        9.9162064657        7.9981250321
  C        14.9608332758        9.5802973700        6.8236032724
  C        13.4668357049        8.7787114519       10.2465303598
  C        11.9648045387        8.8427358409        9.9320290076
  C        11.6891015578        9.8994905585        8.8494582539
  C        12.5615112536        9.7116425425        7.6176072357
  C        11.3440759557        7.4869189857        9.5503030172
  C        10.2226290262        7.4682854186        8.6829796118
  C         9.5425962896        8.6293940340        8.1914795718
  C        10.1943488066        9.9805516552        8.5695009879
  N         9.4561712887       10.5122459509        9.8773089558
  C         9.4220290960       11.9811542554        9.9241993824
  O        11.2570269344        9.2844674762       11.1628729508
  O        11.8183294638        6.4305381890       10.1373486211
  C         9.5970072147        6.1330317155        8.5475588695
  O         9.9873010286        5.1145437557        9.2700911485
  O         8.4161606424        8.6734060774        7.6657122610
  O        13.7373930818        8.3978903405       11.4914218452
  O        14.8320767716        8.1682830954        6.6370381487
  O        16.1723900766        8.6666537235       10.7889676871
  O        18.5947132579        8.9238798125       10.1587676627
  N         8.5555732395        6.0523146223        7.7174821254
  C         8.1489972191        9.9331373034       10.2335394721
  H        17.1543667936       10.7669435733        5.4291230169
  H        19.5317847590       10.7168622581        6.0863283076
  H        10.0191420262       10.7584069948        7.8171518330
  H        15.2709702906        7.9622737327        5.8056212674
  H        14.1509134928       10.9594021262        8.2204684132
  H        12.2096020236       10.4456778035        6.8850586326
  H        12.3601574101        8.8193284743        7.0654822181
  H        17.7802041127        8.7355712464       10.6665603046
  H        14.7776095650        8.4270575199       11.5736741258
  H         8.0502134952       10.1013862290       11.3194917121
  H         7.3747114724       10.3230488680        9.5827134474
  H         8.1364639408        8.8533153035       10.0284266552
  H        10.4039747836       12.4359282901        9.8604649985
  H         8.7639074410       12.3211018898        9.0874884492
  H         8.8106628081       12.2731149551       10.8081843787
  H         8.1702423350        5.0797641529        7.5675637973
  H         8.2167827049        6.8633244045        7.1931177212
  H        11.8268768413        8.9820659051       11.9190396223
  H        12.0410811899       10.8296918690        9.3319493308
  C        14.4715963186       10.2617947202        5.5165528640
  H        20.1604309383        9.8637869987        8.3025154615
  H        10.9776187415        5.4689660426        9.8197238671
  H        15.1533788027       10.1769225306        4.7141367155
  H        13.5720099335        9.8350295714        5.2703039451
  H        14.2967162855       11.3243152842        5.6797446056
  H        10.0536904175       10.2185248348       10.7002533828
      57
 i =      273, time =      136.500, E =      -288.0032529657
  C        17.3544891386       10.4228521372        6.4525812293
  C        16.4229624873        9.9305266756        7.3281853760
  C        16.7639563120        9.5086761853        8.6515830854
  C        18.1471103539        9.4645908338        8.9914082978
  C        19.0969719350        9.9287467289        8.0486630336
  C        18.7541487178       10.3841290721        6.8030493909
  C        15.7627067886        9.0650630255        9.6084850410
  C        14.3590154956        9.1868496124        9.2951468240
  C        13.9929258019        9.9173968869        7.9986826981
  C        14.9597429348        9.5835403771        6.8246448791
  C        13.4659404651        8.7797843103       10.2472445790
  C        11.9691864620        8.8428176087        9.9292449607
  C        11.6904359279        9.9002512798        8.8476545636
  C        12.5628131878        9.7101454575        7.6169623636
  C        11.3426470731        7.4840861071        9.5486251186
  C        10.2220436827        7.4684223981        8.6832885668
  C         9.5430948379        8.6231908074        8.1910672621
  C        10.1945582979        9.9818697022        8.5681826505
  N         9.4560246876       10.5133259043        9.8797016989
  C         9.4253673900       11.9805591307        9.9266985481
  O        11.2588333665        9.2841337786       11.1633215623
  O        11.8212816777        6.4307642888       10.1377088835
  C         9.5961974314        6.1340524268        8.5474816825
  O         9.9902344817        5.1132193260        9.2715212914
  O         8.4136138211        8.6742081343        7.6627832160
  O        13.7339952947        8.4005798302       11.4898744248
  O        14.8312787052        8.1674413876        6.6385148346
  O        16.1730609275        8.6660792829       10.7881089348
  O        18.5942399838        8.9246220751       10.1607588372
  N         8.5528518951        6.0527877292        7.7185846282
  C         8.1479834312        9.9313229228       10.2302618264
  H        17.1599945264       10.7732375851        5.4265745159
  H        19.5360526538       10.7196946629        6.0816007386
  H        10.0190106240       10.7581888409        7.8352451136
  H        15.2806522841        7.9565579849        5.8006014327
  H        14.1531669578       10.9528813423        8.2178070101
  H        12.2062595773       10.4505780021        6.8782174956
  H        12.3691970208        8.8112275941        7.0650918002
  H        17.7936433342        8.7412924884       10.6543078553
  H        14.7765949321        8.4259412015       11.5853049753
  H         8.0514627213       10.1080783645       11.3108832692
  H         7.3753937805       10.3350325123        9.5751874307
  H         8.1382785463        8.8600640555       10.0286626929
  H        10.4085960097       12.4396451287        9.8655515560
  H         8.7721125261       12.3291138432        9.0982656427
  H         8.8193153999       12.2810403534       10.8038769078
  H         8.1759881454        5.0691635981        7.5691011289
  H         8.2026619105        6.8701670395        7.1857928772
  H        11.8162341011        8.9697446411       11.9135367849
  H        12.0464587959       10.8256134894        9.3327296474
  C        14.4718415657       10.2629640137        5.5190247022
  H        20.1627635205        9.8656974951        8.3003540300
  H        10.9733795483        5.4731178101        9.8156532162
  H        15.1577991733       10.1749628742        4.7123116823
  H        13.5655223442        9.8267731817        5.2641456608
  H        14.2925611430       11.3354006786        5.6862571753
  H        10.0404378850       10.2177053240       10.7024222899
      57
 i =      274, time =      137.000, E =      -288.0017137348
  C        17.3561399814       10.4228876028        6.4510201485
  C        16.4212368245        9.9310466741        7.3267344561
  C        16.7630746327        9.5125105758        8.6517548394
  C        18.1485346539        9.4634547142        8.9926045107
  C        19.0979836967        9.9262408623        8.0443578427
  C        18.7507521084       10.3799752593        6.8021055029
  C        15.7631018270        9.0685920998        9.6097375531
  C        14.3589172487        9.1854109575        9.2916872201
  C        13.9901375565        9.9183458509        7.9991987135
  C        14.9587158119        9.5868796664        6.8258015267
  C        13.4648449929        8.7809362897       10.2477662260
  C        11.9735671078        8.8428806063        9.9265462029
  C        11.6917807243        9.9010002142        8.8460812336
  C        12.5638405043        9.7088509811        7.6162358409
  C        11.3414013036        7.4811933838        9.5471330968
  C        10.2214161891        7.4682587146        8.6836517867
  C         9.5436504530        8.6172076366        8.1907461914
  C        10.1947463273        9.9831360444        8.5670725071
  N         9.4560314190       10.5143500112        9.8820885192
  C         9.4283204056       11.9801426865        9.9290866781
  O        11.2607272129        9.2836976366       11.1637470660
  O        11.8241352705        6.4311188278       10.1379535662
  C         9.5953982848        6.1351967312        8.5474789606
  O         9.9931831525        5.1119999607        9.2728262914
  O         8.4111141946        8.6749945266        7.6597711652
  O        13.7307022660        8.4032427877       11.4883730269
  O        14.8305515327        8.1665577603        6.6399856979
  O        16.1735649512        8.6655181421       10.7871346759
  O        18.5939730185        8.9255197663       10.1624879026
  N         8.5500608493        6.0528000164        7.7196489475
  C         8.1468744057        9.9294361730       10.2269454893
  H        17.1645966991       10.7788883619        5.4253236546
  H        19.5386645132       10.7219123631        6.0783140220
  H        10.0178740197       10.7580527898        7.8520581201
  H        15.2904037463        7.9504495181        5.7959164634
  H        14.1556702937       10.9490761704        8.2154113297
  H        12.2037870978       10.4561999745        6.8718653956
  H        12.3785077310        8.8003088172        7.0649800315
  H        17.8033959245        8.7456216099       10.6449227530
  H        14.7747968258        8.4248711218       11.5958598951
  H         8.0512927731       10.1149630207       11.3016207058
  H         7.3754109022       10.3478381396        9.5684165710
  H         8.1405573758        8.8665199909       10.0296257566
  H        10.4136108180       12.4432900910        9.8710780776
  H         8.7816472313       12.3369932459        9.1090324257
  H         8.8298169016       12.2889657514       10.7998165000
  H         8.1825550502        5.0624770825        7.5709710139
  H         8.1891341783        6.8765490463        7.1796799070
  H        11.8052154211        8.9575396378       11.9078077376
  H        12.0511421360       10.8219430837        9.3330551545
  C        14.4723648223       10.2644263782        5.5219260343
  H        20.1642796843        9.8674878273        8.2986441953
  H        10.9678828444        5.4786456702        9.8104623553
  H        15.1642104095       10.1724209428        4.7084731532
  H        13.5546454816        9.8162067809        5.2562612157
  H        14.2886443382       11.3465626577        5.6925816550
  H        10.0283604614       10.2162936354       10.7031763969
      57
 i =      275, time =      137.500, E =      -287.9997705765
  C        17.3581205792       10.4229425996        6.4493034900
  C        16.4191821836        9.9314820577        7.3251630778
  C        16.7622507477        9.5162797852        8.6518817247
  C        18.1500169870        9.4622985403        8.9937811138
  C        19.0992141010        9.9236462865        8.0402450440
  C        18.7472194786       10.3759778725        6.8010155322
  C        15.7637023590        9.0721398554        9.6111720644
  C        14.3589321356        9.1839521667        9.2882619173
  C        13.9875112988        9.9190226352        7.9996591926
  C        14.9577558443        9.5902722026        6.8270606912
  C        13.4635866254        8.7821692018       10.2480577900
  C        11.9778853785        8.8429165395        9.9239510388
  C        11.6931255210        9.9017189955        8.8447467615
  C        12.5645573704        9.7077665355        7.6153731739
  C        11.3403865925        7.4782824617        9.5458556299
  C        10.2207457312        7.4677675975        8.6840539507
  C         9.5442102054        8.6115397039        8.1905029669
  C        10.1949308386        9.9842658270        8.5662500762
  N         9.4561715245       10.5153099466        9.8844285739
  C         9.4309455086       11.9799161935        9.9313585524
  O        11.2626668821        9.2831782587       11.1640991251
  O        11.8268662580        6.4316046263       10.1380735505
  C         9.5946150676        6.1364379164        8.5475409283
  O         9.9961138103        5.1109111829        9.2739908965
  O         8.4087037192        8.6757507122        7.6567032695
  O        13.7275429292        8.4058626873       11.4869472591
  O        14.8299325232        8.1656287444        6.6413830554
  O        16.1738993926        8.6649761187       10.7860489808
  O        18.5940062479        8.9265881601       10.1638909199
  N         8.5471959797        6.0523848136        7.7206414699
  C         8.1456495203        9.9275848080       10.2235670316
  H        17.1681329089       10.7838213310        5.4254346334
  H        19.5392362521       10.7233236487        6.0767858285
  H        10.0155639747       10.7586973680        7.8666701819
  H        15.2996176025        7.9443091658        5.7926272963
  H        14.1584011150       10.9483890741        8.2134115358
  H        12.2023946939       10.4619572610        6.8664251238
  H        12.3880521150        8.7871787612        7.0653790818
  H        17.8079790957        8.7481478775       10.6394888488
  H        14.7719929030        8.4238921638       11.6050665445
  H         8.0496018944       10.1219886014       11.2921171417
  H         7.3750985745       10.3610357479        9.5627240998
  H         8.1432092916        8.8719826113       10.0311294937
  H        10.4188007006       12.4466405110        9.8770003915
  H         8.7921504530       12.3447457103        9.1192561902
  H         8.8418024431       12.2968550256       10.7964936337
  H         8.1898835212        5.0599283339        7.5731599770
  H         8.1766870614        6.8817109287        7.1753794943
  H        11.7943361730        8.9452478481       11.9025040816
  H        12.0551108369       10.8188516843        9.3329390142
  C        14.4730669638       10.2661641938        5.5251571278
  H        20.1649201098        9.8691358148        8.2973213693
  H        10.9612618371        5.4852786553        9.8043019557
  H        15.1720458918       10.1694687988        4.7032870190
  H        13.5409983543        9.8042025797        5.2471624536
  H        14.2850903772       11.3569601607        5.6984858930
  H        10.0179232353       10.2141996350       10.7028562669
      57
 i =      276, time =      138.000, E =      -287.9981306037
  C        17.3604284060       10.4230089870        6.4474045964
  C        16.4167786061        9.9318518547        7.3234437863
  C        16.7614860299        9.5200550414        8.6519679376
  C        18.1515821084        9.4611167776        8.9949262730
  C        19.1006746503        9.9208963545        8.0362849720
  C        18.7435310054       10.3720786429        6.7997270838
  C        15.7645076663        9.0757686060        9.6128050404
  C        14.3590530989        9.1824436052        9.2848361629
  C        13.9850193299        9.9194363349        8.0000669939
  C        14.9568430482        9.5937577340        6.8284399291
  C        13.4621726004        8.7835144024       10.2480900878
  C        11.9821857364        8.8429188561        9.9214140150
  C        11.6944913522        9.9024081328        8.8436252184
  C        12.5649498339        9.7068583975        7.6143021243
  C        11.3396230741        7.4753249743        9.5447876405
  C        10.2200165518        7.4669131674        8.6844901947
  C         9.5447348771        8.6061402963        8.1903186023
  C        10.1951316761        9.9852104969        8.5657641513
  N         9.4564269369       10.5162220134        9.8867363048
  C         9.4333723928       11.9798808989        9.9335660974
  O        11.2646601943        9.2825831184       11.1643378251
  O        11.8295182859        6.4322356310       10.1380635837
  C         9.5938314479        6.1377794806        8.5476571500
  O         9.9990648204        5.1099516072        9.2750286404
  O         8.4063651007        8.6764813374        7.6535315937
  O        13.7244661175        8.4084882220       11.4855895826
  O        14.8294380850        8.1646307970        6.6426861599
  O        16.1740718373        8.6644445379       10.7848324123
  O        18.5943954702        8.9278591498       10.1649633565
  N         8.5441965752        6.0515751819        7.7215648965
  C         8.1442605618        9.9258285912       10.2200225678
  H        17.1706475235       10.7881166987        5.4268810729
  H        19.5375349308       10.7238303866        6.0771657038
  H        10.0118855243       10.7607412553        7.8786333888
  H        15.3080057092        7.9383047286        5.7915120054
  H        14.1613653829       10.9509235707        8.2118324120
  H        12.2022174021       10.4674550587        6.8621142680
  H        12.3980295544        8.7722447247        7.0665750875
  H        17.8066216641        8.7486858148       10.6385166756
  H        14.7679398379        8.4230198110       11.6129157773
  H         8.0462662292       10.1292806398       11.2825631897
  H         7.3747659873       10.3745075704        9.5582563612
  H         8.1462020848        8.8759203575       10.0330276914
  H        10.4240647576       12.4495506534        9.8834110165
  H         8.8034755830       12.3525946001        9.1286246130
  H         8.8551659778       12.3048822800       10.7943391885
  H         8.1979792467        5.0613805540        7.5756617172
  H         8.1654323106        6.8851854098        7.1732679104
  H        11.7838207028        8.9323514306       11.8981291843
  H        12.0584494778       10.8164303674        9.3323992127
  C        14.4738643149       10.2681853578        5.5286812045
  H        20.1647139707        9.8706572118        8.2963002441
  H        10.9535072412        5.4928745198        9.7971951291
  H        15.1808324407       10.1662167149        4.6973971228
  H        13.5260016306        9.7914230014        5.2371984807
  H        14.2819223176       11.3661173912        5.7039020529
  H        10.0093180024       10.2112832901       10.7018316727
      57
 i =      277, time =      138.500, E =      -287.9973095962
  C        17.3629970789       10.4230728365        6.4453546677
  C        16.4140700306        9.9321639781        7.3215939751
  C        16.7608015440        9.5238019672        8.6520140069
  C        18.1532129533        9.4599346587        8.9959991678
  C        19.1023339772        9.9179998416        8.0325466856
  C        18.7397593555       10.3683238645        6.7982344722
  C        15.7654993678        9.0794434454        9.6146040588
  C        14.3592723708        9.1808975220        9.2814712581
  C        13.9827089054        9.9196029047        8.0004180052
  C        14.9559835559        9.5972807542        6.8299205686
  C        13.4606468079        8.7849677288       10.2478279613
  C        11.9863921403        8.8428810511        9.9189612414
  C        11.6958603838        9.9030500205        8.8427252945
  C        12.5649918572        9.7061106057        7.6129828974
  C        11.3391550950        7.4723747947        9.5439559994
  C        10.2192333482        7.4656783800        8.6849448662
  C         9.5451703032        8.6011161319        8.1901814606
  C        10.1953588638        9.9859077930        8.5656672312
  N         9.4567750425       10.5170764041        9.8889612746
  C         9.4356612875       11.9800396743        9.9357001819
  O        11.2666657967        9.2819332635       11.1644206888
  O        11.8320598270        6.4330106188       10.1379167433
  C         9.5930506882        6.1391895655        8.5478133009
  O        10.0019920852        5.1091489704        9.2759211711
  O         8.4041476966        8.6771705478        7.6502942617
  O        13.7215052557        8.4110939369       11.4843295567
  O        14.8290939731        8.1635703298        6.6438508405
  O        16.1740836963        8.6639285819       10.7834998902
  O        18.5951391174        8.9293208480       10.1656974686
  N         8.5410966086        6.0504274593        7.7224075145
  C         8.1426984081        9.9242695571       10.2163084965
  H        17.1720898075       10.7917550306        5.4295333547
  H        19.5334649652       10.7233621984        6.0795022445
  H        10.0067680537       10.7645857666        7.8873038614
  H        15.3151469803        7.9327186033        5.7931888106
  H        14.1644468702       10.9564865799        8.2106939072
  H        12.2033749537       10.4722059826        6.8592115201
  H        12.4083611069        8.7563605258        7.0688508753
  H        17.7993059118        8.7472116111       10.6420555013
  H        14.7625348942        8.4222894940       11.6191936058
  H         8.0412399948       10.1367665880       11.2733980212
  H         7.3746891653       10.3877714625        9.5552528023
  H         8.1494224058        8.8777571810       10.0351475737
  H        10.4291687836       12.4517886312        9.8902245055
  H         8.8151572069       12.3605647073        9.1365457201
  H         8.8694474829       12.3130080053       10.7938599596
  H         8.2065296967        5.0664435733        7.5783592958
  H         8.1557405670        6.8865413585        7.1736981451
  H        11.7741189186        8.9186994416       11.8952355745
  H        12.0611400796       10.8148408315        9.3314627003
  C        14.4746632469       10.2704378625        5.5323637488
  H        20.1637501136        9.8720202331        8.2955432591
  H        10.9448254144        5.5010746641        9.7893666897
  H        15.1898371828       10.1628632141        4.6916306427
  H        13.5113990608        9.7788539415        5.2269834720
  H        14.2792426956       11.3734049193        5.7086254792
  H        10.0029801956       10.2074774074       10.7004906181
      57
 i =      278, time =      139.000, E =      -287.9973824583
  C        17.3657436348       10.4231164365        6.4432000236
  C        16.4111162171        9.9324273230        7.3196377325
  C        16.7602150374        9.5274788505        8.6520205438
  C        18.1548881259        9.4587775823        8.9969632620
  C        19.1041466240        9.9149769314        8.0290962003
  C        18.7359792786       10.3647577447        6.7965550306
  C        15.7666541624        9.0831227878        9.6165232210
  C        14.3595798579        9.1793312271        9.2782338127
  C        13.9806301124        9.9195645040        8.0007132374
  C        14.9551837214        9.6007781314        6.8314785053
  C        13.4590585460        8.7865189357       10.2472446840
  C        11.9904221224        8.8427988147        9.9166218842
  C        11.6972108320        9.9036292232        8.8420517824
  C        12.5646723422        9.7054976055        7.6113947138
  C        11.3390181078        7.4694919748        9.5433815517
  C        10.2184047315        7.4640605294        8.6854014307
  C         9.5454649113        8.5965724263        8.1900804604
  C        10.1956145862        9.9863233734        8.5659808524
  N         9.4571927708       10.5178621467        9.8910536104
  C         9.4378658700       11.9803890665        9.9377508517
  O        11.2686468820        9.2812477603       11.1643204956
  O        11.8344575179        6.4339226275       10.1376303472
  C         9.5922757430        6.1406319681        8.5479925054
  O        10.0048452893        5.1085290703        9.2766510931
  O         8.4021025232        8.6778026639        7.6470373810
  O        13.7186937435        8.4136483329       11.4831942148
  O        14.8289151704        8.1624614764        6.6448498509
  O        16.1739416823        8.6634330880       10.7820745101
  O        18.5961726548        8.9309419348       10.1661241614
  N         8.5379521746        6.0490166354        7.7231706760
  C         8.1409662201        9.9229927143       10.2124405008
  H        17.1724262826       10.7947560837        5.4331456186
  H        19.5271323612       10.7219351883        6.0836648070
  H        10.0002560002       10.7703095359        7.8923528583
  H        15.3207711921        7.9277686632        5.7979516249
  H        14.1674794395       10.9645465547        8.2099585063
  H        12.2059039361       10.4758134338        6.8578763119
  H        12.4189188043        8.7404384592        7.0724394075
  H        17.7869951650        8.7439685833       10.6494757725
  H        14.7557840877        8.4217277009       11.6237541301
  H         8.0345479489       10.1443469607       11.2650200433
  H         7.3750768081       10.4003472259        9.5538524058
  H         8.1527415474        8.8771303261       10.0373409372
  H        10.4339045323       12.4531487456        9.8973224554
  H         8.8267111823       12.3686641391        9.1424873331
  H         8.8841568691       12.3211673799       10.7954718698
  H         8.2150930557        5.0743389232        7.5810784806
  H         8.1478779723        6.8855611910        7.1768309794
  H        11.7655503375        8.9042525309       11.8941698291
  H        12.0631742411       10.8142102201        9.3301658470
  C        14.4753857575       10.2728557903        5.5360630622
  H        20.1622018986        9.8731919878        8.2950223041
  H        10.9354844427        5.5094763141        9.7810943169
  H        15.1983327033       10.1596115831        4.6867870356
  H        13.4987475132        9.7674093648        5.2171202169
  H        14.2771283646       11.3783660964        5.7124867539
  H         9.9992456041       10.2027638697       10.6991900608
      57
 i =      279, time =      139.500, E =      -287.9980650988
  C        17.3685737641       10.4231197160        6.4409975466
  C        16.4079887578        9.9326516043        7.3176042659
  C        16.7597392793        9.5310416726        8.6519885689
  C        18.1565837204        9.4576690211        8.9977890571
  C        19.1060565020        9.9118564956        8.0259892376
  C        18.7322612925       10.3614164636        6.7947279780
  C        15.7679448845        9.0867632641        9.6185058812
  C        14.3599637164        9.1777653498        9.2751893319
  C        13.9788298194        9.9193831127        8.0009580159
  C        14.9544489419        9.6041849778        6.8330862645
  C        13.4574592218        8.7881525894       10.2463251482
  C        11.9941948149        8.8426704646        9.9144242103
  C        11.6985193668        9.9041344359        8.8416039566
  C        12.5639982011        9.7049871147        7.6095392834
  C        11.3392351553        7.4667370160        9.5430760901
  C        10.2175424001        7.4620725613        8.6858434505
  C         9.5455733960        8.5926017776        8.1900056899
  C        10.1958919111        9.9864572573        8.5666910577
  N         9.4576594277       10.5185675042        9.8929714943
  C         9.4400268298       11.9809210163        9.9397097910
  O        11.2705764290        9.2805399790       11.1640308360
  O        11.8366803182        6.4349593376       10.1372068142
  C         9.5915089128        6.1420686007        8.5481765030
  O        10.0075724470        5.1081127205        9.2772040385
  O         8.4002774794        8.6783637641        7.6438105540
  O        13.7160600012        8.4161188018       11.4822047213
  O        14.8289037651        8.1613251711        6.6456758313
  O        16.1736583864        8.6629617991       10.7805857772
  O        18.5973876710        8.9326773637       10.1663030021
  N         8.5348362920        6.0474330423        7.7238694012
  C         8.1390797076        9.9220548103       10.2084529197
  H        17.1716495200       10.7971799633        5.4373766961
  H        19.5188483655       10.7196568986        6.0893443262
  H         9.9925216197       10.7776253464        7.8938234085
  H        15.3247908431        7.9235863576        5.8057437290
  H        14.1702668184       10.9743149965        8.2095442285
  H        12.2097486420       10.4780066843        6.8581277545
  H        12.4295323896        8.7253490568        7.0774857788
  H        17.7713380301        8.7394035854       10.6596542195
  H        14.7478105127        8.4213485307       11.6265416222
  H         8.0262908063       10.1518982058       11.2577323913
  H         7.3760472375       10.4118051580        9.5540677449
  H         8.1560226413        8.8739711973       10.0395012041
  H        10.4381199411       12.4534748318        9.9045627072
  H         8.8376992002       12.3768706843        9.1460594009
  H         8.8988290819       12.3292639465       10.7994281672
  H         8.2231341379        5.0839328596        7.5835995100
  H         8.1419735885        6.8822577335        7.1826154780
  H        11.7582468160        8.8891170199       11.8949913406
  H        12.0645556837       10.8146125941        9.3285499582
  C        14.4759747285       10.2753656790        5.5396448405
  H        20.1603113805        9.8741425131        8.2947171867
  H        10.9258010296        5.5176669176        9.7726904947
  H        15.2056796736       10.1566524668        4.6835494068
  H        13.4892789121        9.7578459998        5.2081446057
  H        14.2756205868       11.3807591767        5.7153684670
  H         9.9982939011       10.1971890148       10.6981983619
      57
 i =      280, time =      140.000, E =      -287.9989223123
  C        17.3714686066       10.4230613792        6.4387464469
  C        16.4046756137        9.9328528220        7.3154674681
  C        16.7593694188        9.5345474580        8.6519180995
  C        18.1583235362        9.4565983720        8.9984770711
  C        19.1080565908        9.9085835433        8.0231834825
  C        18.7285622627       10.3582328700        6.7927579256
  C        15.7693802221        9.0904258326        9.6205457223
  C        14.3604228833        9.1761779068        9.2723137587
  C        13.9772997800        9.9191245548        8.0011668136
  C        14.9537629812        9.6075346379        6.8347611700
  C        13.4558538499        8.7898966800       10.2450362410
  C        11.9977402246        8.8424927827        9.9123328235
  C        11.6997995153        9.9045730711        8.8413654596
  C        12.5629709106        9.7045298002        7.6073854290
  C        11.3398253794        7.4640908329        9.5430358258
  C        10.2166355233        7.4596814432        8.6862678269
  C         9.5454598663        8.5891722038        8.1899469630
  C        10.1961831944        9.9863424931        8.5677764559
  N         9.4581729188       10.5191989432        9.8947383677
  C         9.4422274011       11.9816431497        9.9416258779
  O        11.2724934860        9.2797949571       11.1635566677
  O        11.8387633751        6.4361344903       10.1366398650
  C         9.5907301224        6.1435021008        8.5483520821
  O        10.0101990431        5.1079049254        9.2775831209
  O         8.3986653875        8.6788574446        7.6405723553
  O        13.7135514124        8.4185432695       11.4813490230
  O        14.8290500535        8.1601554867        6.6463633450
  O        16.1732418576        8.6625038929       10.7790244214
  O        18.5986958582        8.9345266817       10.1663084470
  N         8.5317449849        6.0457284955        7.7245504481
  C         8.1370107629        9.9214568372       10.2042826213
  H        17.1697454591       10.7991820090        5.4419508800
  H        19.5088549134       10.7166469686        6.0962505739
  H         9.9836206769       10.7861449430        7.8921014774
  H        15.3274085168        7.9200958355        5.8164226020
  H        14.1726818845       10.9851578513        8.2093359201
  H        12.2148884813       10.4787036128        6.8598670961
  H        12.4403015168        8.7114304604        7.0841898551
  H        17.7537538417        8.7339198618       10.6715689896
  H        14.7386214084        8.4211442236       11.6276532405
  H         8.0163873100       10.1594891285       11.2515151202
  H         7.3776529496       10.4221101839        9.5558049786
  H         8.1592184480        8.8684096075       10.0416310207
  H        10.4418493614       12.4526690618        9.9119961000
  H         8.8480862268       12.3853511316        9.1471439395
  H         8.9134831463       12.3373919546       10.8059135090
  H         8.2302902254        5.0941136890        7.5857431635
  H         8.1378627496        6.8767507308        7.1909897195
  H        11.7519494250        8.8731193521       11.8975003652
  H        12.0653301425       10.8160834718        9.3266062353
  C        14.4764093073       10.2779631628        5.5430920594
  H        20.1583071069        9.8748715364        8.2946075859
  H        10.9158433645        5.5254813716        9.7642430114
  H        15.2115742038       10.1540709931        4.6823583496
  H        13.4836193166        9.7504779815        5.2002510114
  H        14.2746852217       11.3806080385        5.7172818887
  H        10.0001276300       10.1907027224       10.6976287366
      57
 i =      281, time =      140.500, E =      -287.9995160962
  C        17.3743564994       10.4229188823        6.4364862062
  C        16.4012213268        9.9330423314        7.3132381596
  C        16.7591072213        9.5379896084        8.6518089008
  C        18.1601017959        9.4555729470        8.9990167327
  C        19.1101043772        9.9051599820        8.0206869884
  C        18.7248969305       10.3551930607        6.7906951893
  C        15.7709477815        9.0941080728        9.6225983394
  C        14.3609507128        9.1745761108        9.2696354344
  C        13.9760621687        9.9188586620        8.0013499447
  C        14.9531225736        9.6108011499        6.8364924721
  C        13.4542740905        8.7917490029       10.2433643430
  C        12.0010224413        8.8422660562        9.9103512299
  C        11.7010411831        9.9049471313        8.8413283649
  C        12.5616116891        9.7040850620        7.6049501676
  C        11.3407994598        7.4615832353        9.5432589233
  C        10.2156896040        7.4568938186        8.6866643285
  C         9.5450901163        8.5863178603        8.1898977935
  C        10.1964687410        9.9860283499        8.5691873972
  N         9.4587295927       10.5197470360        9.8963531734
  C         9.4444917706       11.9825592607        9.9435138163
  O        11.2744121131        9.2790017406       11.1629222980
  O        11.8407036147        6.4374421066       10.1359320891
  C         9.5899323066        6.1449097706        8.5485028523
  O        10.0127011093        5.1079168304        9.2777808162
  O         8.3972911804        8.6792778519        7.6373384808
  O        13.7111568118        8.4209160097       11.4806293210
  O        14.8293354022        8.1589714582        6.6469480246
  O        16.1727061400        8.6620561483       10.7774090350
  O        18.5999939668        8.9364605873       10.1662070623
  N         8.5287383769        6.0439801976        7.7252582824
  C         8.1347714544        9.9211935661       10.1999505339
  H        17.1667146565       10.8008852963        5.4464947938
  H        19.4976700217       10.7131269585        6.1038818251
  H         9.9738146266       10.7951402414        7.8877290101
  H        15.3289113603        7.9172156191        5.8294587674
  H        14.1745484425       10.9962464655        8.2092238112
  H        12.2211830088       10.4778893843        6.8628908214
  H        12.4511124521        8.6991807622        7.0925935535
  H        17.7358115765        8.7279960770       10.6840569987
  H        14.7284632056        8.4211056425       11.6271807326
  H         8.0049289474       10.1670311360       11.2463707576
  H         7.3798443280       10.4310850136        9.5588785334
  H         8.1622184325        8.8608632385       10.0437359522
  H        10.4451160130       12.4506628207        9.9195380076
  H         8.8577446936       12.3940727582        9.1457177139
  H         8.9279571443       12.3454555854       10.8148798857
  H         8.2360251865        5.1034569642        7.5872651888
  H         8.1353854946        6.8693854509        7.2016588838
  H        11.7463946985        8.8564847586       11.9012643416
  H        12.0655107145       10.8186147788        9.3243432716
  C        14.4766724063       10.2805987054        5.5463394686
  H        20.1564687084        9.8753620214        8.2946862834
  H        10.9058686989        5.5326288850        9.7559952965
  H        15.2157012415       10.1519857828        4.6835787762
  H        13.4823049653        9.7456587636        5.1937218107
  H        14.2742903492       11.3780502895        5.7182186927
  H        10.0046539321       10.1834056387       10.6974796074
      57
 i =      282, time =      141.000, E =      -287.9995506724
  C        17.3771859607       10.4226687086        6.4342372743
  C        16.3976447728        9.9332322891        7.3109111817
  C        16.7589505286        9.5413887037        8.6516592030
  C        18.1619269951        9.4545904646        8.9994049000
  C        19.1121733701        9.9015625733        8.0184827067
  C        18.7212437912       10.3522529785        6.7885858658
  C        15.7726481848        9.0978373225        9.6246335081
  C        14.3615457234        9.1729560549        9.2671589505
  C        13.9751255003        9.9186492649        8.0015185909
  C        14.9525191076        9.6139857422        6.8382831378
  C        13.4527374141        8.7937202098       10.2412879581
  C        12.0040338955        8.8419902543        9.9084664713
  C        11.7022437402        9.9052655097        8.8414839033
  C        12.5599401398        9.7036087566        7.6022480584
  C        11.3421689428        7.4592235332        9.5437406514
  C        10.2147035841        7.4537014475        8.6870263897
  C         9.5444330713        8.5840430652        8.1898542579
  C        10.1967256086        9.9855729799        8.5708746143
  N         9.4593363517       10.5202036608        9.8978371575
  C         9.4468411994       11.9836860359        9.9454035312
  O        11.2763676532        9.2781365340       11.1621578045
  O        11.8425152821        6.4388845087       10.1350824066
  C         9.5891019661        6.1462797664        8.5486141148
  O        10.0150736987        5.1081572092        9.2777911005
  O         8.3961671410        8.6796233924        7.6340988033
  O        13.7088394894        8.4232506422       11.4800376561
  O        14.8297334192        8.1577877920        6.6474857325
  O        16.1720622982        8.6616111870       10.7757468115
  O        18.6012051235        8.9384689146       10.1660547074
  N         8.5258578239        6.0422385610        7.7260512966
  C         8.1323636240        9.9212368080       10.1954579062
  H        17.1625447572       10.8024285751        5.4506748508
  H        19.4858463753       10.7093494897        6.1116955088
  H         9.9633402281       10.8038346011        7.8813318685
  H        15.3297616678        7.9147582560        5.8441763252
  H        14.1757194115       11.0068743073        8.2091059620
  H        12.2284845690       10.4756576602        6.8669121306
  H        12.4619142279        8.6888796339        7.1027270856
  H        17.7186608181        8.7220194531       10.6961913475
  H        14.7176150252        8.4212148122       11.6252601476
  H         7.9919518991       10.1744710728       11.2421544008
  H         7.3825018607       10.4386946770        9.5630336399
  H         8.1649303632        8.8518867991       10.0458674248
  H        10.4480338313       12.4474124812        9.9271565449
  H         8.8667321503       12.4030086764        9.1419240997
  H         8.9422825270       12.3533733971       10.8261721579
  H         8.2398710411        5.1106121289        7.5879376271
  H         8.1342502796        6.8606345335        7.2142711176
  H        11.7411868952        8.8394144970       11.9057224276
  H        12.0651062569       10.8221754467        9.3217416948
  C        14.4767613625       10.2832418066        5.5493635717
  H        20.1550585833        9.8756025096        8.2949485280
  H        10.8960725256        5.5389042101        9.7481288688
  H        15.2179092829       10.1504769268        4.6874383450
  H        13.4856124053        9.7435740357        5.1887144540
  H        14.2743729067       11.3733702212        5.7182132904
  H        10.0116957520       10.1753956927       10.6976232019
      57
 i =      283, time =      141.500, E =      -287.9989509983
  C        17.3798723771       10.4222907217        6.4320402702
  C        16.3940035826        9.9334319370        7.3085077577
  C        16.7588984936        9.5447285751        8.6514677467
  C        18.1637882005        9.4536585398        8.9996351805
  C        19.1142170045        9.8978070856        8.0165750883
  C        18.7176155439       10.3493960219        6.7865071952
  C        15.7744650252        9.1016012903        9.6265985893
  C        14.3622016781        9.1713327982        9.2649136530
  C        13.9745055790        9.9185551318        8.0016807418
  C        14.9519504568        9.6170562681        6.8401171988
  C        13.4512762734        8.7957985480       10.2388114544
  C        12.0067354514        8.8416695708        9.9066857071
  C        11.7033929826        9.9055370485        8.8418221749
  C        12.5580001918        9.7030623009        7.5993372131
  C        11.3439265244        7.4570463992        9.5444679628
  C        10.2136878390        7.4501353631        8.6873429383
  C         9.5434687429        8.5823730378        8.1898166581
  C        10.1969245185        9.9850415450        8.5727686731
  N         9.4599988886       10.5205528234        9.8992024863
  C         9.4492539086       11.9850344087        9.9473043551
  O        11.2783772547        9.2771804129       11.1613058934
  O        11.8441943458        6.4404473247       10.1341001063
  C         9.5882354697        6.1475841657        8.5486702608
  O        10.0172844403        5.1086311117        9.2776071645
  O         8.3953171815        8.6798890061        7.6308774306
  O        13.7065814256        8.4255363084       11.4795686447
  O        14.8302049833        8.1566364721        6.6480395026
  O        16.1713281794        8.6611661053       10.7740631548
  O        18.6022578551        8.9405251225       10.1658968222
  N         8.5231764209        6.0405450119        7.7269850085
  C         8.1298209058        9.9215444382       10.1908668931
  H        17.1572776966       10.8039228111        5.4541455268
  H        19.4741504494       10.7056507228        6.1189950749
  H         9.9525693752       10.8113353486        7.8736317959
  H        15.3305568129        7.9124896085        5.8595393804
  H        14.1760543430       11.0162995695        8.2088986755
  H        12.2365201770       10.4722306460        6.8715046145
  H        12.4725214386        8.6808000313        7.1144457292
  H        17.7033280512        8.7163773222       10.7070906249
  H        14.7065783257        8.4214458290       11.6220785861
  H         7.9776569749       10.1816540918       11.2386809648
  H         7.3853990870       10.4448870755        9.5678916817
  H         8.1672269256        8.8422498600       10.0480686286
  H        10.4507426185       12.4429411432        9.9347333564
  H         8.8751035624       12.4119765160        9.1360975158
  H         8.9564038396       12.3609341435       10.8393684338
  H         8.2413942797        5.1143444531        7.5875565046
  H         8.1340763343        6.8512446297        7.2282209502
  H        11.7359588446        8.8223545636       11.9101972612
  H        12.0641212562       10.8266617487        9.3187992802
  C        14.4766820793       10.2858320087        5.5521233653
  H        20.1543301968        9.8755792928        8.2953839598
  H        10.8867689179        5.5440653831        9.7409099420
  H        15.2181454121       10.1496208497        4.6939906308
  H        13.4935790233        9.7443249719        5.1853766668
  H        14.2748446226       11.3670493757        5.7173279782
  H        10.0209133143       10.1668989555       10.6978324832
      57
 i =      284, time =      142.000, E =      -287.9978666795
  C        17.3823398759       10.4217672951        6.4299209458
  C        16.3903439262        9.9336500764        7.3060436366
  C        16.7589487810        9.5480049588        8.6512320248
  C        18.1656800628        9.4527807525        8.9997041111
  C        19.1162003355        9.8938990686        8.0149568775
  C        18.7140110459       10.3465930104        6.7845326538
  C        15.7763870184        9.1053996212        9.6284495564
  C        14.3629154576        9.1697176081        9.2629159056
  C        13.9742083484        9.9186234310        8.0018433144
  C        14.9514121072        9.6199932470        6.8419842516
  C        13.4499155093        8.7979763079       10.2359405833
  C        12.0091024086        8.8413089364        9.9050086473
  C        11.7044785184        9.9057751494        8.8423321115
  C        12.5558382885        9.7024077398        7.5962823097
  C        11.3460603961        7.4550772203        9.5454234163
  C        10.2126504667        7.4462254275        8.6876049294
  C         9.5421830101        8.5813149326        8.1897880846
  C        10.1970361214        9.9844939188        8.5748067527
  N         9.4607278799       10.5207793783        9.9004716279
  C         9.4517019383       11.9866212924        9.9492310257
  O        11.2804638013        9.2761110380       11.1604068870
  O        11.8457459099        6.4421180394       10.1329943642
  C         9.5873269993        6.1487989674        8.5486575666
  O        10.0193095013        5.1093402578        9.2772234316
  O         8.3947577835        8.6800717728        7.6276866600
  O        13.7043506841        8.4277713418       11.4792103853
  O        14.8307054795        8.1555484436        6.6486820883
  O        16.1705197000        8.6607164629       10.7723778446
  O        18.6031033442        8.9426135812       10.1657673273
  N         8.5207507715        6.0388925744        7.7281173585
  C         8.1271752601        9.9220640331       10.1862363950
  H        17.1509696031       10.8054605766        5.4566476346
  H        19.4633395769       10.7023716497        6.1250939481
  H         9.9418409663       10.8168481192        7.8653094544
  H        15.3320019443        7.9101125734        5.8744292186
  H        14.1754511889       11.0239394644        8.2085407155
  H        12.2449932785       10.4679327939        6.8761629553
  H        12.4827728444        8.6750327673        7.1275590103
  H        17.6904912261        8.7113674277       10.7161017239
  H        14.6959134028        8.4217663205       11.6178500874
  H         7.9622400637       10.1884374543       11.2356814150
  H         7.3882479073       10.4497132530        9.5730127917
  H         8.1689912753        8.8327427800       10.0503898832
  H        10.4534416473       12.4373029029        9.9421731635
  H         8.8830224509       12.4207752842        9.1287024060
  H         8.9703616771       12.3679246672       10.8539538880
  H         8.2403415443        5.1138975815        7.5859986631
  H         8.1343811586        6.8420993436        7.2428401322
  H        11.7303483729        8.8057085554       11.9140377045
  H        12.0625581138       10.8319416020        9.3155006440
  C        14.4764514361       10.2883180218        5.5546065066
  H        20.1544781366        9.8752826364        8.2959728010
  H        10.8782399617        5.5479382757        9.7345656748
  H        15.2165116960       10.1494604176        4.7031376777
  H        13.5060013645        9.7478658996        5.1837541564
  H        14.2755911064       11.3597054849        5.7156600013
  H        10.0319048265       10.1581473729       10.6978216894
      57
 i =      285, time =      142.500, E =      -287.9966376454
  C        17.3844958134       10.4210894580        6.4279104002
  C        16.3867377863        9.9338925471        7.3035548267
  C        16.7590982790        9.5511906349        8.6509504663
  C        18.1675825188        9.4519666036        8.9996086441
  C        19.1180812694        9.8898740046        8.0136291896
  C        18.7104589905       10.3438357603        6.7827457050
  C        15.7783880586        9.1092033896        9.6301329366
  C        14.3636801113        9.1681349855        9.2611906842
  C        13.9742344283        9.9188878302        8.0020101872
  C        14.9509031807        9.6227585836        6.8438599558
  C        13.4486866917        8.8002273203       10.2327111951
  C        12.0110982904        8.8409174339        9.9034457946
  C        11.7054819143        9.9059942211        8.8429968386
  C        12.5535225680        9.7016166322        7.5931827215
  C        11.3485339671        7.4533535191        9.5465762193
  C        10.2116079669        7.4420397548        8.6878024601
  C         9.5405804849        8.5808718363        8.1897750084
  C        10.1970314846        9.9839848874        8.5769165029
  N         9.4615294613       10.5208675985        9.9016601093
  C         9.4541316303       11.9884509530        9.9511828247
  O        11.2826316581        9.2749164137       11.1595030753
  O        11.8471670654        6.4438692169       10.1317854098
  C         9.5863787524        6.1498909447        8.5485648488
  O        10.0211121392        5.1102768330        9.2766390566
  O         8.3945045722        8.6801685252        7.6245602110
  O        13.7021278317        8.4299395425       11.4789492595
  O        14.8311852149        8.1545623717        6.6494801258
  O        16.1696580292        8.6602614385       10.7707217490
  O        18.6037027345        8.9447072773       10.1656917407
  N         8.5186414431        6.0372365189        7.7294912387
  C         8.1244823676        9.9227352619       10.1816665295
  H        17.1437575515       10.8070876266        5.4580064694
  H        19.4541924635       10.6998538931        6.1293226858
  H         9.9315493517       10.8196749551        7.8570366036
  H        15.3348083107        7.9073357249        5.8876367547
  H        14.1738525274       11.0293076828        8.2079995249
  H        12.2535141189       10.4632062709        6.8802845062
  H        12.4924282031        8.6715538644        7.1417088713
  H        17.6806834523        8.7072556415       10.7226854768
  H        14.6863087222        8.4221365777       11.6128367131
  H         7.9460417375       10.1946277168       11.2328703979
  H         7.3906916623       10.4532596523        9.5778696472
  H         8.1701018920        8.8241942690       10.0528527241
  H        10.4563428424       12.4306302705        9.9493280911
  H         8.8906427926       12.4291138935        9.1203531867
  H         8.9841177390       12.3740741204       10.8692285716
  H         8.2366860617        5.1091451837        7.5832620160
  H         8.1346189471        6.8342496429        7.2573039688
  H        11.7240990094        8.7899686858       11.9166509588
  H        12.0604330610       10.8378116726        9.3118542987
  C        14.4760988145       10.2906348897        5.5568030101
  H        20.1556175956        9.8747082952        8.2966756141
  H        10.8708152794        5.5503741967        9.7293442187
  H        15.2132744539       10.1500079905        4.7145464033
  H        13.5223210768        9.7539727934        5.1838075351
  H        14.2764724891       11.3521267582        5.7133488108
  H        10.0441328527       10.1494496705       10.6972907225
      57
 i =      286, time =      143.000, E =      -287.9956645762
  C        17.3862634683       10.4202522059        6.4260180495
  C        16.3832379001        9.9341645856        7.3010679409
  C        16.7593437949        9.5542748057        8.6506198520
  C        18.1694830552        9.4512210303        8.9993471395
  C        19.1198364467        9.8857511079        8.0125822678
  C        18.7069810764       10.3411079494        6.7812072154
  C        15.7804494290        9.1129996888        9.6316103205
  C        14.3644932478        9.1666030735        9.2597464885
  C        13.9745744505        9.9193674697        8.0021840432
  C        14.9504199998        9.6253313061        6.8457281014
  C        13.4476109516        8.8025326698       10.2291564595
  C        12.0127050070        8.8405039777        9.9019983171
  C        11.7063898831        9.9062115036        8.8437991118
  C        12.5511144978        9.7006663513        7.5901313526
  C        11.3513102252        7.4519004089        9.5478936151
  C        10.2105726315        7.4376386509        8.6879282190
  C         9.5386709258        8.5810279910        8.1897868661
  C        10.1968855268        9.9835541441        8.5790429499
  N         9.4624115294       10.5208059420        9.9027886455
  C         9.4564993592       11.9905299209        9.9531659375
  O        11.2848895327        9.2735851278       11.1586245283
  O        11.8484658179        6.4456781054       10.1304912456
  C         9.5853905623        6.1508327734        8.5483840453
  O        10.0226686745        5.1114313173        9.2758546231
  O         8.3945639508        8.6801783700        7.6215146058
  O        13.6998835586        8.4320369643       11.4787663732
  O        14.8316033763        8.1537071407        6.6504889488
  O        16.1687594041        8.6597988761       10.7691157953
  O        18.6040350714        8.9467919074       10.1656872721
  N         8.5168776957        6.0354817418        7.7311400173
  C         8.1217874145        9.9235017183       10.1772380157
  H        17.1357906736       10.8088126808        5.4581833305
  H        19.4472753095       10.6983497845        6.1311960826
  H         9.9219961293       10.8193302961        7.8493420788
  H        15.3395794568        7.9039091163        5.8982417296
  H        14.1712442134       11.0321305604        8.2072689574
  H        12.2617247049       10.4585187754        6.8832722922
  H        12.5012996028        8.6701482793        7.1565343139
  H        17.6741852492        8.7042180285       10.7265161691
  H        14.6783840700        8.4225160770       11.6072799676
  H         7.9293537112       10.2000757149       11.2299453906
  H         7.3923733025       10.4556911510        9.5819443821
  H         8.1704624848        8.8172857970       10.0554693493
  H        10.4596794534       12.4230616698        9.9560908296
  H         8.8981699197       12.4367433859        9.1116728455
  H         8.9976962890       12.3791624354       10.8845356037
  H         8.2306317199        5.1006310169        7.5794618154
  H         8.1342508001        6.8286764553        7.2708914311
  H        11.7170216947        8.7754776320       11.9176068168
  H        12.0577625256       10.8440699034        9.3078594817
  C        14.4756641118       10.2927400367        5.5587370408
  H        20.1577682799        9.8738543389        8.2974375545
  H        10.8647499538        5.5513022751        9.7254234650
  H        15.2088468582       10.1512398487        4.7277552015
  H        13.5417510602        9.7622655761        5.1853758609
  H        14.2773430519       11.3451265697        5.7105487748
  H        10.0570859557       10.1410660161       10.6959706561
      57
 i =      287, time =      143.500, E =      -287.9952809545
  C        17.3875784162       10.4192529788        6.4242343563
  C        16.3798795469        9.9344708968        7.2986009981
  C        16.7596837441        9.5572601852        8.6502348707
  C        18.1713754160        9.4505459692        8.9989165850
  C        19.1214595208        9.8815337278        8.0118009517
  C        18.7035998571       10.3383908367        6.7799520629
  C        15.7825596694        9.1167893424        9.6328563989
  C        14.3653575212        9.1651348425        9.2585796256
  C        13.9752137617        9.9200692103        8.0023663906
  C        14.9499569045        9.6277041121        6.8475798669
  C        13.4467011296        8.8048806823       10.2253033640
  C        12.0139169946        8.8400768583        9.9006604634
  C        11.7071924839        9.9064456448        8.8447229091
  C        12.5486648744        9.6995427358        7.5872099717
  C        11.3543559056        7.4507343860        9.5493431611
  C        10.2095531497        7.4330724333        8.6879756028
  C         9.5364660098        8.5817576058        8.1898374563
  C        10.1965764761        9.9832258975        8.5811495672
  N         9.4633827230       10.5205862839        9.9038792130
  C         9.4587757458       11.9928667470        9.9551926329
  O        11.2872498148        9.2721069304       11.1577876038
  O        11.8496578940        6.4475271791       10.1291267550
  C         9.5843613922        6.1516007825        8.5481090984
  O        10.0239649868        5.1127948163        9.2748708953
  O         8.3949367085        8.6801015976        7.6185511613
  O        13.6975847530        8.4340697191       11.4786407632
  O        14.8319354376        8.1529995928        6.6517429022
  O        16.1678342296        8.6593258141       10.7675714549
  O        18.6040908483        8.9488640488       10.1657653636
  N         8.5154594752        6.0335038433        7.7330840061
  C         8.1191227232        9.9243176086       10.1730100512
  H        17.1272218924       10.8106063677        5.4572597148
  H        19.4428874475       10.6979926676        6.1304576987
  H         9.9133913008       10.8155172179        7.8426020407
  H        15.3467013670        7.8996833407        5.9057596145
  H        14.1676421875       11.0323175452        8.2063666701
  H        12.2693209592       10.4543057141        6.8845797559
  H        12.5092443708        8.6704495176        7.1716895584
  H        17.6711223577        8.7023615260       10.7274261698
  H        14.6726346663        8.4228668780       11.6013737998
  H         7.9124029015       10.2046757694       11.2266203043
  H         7.3929666445       10.4572063735        9.5847593370
  H         8.1699981090        8.8125241538       10.0582398481
  H        10.4636835556       12.4147211494        9.9623896813
  H         8.9058241442       12.4434690276        9.1032354737
  H         9.0111560609       12.3830242238       10.8993079113
  H         8.2225425815        5.0893851008        7.5748027788
  H         8.1328234404        6.8261609577        7.2830687873
  H        11.7090004763        8.7624234831       11.9166489944
  H        12.0545594941       10.8505316404        9.3035078916
  C        14.4751970676       10.2946166380        5.5604628172
  H        20.1608637873        9.8727167803        8.2981894017
  H        10.8602274165        5.5507054028        9.7229184300
  H        15.2037598492       10.1531061314        4.7422118301
  H        13.5633075277        9.7722278270        5.1881868052
  H        14.2780660172       11.3394728450        5.7074101182
  H        10.0703151185       10.1331989124       10.6936458882
      57
 i =      288, time =      144.000, E =      -287.9955680454
  C        17.3883855203       10.4180887472        6.4225326305
  C        16.3766798185        9.9348162944        7.2961618847
  C        16.7601198032        9.5601634385        8.6497873559
  C        18.1732605127        9.4499409096        8.9983101768
  C        19.1229601283        9.8772058266        8.0112678290
  C        18.7003407183       10.3356642699        6.7789878469
  C        15.7847162149        9.1205886530        9.6338576037
  C        14.3662817396        9.1637379066        9.2576769888
  C        13.9761368488        9.9209907325        8.0025578193
  C        14.9495062221        9.6298820357        6.8494145754
  C        13.4459631498        8.8072688914       10.2211666633
  C        12.0147371360        8.8396432669        9.8994205605
  C        11.7078821766        9.9067160560        8.8457553772
  C        12.5462089774        9.6982415444        7.5844830181
  C        11.3576470864        7.4498663434        9.5508961569
  C        10.2085539037        7.4283759219        8.6879389001
  C         9.5339739266        8.5830330556        8.1899437890
  C        10.1960843986        9.9830099710        8.5832197265
  N         9.4644529514       10.5202026137        9.9049537618
  C         9.4609503567       11.9954749339        9.9572829472
  O        11.2897310695        9.2704711405       11.1569940323
  O        11.8507659317        6.4494056637       10.1277016815
  C         9.5832871745        6.1521738145        8.5477352557
  O        10.0249956363        5.1143632990        9.2736858792
  O         8.3956222851        8.6799383250        7.6156553214
  O        13.6951974181        8.4360540554       11.4785507459
  O        14.8321781072        8.1524430640        6.6532519760
  O        16.1668859970        8.6588382540       10.7660902486
  O        18.6038668006        8.9509313225       10.1659337873
  N         8.5143595142        6.0311719196        7.7353308049
  C         8.1165031871        9.9251528865       10.1690155332
  H        17.1181917078       10.8124076224        5.4554085334
  H        19.4410422187       10.6987849750        6.1270889113
  H         9.9058549147       10.8080838462        7.8370421202
  H        15.3562836146        7.8946430783        5.9102158007
  H        14.1630768696       11.0299304815        8.2053310221
  H        12.2760746583       10.4509119088        6.8837493531
  H        12.5161635877        8.6719741368        7.1868677571
  H        17.6715386933        8.7017423014       10.7253557194
  H        14.6693785001        8.4231566742       11.5952414042
  H         7.8953290942       10.2083658699       11.2226409008
  H         7.3922039297       10.4579962404        9.5859004009
  H         8.1686483596        8.8102394732       10.0611555821
  H        10.4685734854       12.4056936101        9.9681880624
  H         8.9138256788       12.4491597628        9.0955256044
  H         9.0245860824       12.3855486393       10.9131046265
  H         8.2128511819        5.0766703117        7.5695371218
  H         8.1300388828        6.8271600093        7.2935707039
  H        11.6999774605        8.7508324265       11.9136839543
  H        12.0508278568       10.8570473617        9.2987810944
  C        14.4747572815       10.2962788797        5.5620628243
  H        20.1647725835        9.8712843511        8.2988504578
  H        10.8573611271        5.5485941828        9.7218886058
  H        15.1986325142       10.1555427171        4.7573220234
  H        13.5858399972        9.7832270234        5.1918641087
  H        14.2785268590       11.3358217942        5.7040602254
  H        10.0834660937       10.1259852522       10.6901591065
      57
 i =      289, time =      144.500, E =      -287.9963620871
  C        17.3886207278       10.4167816148        6.4209111221
  C        16.3737117687        9.9351978192        7.2938045953
  C        16.7606471401        9.5629478047        8.6492765227
  C        18.1751026676        9.4494171223        8.9975308052
  C        19.1243276699        9.8728318373        8.0109759920
  C        18.6973061854       10.3329699655        6.7783176120
  C        15.7868755470        9.1243415000        9.6345884842
  C        14.3672596915        9.1624469650        9.2570377413
  C        13.9773071603        9.9220998956        8.0027536339
  C        14.9490687830        9.6318316549        6.8511974327
  C        13.4454134014        8.8096491650       10.2168430327
  C        12.0151567972        8.8392190455        9.8982899420
  C        11.7084373715        9.9070359311        8.8468631914
  C        12.5438210380        9.6968011010        7.5820553303
  C        11.3610944997        7.4493223892        9.5524920640
  C        10.2075978933        7.4236759115        8.6878139654
  C         9.5312565459        8.5847971753        8.1901239770
  C        10.1954024430        9.9829074699        8.5852086377
  N         9.4656083804       10.5196597654        9.9060087251
  C         9.4629844137       11.9983124432        9.9594166878
  O        11.2923012549        9.2687046550       11.1562492636
  O        11.8517934014        6.4512665488       10.1262533903
  C         9.5821862769        6.1525199079        8.5472680808
  O        10.0257401426        5.1161023155        9.2723219363
  O         8.3966035254        8.6796922665        7.6128635332
  O        13.6927450623        8.4379701219       11.4784769297
  O        14.8323446389        8.1520401540        6.6549679101
  O        16.1659328881        8.6583425289       10.7646979175
  O        18.6033693725        8.9529653351       10.1661936680
  N         8.5135502286        6.0284253100        7.7378231168
  C         8.1139839881        9.9259770005       10.1653500600
  H        17.1090290745       10.8140911792        5.4529096173
  H        19.4415171085       10.7005804753        6.1213790051
  H         9.8995921850       10.7971794118        7.8328699953
  H        15.3679261979        7.8890297005        5.9120270267
  H        14.1576939500       11.0252297371        8.2042436362
  H        12.2816951372       10.4486139294        6.8804803194
  H        12.5218439395        8.6741136019        7.2014645432
  H        17.6754150903        8.7023857234       10.7203842984
  H        14.6687843073        8.4233544575       11.5890686473
  H         7.8785745621       10.2110459830       11.2178897662
  H         7.3899270178       10.4581951219        9.5850183116
  H         8.1663990951        8.8106319945       10.0641334664
  H        10.4744227384       12.3962228189        9.9733501297
  H         8.9221976391       12.4536252018        9.0890918624
  H         9.0377921864       12.3866259039       10.9253147903
  H         8.2022113910        5.0640439416        7.5640494810
  H         8.1258691234        6.8316910918        7.3022021254
  H        11.6901547293        8.7408296392       11.9088460363
  H        12.0466490706       10.8633603329        9.2937616230
  C        14.4744241331       10.2977380588        5.5636083203
  H        20.1692258672        9.8695699458        8.2993177045
  H        10.8562511155        5.5450434560        9.7223576757
  H        15.1942583413       10.1584221042        4.7721390412
  H        13.6075318495        9.7942728106        5.1958449231
  H        14.2786354221       11.3347309661        5.7006690602
  H        10.0959858272       10.1196612892       10.6854943454
      57
 i =      290, time =      145.000, E =      -287.9974594372
  C        17.3882444496       10.4153495377        6.4193506011
  C        16.3710163600        9.9356132220        7.2915635643
  C        16.7612643820        9.5656008092        8.6486986833
  C        18.1768797626        9.4489805124        8.9965781241
  C        19.1255707652        9.8684443114        8.0109108956
  C        18.6945811013       10.3303380010        6.7779131419
  C        15.7890098543        9.1280192421        9.6350424732
  C        14.3682933036        9.1612852352        9.2566457419
  C        13.9786878445        9.9233561270        8.0029488663
  C        14.9486419778        9.6335414305        6.8529086252
  C        13.4450562831        8.8119905029       10.2124050763
  C        12.0151836687        8.8388170750        9.8972693190
  C        11.7088428365        9.9074175465        8.8480185330
  C        12.5415468986        9.6952709835        7.5799900487
  C        11.3646284940        7.4491151144        9.5540800478
  C        10.2066999733        7.4190662255        8.6875978992
  C         9.5283665050        8.5869899177        8.1903989142
  C        10.1945277081        9.9829038621        8.5870991668
  N         9.4668376191       10.5189661811        9.9070430605
  C         9.4648721492       12.0013459746        9.9615873780
  O        11.2949415617        9.2668315537       11.1555412945
  O        11.8527546623        6.4530767260       10.1248091164
  C         9.5810722818        6.1526157115        8.5467140977
  O        10.0261948854        5.1179858051        9.2707983863
  O         8.3978599266        8.6793678084        7.6101858677
  O        13.6902491090        8.4398146581       11.4784002985
  O        14.8324686849        8.1517777464        6.6568277073
  O        16.1649831300        8.6578428501       10.7634041989
  O        18.6026136470        8.9549558694       10.1665420188
  N         8.5129739602        6.0252345006        7.7404966131
  C         8.1115878269        9.9267832472       10.1620586740
  H        17.1000041951       10.8155303108        5.4500765755
  H        19.4438175354       10.7031108625        6.1138312303
  H         9.8946716482       10.7831113549        7.8301034467
  H        15.3809964410        7.8831865269        5.9120429427
  H        14.1516449140       11.0186443380        8.2032013490
  H        12.2860391152       10.4474676675        6.8746912386
  H        12.5261646279        8.6762090945        7.2150094644
  H        17.6826145362        8.7042472465       10.7127247837
  H        14.6707147742        8.4234423850       11.5829419443
  H         7.8624261956       10.2126956380       11.2123059856
  H         7.3861236585       10.4578855572        9.5819213299
  H         8.1632637287        8.8136611413       10.0670944180
  H        10.4812540304       12.3864742737        9.9778039707
  H         8.9309601749       12.4567925253        9.0843001089
  H         9.0506522616       12.3862419949       10.9355688195
  H         8.1911996953        5.0528323976        7.5586878713
  H         8.1205196322        6.8392795341        7.3091424230
  H        11.6797618534        8.7323066522       11.9024422840
  H        12.0420931865       10.8692912371        9.2885163893
  C        14.4742790548       10.2990494682        5.5651944566
  H        20.1739356842        9.8675773166        8.2994938560
  H        10.8568703192        5.5401538460        9.7242571052
  H        15.1913958191       10.1616203724        4.7858268890
  H        13.6266141692        9.8043621791        5.1995030499
  H        14.2783548508       11.3364538955        5.6973520280
  H        10.1074900623       10.1143547812       10.6797078364
      57
 i =      291, time =      145.500, E =      -287.9987205743
  C        17.3872231223       10.4137851724        6.4178026629
  C        16.3685792533        9.9360666611        7.2894308874
  C        16.7619828599        9.5681600896        8.6480391361
  C        18.1786018489        9.4486289130        8.9954336301
  C        19.1267250895        9.8639943825        8.0110556843
  C        18.6922012290       10.3277555958        6.7777244644
  C        15.7911308895        9.1316600026        9.6352290172
  C        14.3694053261        9.1602545300        9.2564731672
  C        13.9802645454        9.9247302609        8.0031405704
  C        14.9482155538        9.6350338293        6.8545611346
  C        13.4448855043        8.8143049181       10.2078459398
  C        12.0148305635        8.8384429444        9.8963406643
  C        11.7090902569        9.9078772824        8.8492141810
  C        12.5393804428        9.6936881693        7.5782912014
  C        11.3682436509        7.4492502211        9.5556380785
  C        10.2058574966        7.4145556373        8.6872849790
  C         9.5253090523        8.5895871327        8.1907965450
  C        10.1934464017        9.9829726244        8.5889204201
  N         9.4681477857       10.5181214899        9.9080692670
  C         9.4666584864       12.0045909588        9.9638275826
  O        11.2976785957        9.2648485350       11.1548352170
  O        11.8536827249        6.4548369886       10.1233692154
  C         9.5799403737        6.1524422434        8.5460726903
  O        10.0263706790        5.1200216109        9.2691091033
  O         8.3993901545        8.6789639932        7.6075794460
  O        13.6876983114        8.4416191595       11.4783015751
  O        14.8325966365        8.1516322340        6.6587911308
  O        16.1640243615        8.6573355514       10.7621912050
  O        18.6016081399        8.9569334204       10.1669774835
  N         8.5125505616        6.0215559133        7.7433228159
  C         8.1092804377        9.9275981740       10.1591073786
  H        17.0912132581       10.8166223473        5.4471746088
  H        19.4473464394       10.7060790932        6.1049445336
  H         9.8910056341       10.7660822480        7.8285792053
  H        15.3949413407        7.8774213565        5.9112959547
  H        14.1449927834       11.0106236137        8.2023009611
  H        12.2891275866       10.4473114079        6.8664028547
  H        12.5291118889        8.6776469027        7.2273238366
  H        17.6930420892        8.7072649223       10.7025613583
  H        14.6748441597        8.4234153286       11.5767865894
  H         7.8468399265       10.2133657614       11.2058056923
  H         7.3808564443       10.4570659765        9.5764966138
  H         8.1592235246        8.8191567543       10.0700006706
  H        10.4891324218       12.3764118884        9.9815728104
  H         8.9402353494       12.4587094658        9.0813063308
  H         9.0632529857       12.3844344839       10.9438179052
  H         8.1801288724        5.0439019319        7.5536738705
  H         8.1142911313        6.8492268324        7.3149071079
  H        11.6689069509        8.7248750336       11.8948140058
  H        12.0371559318       10.8748029402        9.2830309117
  C        14.4743987021       10.3003144588        5.5669448261
  H        20.1786874800        9.8652707032        8.2992909948
  H        10.8591187206        5.5339524539        9.7274889504
  H        15.1906834880       10.1650773224        4.7978735109
  H        13.6417247051        9.8126908966        5.2022602299
  H        14.2776922128       11.3410018752        5.6941285924
  H        10.1178726464       10.1100533449       10.6728236994
      57
 i =      292, time =      146.000, E =      -288.0000767948
  C        17.3855284233       10.4120885841        6.4162319749
  C        16.3664037643        9.9365589313        7.2874148864
  C        16.7628127091        9.5706444944        8.6472856217
  C        18.1802653423        9.4483645548        8.9940815600
  C        19.1278184140        9.8594616474        8.0113958008
  C        18.6902210839       10.3252312354        6.7776998983
  C        15.7932358593        9.1352754999        9.6351562954
  C        14.3706146435        9.1593670157        9.2564947302
  C        13.9820143465        9.9261756638        8.0033229726
  C        14.9477824843        9.6363178020        6.8561567813
  C        13.4448964984        8.8165879676       10.2031889102
  C        12.0141078067        8.8381056660        9.8954949213
  C        11.7091651630        9.9084270817        8.8504350576
  C        12.5373239547        9.6921088587        7.5769620176
  C        11.3719111922        7.4497378632        9.5571330554
  C        10.2050742201        7.4101847187        8.6868706550
  C         9.5221100174        8.5925531616        8.1913459135
  C        10.1921525958        9.9830772677        8.5906992856
  N         9.4695347763       10.5171312414        9.9090872935
  C         9.4683895751       12.0080387074        9.9661554392
  O        11.3005201451        9.2627698394       11.1540924964
  O        11.8546039627        6.4565354531       10.1219433781
  C         9.5787948020        6.1519782523        8.5453481933
  O        10.0262762222        5.1222071253        9.2672580291
  O         8.4011860433        8.6784812802        7.6050176839
  O        13.6851078773        8.4434023118       11.4781623410
  O        14.8327776041        8.1515821182        6.6608058432
  O        16.1630478545        8.6568212474       10.7610480450
  O        18.6003718608        8.9589176137       10.1674913952
  N         8.5122011073        6.0173969012        7.7462517454
  C         8.1070331499        9.9284608807       10.1564725563
  H        17.0828010343       10.8172569752        5.4444643061
  H        19.4514484731       10.7091421940        6.0953103988
  H         9.8884949973       10.7464903866        7.8280405316
  H        15.4090865180        7.8720984580        5.9108256731
  H        14.1378501090       11.0017658169        8.2016660933
  H        12.2910035909       10.4478284327        6.8558272106
  H        12.5306449464        8.6778499799        7.2381757877
  H        17.7064755091        8.7113234711       10.6902153085
  H        14.6806970788        8.4232764664       11.5705330486
  H         7.8318530081       10.2131198534       11.1984057324
  H         7.3743300072       10.4556500627        9.5687448831
  H         8.1542896712        8.8267928263       10.0727825478
  H        10.4980100448       12.3660400836        9.9846497581
  H         8.9500353601       12.4594417472        9.0802082115
  H         9.0755606006       12.3812750785       10.9500400953
  H         8.1693080518        5.0379445808        7.5492311909
  H         8.1076317452        6.8605962767        7.3200652510
  H        11.6578153390        8.7181104883       11.8864553522
  H        12.0318674779       10.8798467916        9.2773381488
  C        14.4748514196       10.3016338920        5.5689598242
  H        20.1832432018        9.8626193680        8.2986248842
  H        10.8628377723        5.5264911066        9.7319026202
  H        15.1926731988       10.1687325064        4.8077872056
  H        13.6515709154        9.8184983976        5.2035681156
  H        14.2766958116       11.3481600000        5.6910109215
  H        10.1269947586       10.1067569863       10.6649564222
      57
 i =      293, time =      146.500, E =      -288.0014924481
  C        17.3831712889       10.4102864054        6.4146338059
  C        16.3645262206        9.9370817527        7.2855572065
  C        16.7637518859        9.5730316965        8.6464378875
  C        18.1818382448        9.4481943328        8.9925277666
  C        19.1288601012        9.8549008867        8.0119095110
  C        18.6887183711       10.3228153897        6.7777864919
  C        15.7952875167        9.1388159462        9.6348385591
  C        14.3719218901        9.1586507136        9.2566823911
  C        13.9838841155        9.9276130559        8.0034859834
  C        14.9473433926        9.6373810848        6.8576721648
  C        13.4450816670        8.8187969366       10.1985359598
  C        12.0130396234        8.8378202970        9.8947379924
  C        11.7090501199        9.9090668300        8.8516453037
  C        12.5354073481        9.6906166337        7.5760105015
  C        11.3755418951        7.4505784198        9.5585073171
  C        10.2043667897        7.4060658524        8.6863569981
  C         9.5188509563        8.5958020874        8.1920695519
  C        10.1906662531        9.9831692388        8.5924444901
  N         9.4709675393       10.5160202224        9.9100749136
  C         9.4700971582       12.0116169732        9.9685499091
  O        11.3034255178        9.2606492668       11.1532808594
  O        11.8555289570        6.4581326746       10.1205645118
  C         9.5776609586        6.1512119356        8.5445578328
  O        10.0259249462        5.1245037103        9.2652821663
  O         8.4032082611        8.6779281543        7.6025140039
  O        13.6825422820        8.4451531691       11.4779663602
  O        14.8330555640        8.1516088632        6.6627929160
  O        16.1620586965        8.6563101092       10.7599803727
  O        18.5989561226        8.9608993703       10.1680584771
  N         8.5118542450        6.0128589179        7.7491865675
  C         8.1048450982        9.9294121102       10.1541600698
  H        17.0750297279       10.8173279881        5.4422078860
  H        19.4554129809       10.7119070337        6.0856768350
  H         9.8870227860       10.7251900958        7.8281113686
  H        15.4225726768        7.8676410078        5.9115754870
  H        14.1304579443       10.9929143929        8.2014450923
  H        12.2917281708       10.4485594193        6.8434997503
  H        12.5307134773        8.6763578252        7.2472219430
  H        17.7222907407        8.7161716777       10.6763514084
  H        14.6876048574        8.4230401161       11.5641932173
  H         7.8177143039       10.2120601655       11.1903168533
  H         7.3669705640       10.4535089336        9.5588997702
  H         8.1485730593        8.8359624812       10.0753151300
  H        10.5076182892       12.3555192112        9.9869843479
  H         8.9601540137       12.4590956139        9.0810102487
  H         9.0873063629       12.3769336708       10.9542283901
  H         8.1591410349        5.0354721256        7.5456122625
  H         8.1011469406        6.8721908271        7.3251274863
  H        11.6469281555        8.7116152382       11.8780877062
  H        12.0263535569       10.8843245076        9.2715800307
  C        14.4756721393       10.3030793802        5.5712765232
  H        20.1873153583        9.8596318267        8.2974365029
  H        10.8677436774        5.5179555730        9.7372248294
  H        15.1976793081       10.1724932086        4.8151090824
  H        13.6551791028        9.8212029600        5.2030269231
  H        14.2754659311       11.3573881682        5.6880399624
  H        10.1346214129       10.1044876176       10.6564091903
      57
 i =      294, time =      147.000, E =      -288.0027737469
  C        17.3801793989       10.4083976520        6.4130037555
  C        16.3629652086        9.9376275183        7.2838877108
  C        16.7648008979        9.5753113330        8.6454943003
  C        18.1832967697        9.4481221956        8.9907762931
  C        19.1298630374        9.8503483906        8.0125712499
  C        18.6877389495       10.3205433740        6.7779324217
  C        15.7972592020        9.1422472189        9.6342969526
  C        14.3733324637        9.1581275871        9.2570039502
  C        13.9858259183        9.9289649581        8.0036200686
  C        14.9468979208        9.6382207287        6.8590937876
  C        13.4454277280        8.8209001693       10.1939689636
  C        12.0116550664        8.8375998664        9.8940718008
  C        11.7087300292        9.9097940936        8.8528143346
  C        12.5336444997        9.6892778415        7.5754179097
  C        11.3790637863        7.4517657070        9.5597130496
  C        10.2037462241        7.4022858008        8.6857468834
  C         9.5156031964        8.5992551186        8.1929902659
  C        10.1890094866        9.9831923072        8.5941832371
  N         9.4724162537       10.5148136921        9.9110098151
  C         9.4718327976       12.0152597580        9.9709979839
  O        11.3063648835        9.2585347074       11.1523645294
  O        11.8564716649        6.4595995754       10.1192574981
  C         9.5765604847        6.1501384718        8.5437181158
  O        10.0253372977        5.1268804505        9.2632142575
  O         8.4054202226        8.6773122243        7.6000682209
  O        13.6800562112        8.4468686325       11.4776975409
  O        14.8334668966        8.1516968115        6.6646947139
  O        16.1610563969        8.6558108158       10.7589862093
  O        18.5974257879        8.9628849638       10.1686442739
  N         8.5114453894        6.0080481688        7.7520510516
  C         8.1026986890        9.9305063676       10.1521470761
  H        17.0680836319       10.8167650539        5.4405852430
  H        19.4586240269       10.7140315461        6.0766924914
  H         9.8863883649       10.7030906004        7.8282854082
  H        15.4347356952        7.8643687581        5.9142740445
  H        14.1230315121       10.9849200399        8.2017806266
  H        12.2914206518       10.4489706236        6.8300393528
  H        12.5293148349        8.6729253115        7.2542821139
  H        17.7396302364        8.7214783717       10.6617694277
  H        14.6948847046        8.4227284661       11.5577465065
  H         7.8045561697       10.2103342598       11.1817938884
  H         7.3592685159       10.4504802334        9.5472791981
  H         8.1421923376        8.8459379804       10.0774854575
  H        10.5176531937       12.3449587258        9.9885607203
  H         8.9703685018       12.4578487438        9.0835684288
  H         9.0982571084       12.3716285261       10.9565533446
  H         8.1498770948        5.0366244165        7.5429811927
  H         8.0953849698        6.8829203266        7.3305778041
  H        11.6366315762        8.7049209204       11.8704164189
  H        12.0207274787       10.8882026890        9.2658873059
  C        14.4768542799       10.3047024486        5.5738920221
  H        20.1906893793        9.8563073141        8.2956924592
  H        10.8734985561        5.5085323678        9.7431457537
  H        15.2057059184       10.1763150521        4.8197168554
  H        13.6524110025        9.8206960422        5.2005391297
  H        14.2741259294       11.3679997490        5.6852279457
  H        10.1406418001       10.1032020483       10.6475152000
      57
 i =      295, time =      147.500, E =      -288.0035236319
  C        17.3766077842       10.4064430626        6.4113483600
  C        16.3617336194        9.9381866908        7.2824350621
  C        16.7659571347        9.5774704734        8.6444568326
  C        18.1846166070        9.4481500108        8.9888389251
  C        19.1308356121        9.8458482940        8.0133493051
  C        18.6873040510       10.3184476000        6.7780914927
  C        15.7991239107        9.1455305918        9.6335591048
  C        14.3748483445        9.1578176908        9.2574241123
  C        13.9877886637        9.9301548946        8.0037163353
  C        14.9464474687        9.6388357413        6.8604090334
  C        13.4459158576        8.8228647473       10.1895741690
  C        12.0099918195        8.8374567808        9.8934988809
  C        11.7081928218        9.9106007933        8.8539108018
  C        12.5320465783        9.6881409801        7.5751506061
  C        11.3824035211        7.4532827951        9.5607055006
  C        10.2032221144        7.3989276607        8.6850466273
  C         9.5124436798        8.6028253763        8.1941261371
  C        10.1872131996        9.9830867825        8.5959476998
  N         9.4738449594       10.5135425134        9.9118647153
  C         9.4736532531       12.0188888210        9.9734809762
  O        11.3093040051        9.2564754496       11.1513150749
  O        11.8574429721        6.4609091069       10.1180466460
  C         9.5755166831        6.1487642816        8.5428479259
  O        10.0245402637        5.1293005292        9.2610928168
  O         8.4077785967        8.6766432499        7.5976825377
  O        13.6777051810        8.4485428289       11.4773413034
  O        14.8340357786        8.1518349596        6.6664667475
  O        16.1600414771        8.6553331630       10.7580631056
  O        18.5958683175        8.9648843220       10.1692011393
  N         8.5109247786        6.0030914938        7.7547778843
  C         8.1005771026        9.9317995667       10.1504008784
  H        17.0621082737       10.8155377194        5.4396934426
  H        19.4605890673       10.7152356662        6.0689130786
  H         9.8863378423       10.6812092125        7.8279684098
  H        15.4450786444        7.8625015883        5.9193801886
  H        14.1157866815       10.9786022166        8.2027962484
  H        12.2902278824       10.4485265413        6.8161437881
  H        12.5264858012        8.6675682904        7.2592885057
  H        17.7572787025        8.7268046762       10.6474736973
  H        14.7018778295        8.4223690730       11.5511893058
  H         7.7924817126       10.2081295052       11.1731632189
  H         7.3517644115       10.4464112331        9.5342958583
  H         8.1352974053        8.8558842720       10.0791843961
  H        10.5277502897       12.3344842322        9.9893817496
  H         8.9803914942       12.4559371938        9.0876040097
  H         9.1081548316       12.3656343733       10.9573166861
  H         8.1416605518        5.0412070056        7.5414291424
  H         8.0908164257        6.8918400793        7.3367872010
  H        11.6272761009        8.6976028682       11.8640793085
  H        12.0151170538       10.8914829582        9.2604073927
  C        14.4783458964       10.3065173700        5.5767474934
  H        20.1932159615        9.8526527835        8.2933938879
  H        10.8797150158        5.4984540292        9.7493133340
  H        15.2164150443       10.1801801641        4.8217796151
  H        13.6439535816        9.8173355468        5.1963333158
  H        14.2728125681       11.3792058363        5.6825862891
  H        10.1450212814       10.1028120419       10.6386692296
      57
 i =      296, time =      148.000, E =      -288.0033967043
  C        17.3724510126       10.4043990395        6.4096470342
  C        16.3608122265        9.9387610213        7.2811940140
  C        16.7672416283        9.5795425915        8.6433069567
  C        18.1858030756        9.4482782867        8.9866904317
  C        19.1318030126        9.8413485345        8.0142246587
  C        18.6874030761       10.3165089772        6.7782296045
  C        15.8008972960        9.1486989737        9.6326384032
  C        14.3765031450        9.1577327669        9.2579165119
  C        13.9897654564        9.9311418743        8.0037699249
  C        14.9459848864        9.6392398439        6.8616359269
  C        13.4465345494        8.8247018820       10.1853389952
  C        12.0080552180        8.8373998641        9.8930097343
  C        11.7074162863        9.9114927913        8.8549283474
  C        12.5305874087        9.6872065730        7.5751609674
  C        11.3855639370        7.4551389781        9.5614663231
  C        10.2027913450        7.3959934055        8.6842481423
  C         9.5093784692        8.6065036009        8.1955172640
  C        10.1852726220        9.9827921797        8.5978114153
  N         9.4752451683       10.5122125970        9.9126276425
  C         9.4756586507       12.0224994067        9.9760322588
  O        11.3122741820        9.2544697059       11.1500925503
  O        11.8584732133        6.4620663207       10.1169273682
  C         9.5745307945        6.1470734912        8.5419466586
  O        10.0235456435        5.1317763838        9.2589122734
  O         8.4102905666        8.6759169357        7.5953076629
  O        13.6754894658        8.4502053029       11.4768754946
  O        14.8347867448        8.1520211661        6.6681188666
  O        16.1589926938        8.6548765235       10.7571881549
  O        18.5943562178        8.9669572661       10.1696819315
  N         8.5102480458        5.9980153075        7.7573734168
  C         8.0984192276        9.9333725934       10.1488442017
  H        17.0570743301       10.8136256529        5.4395241407
  H        19.4610023866       10.7153381728        6.0626020258
  H         9.8865922725       10.6600940942        7.8265261510
  H        15.4535234641        7.8621145406        5.9272007636
  H        14.1087604321       10.9745192013        8.2046068720
  H        12.2882740267       10.4467344851        6.8022057059
  H        12.5222264518        8.6604297540        7.2623844122
  H        17.7740806378        8.7317375827       10.6343137914
  H        14.7081618809        8.4219826262       11.5443925854
  H         7.7812968302       10.2056097980       11.1646029378
  H         7.3448298478       10.4410863826        9.5201127017
  H         8.1278996009        8.8651624325       10.0803504157
  H        10.5377471299       12.3240013752        9.9894834244
  H         8.9901140162       12.4535941955        9.0928248897
  H         9.1169500097       12.3591259548       10.9569378310
  H         8.1343384107        5.0488331130        7.5409397960
  H         8.0877050726        6.8983969260        7.3441378795
  H        11.6189257766        8.6891862726       11.8594100973
  H        12.0095309186       10.8942690524        9.2551735576
  C        14.4800969791       10.3085461437        5.5798035624
  H        20.1948732654        9.8485969550        8.2905207983
  H        10.8861283586        5.4877610019        9.7554969038
  H        15.2294306162       10.1841793427        4.8217485355
  H        13.6309321728        9.8117596102        5.1908008042
  H        14.2716326097       11.3904553099        5.6800736050
  H        10.1478904482       10.1031845120       10.6301089196
      57
 i =      297, time =      148.500, E =      -288.0023312389
  C        17.3677699163       10.4022696434        6.4079130562
  C        16.3601983800        9.9393430263        7.2801811957
  C        16.7686565895        9.5815263019        8.6420435489
  C        18.1868408571        9.4485055468        8.9843400648
  C        19.1327706739        9.8368685027        8.0151624246
  C        18.6880153733       10.3147358796        6.7783196354
  C        15.8025679538        9.1517340870        9.6315585401
  C        14.3783063789        9.1578896036        9.2584492602
  C        13.9917212963        9.9318809181        8.0037772533
  C        14.9455111606        9.6394367553        6.8627729859
  C        13.4472629418        8.8263927198       10.1813166368
  C        12.0058774492        8.8374404388        9.8926045463
  C        11.7063863084        9.9124610580        8.8558443968
  C        12.5292649905        9.6864707996        7.5754038080
  C        11.3884989300        7.4573154000        9.5619648383
  C        10.2024579165        7.3935323329        8.6833551489
  C         9.5064610054        8.6102264202        8.1971843197
  C        10.1832105343        9.9822551529        8.5998185927
  N         9.4765828214       10.5108513221        9.9132701472
  C         9.4779228295       12.0260263165        9.9786454868
  O        11.3152646465        9.2525376826       11.1486876433
  O        11.8595747881        6.4630590200       10.1159118243
  C         9.5736201046        6.1450770153        8.5410266460
  O        10.0223778135        5.1342809914        9.2567003947
  O         8.4129278902        8.6751394922        7.5929321021
  O        13.6734421343        8.4518586106       11.4762840701
  O        14.8357246082        8.1522575307        6.6696478259
  O        16.1579051979        8.6544476265       10.7563532196
  O        18.5930001178        8.9691375970       10.1700220693
  N         8.5093952411        5.9929273505        7.7598152556
  C         8.0962008610        9.9352786459       10.1474248542
  H        17.0530086568       10.8110581047        5.4400036675
  H        19.4596628214       10.7142055456        6.0580257417
  H         9.8868810374       10.6405815981        7.8233549621
  H        15.4600151309        7.8632190764        5.9377301484
  H        14.1020755490       10.9731460601        8.2072727368
  H        12.2856890255       10.4431834945        6.7887924642
  H        12.5165926093        8.6519347196        7.2637085301
  H        17.7883548437        8.7357156862       10.6234623132
  H        14.7132977614        8.4215933106       11.5373500779
  H         7.7709728358       10.2029878550       11.1564478190
  H         7.3389210188       10.4343881672        9.5050918375
  H         8.1201195463        8.8730244497       10.0809077293
  H        10.5473298449       12.3135911968        9.9888983467
  H         8.9992404958       12.4511067093        9.0988054818
  H         9.1244324486       12.3523861468       10.9558936624
  H         8.1277689962        5.0587931576        7.5414544064
  H         8.0862824604        6.9020813732        7.3528003513
  H        11.6116928088        8.6794715311       11.8566183059
  H        12.0040653679       10.8966346129        9.2503077814
  C        14.4820218353       10.3107616992        5.5829496733
  H        20.1956675755        9.8441230946        8.2871122855
  H        10.8923837071        5.4766720607        9.7613703245
  H        15.2440287158       10.1883580976        4.8201944958
  H        13.6149394627        9.8048485945        5.1845409095
  H        14.2707048834       11.4010662427        5.6777002304
  H        10.1493642183       10.1041655656       10.6222371355
      57
 i =      298, time =      149.000, E =      -288.0008047629
  C        17.3626842376       10.4000770751        6.4061834245
  C        16.3598885381        9.9399193246        7.2794187883
  C        16.7701882234        9.5834017738        8.6406800356
  C        18.1877068337        9.4488249958        8.9818266832
  C        19.1337305577        9.8324699666        8.0161144132
  C        18.6890927886       10.3131454938        6.7783444263
  C        15.8041126199        9.1545917824        9.6303525914
  C        14.3802478641        9.1583004224        9.2589869653
  C        13.9936063469        9.9323432661        8.0037391242
  C        14.9450329585        9.6394307605        6.8638100446
  C        13.4480708372        8.8279054765       10.1775908335
  C        12.0035145774        8.8375883799        9.8922866237
  C        11.7051015498        9.9134849906        8.8566304885
  C        12.5280874316        9.6859147005        7.5758306281
  C        11.3911412355        7.4597644648        9.5621726134
  C        10.2022263913        7.3916052578        8.6823816385
  C         9.5037674838        8.6138974404        8.1991270360
  C        10.1810668124        9.9814420596        8.6019838042
  N         9.4778097522       10.5095000636        9.9137574375
  C         9.4804935979       12.0293709922        9.9812885009
  O        11.3182412213        9.2507037875       11.1471230816
  O        11.8607479898        6.4638715427       10.1150177041
  C         9.5728088179        6.1428139445        8.5401078219
  O        10.0210735448        5.1367612361        9.2545056798
  O         8.4156382945        8.6743251681        7.5905668978
  O        13.6716085826        8.4534892438       11.4755581921
  O        14.8368317955        8.1525497158        6.6710517912
  O        16.1567856616        8.6540565276       10.7555582214
  O        18.5919208280        8.9714394257       10.1701553002
  N         8.5083731117        5.9879847279        7.7620735633
  C         8.0939245547        9.9375345999       10.1461027348
  H        17.0499283241       10.8079247155        5.4409711944
  H        19.4565393085       10.7117980486        6.0553488061
  H         9.8869728934       10.6235404483        7.8180151005
  H        15.4646537748        7.8657047902        5.9506052694
  H        14.0958820556       10.9746924898        8.2107667312
  H        12.2826163663       10.4376134135        6.7765197467
  H        12.5097216444        8.6427487395        7.2634652662
  H        17.7982967840        8.7381562286       10.6161202552
  H        14.7169144412        8.4212244254       11.5301485473
  H         7.7615492637       10.2005076324       11.1491037681
  H         7.3344800221       10.4263265939        9.4897234283
  H         8.1121525717        8.8787935110       10.0808020725
  H        10.5561280961       12.3034448692        9.9876826608
  H         9.0073846136       12.4487954159        9.1050148885
  H         9.1303441194       12.3457643767       10.9547161202
  H         8.1217448810        5.0700279267        7.5428315898
  H         8.0866661482        6.9025650079        7.3627375760
  H        11.6056372366        8.6685650968       11.8556565024
  H        11.9988629446       10.8986490781        9.2459712144
  C        14.4840172291       10.3131036854        5.5860342320
  H        20.1956742995        9.8392589715        8.2832672138
  H        10.8980912236        5.4655313994        9.7665695735
  H        15.2592351138       10.1927241981        4.8177954397
  H        13.5978358770        9.7976056128        5.1782551275
  H        14.2701392059       11.4103469796        5.6755097819
  H        10.1496037408       10.1055636941       10.6155335222
      57
 i =      299, time =      149.500, E =      -287.9995054523
  C        17.3571490682       10.3977660855        6.4044414186
  C        16.3598629165        9.9404962337        7.2788991924
  C        16.7718728077        9.5852137762        8.6391853059
  C        18.1884092569        9.4492377322        8.9791099196
  C        19.1347037466        9.8280630320        8.0170612988
  C        18.6906062192       10.3116925809        6.7782991028
  C        15.8055651674        9.1573294591        9.6290092082
  C        14.3823815248        9.1589889797        9.2595152946
  C        13.9954395338        9.9325414545        8.0036599398
  C        14.9445416356        9.6392277187        6.8647740375
  C        13.4489545960        8.8292633762       10.1741092833
  C        12.0009431329        8.8378577938        9.8920475164
  C        11.7035191350        9.9145779304        8.8572882352
  C        12.5270205650        9.6854833987        7.5764108323
  C        11.3935213952        7.4625157376        9.5620746717
  C        10.2020914733        7.3901958637        8.6813085160
  C         9.5012750215        8.6175502220        8.2014078758
  C        10.1788017593        9.9803110635        8.6043782336
  N         9.4789199048       10.5081536301        9.9140727392
  C         9.4834985937       12.0325531621        9.9840195230
  O        11.3212767111        9.2489150511       11.1453852975
  O        11.8620307805        6.4645221108       10.1142279791
  C         9.5720921543        6.1402532327        8.5391761313
  O        10.0196242956        5.1392468934        9.2523008389
  O         8.4184648929        8.6734605966        7.5881434502
  O        13.6699643828        8.4551394287       11.4746653430
  O        14.8381155630        8.1529192380        6.6723920218
  O        16.1556036921        8.6536988965       10.7547764039
  O        18.5911768717        8.9739488070       10.1700343587
  N         8.5071704975        5.9831708949        7.7642103679
  C         8.0915208403        9.9402115427       10.1447945657
  H        17.0477030644       10.8042363729        5.4422292335
  H        19.4516439799       10.7080727479        6.0545003756
  H         9.8867171139       10.6090286577        7.8101041793
  H        15.4679133660        7.8694423210        5.9656677343
  H        14.0900825847       10.9791191275        8.2151150869
  H        12.2790765615       10.4296969904        6.7654824453
  H        12.5015376563        8.6333062090        7.2619013252
  H        17.8028183721        8.7386868195       10.6129498594
  H        14.7188753567        8.4208797478       11.5226553119
  H         7.7527228698       10.1983220896       11.1426920597
  H         7.3317092773       10.4167018992        9.4739332401
  H         8.1039165668        8.8822116983       10.0800070280
  H        10.5641287365       12.2934166473        9.9858655906
  H         9.0144578880       12.4468895481        9.1111335643
  H         9.1346641157       12.3393659542       10.9538928590
  H         8.1157386393        5.0816716761        7.5449127058
  H         8.0888634115        6.8997435974        7.3741373675
  H        11.6005068873        8.6564100685       11.8561779701
  H        11.9938782274       10.9004586252        9.2421648066
  C        14.4860603478       10.3155889919        5.5890151936
  H        20.1950370241        9.8338658503        8.2789746534
  H        10.9030958177        5.4543110284        9.7709393597
  H        15.2745787087       10.1974279602        4.8151563776
  H        13.5807971827        9.7907198617        5.1723825236
  H        14.2700039264       11.4180437429        5.6734822108
  H        10.1488180461       10.1072189222       10.6102299720
      57
 i =      300, time =      150.000, E =      -287.9979473304
  C        17.3513413703       10.3953713008        6.4027457155
  C        16.3601060986        9.9410562858        7.2786402254
  C        16.7736791750        9.5869306542        8.6375880379
  C        18.1889239061        9.4497275958        8.9762622718
  C        19.1356685377        9.8237382981        8.0179410809
  C        18.6924616575       10.3103881216        6.7781903791
  C        15.8069009507        9.1598917388        9.6275643797
  C        14.3846762576        9.1599566579        9.2600010801
  C        13.9971663161        9.9324962030        8.0035509577
  C        14.9440495241        9.6388376724        6.8656511640
  C        13.4498760866        8.8304322866       10.1709618133
  C        11.9982403549        8.8382546123        9.8918898733
  C        11.7016549427        9.9157100085        8.8577915786
  C        12.5260759630        9.6851320219        7.5771004417
  C        11.3955707625        7.4654881237        9.5616573177
  C        10.2020543790        7.3893512529        8.6801592820
  C         9.4990622876        8.6210716202        8.2040000370
  C        10.1764574155        9.9788799879        8.6069585223
  N         9.4798592937       10.5068613051        9.9141841453
  C         9.4869424729       12.0354628672        9.9867868687
  O        11.3243240011        9.2471813603       11.1435409695
  O        11.8634096053        6.4650031919       10.1135570302
  C         9.5714953446        6.1374676950        8.5382535553
  O        10.0180765814        5.1416627896        9.2501478379
  O         8.4213410198        8.6725665482        7.5856920649
  O        13.6685519041        8.4567837321       11.4736056141
  O        14.8395225158        8.1533802884        6.6736863480
  O        16.1543769830        8.6533850576       10.7540143857
  O        18.5908200953        8.9766408799       10.1696363872
  N         8.5058351698        5.9786610636        7.7662085638
  C         8.0890212257        9.9432567517       10.1434762156
  H        17.0462853072       10.8001610790        5.4434817498
  H        19.4452832999       10.7031779025        6.0553563851
  H         9.8860616754       10.5975140668        7.7997511732
  H        15.4703044433        7.8740877327        5.9819863090
  H        14.0848022428       10.9860029410        8.2201253648
  H        12.2752020014       10.4194866193        6.7561601317
  H        12.4922828774        8.6244406692        7.2593175890
  H        17.8012130289        8.7370950385       10.6143818989
  H        14.7190186760        8.4205697440       11.5150663061
  H         7.7445628527       10.1966678565       11.1375691741
  H         7.3308809390       10.4057306741        9.4582343464
  H         8.0956565342        8.8830776707       10.0785434716
  H        10.5710331649       12.2837892536        9.9835462392
  H         9.0200892934       12.4456761625        9.1166325310
  H         9.1371926110       12.3335336701       10.9539033149
  H         8.1093875545        5.0922829487        7.5474311883
  H         8.0927239675        6.8937384340        7.3866508348
  H        11.5962145586        8.6435854636       11.8576512983
  H        11.9892657303       10.9021266847        9.2390475461
  C        14.4880617509       10.3181378549        5.5917371402
  H        20.1939638028        9.8280110914        8.2744048790
  H        10.9070618567        5.4434466107        9.7741569483
  H        15.2890043861       10.2024225680        4.8129364851
  H        13.5654953656        9.7850485196        5.1675238795
  H        14.2703616830       11.4236698014        5.6716971786
  H        10.1472353021       10.1089062961       10.6067810852
      57
 i =      301, time =      150.500, E =      -287.9981558113
  C        17.3453600437       10.3928919492        6.4011296324
  C        16.3605953996        9.9415911127        7.2786463991
  C        16.7755981788        9.5885491582        8.6358971722
  C        18.1892403612        9.4502813812        8.9733221699
  C        19.1366160321        9.8195175809        8.0187044634
  C        18.6945727258       10.3092124003        6.7780367298
  C        15.8081225061        9.1622700320        9.6260302180
  C        14.3871285817        9.1612104862        9.2604233744
  C        13.9987640830        9.9322528711        8.0034263224
  C        14.9435625619        9.6382706265        6.8664438306
  C        13.4508109694        8.8314036104       10.1681737449
  C        11.9954455992        8.8387870175        9.8918106652
  C        11.6995059021        9.9168683963        8.8581293602
  C        12.5252468074        9.6848025688        7.5778717600
  C        11.3972668048        7.4686348974        9.5609140548
  C        10.2021116855        7.3890826752        8.6789429218
  C         9.4971598429        8.6244102845        8.2069030769
  C        10.1740338189        9.9771741548        8.6096919174
  N         9.4805957836       10.5056488597        9.9140717502
  C         9.4908549091       12.0380506394        9.9895802910
  O        11.3273833008        9.2454769355       11.1416394160
  O        11.8648880817        6.4653244024       10.1130022832
  C         9.5710291798        6.1344994605        8.5373457008
  O        10.0164549503        5.1439700265        9.2480730488
  O         8.4242463281        8.6716507021        7.5832087742
  O        13.6673802070        8.4584215958       11.4723682310
  O        14.8410063211        8.1539562505        6.6749838037
  O        16.1531072591        8.6531183472       10.7532676921
  O        18.5908286589        8.9795095594       10.1689727629
  N         8.5044081317        5.9745328536        7.7680939393
  C         8.0864266902        9.9466291205       10.1421117573
  H        17.0455621899       10.7958252992        5.4444206051
  H        19.4378378258       10.6972879586        6.0576266471
  H         9.8850557334       10.5889553069        7.7872870868
  H        15.4725771841        7.8792671925        5.9986841104
  H        14.0800536729       10.9947380423        8.2256115057
  H        12.2710518286       10.4070553208        6.7487352701
  H        12.4821010952        8.6167896257        7.2560078337
  H        17.7938096786        8.7334999522       10.6201699615
  H        14.7173247695        8.4202902215       11.5074913535
  H         7.7370016965       10.1957173259       11.1338990214
  H         7.3321072751       10.3935581427        9.4428341211
  H         8.0874888071        8.8815450907       10.0764625049
  H        10.5767532228       12.2746997625        9.9808106349
  H         9.0240951922       12.4453504824        9.1211802708
  H         9.1378730694       12.3284576160       10.9550980833
  H         8.1022187183        5.1006452781        7.5501429386
  H         8.0979957796        6.8848740925        7.3999868495
  H        11.5925523891        8.6305957829       11.8594284977
  H        11.9850858410       10.9037327439        9.2366955288
  C        14.4899802592       10.3207111750        5.5941110137
  H        20.1926964335        9.8216837831        8.2696764635
  H        10.9097930816        5.4331936928        9.7760214743
  H        15.3017979788       10.2077128666        4.8116569973
  H        13.5530548311        9.7811747738        5.1640653261
  H        14.2712423098       11.4270166859        5.6702113013
  H        10.1450669657       10.1104382972       10.6054779168
      57
 i =      302, time =      151.000, E =      -287.9987971750
  C        17.3393336937       10.3903397534        6.3996326575
  C        16.3613010267        9.9420901163        7.2789183665
  C        16.7776082740        9.5900583616        8.6341322487
  C        18.1893493847        9.4508807718        8.9703478323
  C        19.1375321502        9.8154416538        8.0192982960
  C        18.6968331373       10.3081446420        6.7778685610
  C        15.8092304392        9.1644480946        9.6244221373
  C        14.3897185763        9.1627478644        9.2607640042
  C        14.0002056242        9.9318710728        8.0033031542
  C        14.9430899935        9.6375413019        6.8671514155
  C        13.4517321077        8.8321681381       10.1657734525
  C        11.9926113651        8.8394591082        9.8918052925
  C        11.6970832039        9.9180362897        8.8582932220
  C        12.5245294029        9.6844375955        7.5787033497
  C        11.3985867882        7.4718891764        9.5598490721
  C        10.2022581684        7.3893920158        8.6776747535
  C         9.4955983811        8.6275050454        8.2100964023
  C        10.1715363286        9.9752461872        8.6125107941
  N         9.4811002656       10.5045435354        9.9137248636
  C         9.4952238140       12.0402681960        9.9923762459
  O        11.3304390408        9.2437812482       11.1397413006
  O        11.8664596948        6.4654996575       10.1125595348
  C         9.5707040438        6.1314108039        8.5364594206
  O        10.0147903657        5.1461176703        9.2461112424
  O         8.4271503430        8.6707244708        7.5807058835
  O        13.6664569091        8.4600441676       11.4709517813
  O        14.8425059032        8.1546692403        6.6763317827
  O        16.1518043716        8.6529021482       10.7525365414
  O        18.5911271860        8.9825173189       10.1680887895
  N         8.5029416533        5.9708467526        7.7698885648
  C         8.0837556739        9.9502480604       10.1406829840
  H        17.0454099816       10.7913756203        5.4447338845
  H        19.4298469536       10.6906739527        6.0608784202
  H         9.8838387042       10.5831228523        7.7733765043
  H        15.4755835137        7.8845369885        6.0147276936
  H        14.0758595873       11.0045261053        8.2313228183
  H        12.2666821031       10.3926589926        6.7433009839
  H        12.4712012502        8.6109244735        7.2522739778
  H        17.7817966915        8.7283278582       10.6294995253
  H        14.7138828576        8.4200288067       11.5001008678
  H         7.7300214164       10.1956092473       11.1317522935
  H         7.3353844204       10.3804497306        9.4279402781
  H         8.0795662450        8.8780344264       10.0738619000
  H        10.5812629418       12.2663348970        9.9777660980
  H         9.0263685845       12.4460286791        9.1245726901
  H         9.1367277445       12.3242857345       10.9576593127
  H         8.0938645837        5.1057394404        7.5528350085
  H         8.1042787041        6.8737583199        7.4136885170
  H        11.5893300733        8.6180356680       11.8608366137
  H        11.9813995817       10.9053250564        9.2351703335
  C        14.4917808214       10.3232605733        5.5960592821
  H        20.1915004069        9.8149058403        8.2649350818
  H        10.9111468491        5.4238394850        9.7763815755
  H        15.3123279892       10.2132584470        4.8117181031
  H        13.5443587066        9.7795294520        5.1622840917
  H        14.2726417830       11.4280170634        5.6690953503
  H        10.1424938007       10.1116519179       10.6065122325
      57
 i =      303, time =      151.500, E =      -287.9994655222
  C        17.3333048539       10.3876926508        6.3982687783
  C        16.3621989144        9.9425501246        7.2794569134
  C        16.7797130253        9.5914683282        8.6322907696
  C        18.1892465615        9.4515142424        8.9673596449
  C        19.1384163727        9.8114928658        8.0196795119
  C        18.6991620528       10.3071438401        6.7777232885
  C        15.8102443643        9.1664434765        9.6227295176
  C        14.3924573193        9.1645837675        9.2610147349
  C        14.0014865562        9.9314107235        8.0031975271
  C        14.9426353535        9.6366560794        6.8677838216
  C        13.4526277737        8.8327314669       10.1637454684
  C        11.9897498184        8.8402826358        9.8918668991
  C        11.6943684956        9.9192153970        8.8582816757
  C        12.5239097126        9.6839770893        7.5795963384
  C        11.3995343491        7.4752255710        9.5584585805
  C        10.2024891024        7.3902752983        8.6763538337
  C         9.4943778185        8.6303442810        8.2135965008
  C        10.1689321143        9.9731349749        8.6153720243
  N         9.4813590872       10.5035517602        9.9131387223
  C         9.5000723773       12.0421132663        9.9951903541
  O        11.3335156660        9.2420516780       11.1378778993
  O        11.8681385779        6.4655506397       10.1122145283
  C         9.5705218198        6.1282261299        8.5355865635
  O        10.0130894924        5.1480843901        9.2442673622
  O         8.4300671947        8.6697853313        7.5781626354
  O        13.6657696435        8.4616647660       11.4693377375
  O        14.8439802257        8.1555492709        6.6777928901
  O        16.1504622095        8.6527356767       10.7518120764
  O        18.5916125371        8.9856565559       10.1670361181
  N         8.5014651726        5.9675623461        7.7716408057
  C         8.0809936687        9.9540666901       10.1391647110
  H        17.0457009244       10.7868824079        5.4441480440
  H        19.4218355696       10.6835697543        6.0646142683
  H         9.8825859930       10.5795465509        7.7586838748
  H        15.4802173239        7.8895343105        6.0293548121
  H        14.0721777207       11.0146450909        8.2370696417
  H        12.2620638452       10.3764696401        6.7397476855
  H        12.4596531526        8.6071974617        7.2483459256
  H        17.7666740867        8.7221217241       10.6413458578
  H        14.7088331873        8.4197602865       11.4929811356
  H         7.7235273960       10.1964378991       11.1310473149
  H         7.3406464073       10.3665420372        9.4134780739
  H         8.0719294851        8.8731120045       10.0708348800
  H        10.5846908779       12.2587673428        9.9744824525
  H         9.0269438542       12.4477446214        9.1268285595
  H         9.1338536552       12.3210355605       10.9616145713
  H         8.0840056484        5.1070329941        7.5554244902
  H         8.1111440972        6.8610904858        7.4274002404
  H        11.5863387167        8.6062848914       11.8612888021
  H        11.9781952982       10.9069438415        9.2344838266
  C        14.4934662397       10.3257752188        5.5975552735
  H        20.1906166095        9.8076080447        8.2602569767
  H        10.9110712345        5.4155156859        9.7751547957
  H        15.3202750914       10.2190768204        4.8133799830
  H        13.5398801360        9.7803580405        5.1623132526
  H        14.2745453140       11.4267773145        5.6684098299
  H        10.1395955034       10.1124474197       10.6099591157
      57
 i =      304, time =      152.000, E =      -287.9998856560
  C        17.3273394833       10.3849417458        6.3970533521
  C        16.3632607826        9.9429656747        7.2802616888
  C        16.7819054941        9.5927808434        8.6303795324
  C        18.1889279888        9.4521670405        8.9643935841
  C        19.1392659451        9.8076721451        8.0198024609
  C        18.7014670086       10.3061712936        6.7776456793
  C        15.8111808856        9.1682640161        9.6209457609
  C        14.3953408444        9.1667265015        9.2611694213
  C        14.0025959700        9.9309318942        8.0031253020
  C        14.9422053142        9.6356247438        6.8683471995
  C        13.4534846801        8.8330968135       10.1620811282
  C        11.9868843484        8.8412667530        9.8919875567
  C        11.6913546149        9.9204048596        8.8580944333
  C        12.5233784167        9.6833660595        7.5805601315
  C        11.4001094191        7.4786021502        9.5567452680
  C        10.2027988622        7.3917259331        8.6749856544
  C         9.4935014756        8.6329045846        8.2174022387
  C        10.1661978629        9.9708925397        8.6182134843
  N         9.4813620854       10.5026807188        9.9123185683
  C         9.5053846997       12.0435830030        9.9980260198
  O        11.3366207149        9.2402572732       11.1360834145
  O        11.8699298169        6.4655011981       10.1119528729
  C         9.5704844363        6.1249866121        8.5347214301
  O        10.0113650117        5.1498370246        9.2425540716
  O         8.4330016482        8.6688326625        7.5755700019
  O        13.6653065835        8.4632888704       11.4675135994
  O        14.8453885826        8.1566193458        6.6794126639
  O        16.1490818342        8.6526188539       10.7510896729
  O        18.5921747814        8.9889029484       10.1658729893
  N         8.5000067438        5.9646059527        7.7733883153
  C         8.0781407290        9.9580151491       10.1375503116
  H        17.0463230780       10.7824090351        5.4424397547
  H        19.4144253180       10.6762682004        6.0682519336
  H         9.8814957980       10.5777291704        7.7440237225
  H        15.4872451749        7.8939346734        6.0418933665
  H        14.0689895697       11.0243474361        8.2426349820
  H        12.2571603678       10.3588086416        6.7378934704
  H        12.4475774918        8.6058634906        7.2444415762
  H        17.7500483127        8.7155020262       10.6545625342
  H        14.7024030352        8.4194524266       11.4862687463
  H         7.7174865695       10.1982689607       11.1316108591
  H         7.3477392720       10.3520651857        9.3993751597
  H         8.0646577622        8.8674567784       10.0675058974
  H        10.5872186855       12.2521187109        9.9710423515
  H         9.0259318576       12.4504529877        9.1281108203
  H         9.1294203164       12.3186873495       10.9668092258
  H         8.0725667961        5.1044310730        7.5579350947
  H         8.1180371131        6.8478408804        7.4406273638
  H        11.5834273225        8.5957090505       11.8602954038
  H        11.9754631522       10.9085892371        9.2346374509
  C        14.4950398525       10.3282330327        5.5985799599
  H        20.1902649731        9.7997485890        8.2557313273
  H        10.9095566873        5.4083793576        9.7722977288
  H        15.3254047356       10.2251463215        4.8167837312
  H        13.5399280254        9.7838009383        5.1642111994
  H        14.2769097309       11.4235226196        5.6682311273
  H        10.1363823024       10.1127667456       10.6157791111
      57
 i =      305, time =      152.500, E =      -287.9999611557
  C        17.3215484851       10.3821043331        6.3960033879
  C        16.3644475851        9.9433280396        7.2813243766
  C        16.7841587455        9.5939857309        8.6284233668
  C        18.1883951163        9.4528191533        8.9615104620
  C        19.1400743347        9.8040112420        8.0196237013
  C        18.7036388476       10.3051957938        6.7776832591
  C        15.8120508654        9.1699032387        9.6190772062
  C        14.3983367456        9.1691647926        9.2612249750
  C        14.0035146079        9.9304932838        8.0031010462
  C        14.9418109072        9.6344665882        6.8688429640
  C        13.4542856093        8.8332669429       10.1607787599
  C        11.9840607653        8.8424113845        9.8921562415
  C        11.6880616835        9.9215965015        8.8577358839
  C        12.5229317170        9.6825600639        7.5816075182
  C        11.4003114497        7.4819475838        9.5547295586
  C        10.2031786350        7.3937208467        8.6735884220
  C         9.4929753421        8.6351445020        8.2214760564
  C        10.1633343855        9.9685902535        8.6209496540
  N         9.4811065281       10.5019399159        9.9112869547
  C         9.5110792210       12.0446726516       10.0008632592
  O        11.3397322686        9.2383884539       11.1343991520
  O        11.8718218749        6.4653789137       10.1117597471
  C         9.5705904277        6.1217638299        8.5338630114
  O        10.0096426628        5.1513269746        9.2409962599
  O         8.4359366954        8.6678719155        7.5729425103
  O        13.6650541794        8.4649079920       11.4654841718
  O        14.8466950551        8.1578847498        6.6812025634
  O        16.1476771640        8.6525521883       10.7503713001
  O        18.5927091447        8.9922066964       10.1646613249
  N         8.4985955713        5.9618791727        7.7751498028
  C         8.0752235675        9.9619894165       10.1358585706
  H        17.0471795002       10.7780196777        5.4394826491
  H        19.4083123842       10.6691302423        6.0711514348
  H         9.8807642580       10.5771791972        7.7303394836
  H        15.4971001568        7.8975005690        6.0518760661
  H        14.0663058072       11.0328732870        8.2477660787
  H        12.2519507156       10.3402323453        6.7374684398
  H        12.4351992980        8.6070433877        7.2407810911
  H        17.7334735466        8.7091136735       10.6679626547
  H        14.6949617956        8.4190680617       11.4801650497
  H         7.7119405290       10.2011215869       11.1331648926
  H         7.3563722851       10.3374005995        9.3856143709
  H         8.0578916078        8.8618268202       10.0640428517
  H        10.5890808692       12.2465686192        9.9675557913
  H         9.0235422383       12.4540122562        9.1287188275
  H         9.1237083829       12.3171875959       10.9728868499
  H         8.0598098917        5.0983578277        7.5604930696
  H         8.1242724243        6.8352726326        7.4527134669
  H        11.5805176877        8.5866531101       11.8575197929
  H        11.9731978457       10.9102137732        9.2356083934
  C        14.4964999247       10.3305915641        5.5991247174
  H        20.1906179076        9.7913525380        8.2514704225
  H        10.9066713675        5.4026216119        9.7678467505
  H        15.3275906857       10.2313799003        4.8219123289
  H        13.5445927243        9.7898486901        5.1679309105
  H        14.2796477640       11.4186390803        5.6686448435
  H        10.1328101020       10.1126012647       10.6237524519
      57
 i =      306, time =      153.000, E =      -287.9997514812
  C        17.3160117692       10.3791909873        6.3951198612
  C        16.3657222804        9.9436308793        7.2826367267
  C        16.7864530034        9.5950780819        8.6264411985
  C        18.1876531672        9.4534537619        8.9587576735
  C        19.1408432368        9.8005240319        8.0191068556
  C        18.7055872658       10.3041849975        6.7778781651
  C        15.8128707863        9.1713632578        9.6171234384
  C        14.4014191316        9.1718922914        9.2611834083
  C        14.0042298663        9.9301428143        8.0031356904
  C        14.9414617881        9.6331985838        6.8692752018
  C        13.4550206580        8.8332496280       10.1598220387
  C        11.9813112793        8.8437186878        9.8923604125
  C        11.6845015647        9.9227893504        8.8572136987
  C        12.5225644063        9.6815210088        7.5827650317
  C        11.4001491614        7.4852038885        9.5524303030
  C        10.2036202300        7.3962350656        8.6721749386
  C         9.4927938958        8.6370382552        8.2257899256
  C        10.1603356589        9.9662879219        8.6235138206
  N         9.4805979159       10.5013302235        9.9100740554
  C         9.5170757635       12.0453937570       10.0036937939
  O        11.3428373593        9.2364365340       11.1328493785
  O        11.8738082749        6.4652142479       10.1116167249
  C         9.5708343740        6.1186171652        8.5330040063
  O        10.0079389657        5.1525150631        9.2396087220
  O         8.4388707882        8.6669045514        7.5702869600
  O        13.6649904311        8.4665199050       11.4632499978
  O        14.8478932074        8.1593424968        6.6831539421
  O        16.1462576381        8.6525352564       10.7496563210
  O        18.5931312228        8.9955356563       10.1634475261
  N         8.4972423366        5.9592365949        7.7769453622
  C         8.0722601053        9.9659064130       10.1341121462
  H        17.0482000399       10.7737165946        5.4352529517
  H        19.4040972393       10.6624572105        6.0727339535
  H         9.8805473365       10.5774281558        7.7184420892
  H        15.5098438710        7.9001782200        6.0592939525
  H        14.0641234445       11.0396211764        8.2522571455
  H        12.2463734643       10.3212998286        6.7380957876
  H        12.4226955392        8.6106826086        7.2375320001
  H        17.7181253437        8.7034910924       10.6805705927
  H        14.6869418392        8.4185639800       11.4748400261
  H         7.7069210647       10.2049909432       11.1353498546
  H         7.3662110057       10.3228882009        9.3720652832
  H         8.0517368425        8.8569195308       10.0606092693
  H        10.5905847370       12.2422600197        9.9641153249
  H         9.0200609908       12.4582305103        9.1290682811
  H         9.1170490893       12.3164277423       10.9793905436
  H         8.0461660435        5.0896425334        7.5633302621
  H         8.1291798774        6.8246662020        7.4630589945
  H        11.5775699449        8.5792817135       11.8527943593
  H        11.9713630756       10.9117474138        9.2373479745
  C        14.4978594151       10.3328200173        5.5992070935
  H        20.1917729439        9.7824189903        8.2475469476
  H        10.9025498691        5.3983674956        9.7618916894
  H        15.3269008987       10.2377009786        4.8286212733
  H        13.5537144262        9.7983670322        5.1733313708
  H        14.2826581055       11.4126310635        5.6697394001
  H        10.1287570839       10.1119925042       10.6335490025
      57
 i =      307, time =      153.500, E =      -287.9993458684
  C        17.3107985997       10.3762147351        6.3943922241
  C        16.3670475585        9.9438686269        7.2841891410
  C        16.7887688878        9.5960532121        8.6244523924
  C        18.1867110988        9.4540561990        8.9561766973
  C        19.1415798141        9.7972196006        8.0182231759
  C        18.7072392298       10.3031124888        6.7782604515
  C        15.8136583516        9.1726474158        9.6150837447
  C        14.4045597751        9.1749013983        9.2610508112
  C        14.0047314837        9.9299174041        8.0032363313
  C        14.9411675446        9.6318384030        6.8696485427
  C        13.4556844358        8.8330557600       10.1591871363
  C        11.9786641757        8.8451895438        9.8925852366
  C        11.6806871360        9.9239849658        8.8565386626
  C        12.5222718464        9.6802207607        7.5840676510
  C        11.3996364179        7.4883166586        9.5498690303
  C        10.2041150401        7.3992394562        8.6707583286
  C         9.4929468619        8.6385651791        8.2303136448
  C        10.1571985234        9.9640384771        8.6258516864
  N         9.4798475482       10.5008482075        9.9087181180
  C         9.5232840944       12.0457647793       10.0065112296
  O        11.3459213603        9.2344008958       11.1314472123
  O        11.8758815121        6.4650395682       10.1115031356
  C         9.5712062127        6.1156045130        8.5321345171
  O        10.0062670372        5.1533654726        9.2384012734
  O         8.4418068213        8.6659305174        7.5676100121
  O        13.6650878689        8.4681229756       11.4608131497
  O        14.8490027907        8.1609782399        6.6852335265
  O        16.1448324311        8.6525675586       10.7489435327
  O        18.5933769467        8.9988654317       10.1622653768
  N         8.4959439745        5.9565225053        7.7787884202
  C         8.0692685407        9.9696956008       10.1323395827
  H        17.0493421239       10.7694541234        5.4298387079
  H        19.4022357522       10.6564764819        6.0725468747
  H         9.8809533503       10.5780707166        7.7090167919
  H        15.5251227427        7.9020821484        6.0645425232
  H        14.0624375095       11.0441329532        8.2559359667
  H        12.2403497317       10.3025974247        6.7393327224
  H        12.4102295238        8.6165688288        7.2348210243
  H        17.7048432702        8.6990601539       10.6916109020
  H        14.6788469365        8.4178939536       11.4704484605
  H         7.7024633162       10.2098530439       11.1377566993
  H         7.3768790448       10.3088594969        9.3585483426
  H         8.0462884913        8.8533374684       10.0573677252
  H        10.5920765413       12.2393197519        9.9608055626
  H         9.0158234823       12.4628819292        9.1296325724
  H         9.1098145801       12.3162711720       10.9858035751
  H         8.0321958573        5.0793479989        7.5667308305
  H         8.1321653630        6.8171820839        7.4711436848
  H        11.5745931825        8.5736045820       11.8461307620
  H        11.9699043698       10.9130975124        9.2397864077
  C        14.4991405945       10.3348931055        5.5988658896
  H        20.1937439211        9.7729476718        8.2440066554
  H        10.8973971240        5.3957039003        9.7545817430
  H        15.3235708275       10.2440255888        4.8366347462
  H        13.5668862911        9.8090882651        5.1801731994
  H        14.2858249217       11.4060979770        5.6716071980
  H        10.1240539516       10.1110199855       10.6447371634
      57
 i =      308, time =      154.000, E =      -287.9987743203
  C        17.3059287028       10.3731670034        6.3937943263
  C        16.3683971549        9.9440382350        7.2859838272
  C        16.7911060465        9.5969138148        8.6224609007
  C        18.1855735710        9.4546188260        8.9537827784
  C        19.1423022168        9.7940769672        8.0169436888
  C        18.7085560187       10.3019522075        6.7788453792
  C        15.8144375130        9.1737690050        9.6129417488
  C        14.4077533715        9.1782082763        9.2608354022
  C        14.0050143626        9.9298408010        8.0034069891
  C        14.9409354291        9.6303927073        6.8699706900
  C        13.4562809987        8.8326965911       10.1588402611
  C        11.9761233316        8.8468361060        9.8928162494
  C        11.6766010049        9.9251961172        8.8557183538
  C        12.5220475637        9.6786321812        7.5855667680
  C        11.3987864156        7.4912599842        9.5470480204
  C        10.2046584170        7.4027267195        8.6693408001
  C         9.4934218250        8.6397196872        8.2350513022
  C        10.1538979469        9.9618697169        8.6279406607
  N         9.4788634056       10.5004843808        9.9072518795
  C         9.5296600233       12.0458095046       10.0093328828
  O        11.3489922140        9.2322728587       11.1301842150
  O        11.8780495468        6.4648868055       10.1113959177
  C         9.5716940660        6.1127577581        8.5312350892
  O        10.0046231115        5.1538517310        9.2373698932
  O         8.4447755730        8.6649402872        7.5648964307
  O        13.6653164600        8.4697285251       11.4581573206
  O        14.8500740280        8.1627824060        6.6874063592
  O        16.1433986652        8.6526491695       10.7482254092
  O        18.5934011387        9.0022051341       10.1611283335
  N         8.4946731676        5.9535775471        7.7806981301
  C         8.0662427298        9.9733311865       10.1305572843
  H        17.0505980132       10.7651092788        5.4233856681
  H        19.4029680173       10.6512644060        6.0703252094
  H         9.8820441634       10.5787875398        7.7025370619
  H        15.5423660830        7.9034717661        6.0683623511
  H        14.0612294867       11.0461320200        8.2586930926
  H        12.2337438641       10.2845638320        6.7407190292
  H        12.3978480297        8.6243903703        7.2327124113
  H        17.6940928719        8.6961139018       10.7005742687
  H        14.6711684878        8.4170056185       11.4670922401
  H         7.6985639378       10.2157161929       11.1399782455
  H         7.3880706044       10.2955165536        9.3447503451
  H         8.0415894851        8.8515330753       10.0544500024
  H        10.5939230576       12.2378364587        9.9576773043
  H         9.0111518568       12.4677664990        9.1308998145
  H         9.1023374169       12.3165691130       10.9916512778
  H         8.0183942668        5.0685109565        7.5710172426
  H         8.1328233056        6.8135973547        7.4766581276
  H        11.5716193923        8.5694358792       11.8376557010
  H        11.9687421197       10.9141670906        9.2428589823
  C        14.5003860609       10.3368105802        5.5981572283
  H        20.1964769778        9.7628634946        8.2408412516
  H        10.8914435168        5.3946682755        9.7460597660
  H        15.3179678603       10.2503138892        4.8456144461
  H        13.5835483631        9.8216919894        5.1881682929
  H        14.2890508498       11.3996461521        5.6743616852
  H        10.1184706857       10.1097779438       10.6569093731
      57
 i =      309, time =      154.500, E =      -287.9979925407
  C        17.3015043648       10.3700955657        6.3933034954
  C        16.3697214444        9.9441340594        7.2879905205
  C        16.7934227896        9.5976462390        8.6205069535
  C        18.1842683540        9.4551262653        8.9516284855
  C        19.1430196794        9.7911287768        8.0152686582
  C        18.7094977630       10.3007094075        6.7796162944
  C        15.8152174825        9.1747194079        9.6107215516
  C        14.4109351434        9.1817700602        9.2605514737
  C        14.0050685556        9.9299270408        8.0036446928
  C        14.9407768901        9.6288938136        6.8702433615
  C        13.4568073348        8.8321909441       10.1587512602
  C        11.9737357959        8.8486406596        9.8930334677
  C        11.6722989536        9.9264145103        8.8547766430
  C        12.5218889981        9.6767696392        7.5872893798
  C        11.3976296033        7.4939581954        9.5440210033
  C        10.2052359386        7.4066261906        8.6679505373
  C         9.4941969304        8.6404764093        8.2399206503
  C        10.1504711471        9.9598415504        8.6297327879
  N         9.4776712365       10.5002352629        9.9057373258
  C         9.5360472699       12.0455498687       10.0121258816
  O        11.3520001179        9.2300903231       11.1290654547
  O        11.8802803439        6.4647911945       10.1112725271
  C         9.5722730756        6.1101579496        8.5303005243
  O        10.0030295980        5.1539405756        9.2365257080
  O         8.4477527539        8.6639405168        7.5621796467
  O        13.6656412991        8.4713186055       11.4553141801
  O        14.8511510601        8.1647088823        6.6895894243
  O        16.1419782127        8.6527794927       10.7475063037
  O        18.5931706636        9.0055092377       10.1600621584
  N         8.4934115111        5.9503361912        7.7826482654
  C         8.0632295783        9.9767370421       10.1288115685
  H        17.0519577746       10.7606028092        5.4162367411
  H        19.4062904894       10.6468738755        6.0660696631
  H         9.8838148218       10.5793318619        7.6994599407
  H        15.5604893740        7.9046510906        6.0715798412
  H        14.0605035546       11.0454458205        8.2604006731
  H        12.2265437056       10.2679370896        6.7417889103
  H        12.3858021369        8.6335624334        7.2312688703
  H        17.6863462022        8.6949205057       10.7069334629
  H        14.6645579059        8.4158649011       11.4649131993
  H         7.6952802506       10.2224868198       11.1415771733
  H         7.3992912984       10.2832771369        9.3306096340
  H         8.0377608501        8.8518602086       10.0520336661
  H        10.5964347899       12.2379107792        9.9548320807
  H         9.0064487922       12.4726034529        9.1333061055
  H         9.0950834388       12.3171700842       10.9963870020
  H         8.0054800095        5.0582783441        7.5764142510
  H         8.1309704563        6.8142659532        7.4793905484
  H        11.5687781963        8.5665214372       11.8278031194
  H        11.9678083834       10.9148332079        9.2464370859
  C        14.5016278209       10.3385504110        5.5971696531
  H        20.1997940048        9.7522746217        8.2380763226
  H        10.8850882439        5.3952980395        9.7366664330
  H        15.3107101092       10.2564082965        4.8549399599
  H        13.6025589899        9.8354823081        5.1967717764
  H        14.2921831890       11.3940108245        5.6780730840
  H        10.1118771350       10.1083918296       10.6694068891
      57
 i =      310, time =      155.000, E =      -287.9968804178
  C        17.2975486372       10.3670027586        6.3928832768
  C        16.3709929832        9.9441539036        7.2902047221
  C        16.7957135849        9.5982493115        8.6186011843
  C        18.1828090260        9.4555746817        8.9497223891
  C        19.1437548620        9.7883565865        8.0131872257
  C        18.7100683027       10.2993826501        6.7805423141
  C        15.8160174918        9.1755056722        9.6084172732
  C        14.4140871056        9.1855932649        9.2602121858
  C        14.0048894161        9.9301768989        8.0039448395
  C        14.9406993495        9.6273518496        6.8704730833
  C        13.4572732884        8.8315537368       10.1588817698
  C        11.9715074767        8.8506091173        9.8932190400
  C        11.6677758755        9.9276498282        8.8537267794
  C        12.5217885296        9.6746395630        7.5892819214
  C        11.3961865473        7.4963850648        9.5408002824
  C        10.2058414323        7.4109173755        8.6665946843
  C         9.4952557007        8.6408298153        8.2449094154
  C        10.1469088181        9.9579737355        8.6312251047
  N         9.4762812560       10.5000920639        9.9042152512
  C         9.5423946080       12.0450068674       10.0149001175
  O        11.3549392931        9.2278665181       11.1280681586
  O        11.8825733668        6.4647852662       10.1111079184
  C         9.5729207124        6.1078390945        8.5293102702
  O        10.0014808875        5.1536101725        9.2358606217
  O         8.4507646742        8.6629212884        7.5594520777
  O        13.6660328907        8.4728988795       11.4522763475
  O        14.8522982810        8.1667380774        6.6917324896
  O        16.1405700905        8.6529598919       10.7467786134
  O        18.5926632743        9.0087870297       10.1590692890
  N         8.4921089639        5.9467434226        7.7846296926
  C         8.0602277112        9.9799088398       10.1271150059
  H        17.0534434474       10.7557680828        5.4086964614
  H        19.4119664771       10.6431605733        6.0599888518
  H         9.8862282590       10.5795567334        7.6999930244
  H        15.5786029855        7.9059567502        6.0750945486
  H        14.0602445150       11.0420857212        8.2610089094
  H        12.2186631812       10.2531150374        6.7421731454
  H        12.3741349876        8.6434979538        7.2304802058
  H        17.6817700812        8.6956303776       10.7104297333
  H        14.6595196160        8.4144321676       11.4639723297
  H         7.6925909838       10.2301660257       11.1421886979
  H         7.4102571381       10.2723184845        9.3158959456
  H         8.0348418071        8.8544955350       10.0502406931
  H        10.5998880290       12.2395940984        9.9523193800
  H         9.0020227829       12.4772076108        9.1372397569
  H         9.0883850130       12.3179378793       10.9996263672
  H         7.9938881902        5.0494583592        7.5831663878
  H         8.1267144934        6.8188974784        7.4794458296
  H        11.5661940586        8.5644027079       11.8170259577
  H        11.9670109781       10.9149942644        9.2504321249
  C        14.5029301806       10.3401382884        5.5960015266
  H        20.2034944861        9.7411431581        8.2356676475
  H        10.8786970688        5.3975928461        9.7266550941
  H        15.3024748587       10.2622460264        4.8640168531
  H        13.6227189782        9.8497920794        5.2054372219
  H        14.2951326695       11.3897785551        5.6828504534
  H        10.1040827237       10.1069674037       10.6817503231
      57
 i =      311, time =      155.500, E =      -287.9954086162
  C        17.2941213188       10.3639216560        6.3925001245
  C        16.3721736568        9.9440961128        7.2925985405
  C        16.7979504894        9.5987149636        8.6167738371
  C        18.1812265846        9.4559584012        8.9480855234
  C        19.1445237188        9.7857670254        8.0107166670
  C        18.7102846600       10.2979927092        6.7815633903
  C        15.8168459619        9.1761250064        9.6060488648
  C        14.4171585420        9.1896459877        9.2598353970
  C        14.0044745226        9.9305769593        8.0042958466
  C        14.9407103725        9.6257918668        6.8706639647
  C        13.4576874465        8.8308072568       10.1591905080
  C        11.9694644044        8.8527266233        9.8933526360
  C        11.6630726338        9.9288982100        8.8525938557
  C        12.5217367452        9.6722858834        7.5915633885
  C        11.3944942003        7.4984944389        9.5374311678
  C        10.2064629546        7.4155346623        8.6652935709
  C         9.4965700080        8.6407722775        8.2499543321
  C        10.1432406502        9.9562979975        8.6324116970
  N         9.4747153770       10.5000486950        9.9027406916
  C         9.5486007445       12.0442037720       10.0176370683
  O        11.3577721053        9.2256429246       11.1271733272
  O        11.8849038887        6.4649008073       10.1108780492
  C         9.5736055112        6.1058539830        8.5282532198
  O         9.9999842092        5.1528460636        9.2353709010
  O         8.4538089846        8.6618812480        7.5567336055
  O        13.6664634358        8.4744584523       11.4490678536
  O        14.8535651464        8.1688324003        6.6937703405
  O        16.1391857139        8.6531907789       10.7460408960
  O        18.5918684305        9.0120177528       10.1581582424
  N         8.4907206843        5.9428333840        7.7866040668
  C         8.0572622332        9.9828264030       10.1254867173
  H        17.0550676319       10.7504791655        5.4011725756
  H        19.4195038490       10.6399252636        6.0525520290
  H         9.8891792084       10.5794009562        7.7041971819
  H        15.5956890448        7.9076772530        6.0796775946
  H        14.0604399658       11.0362432687        8.2604955094
  H        12.2101383942       10.2405468175        6.7416225112
  H        12.3629878281        8.6534192529        7.2303078262
  H        17.6805072737        8.6983338059       10.7108692841
  H        14.6565302736        8.4126949386       11.4643080841
  H         7.6904790367       10.2386904420       11.1414987076
  H         7.4206394151       10.2628846226        9.3006007911
  H         8.0328918378        8.8594441266       10.0491992066
  H        10.6044308792       12.2428923991        9.9502124782
  H         8.9981880640       12.4813788189        9.1429634288
  H         9.0826076753       12.3187465364       11.0010484837
  H         7.9840658200        5.0427205246        7.5913959582
  H         8.1204480405        6.8266551870        7.4771238455
  H        11.5640480352        8.5625333967       11.8059924490
  H        11.9662628814       10.9145594966        9.2547138396
  C        14.5043578422       10.3416056032        5.5947802013
  H        20.2072984749        9.7295508697        8.2335783357
  H        10.8727388286        5.4015150379        9.7164067349
  H        15.2941313664       10.2677100576        4.8720757350
  H        13.6423437297        9.8636640480        5.2134195567
  H        14.2978057003       11.3874681207        5.6887470251
  H        10.0950125769       10.1056147816       10.6933561870
      57
 i =      312, time =      156.000, E =      -287.9937948881
  C        17.2912385225       10.3608511730        6.3921180348
  C        16.3732416767        9.9439601922        7.2951657828
  C        16.8001305379        9.5990405251        8.6150356412
  C        18.1795390044        9.4562794763        8.9467111636
  C        19.1453485247        9.7833349410        8.0078590156
  C        18.7101832240       10.2965523879        6.7826145940
  C        15.8177166263        9.1765808082        9.6036149590
  C        14.4201313206        9.1939368170        9.2594361856
  C        14.0038196155        9.9311043287        8.0046853172
  C        14.9408158766        9.6242219868        6.8708222643
  C        13.4580663147        8.8299677660       10.1596369532
  C        11.9676072375        8.8549977771        9.8934152998
  C        11.6581830724        9.9301669191        8.8513929057
  C        12.5217188680        9.6697449470        7.5941624560
  C        11.3925758201        7.5002708277        9.5339254331
  C        10.2070952114        7.4204555545        8.6640536959
  C         9.4981221761        8.6403015208        8.2550428792
  C        10.1394617950        9.9548193175        8.6333145825
  N         9.4729777447       10.5000995241        9.9013501119
  C         9.5546491027       12.0431542971       10.0203465132
  O        11.3604902121        9.2234441601       11.1263483143
  O        11.8872704008        6.4651680971       10.1105567227
  C         9.5742993736        6.1042256610        8.5271080007
  O         9.9985297669        5.1516345579        9.2350438958
  O         8.4569169456        8.6608065148        7.5540153323
  O        13.6669187776        8.4760023738       11.4456816582
  O        14.8550047797        8.1709798289        6.6956707608
  O        16.1378201782        8.6534753623       10.7452828372
  O        18.5907760386        9.0152177416       10.1573240602
  N         8.4891866623        5.9386452645        7.7885489355
  C         8.0543222082        9.9855189074       10.1239142891
  H        17.0568579416       10.7445633274        5.3939920744
  H        19.4283327950       10.6368705484        6.0443033905
  H         9.8925445383       10.5788981694        7.7119933207
  H        15.6110605319        7.9100515285        6.0859819906
  H        14.0610756963       11.0282266798        8.2588791306
  H        12.2009811367       10.2304020795        6.7400538002
  H        12.3523623339        8.6626015457        7.2306765281
  H        17.6825929944        8.7030780761       10.7081919691
  H        14.6558751205        8.4106441608       11.4659128836
  H         7.6888724493       10.2480944423       11.1392714053
  H         7.4303055401       10.2550567259        9.2846602293
  H         8.0319305381        8.8665924878       10.0490055669
  H        10.6101308380       12.2477969256        9.9485596607
  H         8.9951621438       12.4850035522        9.1506817476
  H         9.0780013606       12.3195002790       11.0004782773
  H         7.9762225308        5.0384038945        7.6012440218
  H         8.1126897501        6.8364118555        7.4728612583
  H        11.5625120339        8.5602773081       11.7953164787
  H        11.9654692678       10.9134615957        9.2591969367
  C        14.5059993144       10.3430220195        5.5936315619
  H        20.2109445495        9.7174710628        8.2317336141
  H        10.8676290570        5.4070374625        9.7062079007
  H        15.2865164883       10.2727554565        4.8784033028
  H        13.6597612019        9.8761951237        5.2199905850
  H        14.3001744761       11.3873878336        5.6958499197
  H        10.0845564290       10.1044130420       10.7038107899
      57
 i =      313, time =      156.500, E =      -287.9926575702
  C        17.2889806571       10.3578617368        6.3917151733
  C        16.3741538092        9.9437505721        7.2978350927
  C        16.8021993969        9.5992156030        8.6134389691
  C        18.1778079750        9.4565354843        8.9456165767
  C        19.1462278709        9.7810906452        8.0046939714
  C        18.7098117609       10.2951122675        6.7835975636
  C        15.8186182379        9.1768643892        9.6011766292
  C        14.4229161634        9.1983694636        9.2590396255
  C        14.0029378623        9.9317105653        8.0050875333
  C        14.9410174714        9.6226873572        6.8709503880
  C        13.4584199631        8.8290729045       10.1601687783
  C        11.9659784096        8.8573698435        9.8933869988
  C        11.6532210497        9.9314299921        8.8501691035
  C        12.5217149910        9.6671264473        7.5970289823
  C        11.3905038184        7.5016636691        9.5303804819
  C        10.2077180141        7.4255343935        8.6629115549
  C         9.4998547092        8.6394318355        8.2600375137
  C        10.1356622990        9.9535694710        8.6339481442
  N         9.4711121794       10.5002393290        9.9001090362
  C         9.5603983177       12.0418950000       10.0229717624
  O        11.3630200808        9.2213498637       11.1255814570
  O        11.8896130257        6.4656077192       10.1101261011
  C         9.5749549070        6.1030076918        8.5258825620
  O         9.9971437117        5.1499992744        9.2348727793
  O         8.4600448670        8.6597076897        7.5513541702
  O        13.6673855713        8.4774966224       11.4421950155
  O        14.8566230330        8.1731211493        6.6973686751
  O        16.1364997798        8.6538104803       10.7445114842
  O        18.5894097324        9.0183286050       10.1565786981
  N         8.4874909431        5.9343492983        7.7903953509
  C         8.0514632155        9.9879671457       10.1224077774
  H        17.0587916843       10.7380114095        5.3876228607
  H        19.4375997892       10.6337520292        6.0360527359
  H         9.8960758239       10.5781916595        7.7229418741
  H        15.6238623957        7.9131784603        6.0943124952
  H        14.0621208679       11.0187030996        8.2562594099
  H        12.1914952064       10.2229470436        6.7376043054
  H        12.3425015845        8.6701114996        7.2314839203
  H        17.6879394937        8.7097334922       10.7025181876
  H        14.6576615387        8.4083462342       11.4686910071
  H         7.6877066019       10.2581983522       11.1354177193
  H         7.4389782496       10.2490459546        9.2685096528
  H         8.0319837147        8.8754971257       10.0497407632
  H        10.6167828861       12.2541339616        9.9474490667
  H         8.9931709830       12.4879276560        9.1602914064
  H         9.0748646033       12.3201107752       10.9978904888
  H         7.9706193425        5.0366955597        7.6125528351
  H         8.1042301879        6.8466671855        7.4672696015
  H        11.5617888897        8.5570601060       11.7858495581
  H        11.9645587164       10.9116926986        9.2636930343
  C        14.5079023100       10.3444379671        5.5927071678
  H        20.2140879887        9.7051814044        8.2300939482
  H        10.8638806799        5.4139741166        9.6965814937
  H        15.2806137819       10.2772363698        4.8821762981
  H        13.6728841334        9.8862027671        5.2242813761
  H        14.3021955563       11.3896308073        5.7040402642
  H        10.0729171426       10.1034498768       10.7125131500
      57
 i =      314, time =      157.000, E =      -287.9926920166
  C        17.2873593135       10.3549555864        6.3912697465
  C        16.3748952828        9.9434708731        7.3005854074
  C        16.8041503488        9.5992375581        8.6119983681
  C        18.1760621251        9.4567341471        8.9447800492
  C        19.1471715655        9.7790102040        8.0012502839
  C        18.7092194557       10.2936924624        6.7844359038
  C        15.8195532122        9.1769765859        9.5987469662
  C        14.4254886982        9.2029358740        9.2586620853
  C        14.0018313303        9.9323465892        8.0054817814
  C        14.9413165411        9.6211989644        6.8710542212
  C        13.4587683209        8.8281436612       10.1607427175
  C        11.9645774773        8.8598344900        9.8932505467
  C        11.6482001499        9.9326851377        8.8489430784
  C        12.5216990900        9.6644918866        7.6001492050
  C        11.3883127154        7.5026698163        9.5268207462
  C        10.2083251578        7.4307236476        8.6618770032
  C         9.5017398387        8.6381753699        8.2649060882
  C        10.1318564898        9.9525387689        8.6343606332
  N         9.4691241039       10.5004653988        9.8990468538
  C         9.5658569168       12.0404385210       10.0255120711
  O        11.3653482846        9.2193874156       11.1248507013
  O        11.8919206767        6.4662406817       10.1095633947
  C         9.5755393378        6.1022077563        8.5245646642
  O         9.9958242634        5.1479495004        9.2348422455
  O         8.4632130841        8.6585717868        7.5487501588
  O        13.6678727584        8.4789383395       11.4386173439
  O        14.8584404356        8.1752472631        6.6988534325
  O        16.1352203793        8.6541989485       10.7437176431
  O        18.5877797903        9.0213620244       10.1559125743
  N         8.4856003725        5.9300443850        7.7921205572
  C         8.0486753431        9.9902239686       10.1209291603
  H        17.0608722974       10.7307254600        5.3823170460
  H        19.4466430592       10.6302796214        6.0284210503
  H         9.8995553334       10.5775136615        7.7365820361
  H        15.6338111600        7.9171118525        6.1048859992
  H        14.0635558767       11.0083249203        8.2527452172
  H        12.1818608373       10.2180824710        6.7345497026
  H        12.3334155764        8.6753110008        7.2326356363
  H        17.6963993260        8.7181944246       10.6940504000
  H        14.6617624947        8.4058543215       11.4725233003
  H         7.6868520533       10.2690300568       11.1299089606
  H         7.4466686429       10.2448348991        9.2523572984
  H         8.0330346809        8.8857133188       10.0514556663
  H        10.6241703414       12.2617802644        9.9469311015
  H         8.9922991597       12.4901273587        9.1717160385
  H         9.0733201868       12.3205348029       10.9933981845
  H         7.9671944872        5.0374225555        7.6253061018
  H         8.0956894849        6.8561891808        7.4608728341
  H        11.5620122182        8.5523730083       11.7780921400
  H        11.9634524285       10.9092632659        9.2681174711
  C        14.5101294609       10.3459338658        5.5921120524
  H        20.2164940120        9.6927186886        8.2285768174
  H        10.8618180539        5.4222184059        9.6877953435
  H        15.2770833783       10.2811432459        4.8828572959
  H        13.6803342328        9.8929772077        5.2257221598
  H        14.3039175732       11.3940520577        5.7133003530
  H        10.0601481888       10.1027618100       10.7191773129
      57
 i =      315, time =      157.500, E =      -287.9941841749
  C        17.2863944453       10.3521544716        6.3907734204
  C        16.3754510381        9.9431285376        7.3033707980
  C        16.8059622564        9.5991037255        8.6107390281
  C        18.1743455893        9.4568842949        8.9441788145
  C        19.1481747281        9.7770850983        7.9975899663
  C        18.7084572844       10.2923218359        6.7850518079
  C        15.8205120571        9.1769164950        9.5963612411
  C        14.4278061363        9.2075907608        9.2583219954
  C        14.0005121048        9.9329495742        8.0058421390
  C        14.9417101830        9.6197786061        6.8711387824
  C        13.4591293844        8.8272086671       10.1613121274
  C        11.9634126974        8.8623612032        9.8929917477
  C        11.6431757850        9.9339169457        8.8477451955
  C        12.5216399531        9.6619203240        7.6034691886
  C        11.3860554699        7.5032859886        9.5232987629
  C        10.2089064717        7.4359305358        8.6609678732
  C         9.5037328721        8.6365604926        8.2695758242
  C        10.1280922020        9.9517164095        8.6346091335
  N         9.4670321301       10.5007753519        9.8981940995
  C         9.5710092760       12.0388056821       10.0279450300
  O        11.3674464408        9.2175888645       11.1241523140
  O        11.8941629110        6.4670779258       10.1088521717
  C         9.5760164712        6.1018300968        8.5231569198
  O         9.9945850555        5.1455197744        9.2349376438
  O         8.4664157094        8.6573940535        7.5462248961
  O        13.6683970943        8.4803110430       11.4349893338
  O        14.8604476026        8.1773371126        6.7001154590
  O        16.1339868986        8.6546405258       10.7428984791
  O        18.5859193796        9.0243083133       10.1553167540
  N         8.4835148859        5.9258704679        7.7936953102
  C         8.0459690720        9.9923353239       10.1194400074
  H        17.0630740523       10.7227042789        5.3782891280
  H        19.4547946835       10.6262353736        6.0220148647
  H         9.9027045868       10.5771968107        7.7521871188
  H        15.6407909130        7.9217819768        6.1176284746
  H        14.0653508852       10.9979404279        8.2485037792
  H        12.1723880031       10.2156354884        6.7313156692
  H        12.3251928849        8.6776877592        7.2340532489
  H        17.7076361465        8.7282154749       10.6831941124
  H        14.6678307053        8.4032694881       11.4772102506
  H         7.6861615709       10.2805454407       11.1228565595
  H         7.4533876434       10.2423937196        9.2366231735
  H         8.0350424300        8.8965974082       10.0541672075
  H        10.6319178879       12.2705118209        9.9470587399
  H         8.9925623320       12.4916132377        9.1846652629
  H         9.0734279090       12.3207555015       10.9872867293
  H         7.9657688441        5.0401666987        7.6393363013
  H         8.0876828928        6.8638511538        7.4541912954
  H        11.5632578588        8.5459474679       11.7723953823
  H        11.9620924248       10.9062429658        9.2723633335
  C        14.5126902866       10.3475617277        5.5919162441
  H        20.2179592007        9.6802275190        8.2271138863
  H        10.8616691593        5.4315654009        9.6801276958
  H        15.2763538556       10.2844659771        4.8801309525
  H        13.6813109107        9.8961184732        5.2240102616
  H        14.3054090937       11.4002748259        5.7234937192
  H        10.0464688514       10.1023622005       10.7235669473
      57
 i =      316, time =      158.000, E =      -287.9966795321
  C        17.2860902233       10.3494631133        6.3902271835
  C        16.3758162473        9.9427316969        7.3061544241
  C        16.8076243292        9.5988127649        8.6096775968
  C        18.1726957614        9.4569981121        8.9437785750
  C        19.1492283001        9.7752965397        7.9937656075
  C        18.7075687917       10.2910187387        6.7853817931
  C        15.8214849847        9.1766842495        9.5940461235
  C        14.4298409309        9.2123075220        9.2580346359
  C        13.9989899231        9.9334551573        8.0061439470
  C        14.9421943093        9.6184400380        6.8712095766
  C        13.4595224523        8.8262925876       10.1618344464
  C        11.9624827589        8.8649272303        9.8925987053
  C        11.6381831936        9.9351126263        8.8465998427
  C        12.5215022181        9.6594681890        7.6069348195
  C        11.3837761480        7.5035231446        9.5198508668
  C        10.2094557597        7.4410807703        8.6601963258
  C         9.5057947430        8.6346191038        8.2739947047
  C        10.1244030793        9.9510772342        8.6347636197
  N         9.4648443058       10.5011694928        9.8975672441
  C         9.5758813652       12.0370083003       10.0302587079
  O        11.3693022525        9.2159608491       11.1234947296
  O        11.8963189155        6.4681264166       10.1079766220
  C         9.5763564065        6.1018633291        8.5216621404
  O         9.9934392544        5.1427469653        9.2351443679
  O         8.4696587288        8.6561646929        7.5437892321
  O        13.6689859545        8.4816026631       11.4313392743
  O        14.8626260006        8.1793839974        6.7011650996
  O        16.1327977111        8.6551360660       10.7420484258
  O        18.5838687017        9.0271752022       10.1547724742
  N         8.4812467203        5.9219493878        7.7951067430
  C         8.0433421467        9.9943651899       10.1178869903
  H        17.0653662580       10.7139612822        5.3756306073
  H        19.4615338912       10.6214493051        6.0172865069
  H         9.9052379758       10.5776520463        7.7689405029
  H        15.6450005946        7.9270408172        6.1323001280
  H        14.0674810734       10.9884140653        8.2437102597
  H        12.1633761725       10.2153169343        6.7283873894
  H        12.3178952162        8.6769924603        7.2357062424
  H        17.7211582670        8.7394946928       10.6704887442
  H        14.6753863697        8.4007063787       11.4825178659
  H         7.6854639917       10.2927564696       11.1144450797
  H         7.4592235420       10.2416263827        9.2217074417
  H         8.0379494966        8.9074629218       10.0578756687
  H        10.6396175570       12.2800982532        9.9478742845
  H         8.9938897022       12.4924609753        9.1987726536
  H         9.0751549394       12.3207885835       10.9799595070
  H         7.9659968082        5.0442816164        7.6544821984
  H         8.0806791049        6.8688100406        7.4476387181
  H        11.5655261416        8.5377686422       11.7688015072
  H        11.9604317830       10.9027338860        9.2763590073
  C        14.5155570327       10.3493506422        5.5921329155
  H        20.2183608722        9.6678029656        8.2256360949
  H        10.8635045172        5.4418031067        9.6737392959
  H        15.2784937793       10.2872453020        4.8739931516
  H        13.6759133156        9.8957365984        5.2192255142
  H        14.3067711353       11.4077837311        5.7344751661
  H        10.0321098117       10.1022278989       10.7256036839
      57
 i =      317, time =      158.500, E =      -287.9991114025
  C        17.2864429443       10.3468746272        6.3896418430
  C        16.3759935702        9.9422888893        7.3089051182
  C        16.8091317136        9.5983633973        8.6088256297
  C        18.1711456240        9.4570898991        8.9435381293
  C        19.1503179084        9.7736207784        7.9898220374
  C        18.7065879109       10.2897927462        6.7853761338
  C        15.8224611422        9.1762798303        9.5918227662
  C        14.4315751970        9.2170723292        9.2578127150
  C        13.9972721371        9.9338020953        8.0063646587
  C        14.9427641329        9.6171919171        6.8712720986
  C        13.4599668491        8.8254172272       10.1622707315
  C        11.9617810609        8.8675146767        9.8920615313
  C        11.6332446322        9.9362602832        8.8455270916
  C        12.5212474564        9.6571686618        7.6104924830
  C        11.3815120594        7.5034013611        9.5165021669
  C        10.2099699404        7.4461112973        8.6595712668
  C         9.5078899441        8.6323859350        8.2781228068
  C        10.1208136157        9.9505868973        8.6349011477
  N         9.4625603773       10.5016512280        9.8971713651
  C         9.5805256540       12.0350497015       10.0324473065
  O        11.3709142581        9.2144880881       11.1228997314
  O        11.8983736402        6.4693895098       10.1069217071
  C         9.5765353159        6.1022856322        8.5200851340
  O         9.9924019872        5.1396695734        9.2354491192
  O         8.4729550146        8.6548707284        7.5414481363
  O        13.6696731863        8.4828029491       11.4276878571
  O        14.8649466045        8.1813919249        6.7020275832
  O        16.1316475485        8.6556871159       10.7411607185
  O        18.5816789114        9.0299836967       10.1542506273
  N         8.4788203026        5.9183888043        7.7963536926
  C         8.0407858530        9.9963861287       10.1162084025
  H        17.0677112926       10.7045290297        5.3743240392
  H        19.4664866041       10.6158063095        6.0145353173
  H         9.9068679966       10.5793467813        7.7859740928
  H        15.6469171415        7.9326653938        6.1485079488
  H        14.0699258266       10.9805704829        8.2385305520
  H        12.1551072116       10.2167824738        6.7262570215
  H        12.3115867260        8.6732339068        7.2376238389
  H        17.7362642408        8.7516610550       10.6566239621
  H        14.6838876555        8.3982891654       11.4881878045
  H         7.6845739405       10.3057180194       11.1049121288
  H         7.4642994198       10.2424008825        9.2079841800
  H         8.0416897676        8.9176200952       10.0625745584
  H        10.6468627911       12.2903094091        9.9494118634
  H         8.9961386932       12.4927989928        9.2136048049
  H         9.0783954444       12.3206783776       10.9719155721
  H         7.9674075123        5.0489485101        7.6705924515
  H         8.0750047689        6.8704796354        7.4415199083
  H        11.5687489734        8.5280795897       11.7670715618
  H        11.9584355447       10.8988659050        9.2800607413
  C        14.5186680335       10.3513028326        5.5927218902
  H        20.2176539749        9.6555059280        8.2240797346
  H        10.8672514547        5.4527084358        9.6686939984
  H        15.2832299745       10.2895576864        4.8647347476
  H        13.6650494109        9.8923861790        5.2117906877
  H        14.3081213693       11.4159940376        5.7460903262
  H        10.0173204776       10.1022990302       10.7253471949
      57
 i =      318, time =      159.000, E =      -288.0003407063
  C        17.2874437209       10.3443799001        6.3890391578
  C        16.3759911384        9.9418099851        7.3115889219
  C        16.8104793760        9.5977550263        8.6081933153
  C        18.1697288559        9.4571749544        8.9434129463
  C        19.1514208498        9.7720359923        7.9858066935
  C        18.7055409375       10.2886486775        6.7849984909
  C        15.8234261484        9.1757037758        9.5897135550
  C        14.4329934152        9.2218691714        9.2576673382
  C        13.9953683122        9.9339374190        8.0064845564
  C        14.9434130090        9.6160424378        6.8713312633
  C        13.4604799191        8.8246044679       10.1625839378
  C        11.9612997159        8.8701024872        9.8913733887
  C        11.6283852752        9.9373454698        8.8445463190
  C        12.5208361612        9.6550380416        7.6140822195
  C        11.3793003602        7.5029474651        9.5132776733
  C        10.2104473866        7.4509537076        8.6591011329
  C         9.5099803026        8.6299039569        8.2819177528
  C        10.1173498331        9.9502079357        8.6350995233
  N         9.4601787920       10.5022260459        9.8970024874
  C         9.5849997941       12.0329302237       10.0345038522
  O        11.3722844297        9.2131417605       11.1224013101
  O        11.9003107750        6.4708640536       10.1056756793
  C         9.5765351563        6.1030669920        8.5184374961
  O         9.9914928735        5.1363344216        9.2358391520
  O         8.4763136731        8.6535003525        7.5392089005
  O        13.6704936857        8.4839011214       11.4240595869
  O        14.8673637328        8.1833685635        6.7027377200
  O        16.1305321133        8.6562942335       10.7402305565
  O        18.5794213759        9.0327595646       10.1537116986
  N         8.4762758185        5.9152914850        7.7974400552
  C         8.0382947141        9.9984670562       10.1143434372
  H        17.0700580343       10.6944830489        5.3742560989
  H        19.4694097662       10.6092607203        6.0139185945
  H         9.9073131182       10.5827627620        7.8023861440
  H        15.6472674410        7.9383490810        6.1656823287
  H        14.0726590119       10.9751428397        8.2331162659
  H        12.1478551357       10.2196686477        6.7253868912
  H        12.3063622886        8.6666653516        7.2398905649
  H        17.7519423224        8.7642321465       10.6424952087
  H        14.6927691431        8.3961514507       11.4939336612
  H         7.6833024803       10.3194850502       11.0945505349
  H         7.4687325697       10.2445644025        9.1958181780
  H         8.0461825191        8.9264014190       10.0682466913
  H        10.6532623547       12.3008955904        9.9516930588
  H         8.9991023645       12.4927976014        9.2286414365
  H         9.0829779356       12.3204934539       10.9637469385
  H         7.9694445543        5.0532300107        7.6874964747
  H         8.0708682977        6.8684899867        7.4360514380
  H        11.5727973649        8.5173599592       11.7667548925
  H        11.9560854688       10.8948011671        9.2834383170
  C        14.5219346264       10.3533947147        5.5936004152
  H        20.2158694335        9.6434013661        8.2223933625
  H        10.8727116964        5.4640209642        9.6649929112
  H        15.2899977934       10.2914978155        4.8529154689
  H        13.6502137705        9.8869289788        5.2023860357
  H        14.3095790673       11.4242887352        5.7581504117
  H        10.0024091479       10.1024772278       10.7229870096
      57
 i =      319, time =      159.500, E =      -287.9997464112
  C        17.2890871803       10.3419490189        6.3884460908
  C        16.3758217823        9.9413022231        7.3141901938
  C        16.8116717404        9.5969828537        8.6077848047
  C        18.1684687402        9.4572695595        8.9433560953
  C        19.1525152408        9.7705107873        7.9817371442
  C        18.7044382985       10.2875777567        6.7842231779
  C        15.8243701522        9.1749529644        9.5877249718
  C        14.4340929020        9.2267170246        9.2576069555
  C        13.9932756409        9.9338243285        8.0064892038
  C        14.9441378112        9.6149909039        6.8713914943
  C        13.4610805216        8.8238700632       10.1627411427
  C        11.9610263966        8.8726867789        9.8905250773
  C        11.6235955184        9.9383600973        8.8436687026
  C        12.5202262125        9.6530606901        7.6176693072
  C        11.3771608477        7.5021902752        9.5101773489
  C        10.2108915620        7.4555716146        8.6587902973
  C         9.5120412670        8.6272046975        8.2853640012
  C        10.1140109772        9.9499020136        8.6354317041
  N         9.4576785078       10.5029060995        9.8970466382
  C         9.5893958745       12.0306313407       10.0364364897
  O        11.3734270601        9.2118740975       11.1220367428
  O        11.9021275424        6.4725522463       10.1042203994
  C         9.5763442984        6.1041768499        8.5167247130
  O         9.9907271867        5.1327687546        9.2363047773
  O         8.4797659281        8.6520327310        7.5370639145
  O        13.6714870890        8.4848939355       11.4204544613
  O        14.8698354873        8.1853396926        6.7033430162
  O        16.1294401960        8.6569615847       10.7392482364
  O        18.5771714352        9.0355547673       10.1531010942
  N         8.4736443551        5.9127258892        7.7983810057
  C         8.0358478005       10.0006837318       10.1122217124
  H        17.0723610109       10.6838587292        5.3752257183
  H        19.4702145542       10.6017823930        6.0154476692
  H         9.9063208122       10.5883652124        7.8174547291
  H        15.6470017296        7.9437582521        6.1832476710
  H        14.0756648863       10.9726489173        8.2275441187
  H        12.1418158917       10.2236400151        6.7261703040
  H        12.3023040923        8.6576926563        7.2426539999
  H        17.7669596887        8.7767154750       10.6290929476
  H        14.7015548434        8.3944122991       11.4994989378
  H         7.6814557551       10.3342124604       11.0836012897
  H         7.4726525898       10.2479689440        9.1854429527
  H         8.0513684600        8.9332947708       10.0749148638
  H        10.6585208280       12.3116778518        9.9547425026
  H         9.0025468090       12.4926587738        9.2434201401
  H         9.0887160135       12.3203188798       10.9560459192
  H         7.9715389947        5.0561968667        7.7051583656
  H         8.0683325353        6.8626471413        7.4313220678
  H        11.5775341166        8.5061642049       11.7672709835
  H        11.9533606166       10.8906956045        9.2864986923
  C        14.5252852199       10.3556038826        5.5946667025
  H        20.2130967454        9.6314638598        8.2205257125
  H        10.8796369814        5.4755391141        9.6625641578
  H        15.2980857519       10.2931849330        4.8391975197
  H        13.6330626476        9.8803206386        5.1917467720
  H        14.3112684705       11.4321300354        5.7705350579
  H         9.9876258320       10.1026242431       10.7188225267
      57
 i =      320, time =      160.000, E =      -287.9975514478
  C        17.2913552173       10.3395691128        6.3879022640
  C        16.3755028203        9.9407772100        7.3166721102
  C        16.8127023329        9.5960473203        8.6076071669
  C        18.1673987645        9.4573890802        8.9433216345
  C        19.1535643434        9.7690281800        7.9776602850
  C        18.7032905120       10.2865744885        6.7830420022
  C        15.8252740591        9.1740300635        9.5858778908
  C        14.4348629152        9.2315979948        9.2576394488
  C        13.9910082364        9.9334465583        8.0063690327
  C        14.9449294155        9.6140450430        6.8714555227
  C        13.4617807891        8.8232357568       10.1627089659
  C        11.9609514542        8.8752424074        9.8895155538
  C        11.6189033903        9.9392870297        8.8429118566
  C        12.5193812354        9.6512238114        7.6211939530
  C        11.3751287514        7.5011672122        9.5072242284
  C        10.2113039385        7.4598886622        8.6586457222
  C         9.5140307002        8.6243454046        8.2884168216
  C        10.1108192044        9.9496416321        8.6359549010
  N         9.4550553343       10.5037012859        9.8972825194
  C         9.5937684193       12.0281491009       10.0382386901
  O        11.3743471902        9.2106437917       11.1218484212
  O        11.9038059876        6.4744395404       10.1025502837
  C         9.5759584156        6.1055730852        8.5149708389
  O         9.9901272689        5.1290294989        9.2368327848
  O         8.4833146750        8.6504589240        7.5350238909
  O        13.6726833528        8.4857688202       11.4169018240
  O        14.8722914029        8.1873181712        6.7038897509
  O        16.1283709300        8.6576876124       10.7382134659
  O        18.5750388855        9.0384041165       10.1523597080
  N         8.4709799928        5.9107626492        7.7991855984
  C         8.0334459640       10.0030822478       10.1097954135
  H        17.0745469001       10.6727970157        5.3769544295
  H        19.4689287547       10.5934539979        6.0189921056
  H         9.9036864020       10.5964773909        7.8304837502
  H        15.6472262914        7.9484712652        6.2004246569
  H        14.0788900587       10.9733964292        8.2218835538
  H        12.1372031569       10.2283601142        6.7289193917
  H        12.2995477967        8.6469219780        7.2460726053
  H        17.7796753780        8.7884509155       10.6176640354
  H        14.7097528604        8.3932006714       11.5045844653
  H         7.6788646083       10.3499371883       11.0723805335
  H         7.4761259715       10.2524422304        9.1771164538
  H         8.0571397961        8.9378819993       10.0825594350
  H        10.6623683443       12.3223958099        9.9585500706
  H         9.0061851124       12.4926026187        9.2573440565
  H         9.0953567473       12.3202497440       10.9494888116
  H         7.9731521661        5.0569867631        7.7234447177
  H         8.0673747069        6.8529616380        7.4273722762
  H        11.5827736243        8.4951954772       11.7680003300
  H        11.9502715387       10.8867522750        9.2892330676
  C        14.5286304859       10.3578871738        5.5958026447
  H        20.2095063338        9.6197577835        8.2184512129
  H        10.8876806678        5.4869613334        9.6613340251
  H        15.3066333902       10.2947268457        4.8244428360
  H        13.6153741787        9.8735512798        5.1806939428
  H        14.3132907469       11.4389708169        5.7830203859
  H         9.9733827069       10.1025585472       10.7132965017
      57
 i =      321, time =      160.500, E =      -287.9948072366
  C        17.2942115064       10.3372351408        6.3874545868
  C        16.3750575557        9.9402491317        7.3189891685
  C        16.8135607332        9.5949542963        8.6076644512
  C        18.1665539207        9.4575472128        8.9432656568
  C        19.1545227260        9.7675794028        7.9736363654
  C        18.7021050655       10.2856313718        6.7814691476
  C        15.8261144033        9.1729443102        9.5841966249
  C        14.4352946434        9.2364748877        9.2577701802
  C        13.9885929190        9.9328161939        8.0061220969
  C        14.9457745744        9.6132154489        6.8715242942
  C        13.4625861957        8.8227247293       10.1624575336
  C        11.9610633959        8.8777334773        9.8883516322
  C        11.6143547079        9.9401062997        8.8422945702
  C        12.5182744754        9.6495115883        7.6245888827
  C        11.3732446705        7.4999257769        9.5044498837
  C        10.2116861927        7.4638116979        8.6586725930
  C         9.5158981060        8.6214010998        8.2910230245
  C        10.1078025490        9.9494143061        8.6367013895
  N         9.4523157801       10.5046191706        9.8976794644
  C         9.5981456007       12.0254911229       10.0398998029
  O        11.3750477218        9.2094154273       11.1218746344
  O        11.9053223958        6.4764978882       10.1006708487
  C         9.5753833523        6.1072021673        8.5132120265
  O         9.9897147359        5.1251913819        9.2374065624
  O         8.4869455555        8.6487785749        7.5331075373
  O        13.6741016937        8.4865107702       11.4134454599
  O        14.8746493039        8.1893085974        6.7044208854
  O        16.1273297169        8.6584664159       10.7371328145
  O        18.5731457573        9.0413301402       10.1514315426
  N         8.4683443434        5.9094429333        7.7998625919
  C         8.0311017138       10.0056800829       10.1070406434
  H        17.0765280706       10.6615051457        5.3790942747
  H        19.4657398374       10.5844558442        6.0242482880
  H         9.8993012577       10.6071852504        7.8409748240
  H        15.6490752349        7.9520512429        6.2163899709
  H        14.0822448873       10.9773733566        8.2161720787
  H        12.1341922494       10.2335043999        6.7338177922
  H        12.2982301964        8.6350968234        7.2502933812
  H        17.7883268452        8.7987438103       10.6094951824
  H        14.7169136606        8.3926334559       11.5088907515
  H         7.6754017053       10.3666033780       11.0612144336
  H         7.4791720156       10.2577857054        9.1710270873
  H         8.0633461842        8.9399619001       10.0911262348
  H        10.6646236114       12.3327556226        9.9630667404
  H         9.0097120753       12.4928463892        9.2697903185
  H         9.1026100101       12.3203759150       10.9447382933
  H         7.9738752510        5.0549934710        7.7421897936
  H         8.0678459356        6.8397022561        7.4241570884
  H        11.5883093164        8.4851800994       11.7683580788
  H        11.9468543825       10.8831939002        9.2916304889
  C        14.5318832084       10.3601935798        5.5968892490
  H        20.2053443616        9.6083877371        8.2161658705
  H        10.8964373092        5.4979430361        9.6612120510
  H        15.3147460099       10.2962227630        4.8096018688
  H        13.5988228351        9.8675320941        5.1700260555
  H        14.3157199765       11.4443275807        5.7953328994
  H         9.9601796618       10.1020636523       10.7069873967
      57
 i =      322, time =      161.000, E =      -287.9928066466
  C        17.2976308234       10.3349235371        6.3871476907
  C        16.3745099102        9.9397281438        7.3211167377
  C        16.8142434658        9.5937034421        8.6079564666
  C        18.1659581474        9.4577566810        8.9431483625
  C        19.1553504196        9.7661471342        7.9696903336
  C        18.7008731255       10.2847277313        6.7795254880
  C        15.8268743826        9.1717003340        9.5826867316
  C        14.4353884514        9.2413484714        9.2580027966
  C        13.9860419348        9.9319677508        8.0057517037
  C        14.9466660329        9.6125051892        6.8715976163
  C        13.4635039188        8.8223545093       10.1619594615
  C        11.9613493658        8.8801436496        9.8870351619
  C        11.6099584056        9.9408066179        8.8418286926
  C        12.5168798412        9.6478887546        7.6278232481
  C        11.3715306270        7.4985091219        9.5018605809
  C        10.2120444988        7.4672813180        8.6588731179
  C         9.5176087799        8.6184284552        8.2931558270
  C        10.1049568469        9.9492245144        8.6376808500
  N         9.4494474940       10.5056735460        9.8982039417
  C         9.6025735595       12.0226496574       10.0414264811
  O        11.3755380313        9.2081495760       11.1221445319
  O        11.9066668727        6.4787098546       10.0985778026
  C         9.5746295745        6.1090187930        8.5114748602
  O         9.9895027372        5.1212999902        9.2380125361
  O         8.4906686354        8.6469813781        7.5313177955
  O        13.6757646982        8.4871115867       11.4101015497
  O        14.8768555747        8.1913265691        6.7049745669
  O        16.1263160500        8.6592965152       10.7360075270
  O        18.5715797894        9.0443690919       10.1502681016
  N         8.4657700147        5.9087476787        7.8004303124
  C         8.0288112060       10.0084928503       10.1039314758
  H        17.0782328177       10.6501145910        5.3812808493
  H        19.4609686213       10.5749598999        6.0307948325
  H         9.8931313914       10.6203906396        7.8488232584
  H        15.6535263831        7.9541587828        6.2305929275
  H        14.0856398551       10.9842724481        8.2103530681
  H        12.1328664148       10.2388317769        6.7409515584
  H        12.2984487750        8.6228969353        7.2554733748
  H        17.7915290094        8.8071180405       10.6055608302
  H        14.7227341489        8.3927977590       11.5121905086
  H         7.6709594716       10.3842391472       11.0502767973
  H         7.4817964838       10.2638388230        9.1671933642
  H         8.0698628660        8.9396258033       10.1006179231
  H        10.6652454306       12.3425641412        9.9682524981
  H         9.0128821110       12.4935782603        9.2803185742
  H         9.1102621222       12.3207652301       10.9423089491
  H         7.9735188552        5.0499890182        7.7614048759
  H         8.0694631224        6.8232841771        7.4214930334
  H        11.5939936045        8.4766705284       11.7678664452
  H        11.9431296983       10.8802045049        9.2937035506
  C        14.5349993100       10.3624939686        5.5978295925
  H        20.2008696587        9.5973622495        8.2136602002
  H        10.9055722197        5.5082441585        9.6620945139
  H        15.3216770367       10.2977749117        4.7954609966
  H        13.5846747049        9.8629650110        5.1603428640
  H        14.3186243526       11.4478785701        5.8073063779
  H         9.9484140091       10.1009014756       10.7004965534
      57
 i =      323, time =      161.500, E =      -287.9923789472
  C        17.3015488963       10.3326332627        6.3870268475
  C        16.3738912405        9.9392288925        7.3230134154
  C        16.8147398703        9.5923072952        8.6084769644
  C        18.1656366871        9.4580258369        8.9429368465
  C        19.1559996878        9.7647303259        7.9658792105
  C        18.6995907005       10.2838463233        6.7772654561
  C        15.8275306814        9.1703172828        9.5813622634
  C        14.4351473746        9.2461746598        9.2583365790
  C        13.9833939784        9.9309649955        8.0052696532
  C        14.9475886049        9.6119238384        6.8716729637
  C        13.4645285115        8.8221448414       10.1611955842
  C        11.9617930937        8.8824346928        9.8855829512
  C        11.6057631732        9.9413729233        8.8415292832
  C        12.5151932828        9.6463333790        7.6308478182
  C        11.3700210844        7.4969763885        9.4994833427
  C        10.2123826541        7.4702089033        8.6592452714
  C         9.5191140591        8.6155131854        8.2947735622
  C        10.1022961510        9.9490984758        8.6388670046
  N         9.4464685006       10.5068664402        9.8988166948
  C         9.6070358040       12.0196505691       10.0428156728
  O        11.3758218972        9.2068268247       11.1226745995
  O        11.9078188960        6.4810345763       10.0962894804
  C         9.5737215069        6.1109595866        8.5098043996
  O         9.9895016874        5.1174360545        9.2386309982
  O         8.4944563255        8.6450764346        7.5296732911
  O        13.6776731626        8.4875585409       11.4069162142
  O        14.8788582842        8.1933606046        6.7055676887
  O        16.1253412289        8.6601675814       10.7348519641
  O        18.5704008158        9.0475130113       10.1488594691
  N         8.4633030726        5.9086126118        7.8009078515
  C         8.0265936701       10.0114904040       10.1004908983
  H        17.0795799727       10.6388597738        5.3831361237
  H        19.4551159965       10.5652749711        6.0380158557
  H         9.8853017206       10.6356114326        7.8541473251
  H        15.6611547616        7.9545606690        6.2426044265
  H        14.0889311138       10.9934654458        8.2043878102
  H        12.1332582667       10.2441081714        6.7502141295
  H        12.3002667794        8.6110803832        7.2616866238
  H        17.7885445764        8.8132679703       10.6064039380
  H        14.7269436301        8.3937534719       11.5142723527
  H         7.6655217653       10.4026621715       11.0397571046
  H         7.4839390198       10.2703935182        9.1655533374
  H         8.0764842068        8.9372224134       10.1109389994
  H        10.6643056091       12.3515639962        9.9739987899
  H         9.0154859696       12.4949245352        9.2885161743
  H         9.1180826477       12.3214437397       10.9425782535
  H         7.9721373776        5.0422259381        7.7809365684
  H         8.0717972936        6.8045227935        7.4191016713
  H        11.5996553177        8.4701613755       11.7661927349
  H        11.9391575406       10.8779740238        9.2954436273
  C        14.5379215060       10.3647421412        5.5985363218
  H        20.1964023486        9.5867858188        8.2109557960
  H        10.9146924935        5.5175558640        9.6638705094
  H        15.3267497665       10.2994585631        4.7828325566
  H        13.5740251267        9.8604244209        5.1522062108
  H        14.3220205477       11.4493944837        5.8186826556
  H         9.9385621999       10.0988477176       10.6944927390
      57
 i =      324, time =      162.000, E =      -287.9933819377
  C        17.3059748748       10.3303169270        6.3871276966
  C        16.3732215140        9.9387547306        7.3246827712
  C        16.8150496938        9.5907507567        8.6092261957
  C        18.1656021601        9.4583655310        8.9426016148
  C        19.1564397943        9.7633006509        7.9621739311
  C        18.6982219566       10.2829471025        6.7747104835
  C        15.8280753724        9.1687884028        9.5802029678
  C        14.4345738906        9.2510123707        9.2587751530
  C        13.9806341210        9.9298657604        8.0046813284
  C        14.9485472367        9.6114678685        6.8717477834
  C        13.4656716417        8.8221089656       10.1601356035
  C        11.9623865947        8.8846183774        9.8839839670
  C        11.6017267954        9.9418063911        8.8414035076
  C        12.5131862582        9.6447911559        7.6336913302
  C        11.3687138354        7.4953561359        9.4972910340
  C        10.2127119587        7.4725745664        8.6597915028
  C         9.5204016090        8.6126780645        8.2958769686
  C        10.0997697338        9.9490770333        8.6402356955
  N         9.4433405339       10.5082202044        9.8994952297
  C         9.6115847821       12.0164663881       10.0440992994
  O        11.3759084225        9.2054098234       11.1234804222
  O        11.9087857649        6.4834782727       10.0937788857
  C         9.5726706776        6.1130022497        8.5082108054
  O         9.9897162434        5.1135965063        9.2392552407
  O         8.4983579461        8.6430357209        7.5281555698
  O        13.6798608958        8.4878498581       11.4038655553
  O        14.8806801336        8.1954310029        6.7062092132
  O        16.1243978869        8.6610866202       10.7336585587
  O        18.5695846713        9.0508012534       10.1472028230
  N         8.4609285636        5.9089181603        7.8013340031
  C         8.0244227570       10.0146896264       10.0966917180
  H        17.0805324087       10.6277210607        5.3843667936
  H        19.4486799513       10.5555428776        6.0453343992
  H         9.8758709607       10.6524516388        7.8574325442
  H        15.6721732678        7.9532110825        6.2525809117
  H        14.0920278585       11.0043308498        8.1980944806
  H        12.1353365295       10.2492759175        6.7615592882
  H        12.3037394404        8.6000787459        7.2690878682
  H        17.7795206675        8.8173391116       10.6119488411
  H        14.7294560837        8.3955495117       11.5150285832
  H         7.6590159384       10.4220251496       11.0295254365
  H         7.4855448292       10.2773924134        9.1658843704
  H         8.0831241463        8.9332711373       10.1221915291
  H        10.6619802000       12.3597239859        9.9802982564
  H         9.0174651453       12.4969614287        9.2943160978
  H         9.1260826447       12.3223997468       10.9457148175
  H         7.9699790983        5.0322058727        7.8010332450
  H         8.0743365301        6.7841103140        7.4165236948
  H        11.6052796604        8.4658373835       11.7631342382
  H        11.9349159557       10.8766090915        9.2968738479
  C        14.5406679006       10.3669428244        5.5989579112
  H        20.1921641904        9.5765320825        8.2080214152
  H        10.9236374966        5.5258050122        9.6664674245
  H        15.3295620281       10.3013698622        4.7721191585
  H        13.5674375170        9.8602625617        5.1458758624
  H        14.3259692501       11.4488201998        5.8294717444
  H         9.9308120377       10.0956740081       10.6894493906
      57
 i =      325, time =      162.500, E =      -287.9949455333
  C        17.3107965823       10.3279928013        6.3874763177
  C        16.3725390948        9.9383212903        7.3260844416
  C        16.8151610823        9.5890600258        8.6101837104
  C        18.1658666597        9.4587755007        8.9421279041
  C        19.1566300533        9.7618707822        7.9586430362
  C        18.6967651154       10.2820115049        6.7719576352
  C        15.8284856961        9.1671493950        9.5792164598
  C        14.4336846378        9.2557899467        9.2593093659
  C        13.9778221659        9.9287636408        8.0040082215
  C        14.9495223411        9.6111479115        6.8718160671
  C        13.4669114202        8.8222619070       10.1587783075
  C        11.9631075427        8.8866471090        9.8822705953
  C        11.5979175829        9.9420990129        8.8414636461
  C        12.5108907329        9.6432522268        7.6363164399
  C        11.3676411822        7.4937203886        9.4953153767
  C        10.2130340889        7.4742929186        8.6604987290
  C         9.5214263924        8.6100209352        8.2964371236
  C        10.0973910714        9.9492148173        8.6417132096
  N         9.4401169953       10.5097157677        9.9002083685
  C         9.6161241992       12.0131644704       10.0452780590
  O        11.3757997622        9.2039089100       11.1245482719
  O        11.9095491036        6.4859815317       10.0910863502
  C         9.5715195430        6.1150718512        8.5067479209
  O         9.9901438835        5.1098797012        9.2398623569
  O         8.5023156968        8.6408873263        7.5267866591
  O        13.6823000654        8.4879750329       11.4010076049
  O        14.8823250312        8.1974904325        6.7068717627
  O        16.1235069138        8.6620355534       10.7324538937
  O        18.5690812238        9.0541683663       10.1453713873
  N         8.4586931424        5.9095015107        7.8017466099
  C         8.0223330072       10.0180130891       10.0926260220
  H        17.0810439119       10.6169564454        5.3847181462
  H        19.4424068357       10.5461896692        6.0519031849
  H         9.8652060812       10.6699209176        7.8592068229
  H        15.6860004572        7.9502587162        6.2606922971
  H        14.0947433168       11.0158828767        8.1914588486
  H        12.1389712144       10.2542048289        6.7745373628
  H        12.3088061802        8.5905345048        7.2775941720
  H        17.7656210687        8.8196151569       10.6214505479
  H        14.7301801777        8.3981683541       11.5143732137
  H         7.6515858573       10.4419128197       11.0196431172
  H         7.4864691734       10.2846114325        9.1678689594
  H         8.0894992375        8.9285257161       10.1341594008
  H        10.6586006435       12.3668151386        9.9869644715
  H         9.0188058200       12.4996324112        9.2976397764
  H         9.1341423831       12.3235427710       10.9516202415
  H         7.9674954800        5.0209681850        7.8213767307
  H         8.0763881686        6.7635187485        7.4132406620
  H        11.6107395678        8.4638550859       11.7587193190
  H        11.9304923824       10.8762231883        9.2979640251
  C        14.5431894607       10.3690419815        5.5990471223
  H        20.1884679889        9.5667558510        8.2049013865
  H        10.9320394442        5.5327145853        9.6697551543
  H        15.3297706904       10.3035415833        4.7638937133
  H        13.5654445896        9.8627258305        5.1416963271
  H        14.3304058094       11.4462219936        5.8394110005
  H         9.9254811216       10.0912914959       10.6858548961
      57
 i =      326, time =      163.000, E =      -287.9962007494
  C        17.3159576393       10.3256487356        6.3880859124
  C        16.3718723942        9.9379357490        7.3272093297
  C        16.8150675369        9.5872400651        8.6113356885
  C        18.1664349576        9.4592572147        8.9415047902
  C        19.1565451407        9.7604340491        7.9552949613
  C        18.6952015481       10.2810074283        6.7690715238
  C        15.8287495602        9.1654160921        9.5783874330
  C        14.4324921640        9.2605087205        9.2599336590
  C        13.9749774302        9.9277355782        8.0032635662
  C        14.9505095848        9.6109666706        6.8718717042
  C        13.4682384415        8.8226152750       10.1571132086
  C        11.9639417027        8.8885082735        9.8804537660
  C        11.5943413884        9.9422548494        8.8417185154
  C        12.5083205850        9.6416875510        7.6387426201
  C        11.3668106447        7.4921165652        9.4935515236
  C        10.2133545261        7.4753251715        8.6613579069
  C         9.5221704831        8.6075911534        8.2964523331
  C        10.0951312831        9.9495699736        8.6432394643
  N         9.4368157613       10.5113445855        9.9009477251
  C         9.6206013507       12.0097757624       10.0463765732
  O        11.3754980681        9.2023246927       11.1258640901
  O        11.9101094654        6.4885208281       10.0882174494
  C         9.5702983338        6.1171262550        8.5054432215
  O         9.9907804961        5.1063206525        9.2404401707
  O         8.5063271209        8.6386315582        7.5255622354
  O        13.6849875642        8.4879306826       11.3983502082
  O        14.8838517763        8.1995126145        6.7075229969
  O        16.1226767557        8.6630093183       10.7312486736
  O        18.5687935168        9.0575852565       10.1434379929
  N         8.4566070447        5.9101801765        7.8022001132
  C         8.0203272320       10.0214264652       10.0883490832
  H        17.0811138297       10.6066217652        5.3840684242
  H        19.4369664041       10.5374894521        6.0569797973
  H         9.8535878545       10.6872089933        7.8601155320
  H        15.7017603497        7.9459933981        6.2674964889
  H        14.0969395602       11.0272924455        8.1843922782
  H        12.1439927135       10.2589159457        6.7887430430
  H        12.3154046927        8.5827978839        7.2871704139
  H        17.7484331613        8.8206188771       10.6338296016
  H        14.7291638118        8.4015860641       11.5123013801
  H         7.6433323574       10.4621427839       11.0099428774
  H         7.4865628711       10.2919492589        9.1710892189
  H         8.0954152792        8.9237514599       10.1467611297
  H        10.6545618967       12.3727712285        9.9938917837
  H         9.0196328843       12.5028221984        9.2986805764
  H         9.1423385480       12.3247421920       10.9600177658
  H         7.9651744838        5.0095497021        7.8419053244
  H         8.0772330713        6.7440740921        7.4086072275
  H        11.6160379029        8.4641135693       11.7531046193
  H        11.9259076074       10.8768561724        9.2986947134
  C        14.5454871279       10.3710198050        5.5987841537
  H        20.1855088317        9.5574597661        8.2015918166
  H        10.9397026057        5.5381721073        9.6736383401
  H        15.3272580430       10.3060184160        4.7584010580
  H        13.5682104012        9.8679132405        5.1398013799
  H        14.3352968307       11.4418004276        5.8484352926
  H         9.9226187203       10.0856706354       10.6839197569
      57
 i =      327, time =      163.500, E =      -287.9967895088
  C        17.3213387890       10.3233015203        6.3889476638
  C        16.3712560089        9.9376076471        7.3280428353
  C        16.8147646866        9.5853163835        8.6126525184
  C        18.1672993492        9.4598043436        8.9407354576
  C        19.1561710857        9.7590002068        7.9521692860
  C        18.6935389587       10.2799159955        6.7661444519
  C        15.8288547584        9.1636245825        9.5777050259
  C        14.4310251113        9.2651214722        9.2606332254
  C        13.9721485462        9.9268626332        8.0024675043
  C        14.9514953417        9.6109279639        6.8719071426
  C        13.4696252792        8.8231740758       10.1551538485
  C        11.9648658814        8.8901723127        9.8785651581
  C        11.5910394470        9.9422817462        8.8421728981
  C        12.5055269038        9.6400894829        7.6409767045
  C        11.3662336855        7.4906066462        9.4920098142
  C        10.2136731485        7.4756340975        8.6623469815
  C         9.5226184222        8.6054548857        8.2959320641
  C        10.0929828703        9.9501935630        8.6447395963
  N         9.4335002079       10.5130708243        9.9017116310
  C         9.6248986626       12.0063749863       10.0474111512
  O        11.3750066946        9.2006853143       11.1273890812
  O        11.9104654355        6.4910466129       10.0852096860
  C         9.5690513156        6.1191058991        8.5043337207
  O         9.9916116368        5.1029866177        9.2409725980
  O         8.5103451097        8.6362940388        7.5244865925
  O        13.6878841306        8.4877164682       11.3959240679
  O        14.8853182628        8.2014444394        6.7081173152
  O        16.1219259071        8.6639923006       10.7300675113
  O        18.5686195216        9.0609864562       10.1415007704
  N         8.4547021150        5.9107660485        7.8027488474
  C         8.0184294011       10.0248613390       10.0839750570
  H        17.0807759715       10.5968424073        5.3824332671
  H        19.4330187303       10.5297683514        6.0598511656
  H         9.8414415322       10.7033446837        7.8607719538
  H        15.7181553733        7.9408479943        6.2735874380
  H        14.0984675546       11.0376831281        8.1769096023
  H        12.1501196657       10.2634521786        6.8035190464
  H        12.3233554457        8.5771598030        7.2976219282
  H        17.7298517773        8.8209056451       10.6477228379
  H        14.7265684957        8.4057130047       11.5088963187
  H         7.6344835758       10.4822800020       11.0003101379
  H         7.4856589358       10.2992470682        9.1750193086
  H         8.1006158117        8.9197500741       10.1597533416
  H        10.6503679292       12.3775010175       10.0008953762
  H         9.0201515121       12.5063098366        9.2977711986
  H         9.1507182294       12.3258142902       10.9703638600
  H         7.9635116706        4.9990915158        7.8622963356
  H         8.0761688348        6.7272803982        7.4020191728
  H        11.6211707997        8.4663266949       11.7466654733
  H        11.9212250355       10.8784862648        9.2990270250
  C        14.5475455805       10.3728373495        5.5981724111
  H        20.1834381675        9.5487499052        8.1981149476
  H        10.9463870832        5.5420475169        9.6779771512
  H        15.3221105226       10.3088026674        4.7557741424
  H        13.5756175763        9.8757357898        5.1402344683
  H        14.3405340288       11.4359294159        5.8564238305
  H         9.9221429607       10.0789621888       10.6836458425
      57
 i =      328, time =      164.000, E =      -287.9968989592
  C        17.3269041512       10.3209316980        6.3900502489
  C        16.3707119746        9.9373386145        7.3285930813
  C        16.8142461541        9.5832834256        8.6141227661
  C        18.1684586908        9.4604172403        8.9398174711
  C        19.1555013196        9.7575551163        7.9492467076
  C        18.6917737675       10.2787056451        6.7632080098
  C        15.8287949102        9.1617816858        9.5771428305
  C        14.4292920816        9.2696622961        9.2614021286
  C        13.9693339344        9.9261989913        8.0016252396
  C        14.9524838581        9.6110327852        6.8719149390
  C        13.4710642418        8.8239482060       10.1528892546
  C        11.9658723657        8.8916427491        9.8766057907
  C        11.5879919987        9.9421940009        8.8428361854
  C        12.5025229435        9.6384292841        7.6430758566
  C        11.3659056578        7.4892229460        9.4906691578
  C        10.2139930899        7.4752062270        8.6634560753
  C         9.5227730173        8.6036298612        8.2948906385
  C        10.0909006113        9.9511367507        8.6461714617
  N         9.4301855345       10.5148785531        9.9025242417
  C         9.6289645852       12.0029834697       10.0484179720
  O        11.3743196119        9.1990011996       11.1290995819
  O        11.9106272559        6.4935537636       10.0820518566
  C         9.5678018790        6.1209900625        8.5034313925
  O         9.9926331031        5.0998801664        9.2414557502
  O         8.5143903617        8.6338615720        7.5235406226
  O        13.6909909268        8.4873322361       11.3937110478
  O        14.8868102167        8.2032652835        6.7086208163
  O        16.1212603117        8.6649857888       10.7289151162
  O        18.5684645928        9.0643689466       10.1396195116
  N         8.4529716627        5.9111098925        7.8034507884
  C         8.0166287554       10.0283144850       10.0795508170
  H        17.0800964761       10.5875356027        5.3799351875
  H        19.4309888635       10.5231423986        6.0600406525
  H         9.8289851746       10.7177297864        7.8617190363
  H        15.7341178517        7.9352059860        6.2796580758
  H        14.0992286341       11.0464883657        8.1689340877
  H        12.1571223230       10.2679967876        6.8183828173
  H        12.3325622018        8.5736512922        7.3088727077
  H        17.7112731571        8.8209881706       10.6620477625
  H        14.7226271335        8.4104992619       11.5042541824
  H         7.6251470441       10.5022176841       10.9904457455
  H         7.4835840655       10.3064873765        9.1791599743
  H         8.1049489942        8.9171685494       10.1730910252
  H        10.6464832938       12.3810349400       10.0079093129
  H         9.0206358165       12.5098856664        9.2953468916
  H         9.1594984087       12.3265733490       10.9821599671
  H         7.9628901373        4.9904060684        7.8825439251
  H         8.0726351137        6.7140724925        7.3928862174
  H        11.6262743854        8.4700657753       11.7398125515
  H        11.9164233351       10.8810610665        9.2989217516
  C        14.5493945651       10.3744911210        5.5972277305
  H        20.1822799335        9.5405870579        8.1944241483
  H        10.9519977922        5.5443222359        9.6826939527
  H        15.3145187781       10.3119261649        4.7559083904
  H        13.5873903622        9.8860882102        5.1429184104
  H        14.3460779577       11.4290002130        5.8634416128
  H         9.9238026926       10.0713211890       10.6848120519
      57
 i =      329, time =      164.500, E =      -287.9968522789
  C        17.3325552699       10.3185478075        6.3913598892
  C        16.3702670308        9.9371319070        7.3288649780
  C        16.8135107360        9.5811566461        8.6157185201
  C        18.1698973358        9.4610888983        8.9387614150
  C        19.1545444688        9.7560999639        7.9465381444
  C        18.6899420566       10.2773634166        6.7603071604
  C        15.8285646241        9.1599132988        9.5766806523
  C        14.4273196877        9.2741182418        9.2622245661
  C        13.9665598321        9.9257957774        8.0007483537
  C        14.9534697766        9.6112815651        6.8718868562
  C        13.4725298068        8.8249388351       10.1503355069
  C        11.9669440022        8.8929080008        9.8745974154
  C        11.5852120420        9.9420098977        8.8437115649
  C        12.4993573136        9.6367026178        7.6450810539
  C        11.3658238634        7.4880100802        9.4895225576
  C        10.2143114004        7.4740371088        8.6646615512
  C         9.5226427281        8.6021457684        8.2933576077
  C        10.0888630420        9.9524331010        8.6474868185
  N         9.4269278145       10.5167267009        9.9034116904
  C         9.6327015302       11.9996597232       10.0494224713
  O        11.3734333640        9.1973081941       11.1309487635
  O        11.9106046809        6.4960118443       10.0787650454
  C         9.5665852640        6.1227423461        8.5027546523
  O         9.9938302493        5.0970340190        9.2418831322
  O         8.5184397425        8.6313455947        7.5227124156
  O        13.6942713815        8.4867821301       11.3917129641
  O        14.8883904545        8.2049369088        6.7089990558
  O        16.1206940092        8.6659811198       10.7278086979
  O        18.5682558196        9.0677001505       10.1378613889
  N         8.4514189335        5.9111067585        7.8043426392
  C         8.0149322756       10.0317562461       10.0751692622
  H        17.0791759588       10.5786935053        5.3768220858
  H        19.4311159649       10.5177187618        6.0572777910
  H         9.8165443751       10.7297182780        7.8633783715
  H        15.7485160518        7.9294838521        6.2862470855
  H        14.0991297389       11.0531783370        8.1605006605
  H        12.1646791415       10.2727286634        6.8326564791
  H        12.3428095914        8.5722163883        7.3206894438
  H        17.6939698399        8.8212809659       10.6757369072
  H        14.7177131996        8.4158312600       11.4985578067
  H         7.6155355358       10.5216365363       10.9801592928
  H         7.4801940986       10.3135837717        9.1829767506
  H         8.1082232424        8.9165762139       10.1865815497
  H        10.6434070380       12.3833712555       10.0147976197
  H         9.0213803268       12.5132833205        9.2919062669
  H         9.1688094819       12.3268192674       10.9947414074
  H         7.9636015611        4.9842079939        7.9024151538
  H         8.0663473290        6.7050647322        7.3809331827
  H        11.6314783917        8.4747457458       11.7331325831
  H        11.9115262372       10.8844668461        9.2983289506
  C        14.5510510069       10.3759636380        5.5959932144
  H        20.1819936809        9.5330351825        8.1904982633
  H        10.9563897892        5.5449666633        9.6876587402
  H        15.3048949100       10.3153764056        4.7585567038
  H        13.6029152695        9.8986501877        5.1476565932
  H        14.3518216101       11.4215492482        5.8695075242
  H         9.9272386042       10.0630642183       10.6870386329
      57
 i =      330, time =      165.000, E =      -287.9967741230
  C        17.3381962782       10.3161577964        6.3928330086
  C        16.3699447612        9.9369884322        7.3288701796
  C        16.8125599136        9.5789498663        8.6174109839
  C        18.1715950227        9.4618118822        8.9375805883
  C        19.1533198090        9.7546340745        7.9440476456
  C        18.6881025115       10.2758831721        6.7574618861
  C        15.8281606896        9.1580424672        9.5762978983
  C        14.4251353466        9.2784841949        9.2630831395
  C        13.9638463948        9.9256894396        7.9998453809
  C        14.9544494940        9.6116731147        6.8718144915
  C        13.4739953700        8.8261443659       10.1475135111
  C        11.9680651971        8.8939615310        9.8725600831
  C        11.5827056165        9.9417513362        8.8448005703
  C        12.4960785596        9.6349127586        7.6470394837
  C        11.3659810355        7.4870058343        9.4885583821
  C        10.2146222874        7.4721366085        8.6659375603
  C         9.5222480399        8.6010179337        8.2913725540
  C        10.0868479282        9.9541033647        8.6486504905
  N         9.4237810238       10.5185721549        9.9044059406
  C         9.6360260888       11.9964562959       10.0504503487
  O        11.3723421552        9.1956450761       11.1328874067
  O        11.9104108406        6.4983953865       10.0753674468
  C         9.5654345259        6.1243343565        8.5023158854
  O         9.9951878768        5.0944716296        9.2422519276
  O         8.5224736563        8.6287544242        7.5219844040
  O        13.6976859318        8.4860712480       11.3899222654
  O        14.8901098957        8.2064280208        6.7092269882
  O        16.1202393688        8.6669714701       10.7267632814
  O        18.5679415635        9.0709579987       10.1362767836
  N         8.4500293187        5.9107164913        7.8054369818
  C         8.0133404041       10.0351729788       10.0709106654
  H        17.0781383352       10.5702768003        5.3734177061
  H        19.4333625148       10.5134934875        6.0515746663
  H         9.8043977691       10.7388337631        7.8660436369
  H        15.7604495777        7.9240341352        6.2937675425
  H        14.0981055851       11.0573991577        8.1516660617
  H        12.1724701015       10.2778462566        6.8456921822
  H        12.3538627072        8.5726464413        7.3328120713
  H        17.6788520096        8.8220947129       10.6879406378
  H        14.7123080665        8.4215858727       11.4920273027
  H         7.6058504754       10.5402584265       10.9692801656
  H         7.4753900185       10.3204571645        9.1859933035
  H         8.1102767810        8.9183873516       10.2000477248
  H        10.6415791584       12.3845208979       10.0214407947
  H         9.0226730871       12.5162486940        9.2879561254
  H         9.1787685933       12.3263698023       11.0074554148
  H         7.9658036663        4.9809408723        7.9217153399
  H         8.0573683635        6.7002097172        7.3662273903
  H        11.6369559839        8.4797034899       11.7272629925
  H        11.9065497391       10.8885548677        9.2971974259
  C        14.5525456153       10.3772486621        5.5945337724
  H        20.1824565814        9.5261565052        8.1863033879
  H        10.9594399429        5.5439838682        9.6927374628
  H        15.2938104027       10.3191295332        4.7632935697
  H        13.6213006536        9.9129661697        5.1541233015
  H        14.3576593673       11.4141577081        5.8746860113
  H         9.9320179124       10.0545550131       10.6898514041
      57
 i =      331, time =      165.500, E =      -287.9964523017
  C        17.3437858702       10.3137468563        6.3944342944
  C        16.3697634707        9.9369059752        7.3286244803
  C        16.8113881716        9.5766549002        8.6191866222
  C        18.1735439413        9.4625856588        8.9362780715
  C        19.1518428178        9.7531418181        7.9417523267
  C        18.6863185810       10.2742509761        6.7546423593
  C        15.8275764870        9.1561722112        9.5759719454
  C        14.4227462560        9.2828009153        9.2639668377
  C        13.9611840337        9.9259028758        7.9989136433
  C        14.9554295832        9.6122094581        6.8716885084
  C        13.4754466642        8.8275728576       10.1444215795
  C        11.9692321524        8.8948091484        9.8704937779
  C        11.5804517834        9.9414398724        8.8461140344
  C        12.4927023156        9.6330568885        7.6490164684
  C        11.3663688773        7.4862340431        9.4877540019
  C        10.2149206068        7.4695055878        8.6672686540
  C         9.5216146169        8.6002405492        8.2889625331
  C        10.0848157841        9.9561727486        8.6496499995
  N         9.4207664617       10.5203893083        9.9055496174
  C         9.6389027706       11.9933902917       10.0515358392
  O        11.3710277818        9.1940344184       11.1348860010
  O        11.9100589554        6.5007041847       10.0718430207
  C         9.5643694795        6.1257585089        8.5021187708
  O         9.9967040175        5.0921861986        9.2425659986
  O         8.5265114695        8.6260696739        7.5213281354
  O        13.7012243815        8.4851982773       11.3883091052
  O        14.8920203878        8.2077281820        6.7092907709
  O        16.1199032315        8.6679606969       10.7257824117
  O        18.5674855237        9.0741584552       10.1348871668
  N         8.4487589490        5.9099572135        7.8067302473
  C         8.0118321065       10.0385982706       10.0667996725
  H        17.0771104686       10.5621544976        5.3700509647
  H        19.4374563809       10.5103301214        6.0431459293
  H         9.7926642478       10.7448392243        7.8699081402
  H        15.7693934089        7.9190753060        6.3025631516
  H        14.0961032901       11.0589949678        8.1424238914
  H        12.1802720073       10.2835770824        6.8570338545
  H        12.3655802424        8.5746061516        7.3450717413
  H        17.6663934398        8.8236571098       10.6981197020
  H        14.7069386653        8.4276917168       11.4848418077
  H         7.5961839233       10.5580193804       10.9575756521
  H         7.4690881982       10.3270832670        9.1878567867
  H         8.1109911762        8.9228785721       10.2134558518
  H        10.6413316333       12.3844927894       10.0277950856
  H         9.0247842870       12.5185852613        9.2839329952
  H         9.1895549083       12.3250659733       11.0198236725
  H         7.9695503908        4.9807643689        7.9404669541
  H         8.0460192136        6.6987973712        7.3490565760
  H        11.6429536769        8.4843209283       11.7227791727
  H        11.9014604802       10.8931943765        9.2954657666
  C        14.5539371171       10.3783649781        5.5929225270
  H        20.1834892800        9.5199534380        8.1817577707
  H        10.9610608362        5.5413840303        9.6978393419
  H        15.2818738832       10.3231870816        4.7695801849
  H        13.6415437061        9.9285798295        5.1619236668
  H        14.3635481875       11.4073448282        5.8791166346
  H         9.9377324434       10.0460872109       10.6927818589
      57
 i =      332, time =      166.000, E =      -287.9955304463
  C        17.3492143194       10.3113296559        6.3961070411
  C        16.3697428806        9.9368823490        7.3281478911
  C        16.8100053318        9.5742907952        8.6210093830
  C        18.1757104067        9.4634007519        8.9348722371
  C        19.1501512958        9.7516253445        7.9396567748
  C        18.6846943827       10.2724767065        6.7518354345
  C        15.8268109677        9.1543264821        9.5756877520
  C        14.4201884353        9.2870586185        9.2648517448
  C        13.9585933415        9.9264471014        7.9979594204
  C        14.9564048217        9.6128864589        6.8715003790
  C        13.4768495463        8.8292144693       10.1410992907
  C        11.9704276689        8.8954462357        9.8684240171
  C        11.5784572645        9.9411017826        8.8476467724
  C        12.4892817726        9.6311682904        7.6510474260
  C        11.3669743720        7.4857257992        9.4870965594
  C        10.2151949107        7.4661791972        8.6686215249
  C         9.5207823874        8.5998110300        8.2861867389
  C        10.0827549426        9.9586327301        8.6504700557
  N         9.4179396161       10.5221314764        9.9068698494
  C         9.6412765361       11.9905129205       10.0526984133
  O        11.3694863490        9.1925137661       11.1368962200
  O        11.9095666647        6.5029104540       10.0682172719
  C         9.5634222434        6.1269933411        8.5021678730
  O         9.9983592392        5.0901969799        9.2428274049
  O         8.5305224467        8.6233041491        7.5207202617
  O        13.7048316331        8.4841709611       11.3868600977
  O        14.8941351413        8.2088165518        6.7091829535
  O        16.1196960412        8.6689414681       10.7248808007
  O        18.5668699586        9.0772825583       10.1337234166
  N         8.4475704711        5.9089028272        7.8081815227
  C         8.0103986801       10.0420377020       10.0628951437
  H        17.0762351783       10.5542988313        5.3670960665
  H        19.4428821706       10.5080687891        6.0324980647
  H         9.7815683082       10.7475443889        7.8750059870
  H        15.7749606247        7.9148012742        6.3127411736
  H        14.0931082832       11.0579236110        8.1328982845
  H        12.1878052557       10.2900228330        6.8661802294
  H        12.3776754239        8.5776308744        7.3571279776
  H        17.6570309808        8.8261121133       10.7057517179
  H        14.7022739266        8.4340080026       11.4772713479
  H         7.5867255701       10.5746718929       10.9450056743
  H         7.4613499546       10.3333304941        9.1883051365
  H         8.1102514717        8.9301363343       10.2266233242
  H        10.6428938285       12.3832586245       10.0337463455
  H         9.0279181956       12.5201049830        9.2802667431
  H         9.2011770464       12.3227935689       11.0312925868
  H         7.9747371098        4.9836167518        7.9584897147
  H         8.0330122174        6.6997215772        7.3301991149
  H        11.6496388065        8.4880066410       11.7202447941
  H        11.8962899394       10.8981912749        9.2930946248
  C        14.5552818456       10.3793319437        5.5912742049
  H        20.1848630025        9.5145154437        8.1768307670
  H        10.9611358766        5.5372088310        9.7028053140
  H        15.2699619814       10.3274934126        4.7766663695
  H        13.6620981073        9.9447097864        5.1704369922
  H        14.3693856385       11.4016915485        5.8828906165
  H         9.9439225971       10.0380431114       10.6953561761
      57
 i =      333, time =      166.500, E =      -287.9938926211
  C        17.3543659966       10.3089250049        6.3977913441
  C        16.3698989616        9.9369133467        7.3274666101
  C        16.8084291185        9.5718817422        8.6228378949
  C        18.1780500705        9.4642460037        8.9333848044
  C        19.1482928661        9.7500900305        7.9377653746
  C        18.6833460077       10.2705781345        6.7490210840
  C        15.8258656529        9.1525304650        9.5754340372
  C        14.4175059797        9.2912424765        9.2657101096
  C        13.9560965090        9.9273167759        7.9969890926
  C        14.9573681609        9.6136964817        6.8712425026
  C        13.4781661721        8.8310517780       10.1376004061
  C        11.9716323405        8.8958705574        9.8663808023
  C        11.5767279232        9.9407646238        8.8493861390
  C        12.4858721364        9.6292994250        7.6531528283
  C        11.3677800332        7.4855056402        9.4865727762
  C        10.2154316633        7.4622135165        8.6699573905
  C         9.5198025648        8.5997159056        8.2831202201
  C        10.0806618702        9.9614542784        8.6511062378
  N         9.4153537989       10.5237526467        9.9083837689
  C         9.6431155397       11.9878736888       10.0539522404
  O        11.3677218537        9.1911117086       11.1388757831
  O        11.9089549291        6.5049846438       10.0645227346
  C         9.5626250773        6.1280210658        8.5024614335
  O        10.0001285076        5.0885203194        9.2430408341
  O         8.5344657779        8.6204764019        7.5201349397
  O        13.7084451604        8.4830003627       11.3855591374
  O        14.8964436995        8.2096789652        6.7089060729
  O        16.1196253337        8.6699053250       10.7240722852
  O        18.5660904989        9.0803093271       10.1328093299
  N         8.4464263208        5.9076636914        7.8097302911
  C         8.0090260541       10.0455036543       10.0592416119
  H        17.0756480175       10.5467040363        5.3648978069
  H        19.4489703781       10.5065006169        6.0203174609
  H         9.7713034034       10.7469338897        7.8812294725
  H        15.7770707108        7.9113104118        6.3242420935
  H        14.0891440413       11.0543267116        8.1232517138
  H        12.1948335132       10.2971656146        6.8727849719
  H        12.3898359458        8.5811463755        7.3686061917
  H        17.6510406251        8.8295351088       10.7104601128
  H        14.6990136664        8.4403893403       11.4695961659
  H         7.5776530894       10.5900002042       10.9316281623
  H         7.4523569965       10.3390293810        9.1872298853
  H         8.1079845953        8.9400431688       10.2393663345
  H        10.6463340588       12.3807686112       10.0391825401
  H         9.0322024668       12.5206788417        9.2773160747
  H         9.2135623410       12.3194954421       11.0413992508
  H         7.9811112790        4.9891583956        7.9756157239
  H         8.0192501226        6.7016522167        7.3106665271
  H        11.6571119096        8.4903524303       11.7200505483
  H        11.8910870514       10.9033378349        9.2900666521
  C        14.5566493941       10.3801857457        5.5897269882
  H        20.1863244804        9.5099351862        8.1715095121
  H        10.9595678280        5.5315362580        9.7074645183
  H        15.2590597452       10.3319746953        4.7836697422
  H        13.6810930941        9.9604168609        5.1788914507
  H        14.3750783658       11.3977047535        5.8860957346
  H         9.9501487569       10.0307763631       10.6971684357
      57
 i =      334, time =      167.000, E =      -287.9918498797
  C        17.3591366218       10.3065498113        6.3994316071
  C        16.3702431582        9.9369928146        7.3266112723
  C        16.8066826387        9.5694517536        8.6246303312
  C        18.1805131321        9.4651106555        8.9318368799
  C        19.1463186631        9.7485416503        7.9360771157
  C        18.6823867717       10.2685748546        6.7461731961
  C        15.8247429863        9.1508060191        9.5752033506
  C        14.4147450529        9.2953419776        9.2665128394
  C        13.9537112113        9.9284907237        7.9960071139
  C        14.9583128640        9.6146295740        6.8709082420
  C        13.4793592669        8.8330630024       10.1339853467
  C        11.9728271430        8.8960838220        9.8643939234
  C        11.5752638975        9.9404551103        8.8513146622
  C        12.4825208577        9.6275159171        7.6553387503
  C        11.3687652708        7.4855898230        9.4861670671
  C        10.2156169791        7.4576776311        8.6712374371
  C         9.5187335670        8.5999305685        8.2798445986
  C        10.0785377603        9.9645929346        8.6515671236
  N         9.4130515709       10.5252134396        9.9100989512
  C         9.6444187198       11.9855122545       10.0553081438
  O        11.3657456979        9.1898393858       11.1407973021
  O        11.9082466640        6.5069007677       10.0607909895
  C         9.5620061483        6.1288310776        8.5029917512
  O        10.0019852712        5.0871644408        9.2432132589
  O         8.5383002725        8.6176051638        7.5195436024
  O        13.7120078083        8.4816975930       11.3843859178
  O        14.8989157689        8.2103120137        6.7084721694
  O        16.1196945758        8.6708444866       10.7233673281
  O        18.5651524145        9.0832220201       10.1321598552
  N         8.4452949891        5.9063656970        7.8113094306
  C         8.0076922024       10.0490214319       10.0558593048
  H        17.0754630391       10.5393749203        5.3637304409
  H        19.4550027944       10.5053920455        6.0073593757
  H         9.7619981731       10.7431792898        7.8883421841
  H        15.7759758004        7.9085875936        6.3368668137
  H        14.0842675902       11.0485321167        8.1136587264
  H        12.2011918355       10.3048552793        6.8767114437
  H        12.4017638511        8.5845231984        7.3791444164
  H        17.6485558323        8.8339473747       10.7120247254
  H        14.6977959852        8.4467086074       11.4620680737
  H         7.5691026470       10.6038687559       10.9175762789
  H         7.4423938212       10.3439903204        9.1846804030
  H         8.1041624766        8.9522917821       10.2515389270
  H        10.6515535731       12.3769502827       10.0440086270
  H         9.0376833111       12.5202508046        9.2753415601
  H         9.2265824679       12.3151731201       11.0498194923
  H         7.9882940864        4.9967973906        7.9917424510
  H         8.0056614098        6.7032754130        7.2915206341
  H        11.6653820287        8.4912249773       11.7223346629
  H        11.8859093404       10.9084376932        9.2863877558
  C        14.5581192551       10.3809785633        5.5884273358
  H        20.1876258862        9.5062884876        8.1657951186
  H        10.9562854972        5.5244696787        9.7116517252
  H        15.2501471868       10.3365525819        4.7896719233
  H        13.6965326871        9.9747189377        5.1864480609
  H        14.3805613785       11.3957530830        5.8888092290
  H         9.9560287334       10.0245720384       10.6979176058
      57
 i =      335, time =      167.500, E =      -287.9900353453
  C        17.3634870106       10.3041927000        6.4009973112
  C        16.3707871310        9.9371140022        7.3256055054
  C        16.8047736881        9.5669975036        8.6263646820
  C        18.1830731822        9.4659941403        8.9302310189
  C        19.1442582327        9.7469695873        7.9345684552
  C        18.6819096739       10.2664635588        6.7432340352
  C        15.8234323899        9.1491529687        9.5749899580
  C        14.4119222322        9.2993952377        9.2672386412
  C        13.9514251020        9.9299472923        7.9950053416
  C        14.9592428447        9.6156845495        6.8704881909
  C        13.4804056023        8.8352457371       10.1302794325
  C        11.9740066698        8.8960925197        9.8624709609
  C        11.5740453259        9.9401947096        8.8534325341
  C        12.4792302161        9.6258726156        7.6576198045
  C        11.3699191965        7.4859885524        9.4858591989
  C        10.2157389037        7.4525977919        8.6724375139
  C         9.5176268868        8.6004253021        8.2764086196
  C        10.0763656503        9.9680260327        8.6518779625
  N         9.4110403271       10.5264971673        9.9120327901
  C         9.6452253902       11.9834328898       10.0567889880
  O        11.3635549941        9.1886758424       11.1426705681
  O        11.9074577052        6.5086571226       10.0570100893
  C         9.5615834876        6.1294274244        8.5037530128
  O        10.0039222396        5.0861168346        9.2433547391
  O         8.5420218281        8.6146777905        7.5189094095
  O        13.7155119135        8.4802596100       11.3833062119
  O        14.9015298008        8.2107290351        6.7078960723
  O        16.1199045496        8.6717628156       10.7227656811
  O        18.5640572417        9.0860391172       10.1317767163
  N         8.4441451226        5.9051210670        7.8128712536
  C         8.0063545373       10.0526661839       10.0527101986
  H        17.0757640489       10.5322518940        5.3637668778
  H        19.4603635112       10.5045020414        5.9942192270
  H         9.7536135986       10.7365725785        7.8960683925
  H        15.7722236084        7.9064763125        6.3504360385
  H        14.0785084982       11.0409675662        8.1041949051
  H        12.2068510104       10.3128939683        6.8780610307
  H        12.4133160208        8.5871770362        7.3885250232
  H        17.6495961263        8.8393794416       10.7103682508
  H        14.6991100365        8.4529315798       11.4548102521
  H         7.5610724803       10.6163684805       10.9028960814
  H         7.4317154732       10.3480628875        9.1808048371
  H         8.0987495707        8.9665463863       10.2631715290
  H        10.6583698906       12.3716646147       10.0481958810
  H         9.0443900076       12.5188305180        9.2744803846
  H         9.2402061735       12.3098338473       11.0564600086
  H         7.9958836197        5.0058242989        8.0070115246
  H         7.9929451427        6.7034747727        7.2735448709
  H        11.6744434161        8.4907897724       11.7270018245
  H        11.8807673046       10.9133732367        9.2820454470
  C        14.5597844490       10.3817784258        5.5874991663
  H        20.1885625064        9.5035947536        8.1596421090
  H        10.9512047037        5.5160499405        9.7152584828
  H        15.2440054289       10.3412002528        4.7938874623
  H        13.7067100051        9.9868680408        5.1923927953
  H        14.3858596743       11.3960247822        5.8911103496
  H         9.9613120247       10.0195753045       10.6974207428
      57
 i =      336, time =      168.000, E =      -287.9891711072
  C        17.3673002937       10.3018889032        6.4024340272
  C        16.3715290351        9.9372666289        7.3244942968
  C        16.8027519824        9.5645654987        8.6279834330
  C        18.1856485522        9.4668785852        8.9286005418
  C        19.1421812301        9.7453965655        7.9332444722
  C        18.6820042894       10.2642816563        6.7402099666
  C        15.8219482781        9.1476028952        9.5747965017
  C        14.4091122996        9.3033593102        9.2678502832
  C        13.9492701931        9.9316240196        7.9939946739
  C        14.9601431195        9.6168379122        6.8699823813
  C        13.4812610500        8.8375512415       10.1265877424
  C        11.9751413258        8.8959037672        9.8606596158
  C        11.5730757213        9.9400079809        8.8556938707
  C        12.4760630717        9.6244610273        7.6599490316
  C        11.3712079049        7.4866989475        9.4856358455
  C        10.2157837650        7.4471068504        8.6735097762
  C         9.5165584164        8.6011563962        8.2729316350
  C        10.0741791939        9.9716500054        8.6520678525
  N         9.4093610508       10.5275664890        9.9141550407
  C         9.6455776926       11.9816743862       10.0583849608
  O        11.3611982638        9.1876089444       11.1444807469
  O        11.9066199253        6.5102179561       10.0532438655
  C         9.5613816370        6.1298055013        8.5047217941
  O        10.0058911518        5.0853831573        9.2434726594
  O         8.5455489872        8.6117421783        7.5182076007
  O        13.7188915542        8.4787123623       11.3823077666
  O        14.9041935396        8.2109428255        6.7072100297
  O        16.1202492507        8.6726468991       10.7222773840
  O        18.5628339848        9.0887232820       10.1316657486
  N         8.4429837010        5.9040592476        7.8143428877
  C         8.0049945598       10.0564468378       10.0498053212
  H        17.0765979987       10.5254417912        5.3650860120
  H        19.4644147152       10.5036317278        5.9816913927
  H         9.7462207006       10.7276782862        7.9038646261
  H        15.7667158714        7.9047578751        6.3643948659
  H        14.0720336568       11.0323571540        8.0951345426
  H        12.2117140645       10.3208067322        6.8770600169
  H        12.4241374914        8.5885402766        7.3963772539
  H        17.6541062411        8.8457203133       10.7055488949
  H        14.7032261249        8.4589190179       11.4480414363
  H         7.5536849171       10.6273955949       10.8879922216
  H         7.4208492636       10.3510043111        9.1759133317
  H         8.0918435373        8.9820455588       10.2740987870
  H        10.6663580717       12.3648594066       10.0516374210
  H         9.0521453229       12.5165205802        9.2747908701
  H         9.2540842091       12.3036401176       11.0612173870
  H         8.0032513749        5.0152078887        8.0213056040
  H         7.9819319997        6.7013738316        7.2577574145
  H        11.6840035751        8.4894695524       11.7336411154
  H        11.8757888004       10.9179549416        9.2771363901
  C        14.5616838482       10.3826318679        5.5870581053
  H        20.1889547202        9.5019155905        8.1531489373
  H        10.9443651282        5.5064967357        9.7181157713
  H        15.2413486847       10.3458001149        4.7956165073
  H        13.7101218732        9.9960806620        5.1960633982
  H        14.3909155377       11.3985466634        5.8929921811
  H         9.9657071742       10.0159675028       10.6956085674
      57
 i =      337, time =      168.500, E =      -287.9896419411
  C        17.3705614018       10.2996240954        6.4037284761
  C        16.3724756029        9.9374420344        7.3233022811
  C        16.8006308324        9.5621518289        8.6294648039
  C        18.1882078707        9.4677647797        8.9269441339
  C        19.1401118292        9.7438146997        7.9320775483
  C        18.6827326690       10.2620203762        6.7370540618
  C        15.8202767374        9.1461517329        9.5746253170
  C        14.4063323325        9.3072752163        9.2683246608
  C        13.9472298895        9.9334787729        7.9929644647
  C        14.9610179271        9.6180868344        6.8693834844
  C        13.4819040904        8.8399738629       10.1229431975
  C        11.9762254728        8.8955257723        9.8589689303
  C        11.5723324045        9.9399114183        8.8580934044
  C        12.4730098445        9.6233337526        7.6623131036
  C        11.3726218359        7.4877212938        9.4854790370
  C        10.2157418788        7.4412355911        8.6744308998
  C         9.5155805869        8.6020880266        8.2694624555
  C        10.0719742056        9.9754216935        8.6521815598
  N         9.4080064877       10.5284157600        9.9164670309
  C         9.6455493682       11.9802241691       10.0601139756
  O        11.3586847328        9.1865930983       11.1462606351
  O        11.9057489514        6.5115854399       10.0494767443
  C         9.5614149574        6.1299755793        8.5058875163
  O        10.0078806836        5.0849448701        9.2435774010
  O         8.5488744869        8.6087870947        7.5174005817
  O        13.7221678634        8.4770503771       11.3813569151
  O        14.9068533841        8.2109810222        6.7064384569
  O        16.1207244424        8.6735031914       10.7218984592
  O        18.5614946099        9.0912966574       10.1318209004
  N         8.4418079851        5.9032687879        7.8156934083
  C         8.0035660263       10.0604511884       10.0470805592
  H        17.0779836210       10.5189275645        5.3676673230
  H        19.4667514427       10.5025987793        5.9701987215
  H         9.7396581344       10.7170484176        7.9112465530
  H        15.7605131540        7.9030773755        6.3783968008
  H        14.0649086388       11.0233903948        8.0865595538
  H        12.2158304039       10.3282061755        6.8740726432
  H        12.4341358850        8.5882370819        7.4025780129
  H        17.6619911296        8.8529387833       10.6976953977
  H        14.7102043673        8.4646777559       11.4417754410
  H         7.5468597868       10.6371585697       10.8730151702
  H         7.4101321318       10.3526604927        9.1702795595
  H         8.0834502140        8.9982165480       10.2844345026
  H        10.6751657017       12.3563694460       10.0543190198
  H         9.0608431739       12.5134560920        9.2762187602
  H         9.2681104918       12.2966891264       11.0642469258
  H         8.0098965894        5.0240498959        8.0348561930
  H         7.9730412991        6.6963599329        7.2446395869
  H        11.6938792575        8.4878437178       11.7417824944
  H        11.8710091546       10.9221285803        9.2716895708
  C        14.5638521031       10.3835847544        5.5871532955
  H        20.1886989684        9.5012424022        8.1463086880
  H        10.9357345740        5.4958655472        9.7201501672
  H        15.2424762876       10.3503351097        4.7945227479
  H        13.7061950021       10.0021680528        5.1972250824
  H        14.3958001106       11.4032023886        5.8944541948
  H         9.9690961955       10.0137640149       10.6924997252
      57
 i =      338, time =      169.000, E =      -287.9912221170
  C        17.3732408383       10.2974000978        6.4048662849
  C        16.3736251253        9.9376295565        7.3220624497
  C        16.7984410869        9.5597706658        8.6307756790
  C        18.1906986329        9.4686473632        8.9252710062
  C        19.1380857871        9.7422297484        7.9310482044
  C        18.6841350692       10.2596842892        6.7337505072
  C        15.8184139644        9.1448058885        9.5744832766
  C        14.4036201482        9.3111544333        9.2686343243
  C        13.9453024980        9.9354496647        7.9919111435
  C        14.9618651732        9.6194190968        6.8686896569
  C        13.4823088344        8.8424892213       10.1194090179
  C        11.9772447026        8.8949690637        9.8574222107
  C        11.5717989089        9.9399197986        8.8606060859
  C        12.4700813999        9.6225406007        7.6646706823
  C        11.3741429513        7.4890447151        9.4853740283
  C        10.2156055790        7.4350582252        8.6751715578
  C         9.5147516422        8.6031772377        8.2660736179
  C        10.0697695056        9.9792623884        8.6522705336
  N         9.4069748883       10.5290368346        9.9189460712
  C         9.6452229204       11.9790729533       10.0619791045
  O        11.3560453323        9.1855870394       11.1480338712
  O        11.9048662126        6.5127526858       10.0457231621
  C         9.5616964780        6.1299478787        8.5072305162
  O        10.0098616251        5.0847855069        9.2436770208
  O         8.5519627321        8.6058239920        7.5164568656
  O        13.7253515652        8.4752787765       11.3804293364
  O        14.9094257687        8.2108752134        6.7056125296
  O        16.1213208141        8.6743315631       10.7216271467
  O        18.5600677583        9.0937636861       10.1322312940
  N         8.4406340782        5.9028235424        7.8168931445
  C         8.0020352589       10.0647382658       10.0444873330
  H        17.0798970395       10.5127644905        5.3713784682
  H        19.4670793808       10.5012670155        5.9601384326
  H         9.7337627208       10.7054052744        7.9175891469
  H        15.7548749468        7.9010267881        6.3919601180
  H        14.0572605635       11.0149075221        8.0786163910
  H        12.2192274419       10.3346104522        6.8695374969
  H        12.4431627927        8.5860749222        7.4070152427
  H        17.6730194797        8.8609160464       10.6870980215
  H        14.7198315779        8.4701824042       11.4360236911
  H         7.5405370586       10.6458364613       10.8582630274
  H         7.3999855886       10.3528759080        9.1642198647
  H         8.0736435937        9.0143053267       10.2942470796
  H        10.6843478261       12.3460939641       10.0562085109
  H         9.0702564396       12.5098484927        9.2786152113
  H         9.2820421881       12.2891665134       11.0657880157
  H         8.0152907863        5.0314371401        8.0477986966
  H         7.9666164959        6.6880886840        7.2346100026
  H        11.7037721557        8.4865752450       11.7508236837
  H        11.8665131279       10.9258423670        9.2657921830
  C        14.5662618804       10.3846532663        5.5877778001
  H        20.1877543190        9.5015615717        8.1391854609
  H        10.9253853676        5.4842988727        9.7213006955
  H        15.2473588304       10.3547579084        4.7906014959
  H        13.6952243865       10.0052765656        5.1959880107
  H        14.4005613115       11.4097235782        5.8954453390
  H         9.9713927442       10.0129442547       10.6882201407
      57
 i =      339, time =      169.500, E =      -287.9932086294
  C        17.3753421988       10.2952029242        6.4058502376
  C        16.3749803260        9.9378190686        7.3207993087
  C        16.7962010055        9.5574200729        8.6318929305
  C        18.1930839868        9.4695271044        8.9235781220
  C        19.1361210268        9.7406388040        7.9301282966
  C        18.6862381776       10.2572593499        6.7302705182
  C        15.8163434451        9.1435618162        9.5743789017
  C        14.4009945238        9.3150341652        9.2687546637
  C        13.9434727776        9.9374848242        7.9908240078
  C        14.9626889650        9.6208306094        6.8678961764
  C        13.4824549065        8.8450884280       10.1160270812
  C        11.9781911440        8.8942418466        9.8560328786
  C        11.5714540675        9.9400447344        8.8632209534
  C        12.4672674472        9.6221068647        7.6669886180
  C        11.3757644473        7.4906609462        9.4853072422
  C        10.2153688860        7.4286099628        8.6757096633
  C         9.5141200661        8.6043872967        8.2628111647
  C        10.0675749318        9.9831134816        8.6523922233
  N         9.4062503831       10.5294313287        9.9215779750
  C         9.6446864588       11.9781934629       10.0639928915
  O        11.3532954568        9.1845446793       11.1498355878
  O        11.9039869524        6.5137234169       10.0419734768
  C         9.5622375104        6.1297349921        8.5087378653
  O        10.0118136382        5.0848836071        9.2437778428
  O         8.5547985805        8.6028445294        7.5153403690
  O        13.7284870735        8.4733906370       11.3794953372
  O        14.9118432131        8.2106586864        6.7047559998
  O        16.1220306960        8.6751378744       10.7214586227
  O        18.5585831961        9.0961487982       10.1328807076
  N         8.4394760885        5.9027639461        7.8179357409
  C         8.0003626532       10.0693902366       10.0419578278
  H        17.0822904798       10.5069863196        5.3760125495
  H        19.4652549796       10.4995328089        5.9517112402
  H         9.7282866572       10.6934600041        7.9222600914
  H        15.7510433423        7.8981685234        6.4047195042
  H        14.0491723807       11.0077266826        8.0713893281
  H        12.2219562934       10.3395865735        6.8638879342
  H        12.4511513717        8.5820689140        7.4096828780
  H        17.6868708539        8.8695341766       10.6741288132
  H        14.7317479346        8.4754503841       11.4307132883
  H         7.5345844340       10.6537137623       10.8439606415
  H         7.3907455435       10.3515288871        9.1579866340
  H         8.0624446460        9.0296518301       10.3036966657
  H        10.6935192356       12.3338924001       10.0572953300
  H         9.0801642597       12.5059385189        9.2817619781
  H         9.2957020574       12.2812458971       11.0662032519
  H         8.0190313589        5.0366838796        8.0603329836
  H         7.9627998064        6.6764002377        7.2278360564
  H        11.7134447793        8.4863046314       11.7602127804
  H        11.8623666550       10.9291073158        9.2595129445
  C        14.5688592914       10.3858396063        5.5888712905
  H        20.1861425854        9.5028427949        8.1318181625
  H        10.9133987984        5.4718850939        9.7215627457
  H        15.2556521100       10.3590520014        4.7841702984
  H        13.6782697803       10.0059292595        5.1927917195
  H        14.4052876632       11.4177781606        5.8958932654
  H         9.9725900949       10.0134190784       10.6829577022
      57
 i =      340, time =      170.000, E =      -287.9948146985
  C        17.3768596364       10.2930411403        6.4066808404
  C        16.3765272518        9.9379979346        7.3195498223
  C        16.7939538962        9.5551226882        8.6327825863
  C        18.1953014227        9.4703956251        8.9218793304
  C        19.1342519499        9.7390576320        7.9292981014
  C        18.6890261805       10.2547535505        6.7266307933
  C        15.8140699798        9.1424290746        9.5743233797
  C        14.3985005617        9.3189099277        9.2686606283
  C        13.9417453006        9.9395139336        7.9897038691
  C        14.9634853051        9.6223026619        6.8670079028
  C        13.4823224299        8.8477345529       10.1128770145
  C        11.9790463891        8.8933607948        9.8548301998
  C        11.5712803892        9.9402938607        8.8658977352
  C        12.4645875994        9.6220422442        7.6692048064
  C        11.3774634586        7.4925404719        9.4852675219
  C        10.2150313118        7.4219954692        8.6760179148
  C         9.5137352957        8.6056688083        8.2597517085
  C        10.0654270606        9.9868750435        8.6526039304
  N         9.4058190716       10.5296011453        9.9243138884
  C         9.6440363706       11.9775589846       10.0661443741
  O        11.3504794808        9.1834367390       11.1516780354
  O        11.9031356756        6.5144928348       10.0382558591
  C         9.5630424883        6.1293520468        8.5103793556
  O        10.0136896220        5.0852140554        9.2438824071
  O         8.5573374936        8.5998711092        7.5140288605
  O        13.7315933710        8.4713988128       11.3785359684
  O        14.9140236668        8.2103637767        6.7038953487
  O        16.1228374190        8.6759192744       10.7213898200
  O        18.5571008832        9.0984555681       10.1337362933
  N         8.4383623507        5.9030945257        7.8188213642
  C         7.9985315102       10.0744308111       10.0394538862
  H        17.0850589373       10.5017061855        5.3812296596
  H        19.4612926681       10.4973509152        5.9450806238
  H         9.7230202785       10.6820557732        7.9245744573
  H        15.7501399835        7.8941474438        6.4162637542
  H        14.0408089520       11.0027094366        8.0650263657
  H        12.2240274257       10.3426850088        6.8575994741
  H        12.4579618382        8.5764859763        7.4106132103
  H        17.7028531206        8.8785195590       10.6594721646
  H        14.7453358635        8.4804429114       11.4257931637
  H         7.5289118370       10.6610249915       10.8304973611
  H         7.3828127521       10.3485455184        9.1518507486
  H         8.0499927682        9.0434849776       10.3128514448
  H        10.7022226488       12.3197843717       10.0575636875
  H         9.0901992181       12.5020492432        9.2853403330
  H         9.3087506522       12.2732137526       11.0659417879
  H         8.0208152014        5.0393286193        8.0724668188
  H         7.9616229561        6.6614806232        7.2243765284
  H        11.7225813187        8.4876015980       11.7693468125
  H        11.8586901831       10.9319334232        9.2530032019
  C        14.5715382264       10.3871212745        5.5903208191
  H        20.1839661980        9.5050286974        8.1243433166
  H        10.9000720693        5.4588658860        9.7209861507
  H        15.2666543052       10.3631526752        4.7758906519
  H        13.6571257470       10.0048565484        5.1883202171
  H        14.4100205959       11.4268816075        5.8957013527
  H         9.9727253035       10.0150407294       10.6770341798
      57
 i =      341, time =      170.500, E =      -287.9953575821
  C        17.3778194828       10.2909033259        6.4073744384
  C        16.3782607936        9.9381547727        7.3183386193
  C        16.7917233419        9.5528796317        8.6334226996
  C        18.1973103442        9.4712520686        8.9201738504
  C        19.1324915220        9.7374895987        7.9285282028
  C        18.6924798261       10.2521500112        6.7228266333
  C        15.8115805212        9.1414063737        9.5743275937
  C        14.3961575311        9.3228103366        9.2683306629
  C        13.9401095818        9.9414950738        7.9885425786
  C        14.9642582214        9.6238297314        6.8660240324
  C        13.4818963794        8.8504139920       10.1100075758
  C        11.9798001544        8.8923370277        9.8538311077
  C        11.5712573031        9.9406730961        8.8686180795
  C        12.4620373463        9.6223318607        7.6712762742
  C        11.3792325089        7.4946629281        9.4852445153
  C        10.2145938939        7.4152638717        8.6760766704
  C         9.5136346422        8.6069831857        8.2569368940
  C        10.0633434058        9.9904872744        8.6529588396
  N         9.4056541851       10.5295566549        9.9271216613
  C         9.6433630904       11.9771269254       10.0684380441
  O        11.3476161800        9.1822334372       11.1535831116
  O        11.9023283629        6.5150673014       10.0345636590
  C         9.5641167585        6.1288130755        8.5121366348
  O        10.0154529031        5.0857484733        9.2439895407
  O         8.5595628856        8.5968983811        7.5124929759
  O        13.7347200075        8.4693006049       11.3775246853
  O        14.9159322686        8.2100126724        6.7030390174
  O        16.1237292641        8.6766794343       10.7214160331
  O        18.5556868518        9.1007145715       10.1347575759
  N         8.4373112390        5.9037760009        7.8195814450
  C         7.9965166581       10.0799091980       10.0369223580
  H        17.0880899147       10.4969994289        5.3866605075
  H        19.4553372039       10.4947032396        5.9401976454
  H         9.7177193078       10.6718600461        7.9239644573
  H        15.7528739464        7.8887217806        6.4264513697
  H        14.0322515054       11.0005249188        8.0595902214
  H        12.2254599994       10.3435666065        6.8510557122
  H        12.4635346905        8.5697423344        7.4099260107
  H        17.7200825016        8.8875931018       10.6439118694
  H        14.7600279170        8.4851648426       11.4211406406
  H         7.5233650639       10.6680953000       10.8181299313
  H         7.3764546757       10.3438836437        9.1459628969
  H         8.0363271692        9.0552980491       10.3218510881
  H        10.7101299401       12.3037250437       10.0570168714
  H         9.1000557673       12.4984951535        9.2890116197
  H         9.3209667159       12.2653065632       11.0655251003
  H         8.0205544368        5.0393155712        8.0842305041
  H         7.9629164680        6.6436527822        7.2240216468
  H        11.7309999417        8.4909127976       11.7777976629
  H        11.8555739871       10.9343896772        9.2463720986
  C        14.5742100558       10.3884836762        5.5920003293
  H        20.1813751509        9.5080584467        8.1168504840
  H        10.8857216062        5.4454082730        9.7197032580
  H        15.2795540901       10.3670285420        4.7665505662
  H        13.6336811152       10.0028678886        5.1833054425
  H        14.4148420389       11.4365808365        5.8947696864
  H         9.9719040718       10.0176107941       10.6707989212
      57
 i =      342, time =      171.000, E =      -287.9943868344
  C        17.3782559894       10.2887859102        6.4079494018
  C        16.3801666571        9.9382775138        7.3171931606
  C        16.7895407879        9.5506994579        8.6337914368
  C        18.1990640560        9.4720920153        8.9184677916
  C        19.1308558255        9.7359454019        7.9277907842
  C        18.6965468700       10.2494376116        6.7188772102
  C        15.8088722176        9.1404973221        9.5744010556
  C        14.3939899639        9.3267478007        9.2677473672
  C        13.9385630318        9.9433967990        7.9873369129
  C        14.9650095984        9.6254017145        6.8649481931
  C        13.4811667804        8.8531039028       10.1074774211
  C        11.9804391787        8.8911865316        9.8530567624
  C        11.5713650089        9.9411847491        8.8713529887
  C        12.4596231574        9.6229428284        7.6731534024
  C        11.3810584206        7.4969957488        9.4852293434
  C        10.2140631120        7.4084903712        8.6758675071
  C         9.5138466026        8.6082876623        8.2544117868
  C        10.0613461556        9.9938895428        8.6534964920
  N         9.4057236849       10.5293127687        9.9299530423
  C         9.6427539182       11.9768513527       10.0708683190
  O        11.3447324858        9.1809191419       11.1555580994
  O        11.9015835281        6.5154525222       10.0309042386
  C         9.5654589699        6.1281330720        8.5139833630
  O        10.0170512019        5.0864528055        9.2440924536
  O         8.5614541125        8.5939302769        7.5107125853
  O        13.7379041197        8.4671015917       11.3764389196
  O        14.9175616337        8.2096155477        6.7021858037
  O        16.1246911449        8.6774181089       10.7215334294
  O        18.5544356551        9.1029546534       10.1358850960
  N         8.4363466550        5.9047221113        7.8202693631
  C         7.9943057672       10.0858349645       10.0343313618
  H        17.0912389969       10.4929679444        5.3918713578
  H        19.4476960064       10.4916237988        5.9368938345
  H         9.7122153730       10.6634293059        7.9200199193
  H        15.7594108258        7.8818743913        6.4352945483
  H        14.0235936078       11.0016403576        8.0551393810
  H        12.2262482065       10.3419689782        6.8446016337
  H        12.4677937428        8.5624070790        7.4077908948
  H        17.7372280295        8.8963474172       10.6285276182
  H        14.7752051306        8.4895979212       11.4166378587
  H         7.5178127143       10.6752257864       10.8071345404
  H         7.3719048799       10.3375602685        9.1404211676
  H         8.0215309418        9.0647371620       10.3307658048
  H        10.7169479706       12.2857704773       10.0556684778
  H         9.1093883081       12.4956094114        9.2924061243
  H         9.3320944186       12.2577976699       11.0655083370
  H         8.0183442011        5.0369474976        8.0955088519
  H         7.9663264620        6.6235671385        7.2263314550
  H        11.7385490897        8.4965341028       11.7852221308
  H        11.8531251462       10.9365602758        9.2397631363
  C        14.5767855773       10.3899119060        5.5937732164
  H        20.1785795425        9.5118498206        8.1094722724
  H        10.8708673215        5.4317743178        9.7179476227
  H        15.2934167634       10.3706276352        4.7570455651
  H        13.6098692250       10.0007356839        5.1784608761
  H        14.4198111536       11.4463796321        5.8930039295
  H         9.9702922467       10.0208691533       10.6646932018
      57
 i =      343, time =      171.500, E =      -287.9917912606
  C        17.3782125135       10.2867175080        6.4084183896
  C        16.3821966696        9.9383527277        7.3161551499
  C        16.7874682322        9.5486217090        8.6338679115
  C        18.2004949240        9.4728976581        8.9167953187
  C        19.1293818223        9.7344599645        7.9270676227
  C        18.7010875829       10.2466438568        6.7148732239
  C        15.8059876382        9.1397191757        9.5745493086
  C        14.3920485629        9.3306723044        9.2669093681
  C        13.9371275958        9.9451830786        7.9861032165
  C        14.9657309475        9.6269859425        6.8638022585
  C        13.4801426942        8.8557424267       10.1053755622
  C        11.9809417622        8.8899452089        9.8525374699
  C        11.5715816024        9.9418200319        8.8740321302
  C        12.4573878788        9.6238168302        7.6747642961
  C        11.3829002893        7.4994644230        9.4852145297
  C        10.2134586348        7.4018540195        8.6753814154
  C         9.5143833081        8.6095208574        8.2522474877
  C        10.0594800366        9.9969907650        8.6542271256
  N         9.4059863795       10.5288943117        9.9327127701
  C         9.6422941113       11.9766871238       10.0733902475
  O        11.3418955653        9.1795088616       11.1575717413
  O        11.9009292400        6.5156518618       10.0273378704
  C         9.5670397744        6.1273373104        8.5158633157
  O        10.0184014219        5.0872764496        9.2441765489
  O         8.5629713665        8.5910137496        7.5087014780
  O        13.7411294478        8.4648422264       11.3752741058
  O        14.9189176965        8.2091738868        6.7013354683
  O        16.1256929111        8.6781236779       10.7217362529
  O        18.5534800617        9.1051769573       10.1370272585
  N         8.4355106656        5.9057889066        7.8209546264
  C         7.9919269210       10.0921009257       10.0317046994
  H        17.0943027809       10.4897678559        5.3963431684
  H        19.4389474263       10.4882410066        5.9348929453
  H         9.7065207017       10.6572089718        7.9126642103
  H        15.7692075392        7.8739329850        6.4428671810
  H        14.0150384152       11.0061862035        8.0517600929
  H        12.2263625132       10.3377763204        6.8386024043
  H        12.4706187214        8.5552277635        7.4044594265
  H        17.7523385795        8.9041641327       10.6148263705
  H        14.7900785309        8.4936553764       11.4122300287
  H         7.5122243855       10.6825892330       10.7978836722
  H         7.3693774031       10.3297508941        9.1353226185
  H         8.0059197447        9.0715782539       10.3394776106
  H        10.7223710765       12.2663130808       10.0535715336
  H         9.1177427646       12.4937378393        9.2951292957
  H         9.3417515963       12.2510592285       11.0664224039
  H         8.0144905547        5.0328847853        8.1059299562
  H         7.9712293946        6.6024835598        7.2305431659
  H        11.7450436080        8.5045015239       11.7913095633
  H        11.8514799844       10.9385148438        9.2334236468
  C        14.5791549922       10.3913763742        5.5954844732
  H        20.1758702115        9.5162471901        8.1024627659
  H        10.8564213309        5.4184840531        9.7160907549
  H        15.3071057175       10.3738411729        4.7483897948
  H        13.5877673774        9.9991522951        5.1744646918
  H        14.4249019837       11.4556552788        5.8903591228
  H         9.9681379804       10.0244560218       10.6592991814
      57
 i =      344, time =      172.000, E =      -287.9880016508
  C        17.3777488828       10.2846776099        6.4088052265
  C        16.3843454069        9.9383703617        7.3152361303
  C        16.7855133458        9.5466327291        8.6336438685
  C        18.2015800877        9.4736702093        8.9151523275
  C        19.1280664462        9.7330322794        7.9263225118
  C        18.7060439866       10.2437282569        6.7108213902
  C        15.8029074748        9.1390697461        9.5747754498
  C        14.3903273227        9.3346242385        9.2658062970
  C        13.9357905755        9.9468882796        7.9848296354
  C        14.9664322863        9.6285889752        6.8625830966
  C        13.4788201613        8.8583336297       10.1037271173
  C        11.9813015475        8.8886222253        9.8522845887
  C        11.5718896502        9.9425812289        8.8766511695
  C        12.4553183813        9.6249032369        7.6760876443
  C        11.3847602032        7.5020476065        9.4851922664
  C        10.2127917563        7.3953732824        8.6746063126
  C         9.5152516765        8.6106536942        8.2504467445
  C        10.0577334075        9.9998016720        8.6551508470
  N         9.4063993037       10.5283223388        9.9353715366
  C         9.6420390323       11.9765855268       10.0760167026
  O        11.3390982053        9.1779950675       11.1596322662
  O        11.9003749043        6.5156778361       10.0238370744
  C         9.5688592804        6.1264316637        8.5177639575
  O        10.0194507644        5.0881835117        9.2442244399
  O         8.5641258267        8.5881237491        7.5064358218
  O        13.7444493728        8.4625112663       11.3740007229
  O        14.9200719187        8.2086673908        6.7004591362
  O        16.1267286441        8.6788024218       10.7220232747
  O        18.5529331750        9.1074383654       10.1381134539
  N         8.4348307912        5.9068251229        7.8217457980
  C         7.9893587195       10.0987201572       10.0290232185
  H        17.0971568079       10.4874525154        5.3997165740
  H        19.4296035967       10.4846493213        5.9337144063
  H         9.7006366054       10.6531935106        7.9020041434
  H        15.7814200840        7.8652504542        6.4495763780
  H        14.0065629466       11.0140178222        8.0494065165
  H        12.2257725348       10.3309305718        6.8331831973
  H        12.4719953872        8.5487711909        7.4001464437
  H        17.7636823105        8.9105986190       10.6040131489
  H        14.8042990991        8.4973506447       11.4077635230
  H         7.5064702063       10.6904843420       10.7904119577
  H         7.3689103913       10.3205181416        9.1305519149
  H         7.9894572441        9.0760746632       10.3480148082
  H        10.7263427361       12.2453589961       10.0507553157
  H         9.1249439414       12.4931048276        9.2969355926
  H         9.3498644595       12.2452570059       11.0687185526
  H         8.0093425464        5.0279003700        8.1153292638
  H         7.9768963134        6.5814513942        7.2356939812
  H        11.7505550723        8.5148373914       11.7960687484
  H        11.8507130175       10.9403776761        9.2274422335
  C        14.5812883703       10.3928887119        5.5970391593
  H        20.1734846525        9.5211844806        8.0959069115
  H        10.8430809476        5.4057745935        9.7145550307
  H        15.3199078036       10.3766412385        4.7412696682
  H        13.5685844239        9.9986175326        5.1717455913
  H        14.4301955488       11.4640701521        5.8867688259
  H         9.9656805758       10.0280666262       10.6550737819
      57
 i =      345, time =      172.500, E =      -287.9839792412
  C        17.3769314423       10.2826730848        6.4091221360
  C        16.3865788753        9.9383203796        7.3144565451
  C        16.7837053348        9.5447426152        8.6331162347
  C        18.2022844336        9.4743997234        8.9135589229
  C        19.1269245447        9.7316797616        7.9255282683
  C        18.7112878152       10.2406829398        6.7067871317
  C        15.7996526562        9.1385580316        9.5750755513
  C        14.3888369786        9.3385913176        9.2644455413
  C        13.9345582283        9.9485482990        7.9835201928
  C        14.9671152863        9.6301991773        6.8613029340
  C        13.4772147756        8.8608520034       10.1025742102
  C        11.9815070180        8.8872433700        9.8523138653
  C        11.5722706027        9.9434616344        8.8791742020
  C        12.4534295166        9.6261364741        7.6770914143
  C        11.3866166544        7.5046902991        9.4851548002
  C        10.2120858833        7.3891484447        8.6735412356
  C         9.5164395729        8.6116439067        8.2490269997
  C        10.0561082896       10.0023160556        8.6562346881
  N         9.4069134769       10.5276245300        9.9378679340
  C         9.6420297331       11.9765062128       10.0787296354
  O        11.3363607077        9.1763965683       11.1617153099
  O        11.8999361977        6.5155410331       10.0204183197
  C         9.5708920439        6.1254286728        8.5196493792
  O        10.0201281942        5.0891263466        9.2442141660
  O         8.5649183277        8.5852705388        7.5039234453
  O        13.7478700160        8.4601261958       11.3726052208
  O        14.9210954395        8.2080735764        6.6995349638
  O        16.1277813122        8.6794521846       10.7223917395
  O        18.5529056330        9.1097645993       10.1390667121
  N         8.4343531990        5.9076505797        7.8227586944
  C         7.9866118670       10.1056088910       10.0263201373
  H        17.0996566362       10.4860941809        5.4016599922
  H        19.4203818816       10.4810204891        5.9327894148
  H         9.6947559264       10.6512046171        7.8885341225
  H        15.7947983753        7.8564005720        6.4557912281
  H        13.9982362806       11.0246321398        8.0480448502
  H        12.2244322523       10.3215387167        6.8284492992
  H        12.4718912336        8.5436329581        7.3951159876
  H        17.7695231927        8.9151722301       10.5972825897
  H        14.8174278904        8.5006443065       11.4031555876
  H         7.5005344707       10.6990545089       10.7847650826
  H         7.3704926656       10.3100637106        9.1259770845
  H         7.9723163208        9.0786317382       10.3562361323
  H        10.7288393840       12.2232075164       10.0472877978
  H         9.1308012988       12.4938717783        9.2976587839
  H         9.3563053427       12.2405912505       11.0726950982
  H         8.0033470644        5.0228739919        8.1233948774
  H         7.9823895331        6.5619764014        7.2405565114
  H        11.7551616698        8.5273082472       11.7995877404
  H        11.8509059529       10.9422417633        9.2219779310
  C        14.5831439259       10.3944469876        5.5983423885
  H        20.1716846175        9.5265412188        8.0899759688
  H        10.8318078708        5.3940714604        9.7138471358
  H        15.3310760940       10.3789593268        4.7363310769
  H        13.5534757380        9.9995091473        5.1706447810
  H        14.4356957946       11.4712472515        5.8822313740
  H         9.9631962174       10.0313497895       10.6525204144
      57
 i =      346, time =      173.000, E =      -287.9811096555
  C        17.3758382782       10.2807269820        6.4093705245
  C        16.3888436560        9.9381949932        7.3138365395
  C        16.7820800268        9.5429717488        8.6322950791
  C        18.2025774754        9.4750704451        8.9120490827
  C        19.1259783937        9.7304280625        7.9246649585
  C        18.7166433777       10.2375221473        6.7028699644
  C        15.7962735035        9.1381971061        9.5754363668
  C        14.3875889228        9.3425285852        9.2628544999
  C        13.9334449750        9.9502051841        7.9821886573
  C        14.9677773786        9.6317948213        6.8599847070
  C        13.4753629328        8.8632584482       10.1019524805
  C        11.9815480269        8.8858455585        9.8526354620
  C        11.5727046127        9.9444467802        8.8815506843
  C        12.4517476167        9.6274406574        7.6777501527
  C        11.3884333802        7.5073168914        9.4850940989
  C        10.2113740292        7.3833201526        8.6721995210
  C         9.5179116563        8.6124460541        8.2480012941
  C        10.0546097394       10.0045290352        8.6574167611
  N         9.4074754332       10.5268335654        9.9401305364
  C         9.6422827311       11.9764189143       10.0814923774
  O        11.3337137215        9.1747523516       11.1637743151
  O        11.8996289198        6.5152542118       10.0171211265
  C         9.5730923672        6.1243450369        8.5214706054
  O        10.0203669435        5.0900521609        9.2441258123
  O         8.5653555962        8.5824841168        7.5011993181
  O        13.7513654025        8.4577223625       11.3710875438
  O        14.9220563290        8.2073740136        6.6985490660
  O        16.1288278995        8.6800665268       10.7228366966
  O        18.5534597978        9.1121530179       10.1398301710
  N         8.4341291692        5.9080865481        7.8241018793
  C         7.9837193263       10.1126193760       10.0236662941
  H        17.1016743704       10.4857363756        5.4019657654
  H        19.4121101565       10.4775738610        5.9314868914
  H         9.6892074924       10.6508661016        7.8731133338
  H        15.8079242752        7.8480539543        6.4618271386
  H        13.9901792238       11.0371942934        8.0476166582
  H        12.2223000194       10.3099065955        6.8244374822
  H        12.4703083987        8.5403318132        7.3896702867
  H        17.7687910188        8.9175697862       10.5953796360
  H        14.8290329663        8.5034756605       11.3983814312
  H         7.4944961667       10.7083002039       10.7809005094
  H         7.3740060881       10.2987089578        9.1214267084
  H         7.9548212639        9.0798267964       10.3638986402
  H        10.7299338288       12.2003727809       10.0432789563
  H         9.1351998566       12.4960762829        9.2972784478
  H         9.3609916098       12.2372227760       11.0784213459
  H         7.9969948456        5.0186573167        8.1297948939
  H         7.9866971443        6.5457157409        7.2437973804
  H        11.7590065534        8.5414291320       11.8020932182
  H        11.8521118718       10.9441666925        9.2172092131
  C        14.5846838208       10.3960394626        5.5993146995
  H        20.1707029649        9.5321610848        8.0848704969
  H        10.8235916462        5.3838555583        9.7144611897
  H        15.3399591964       10.3807158918        4.7340631302
  H        13.5433470849       10.0020558944        5.1713700299
  H        14.4413507546       11.4768645880        5.8768218593
  H         9.9609560361       10.0339645422       10.6520754354
      57
 i =      347, time =      173.500, E =      -287.9803323556
  C        17.3745283073       10.2788263011        6.4095456772
  C        16.3911282720        9.9379863118        7.3133774562
  C        16.7806341366        9.5413024209        8.6311838888
  C        18.2024456184        9.4756793323        8.9106295913
  C        19.1252319199        9.7292759242        7.9236989112
  C        18.7220395985       10.2342007456        6.6990910885
  C        15.7927601571        9.1379929989        9.5758448962
  C        14.3865598826        9.3464642548        9.2610393398
  C        13.9324419991        9.9519427674        7.9808225747
  C        14.9684292797        9.6333866558        6.8586268656
  C        13.4732738813        8.8655659266       10.1018693184
  C        11.9814181474        8.8844390221        9.8532601976
  C        11.5731821034        9.9455409111        8.8837809812
  C        12.4502634368        9.6287680443        7.6780665212
  C        11.3902084173        7.5099033350        9.4850002388
  C        10.2106784710        7.3779082578        8.6705760259
  C         9.5196480801        8.6130355157        8.2473473198
  C        10.0532080370       10.0064921282        8.6586454537
  N         9.4080458020       10.5259635160        9.9421451422
  C         9.6427941634       11.9763032170       10.0843241372
  O        11.3311268276        9.1730761433       11.1657970775
  O        11.8994595963        6.5148250447       10.0139187949
  C         9.5754522344        6.1231727393        8.5232175769
  O        10.0201260374        5.0909320098        9.2439452153
  O         8.5654640246        8.5797395870        7.4982533387
  O        13.7549712888        8.4552882673       11.3694223302
  O        14.9230340603        8.2065408350        6.6974730060
  O        16.1298676025        8.6806515153       10.7233619671
  O        18.5545965161        9.1146300429       10.1404019620
  N         8.4341957274        5.9079976261        7.8258883875
  C         7.9806591133       10.1197353933       10.0210944524
  H        17.1031667108       10.4863698909        5.4006009606
  H        19.4054192461       10.4744593797        5.9291591061
  H         9.6842595123       10.6516657075        7.8564729970
  H        15.8197606426        7.8406669104        6.4680558108
  H        13.9823529060       11.0509636964        8.0480266049
  H        12.2192901493       10.2962362633        6.8210031131
  H        12.4672559974        8.5391682604        7.3839930994
  H        17.7614928398        8.9178125384       10.5982983179
  H        14.8390075824        8.5058431830       11.3933538400
  H         7.4883671866       10.7183166608       10.7785736856
  H         7.3793148598       10.2865852523        9.1165871615
  H         7.9369805233        9.0803638640       10.3708919031
  H        10.7298285211       12.1769600839       10.0387747807
  H         9.1382344447       12.4996723488        9.2959285407
  H         9.3640280905       12.2351647758       11.0858542413
  H         7.9906065125        5.0158559871        8.1343992843
  H         7.9890500075        6.5337479741        7.2443247164
  H        11.7623994200        8.5568570539       11.8040075531
  H        11.8543746576       10.9462190550        9.2131943383
  C        14.5859154669       10.3976843508        5.5999214424
  H        20.1706837611        9.5380065419        8.0806690614
  H        10.8190335636        5.3753206240        9.7167794826
  H        15.3462744423       10.3818739161        4.7346998530
  H        13.5385570355       10.0064032445        5.1740104303
  H        14.4472024235       11.4808358193        5.8705558359
  H         9.9591228799       10.0356958641       10.6540198892
      57
 i =      348, time =      174.000, E =      -287.9818806819
  C        17.3730731065       10.2769875117        6.4096273122
  C        16.3933885666        9.9376900393        7.3130837378
  C        16.7793809628        9.5397390614        8.6298042828
  C        18.2018792084        9.4762134244        8.9093304383
  C        19.1247047995        9.7282373186        7.9226122341
  C        18.7273404084       10.2307211971        6.6955179683
  C        15.7891542639        9.1379576501        9.5762774932
  C        14.3857358541        9.3503679362        9.2590360505
  C        13.9315549641        9.9538233674        7.9794272311
  C        14.9690724674        9.6349642639        6.8572469660
  C        13.4709887516        8.8677585479       10.1023282474
  C        11.9811121663        8.8830533822        9.8541909877
  C        11.5736900190        9.9467354797        8.8858360058
  C        12.4489898131        9.6300584716        7.6780462686
  C        11.3919129793        7.5123905322        9.4848630756
  C        10.2100341953        7.3730094587        8.6686882802
  C         9.5215991901        8.6133804836        8.2470467824
  C        10.0518935845       10.0082299650        8.6598485797
  N         9.4085835748       10.5250333003        9.9438805811
  C         9.6435357972       11.9761513554       10.0872084635
  O        11.3285986869        9.1714088399       11.1677384170
  O        11.8994369306        6.5142639337       10.0108298939
  C         9.5779308558        6.1219142592        8.5248571188
  O        10.0193871535        5.0917326335        9.2436729721
  O         8.5652706544        8.5770510860        7.4951187562
  O        13.7586702849        8.4528451848       11.3676084132
  O        14.9240803749        8.2055624580        6.6962976208
  O        16.1308868595        8.6812046985       10.7239654436
  O        18.5562408401        9.1171716557       10.1408083970
  N         8.4345717525        5.9072970337        7.8281723459
  C         7.9774489896       10.1268461048       10.0186830807
  H        17.1041062317       10.4879513503        5.3976901262
  H        19.4009478694       10.4718480508        5.9252671601
  H         9.6802631252       10.6530592002        7.8396189524
  H        15.8293190265        7.8347150072        6.4746797414
  H        13.9748348662       11.0649862140        8.0491705852
  H        12.2153397452       10.2809824961        6.8179688898
  H        12.4627913874        8.5403372179        7.3783216595
  H        17.7486910070        8.9161606422       10.6053947770
  H        14.8471632441        8.5077065932       11.3880839123
  H         7.4822846525       10.7289985359       10.7774972435
  H         7.3861790139       10.2739955600        9.1111768985
  H         7.9190609870        9.0809432599       10.3770014206
  H        10.7287955343       12.1534130224       10.0338844083
  H         9.1400390386       12.5044778510        9.2938863276
  H         9.3655296684       12.2344088231       11.0946721718
  H         7.9845169186        5.0149281557        8.1370726951
  H         7.9889699677        6.5268742184        7.2414348075
  H        11.7656688306        8.5729670722       11.8058302897
  H        11.8576945057       10.9484007365        9.2100332485
  C        14.5868353848       10.3993752487        5.6001366226
  H        20.1717048096        9.5439765636        8.0775011803
  H        10.8185037834        5.3686863550        9.7209712508
  H        15.3497910131       10.3823759042        4.7383201348
  H        13.5393230157       10.0125553181        5.1785394053
  H        14.4532003883       11.4831154049        5.8635617362
  H         9.9577989013       10.0363895320       10.6584711216
      57
 i =      349, time =      174.500, E =      -287.9851094275
  C        17.3715155981       10.2751982697        6.4095853903
  C        16.3956180451        9.9372987522        7.3129494445
  C        16.7783071603        9.5382574978        8.6281606302
  C        18.2008670111        9.4766683666        8.9081611740
  C        19.1244108973        9.7273062978        7.9213735577
  C        18.7325160094       10.2270330907        6.6921422531
  C        15.7854408389        9.1381031714        9.5767131960
  C        14.3850817903        9.3542715635        9.2568535627
  C        13.9307734764        9.9559363425        7.9779832341
  C        14.9697190168        9.6365446559        6.8558399486
  C        13.4685152404        8.8698616488       10.1033292580
  C        11.9806211214        8.8816945921        9.8554435397
  C        11.5742265335        9.9480434463        8.8877247143
  C        12.4479168373        9.6312812994        7.6777058139
  C        11.3935454511        7.5147634870        9.4846689564
  C        10.2094670418        7.3686337751        8.6665264785
  C         9.5237412653        8.6134585641        8.2470670443
  C        10.0506369150       10.0097948847        8.6609769421
  N         9.4090645643       10.5240385848        9.9453509574
  C         9.6444754261       11.9759628060       10.0901801486
  O        11.3260796244        9.1697644107       11.1695841230
  O        11.8995675133        6.5135701172       10.0078207498
  C         9.5805271407        6.1205470106        8.5263872578
  O        10.0181509168        5.0924437618        9.2433214358
  O         8.5648047848        8.5743858140        7.4917810308
  O        13.7625044670        8.4503721534       11.3656171433
  O        14.9252471045        8.2044187170        6.6949996100
  O        16.1318911603        8.6817333571       10.7246550724
  O        18.5582980853        9.1197846303       10.1411089180
  N         8.4352519632        5.9059546660        7.8309914614
  C         7.9740515388       10.1339688145       10.0164728622
  H        17.1045215817       10.4904280906        5.3934558673
  H        19.3990787993       10.4698132809        5.9193826848
  H         9.6774728040       10.6545519896        7.8232471672
  H        15.8360536967        7.8304513723        6.4819238292
  H        13.9675824295       11.0785825201        8.0509549200
  H        12.2103140370       10.2644167928        6.8150316113
  H        12.4569212641        8.5438970571        7.3727706016
  H        17.7319453129        8.9130366858       10.6156839011
  H        14.8535135826        8.5090574185       11.3825260129
  H         7.4763113224       10.7403643881       10.7772924889
  H         7.3944404866       10.2610338852        9.1048192198
  H         7.9010343703        9.0822255419       10.3821374842
  H        10.7271553779       12.1297950774       10.0286394916
  H         9.1408557901       12.5103075057        9.2915008636
  H         9.3656982221       12.2348756520       11.1045394339
  H         7.9788691270        5.0160875980        8.1378169344
  H         7.9864670043        6.5251034934        7.2350021531
  H        11.7692451689        8.5893718920       11.8081570850
  H        11.8621006440       10.9507094283        9.2077477755
  C        14.5874649812       10.4011311839        5.5999591739
  H        20.1737729364        9.5500870552        8.0754211467
  H        10.8219373473        5.3639287751        9.7270141289
  H        15.3505084343       10.3821756117        4.7448835959
  H        13.5456094464       10.0205226748        5.1849085436
  H        14.4593836675       11.4838146486        5.8558848621
  H         9.9569560653       10.0360150371       10.6654302463
      57
 i =      350, time =      175.000, E =      -287.9888926635
  C        17.3699365580       10.2734986242        6.4093812190
  C        16.3977476438        9.9368169170        7.3129687183
  C        16.7774263782        9.5368740369        8.6263060883
  C        18.1994300056        9.4770261974        8.9071658778
  C        19.1243773251        9.7265015890        7.9199907410
  C        18.7374124127       10.2231951862        6.6890305276
  C        15.7817117798        9.1384397107        9.5771157726
  C        14.3845766132        9.3580943484        9.2545660217
  C        13.9301090965        9.9583048236        7.9765099349
  C        14.9703623735        9.6381012124        6.8544405407
  C        13.4659325677        8.8718446247       10.1048390650
  C        11.9799491698        8.8804064549        9.8569991895
  C        11.5747777622        9.9494436388        8.8894045706
  C        12.4470653001        9.6323808953        7.6770769739
  C        11.3950563483        7.5169424774        9.4844080180
  C        10.2090208113        7.3649147912        8.6641414921
  C         9.5259870663        8.6132462638        8.2473713367
  C        10.0494488586       10.0111883318        8.6619566928
  N         9.4094585764       10.5229946718        9.9465424769
  C         9.6455456719       11.9757492207       10.0931933462
  O        11.3235882153        9.1682003492       11.1712694042
  O        11.8998544103        6.5127589705       10.0049431862
  C         9.5831678260        6.1190818622        8.5277649465
  O        10.0164776345        5.0930432632        9.2429290930
  O         8.5641098893        8.5717844195        7.4883204089
  O        13.7664079650        8.4479158597       11.3634767131
  O        14.9265356205        8.2031292928        6.6935962114
  O        16.1328593464        8.6822301198       10.7254196603
  O        18.5606015302        9.1223983742       10.1413620685
  N         8.4361842501        5.9040400676        7.8342524703
  C         7.9705215338       10.1409328021       10.0145647751
  H        17.1044567274       10.4936571683        5.3883424632
  H        19.4000362226       10.4684152600        5.9114693231
  H         9.6761800913       10.6556772007        7.8084296508
  H        15.8395057023        7.8281309395        6.4897300693
  H        13.9607656247       11.0907807752        8.0532381761
  H        12.2042074092       10.2473130723        6.8119191157
  H        12.4498257840        8.5496723111        7.3675805358
  H        17.7134923785        8.9090116925       10.6277396669
  H        14.8579343439        8.5098449850       11.3768179778
  H         7.4706906018       10.7520846810       10.7775505648
  H         7.4037145007       10.2481479151        9.0973367689
  H         7.8833790131        9.0847460432       10.3860934349
  H        10.7253076254       12.1068404551       10.0232183508
  H         9.1409438179       12.5167662550        9.2892484924
  H         9.3647621345       12.2364407274       11.1147443829
  H         7.9738715455        5.0193034781        8.1366860553
  H         7.9820970005        6.5278711113        7.2257059735
  H        11.7734651200        8.6052611959       11.8115194619
  H        11.8674829628       10.9530386742        9.2064084741
  C        14.5878147666       10.4029198420        5.5994105234
  H        20.1767596899        9.5561995737        8.0745294637
  H        10.8287953914        5.3610585653        9.7344707309
  H        15.3485488659       10.3812270290        4.7540180476
  H        13.5569878249       10.0300135287        5.1928102809
  H        14.4656104809       11.4831235303        5.8478097243
  H         9.9564886547       10.0346530668       10.6745376401
      57
 i =      351, time =      175.500, E =      -287.9921084668
  C        17.3683730274       10.2718861572        6.4089699401
  C        16.3997637023        9.9362409943        7.3131281207
  C        16.7767227119        9.5355677379        8.6242571303
  C        18.1975708376        9.4772802741        8.9063592157
  C        19.1246263797        9.7258171779        7.9184478915
  C        18.7420257750       10.2191843437        6.6861435006
  C        15.7779716312        9.1389811548        9.5774589203
  C        14.3841794003        9.3618479789        9.2521980019
  C        13.9295537770        9.9609920647        7.9749900353
  C        14.9710110716        9.6396459411        6.8530494702
  C        13.4632616775        8.8737310489       10.1068419169
  C        11.9790887843        8.8791988649        9.8588686963
  C        11.5753455451        9.9509482124        8.8908812267
  C        12.4464288971        9.6333433475        7.6761880679
  C        11.3964349903        7.5189081012        9.4840649288
  C        10.2087254408        7.3618759420        8.6615338389
  C         9.5282995463        8.6127244583        8.2479184883
  C        10.0483154639       10.0124418211        8.6627519728
  N         9.4097538935       10.5218860490        9.9474899681
  C         9.6466985177       11.9755218931       10.0962756193
  O        11.3210831542        9.1667269716       11.1727811850
  O        11.9003029067        6.5118265337       10.0021764097
  C         9.5858425656        6.1174943511        8.5289873729
  O        10.0144187271        5.0935322040        9.2425376484
  O         8.5632193899        8.5692247330        7.4847400672
  O        13.7704080660        8.4454611129       11.3611687069
  O        14.9279572157        8.2016940328        6.6920772873
  O        16.1337962687        8.6827009996       10.7262637103
  O        18.5630424509        9.1250076453       10.1416281256
  N         8.4373138068        5.9016418285        7.8378880419
  C         7.9668289053       10.1477539954       10.0129964195
  H        17.1039848298       10.4975390492        5.3827576047
  H        19.4037527847       10.4675808027        5.9016167446
  H         9.6765464101       10.6560972661        7.7957170426
  H        15.8396738803        7.8277752832        6.4981432275
  H        13.9543838212       11.1010684113        8.0559249242
  H        12.1968941274       10.2300536195        6.8082700064
  H        12.4415569819        8.5574314633        7.3628242652
  H        17.6949983676        8.9045513268       10.6404507260
  H        14.8604977853        8.5100511046       11.3709869373
  H         7.4655156485       10.7640959100       10.7778477297
  H         7.4138400073       10.2354541235        9.0884613147
  H         7.8661323354        9.0889468423       10.3888311499
  H        10.7236170473       12.0847009371       10.0176720750
  H         9.1405973351       12.5235798962        9.2875618364
  H         9.3629737986       12.2389667490       11.1247741898
  H         7.9694921576        5.0243524032        8.1338324372
  H         7.9767106586        6.5341037906        7.2145568876
  H        11.7787013691        8.6203367607       11.8164176534
  H        11.8738182283       10.9553046339        9.2060118381
  C        14.5879204519       10.4047507301        5.5985281498
  H        20.1805145082        9.5623385672        8.0748569675
  H        10.8383375688        5.3599063290        9.7428601883
  H        15.3442110367       10.3794769066        4.7653509387
  H        13.5729128807       10.0408358021        5.2019959629
  H        14.4718848633       11.4813450273        5.8394554667
  H         9.9561895616       10.0324628172       10.6854509537
      57
 i =      352, time =      176.000, E =      -287.9939209405
  C        17.3668769622       10.2703798859        6.4083096556
  C        16.4016278310        9.9355758589        7.3134086132
  C        16.7761875421        9.5343341053        8.6220580257
  C        18.1953205353        9.4774207848        8.9057651536
  C        19.1251792150        9.7252545606        7.9167551194
  C        18.7463138933       10.2150357601        6.6834574496
  C        15.7742753630        9.1397349608        9.5777130099
  C        14.3838518151        9.3654934070        9.2498066948
  C        13.9291067443        9.9640156618        7.9734241781
  C        14.9716643263        9.6411711579        6.8516855009
  C        13.4605583518        8.8755223399       10.1092925206
  C        11.9780428567        8.8780968581        9.8610397512
  C        11.5759270242        9.9525514707        8.8921422900
  C        12.4460090639        9.6341558920        7.6750787783
  C        11.3976522802        7.5206174542        9.4836282707
  C        10.2086147315        7.3595786759        8.6587369392
  C         9.5306115343        8.6118821337        8.2486591604
  C        10.0472436805       10.0135612256        8.6633277955
  N         9.4099393563       10.5207066014        9.9482246251
  C         9.6478742035       11.9752963947       10.0994151406
  O        11.3185610123        9.1653630692       11.1740978569
  O        11.9009125085        6.5107779593        9.9995364646
  C         9.5885074272        6.1157782506        8.5300370642
  O        10.0120616507        5.0939080788        9.2422007984
  O         8.5621773984        8.5667204851        7.4810864098
  O        13.7744810918        8.4430226002       11.3587050263
  O        14.9294866651        8.2001387406        6.6904554682
  O        16.1346954312        8.6831465824       10.7271797503
  O        18.5655015254        9.1275786468       10.1419514379
  N         8.4385673091        5.8989082559        7.8417623787
  C         7.9629883215       10.1543730821       10.0118121527
  H        17.1031911142       10.5019199094        5.3772006312
  H        19.4099009416       10.4671701462        5.8902865595
  H         9.6786702520       10.6555669664        7.7856954740
  H        15.8368397643        7.8292875690        6.5070358351
  H        13.9485245347       11.1089363909        8.0588922411
  H        12.1883489500       10.2132188371        6.8037890509
  H        12.4322792498        8.5667157721        7.3586030072
  H        17.6780251411        8.9000985941       10.6527291697
  H        14.8612810653        8.5096530802       11.3651537430
  H         7.4609297224       10.7761902879       10.7777731096
  H         7.4245745528       10.2232146367        9.0781302050
  H         7.8495473888        9.0950852043       10.3903201681
  H        10.7224393074       12.0638019441       10.0121235072
  H         9.1401036192       12.5303934565        9.2868739871
  H         9.3606078594       12.2422780734       11.1339991186
  H         7.9656565195        5.0307550755        8.1295051975
  H         7.9713838671        6.5424580707        7.2029432934
  H        11.7851521679        8.6342785696       11.8231226434
  H        11.8809880699       10.9573673225        9.2065481072
  C        14.5878278776       10.4066114486        5.5973809024
  H        20.1847866824        9.5684602429        8.0764180306
  H        10.8495700744        5.3603058465        9.7514940726
  H        15.3379979264       10.3768864753        4.7782172600
  H        13.5923478137       10.0525590483        5.2119979551
  H        14.4781291194       11.4788799069        5.8310619755
  H         9.9558051393       10.0296887262       10.6975834185
      57
 i =      353, time =      176.500, E =      -287.9938592902
  C        17.3654825455       10.2689846202        6.4073580175
  C        16.4033212289        9.9348232149        7.3137883476
  C        16.7758042506        9.5331571801        8.6197379882
  C        18.1927015788        9.4774414914        8.9053964359
  C        19.1260569483        9.7248077002        7.9149172161
  C        18.7502912436       10.2107575387        6.6809067235
  C        15.7706486845        9.1407114972        9.5778546892
  C        14.3835504909        9.3690215665        9.2474309745
  C        13.9287620161        9.9674016887        7.9717993010
  C        14.9723256971        9.6426819764        6.8503558026
  C        13.4578561305        8.8772377826       10.1121563932
  C        11.9768075532        8.8771140287        9.8635143228
  C        11.5765263192        9.9542601246        8.8931898549
  C        12.4457991201        9.6348296744        7.6737792408
  C        11.3986913178        7.5220478158        9.4830842253
  C        10.2087178238        7.3580513918        8.6557644481
  C         9.5328758596        8.6107073096        8.2495456177
  C        10.0462369212       10.0145544685        8.6636686862
  N         9.4100090842       10.5194391613        9.9487919480
  C         9.6490304685       11.9750855392       10.1026243790
  O        11.3160063210        9.1641022754       11.1752259749
  O        11.9016853000        6.5096088612        9.9970167397
  C         9.5911405067        6.1139149974        8.5309090985
  O        10.0094802322        5.0941735281        9.2419691010
  O         8.5610205194        8.5642660881        7.4773752834
  O        13.7786361315        8.4405930886       11.3560802290
  O        14.9310916729        8.1984862681        6.6887341117
  O        16.1355584614        8.6835722061       10.7281650883
  O        18.5679028666        9.1301051462       10.1423648342
  N         8.4398890878        5.8959804782        7.8457651346
  C         7.9589824936       10.1607998074       10.0110234331
  H        17.1021556854       10.5066786181        5.3721053618
  H        19.4180073357       10.4669734375        5.8780587197
  H         9.6825832325       10.6539482394        7.7786952338
  H        15.8315902104        7.8324341998        6.5162928943
  H        13.9432229747       11.1141194176        8.0620457866
  H        12.1785131514       10.1971919109        6.7982168937
  H        12.4220989132        8.5770038691        7.3549430135
  H        17.6635981923        8.8959685674       10.6638128264
  H        14.8604349635        8.5086338019       11.3594034682
  H         7.4570019392       10.7882846163       10.7769574995
  H         7.4358151221       10.2115685486        9.0663310341
  H         7.8337152966        9.1033048984       10.3906067801
  H        10.7220509836       12.0443672189       10.0066520350
  H         9.1397184178       12.5369347305        9.2875465064
  H         9.3579149791       12.2462187932       11.1419321696
  H         7.9621563935        5.0379001784        8.1239862799
  H         7.9671261511        6.5516648016        7.1921670534
  H        11.7929016436        8.6471002488       11.8317099801
  H        11.8889096604       10.9590905275        9.2079896969
  C        14.5876001427       10.4085092297        5.5960531121
  H        20.1893205616        9.5745788367        8.0792103109
  H        10.8615733614        5.3620944120        9.7597408968
  H        15.3305358461       10.3733981367        4.7918933614
  H        13.6140336791       10.0647236311        5.2223067752
  H        14.4843204293       11.4761741723        5.8228064821
  H         9.9550644513       10.0265867649       10.7103722655
      57
 i =      354, time =      177.000, E =      -287.9919295121
  C        17.3642250667       10.2677089237        6.4060818134
  C        16.4048219091        9.9339888961        7.3142403684
  C        16.7755563881        9.5320252790        8.6173354456
  C        18.1897517687        9.4773375974        8.9052623512
  C        19.1272740417        9.7244709312        7.9129526948
  C        18.7539691788       10.2063772490        6.6784244696
  C        15.7671317706        9.1419157184        9.5778650843
  C        14.3832322711        9.3724095182        9.2451188052
  C        13.9285145899        9.9711504647        7.9701074380
  C        14.9729950690        9.6441777385        6.8490722779
  C        13.4551975627        8.8788919364       10.1153842264
  C        11.9753837629        8.8762664732        9.8662849562
  C        11.5771473159        9.9560739055        8.8940237608
  C        12.4457900013        9.6353893333        7.6723178943
  C        11.3995332469        7.5231743319        9.4824221373
  C        10.2090612691        7.3573212027        8.6526408062
  C         9.5350382226        8.6091958379        8.2505265159
  C        10.0453078048       10.0154172339        8.6637705138
  N         9.4099575288       10.5180714161        9.9492378122
  C         9.6501329761       11.9748999778       10.1059019014
  O        11.3134232363        9.1629305910       11.1761842457
  O        11.9026194656        6.5083177211        9.9946202169
  C         9.5937107018        6.1118940606        8.5315964581
  O        10.0067538627        5.0943296238        9.2418906992
  O         8.5597887860        8.5618657177        7.4736351859
  O        13.7828648852        8.4381732945       11.3533007395
  O        14.9327159074        8.1967732659        6.6869254365
  O        16.1363833040        8.6839824807       10.7292108851
  O        18.5701824609        9.1325770919       10.1428875985
  N         8.4412340278        5.8930078113        7.8497801347
  C         7.9548084099       10.1670308226       10.0106232240
  H        17.1009526526       10.5116860932        5.3678708995
  H        19.4274691649       10.4667448581        5.8656735165
  H         9.6882389643       10.6512082774        7.7749251643
  H        15.8248191553        7.8368468927        6.5257195546
  H        13.9385337714       11.1164882200        8.0652878613
  H        12.1674027121       10.1823382300        6.7914197636
  H        12.4111643273        8.5876349800        7.3518519089
  H        17.6524662213        8.8924101158       10.6731000831
  H        14.8581710460        8.5069844753       11.3538483427
  H         7.4537786319       10.8002872189       10.7750891841
  H         7.4474762891       10.2006859150        9.0532276612
  H         7.8187598808        9.1135752626       10.3897879088
  H        10.7226370647       12.0266757926       10.0013621678
  H         9.1396561958       12.5429488461        9.2898616425
  H         9.3551348002       12.2506274727       11.1481462067
  H         7.9587195954        5.0450292351        8.1176095678
  H         7.9648231482        6.5605955800        7.1834138044
  H        11.8018301529        8.6589673721       11.8419692056
  H        11.8974588350       10.9603265920        9.2102941477
  C        14.5873198059       10.4104518183        5.5946551795
  H        20.1938327234        9.5806891703        8.0832063241
  H        10.8734800453        5.3651378060        9.7669929290
  H        15.3226150904       10.3689594131        4.8054768000
  H        13.6362753858       10.0767050399        5.2322573149
  H        14.4904194980       11.4737123296        5.8148935538
  H         9.9537124941       10.0234260618       10.7231871372
      57
 i =      355, time =      177.500, E =      -287.9885974460
  C        17.3631376677       10.2665605760        6.4044599234
  C        16.4061103461        9.9330818140        7.3147332282
  C        16.7754265633        9.5309284351        8.6148930486
  C        18.1865205252        9.4771071241        8.9053648738
  C        19.1288355222        9.7242375539        7.9108903288
  C        18.7573604881       10.2019311519        6.6759443243
  C        15.7637700512        9.1433469517        9.5777323368
  C        14.3828549625        9.3756297651        9.2429204116
  C        13.9283589893        9.9752407969        7.9683430607
  C        14.9736699077        9.6456552970        6.8478482344
  C        13.4526274764        8.8804980587       10.1189166762
  C        11.9737758843        8.8755695278        9.8693375778
  C        11.5777943477        9.9579874974        8.8946453484
  C        12.4459674509        9.6358736850        7.6707169548
  C        11.4001615249        7.5239752612        9.4816346511
  C        10.2096660184        7.3574022672        8.6493970495
  C         9.5370442984        8.6073513792        8.2515474285
  C        10.0444752577       10.0161363384        8.6636428716
  N         9.4097791101       10.5165960779        9.9496074881
  C         9.6511608631       11.9747463359       10.1092379949
  O        11.3108293529        9.1618261325       11.1770051821
  O        11.9037095509        6.5069049265        9.9923529287
  C         9.5961830362        6.1097127152        8.5320933696
  O        10.0039597892        5.0943768133        9.2420062392
  O         8.5585233961        8.5595268912        7.4698994680
  O        13.7871478905        8.4357671945       11.3503804801
  O        14.9342844645        8.1950455527        6.6850467019
  O        16.1371657339        8.6843824645       10.7303033781
  O        18.5722900088        9.1349851414       10.1435280018
  N         8.4425728625        5.8901318623        7.8537019994
  C         7.9504714532       10.1730630654       10.0105810340
  H        17.0996437864       10.5168199937        5.3648190192
  H        19.4376307551       10.4662292197        5.8539226345
  H         9.6955099028       10.6474237306        7.7744297193
  H        15.8176910638        7.8420386837        6.5350759833
  H        13.9345133001       11.1160838548        8.0685249900
  H        12.1551092035       10.1689472926        6.7834156861
  H        12.3996460589        8.5978641172        7.3493121509
  H        17.6451249823        8.8896091389       10.6801526560
  H        14.8547721373        8.5047088735       11.3486076931
  H         7.4512650970       10.8121323244       10.7719324605
  H         7.4595010790       10.1907429283        9.0391391364
  H         7.8047932697        9.1256944436       10.3880195890
  H        10.7242653505       12.0110026111        9.9963726081
  H         9.1400773632       12.5482261197        9.2939964530
  H         9.3524826500       12.2553478022       11.1523258585
  H         7.9550338036        5.0513198732        8.1107288393
  H         7.9651557513        6.5683510488        7.1776312919
  H        11.8116393595        8.6701844595       11.8534385823
  H        11.9064857670       10.9609365582        9.2134040602
  C        14.5870882316       10.4124527566        5.5933163540
  H        20.1980425945        9.5867766920        8.0883520894
  H        10.8845557524        5.3693268364        9.7727339475
  H        15.3151346798       10.3635221645        4.8179616203
  H        13.6570327883       10.0877609281        5.2410739276
  H        14.4963873268       11.4719741039        5.8075241443
  H         9.9515381702       10.0204583870       10.7354004091
      57
 i =      356, time =      178.000, E =      -287.9849399862
  C        17.3622492178       10.2655439989        6.4024849464
  C        16.4071726176        9.9321129715        7.3152321011
  C        16.7753964480        9.5298573127        8.6124536617
  C        18.1830647036        9.4767514286        8.9056970463
  C        19.1307358171        9.7240995061        7.9087659710
  C        18.7604797519       10.1974564542        6.6734045930
  C        15.7606082101        9.1449992356        9.5774533310
  C        14.3823782600        9.3786557647        9.2408837375
  C        13.9282888177        9.9796333680        7.9665016815
  C        14.9743461066        9.6471107820        6.8466963922
  C        13.4501881267        8.8820698582       10.1226884136
  C        11.9719908070        8.8750358804        9.8726541504
  C        11.5784726000        9.9599917116        8.8950590573
  C        12.4463110602        9.6363324651        7.6689886803
  C        11.4005648543        7.5244349069        9.4807181692
  C        10.2105469082        7.3582915801        8.6460656741
  C         9.5388433498        8.6051853964        8.2525538347
  C        10.0437624827       10.0166913338        8.6633103565
  N         9.4094678043       10.5150108251        9.9499436355
  C         9.6521096766       11.9746253514       10.1126181700
  O        11.3082497991        9.1607618799       11.1777321444
  O        11.9049470647        6.5053721241        9.9902201505
  C         9.5985240818        6.1073742054        8.5323962813
  O        10.0011675058        5.0943157754        9.2423476076
  O         8.5572645451        8.5572568362        7.4662017165
  O        13.7914578955        8.4333794301       11.3473383584
  O        14.9357122539        8.1933532805        6.6831166901
  O        16.1379001247        8.6847782439       10.7314248695
  O        18.5741891771        9.1373224551       10.1442862022
  N         8.4438907739        5.8874730867        7.8574461248
  C         7.9459829424       10.1789006903       10.0108431062
  H        17.0982728508       10.5219774573        5.3631630904
  H        19.4478585095       10.4651885703        5.8435493084
  H         9.7041924623       10.6427806130        7.7770692479
  H        15.8115335533        7.8474526607        6.5441154860
  H        13.9312099219       11.1131317901        8.0716748074
  H        12.1417965422       10.1572008066        6.7743821708
  H        12.3877211217        8.6069358162        7.3472861096
  H        17.6418509818        8.8876931200       10.6846890994
  H        14.8506042920        8.5018256899       11.3437913630
  H         7.4494173122       10.8238009266       10.7673388531
  H         7.4718575173       10.1819078050        9.0245045101
  H         7.7918913528        9.1393026911       10.3855152915
  H        10.7268785674       11.9975861341        9.9918088968
  H         9.1410790982       12.5526210300        9.3000095929
  H         9.3501374241       12.2602397755       11.1542983299
  H         7.9507968127        5.0559987788        8.1036758531
  H         7.9685698606        6.5742981544        7.1754753375
  H        11.8219053238        8.6811428523       11.8654828093
  H        11.9158289245       10.9608049156        9.2172508767
  C        14.5870171006       10.4145321584        5.5921708048
  H        20.2017018473        9.5928228153        8.0945717871
  H        10.8942337230        5.3745691827        9.7765721636
  H        15.3090071581       10.3570425550        4.8283460994
  H        13.6741216074       10.0971136007        5.2479513384
  H        14.5021953607       11.4713850677        5.8008711791
  H         9.9483873120       10.0178985631       10.7464400397
      57
 i =      357, time =      178.500, E =      -287.9823513417
  C        17.3615819115       10.2646566496        6.4001573406
  C        16.4080040270        9.9310918804        7.3157014566
  C        16.7754473634        9.5288000398        8.6100511939
  C        18.1794354773        9.4762738512        8.9062446210
  C        19.1329644167        9.7240475143        7.9066137591
  C        18.7633494877       10.1929744758        6.6707453170
  C        15.7576783047        9.1468672072        9.5770322099
  C        14.3817636841        9.3814726324        9.2390462906
  C        13.9282968271        9.9842860744        7.9645740333
  C        14.9750203333        9.6485445355        6.8456250745
  C        13.4479105556        8.8836257341       10.1266432513
  C        11.9700316968        8.8746738411        9.8762240867
  C        11.5791897884        9.9620797622        8.8952734642
  C        12.4467957719        9.6368211870        7.6671291633
  C        11.4007389123        7.5245448454        9.4796701500
  C        10.2117150300        7.3599720285        8.6426700960
  C         9.5403953186        8.6027096515        8.2534949764
  C        10.0431941065       10.0170564718        8.6628107968
  N         9.4090158839       10.5133138343        9.9502852240
  C         9.6529938324       11.9745309585       10.1160344201
  O        11.3057048323        9.1597070638       11.1784155758
  O        11.9063247530        6.5037176584        9.9882191069
  C         9.6007090994        6.1048811384        8.5325051140
  O         9.9984296315        5.0941473636        9.2429384561
  O         8.5560465050        8.5550548689        7.4625631626
  O        13.7957734192        8.4310080136       11.3441885603
  O        14.9369191960        8.1917404806        6.6811473739
  O        16.1385814618        8.6851779405       10.7325578378
  O        18.5758602455        9.1395901405       10.1451593737
  N         8.4451870144        5.8851142105        7.8609632820
  C         7.9413468936       10.1845723317       10.0113377096
  H        17.0968591692       10.5270969065        5.3629935197
  H        19.4576211517       10.4634175576        5.8351547699
  H         9.7140424147       10.6375555111        7.7825324259
  H        15.8076497041        7.8525524570        6.5526476938
  H        13.9286518868       11.1080249160        8.0746791488
  H        12.1276529890       10.1471404893        6.7646113032
  H        12.3755310723        8.6141841402        7.3457242205
  H        17.6427674103        8.8867394239       10.6865698563
  H        14.8460872462        8.4983581728       11.3394793243
  H         7.4481384875       10.8353609449       10.7612339128
  H         7.4845585466       10.1743127289        9.0097957718
  H         7.7800511421        9.1539447736       10.3825291264
  H        10.7303155558       11.9865844975        9.9877867013
  H         9.1426958655       12.5560700632        9.3078596850
  H         9.3482281837       12.2652005325       11.1540457413
  H         7.9457669916        5.0584674828        8.0967009813
  H         7.9752957334        6.5780801653        7.1773070420
  H        11.8321758886        8.6922803710       11.8774256337
  H        11.9253511378       10.9598487110        9.2217719857
  C        14.5872115852       10.4167178290        5.5913357713
  H        20.2046233698        9.5988235878        8.1017929199
  H        10.9021412890        5.3807939135        9.7782544823
  H        15.3050245667       10.3494650369        4.8357810989
  H        13.6855752829       10.1040897130        5.2521867226
  H        14.5078447887       11.4722736623        5.7950461692
  H         9.9441579337       10.0159057200       10.7558537025
      57
 i =      358, time =      179.000, E =      -287.9821371835
  C        17.3611599364       10.2639001504        6.3975138494
  C        16.4085984547        9.9300387531        7.3161004030
  C        16.7755604757        9.5277556781        8.6077395396
  C        18.1757208754        9.4756854051        8.9069795790
  C        19.1354786213        9.7240723273        7.9044911734
  C        18.7659616767       10.1885446921        6.6679449008
  C        15.7550355033        9.1489236146        9.5764851366
  C        14.3809832130        9.3840423554        9.2374572891
  C        13.9283752513        9.9890977607        7.9625702036
  C        14.9756819580        9.6499431501        6.8446516235
  C        13.4458424137        8.8851689521       10.1306871476
  C        11.9679220387        8.8744919271        9.8800004628
  C        11.5799469821        9.9642212748        8.8952978957
  C        12.4473867877        9.6373871748        7.6651418064
  C        11.4006841646        7.5243016785        9.4785020571
  C        10.2131640079        7.3623933078        8.6392650242
  C         9.5416514990        8.5999662847        8.2543135654
  C        10.0428028475       10.0171961185        8.6622005294
  N         9.4084192570       10.5115249511        9.9506616216
  C         9.6538335158       11.9744510830       10.1194432459
  O        11.3032374915        9.1586442804       11.1790987151
  O        11.9078198038        6.5019572185        9.9863639068
  C         9.6026964046        6.1022662406        8.5324208919
  O         9.9958154677        5.0938750868        9.2437883541
  O         8.5549118257        8.5529398182        7.4590380804
  O        13.8000249068        8.4286738190       11.3409796389
  O        14.9378293578        8.1902590414        6.6791661546
  O        16.1391968549        8.6855866730       10.7336712190
  O        18.5772779382        9.1417716399       10.1461334823
  N         8.4464531534        5.8831232032        7.8641965671
  C         7.9366185634       10.1900585072       10.0119748897
  H        17.0954142030       10.5320983454        5.3642779287
  H        19.4663990313       10.4607769184        5.8292673558
  H         9.7246624649       10.6321746668        7.7902797855
  H        15.8071387567        7.8568529816        6.5604663141
  H        13.9268796120       11.1013729264        8.0774693209
  H        12.1130537033       10.1388121719        6.7545980351
  H        12.3633343267        8.6190162123        7.3446039305
  H        17.6478620674        8.8867915287       10.6857609116
  H        14.8417412301        8.4943761035       11.3357696428
  H         7.4473006844       10.8468225250       10.7536878178
  H         7.4974862063       10.1681479158        8.9956542528
  H         7.7693397574        9.1689170786       10.3793809674
  H        10.7342963115       11.9782167672        9.9844589536
  H         9.1448798412       12.5585490319        9.3173135959
  H         9.3468545398       12.2701071461       11.1517054854
  H         7.9398858143        5.0583665247        8.0900328897
  H         7.9852827971        6.5795562742        7.1831859776
  H        11.8419056753        8.7038820012       11.8884936708
  H        11.9348268472       10.9580353368        9.2268597390
  C        14.5877451335       10.4190091007        5.5909004622
  H        20.2066569227        9.6047146981        8.1098632793
  H        10.9079854735        5.3878652932        9.7776360286
  H        15.3037844983       10.3408258924        4.8395955719
  H        13.6898970816       10.1081671437        5.2532634276
  H        14.5132951798       11.4748290862        5.7901648695
  H         9.9388505553       10.0146036510       10.7632075210
      57
 i =      359, time =      179.500, E =      -287.9846988496
  C        17.3609956423       10.2632603004        6.3945694088
  C        16.4089661537        9.9289597863        7.3163943741
  C        16.7757191188        9.5267096210        8.6055352451
  C        18.1719577722        9.4749922472        8.9078757825
  C        19.1382587681        9.7241644913        7.9024261572
  C        18.7683426360       10.1841579954        6.6649584173
  C        15.7526896552        9.1511650525        9.5758292870
  C        14.3800043089        9.3863692984        9.2361349277
  C        13.9285166602        9.9940215028        7.9604736711
  C        14.9763291351        9.6513132855        6.8437775931
  C        13.4439947444        8.8867236789       10.1347842474
  C        11.9656580677        8.8744915969        9.8839865965
  C        11.5807554271        9.9664121720        8.8951459079
  C        12.4480528405        9.6380740839        7.6629947241
  C        11.4004086595        7.5237072490        9.4772139941
  C        10.2148998280        7.3655182044        8.6358563460
  C         9.5425898346        8.5969672193        8.2549674589
  C        10.0426161276       10.0170729111        8.6615401833
  N         9.4076661204       10.5096448628        9.9510998549
  C         9.6546721437       11.9743655994       10.1228471085
  O        11.3008511181        9.1575469180       11.1798290739
  O        11.9094275976        6.5000841819        9.9846389460
  C         9.6044776302        6.0995317872        8.5321476495
  O         9.9933481951        5.0935006228        9.2449090114
  O         8.5538824748        8.5508985705        7.4556278762
  O        13.8041974334        8.4263643759       11.3377190853
  O        14.9384118335        8.1889257261        6.6771676980
  O        16.1397411452        8.6860157871       10.7347477896
  O        18.5784484847        9.1438851771       10.1472034120
  N         8.4476993833        5.8814958322        7.8671628320
  C         7.9317945275       10.1954221375       10.0126656639
  H        17.0939085821       10.5370054812        5.3668713127
  H        19.4739256550       10.4571524450        5.8261419904
  H         9.7357526072       10.6270764860        7.7997077960
  H        15.8105992181        7.8601227702        6.5675692132
  H        13.9258898180       11.0938491114        8.0800376553
  H        12.0982050590       10.1320641320        6.7447597498
  H        12.3512212333        8.6211316126        7.3439115182
  H        17.6570540626        8.8878455136       10.6823534233
  H        14.8380619285        8.4899091272       11.3326750604
  H         7.4467257638       10.8584047798       10.7447525124
  H         7.5106800551       10.1634871391        8.9824972244
  H         7.7596240767        9.1836590785       10.3763683195
  H        10.7385406176       11.9725190531        9.9819199449
  H         9.1475465152       12.5601456705        9.3281526431
  H         9.3460437272       12.2749359357       11.1475422681
  H         7.9331937858        5.0556760999        8.0837036170
  H         7.9983939461        6.5788678594        7.1929497395
  H        11.8507445850        8.7163075358       11.8981647714
  H        11.9441715336       10.9553575855        9.2324753138
  C        14.5886458776       10.4214200696        5.5908906174
  H        20.2077590112        9.6105131197        8.1187320737
  H        10.9117019946        5.3957240352        9.7746904583
  H        15.3055103397       10.3310823022        4.8395455315
  H        13.6866311992       10.1092373100        5.2510505844
  H        14.5185943304       11.4791143872        5.7862120713
  H         9.9324555646       10.0140375928       10.7683040449
      57
 i =      360, time =      180.000, E =      -287.9893088869
  C        17.3611011151       10.2627210705        6.3913494838
  C        16.4091198828        9.9278620293        7.3165483518
  C        16.7759083400        9.5256494301        8.6034538588
  C        18.1681850563        9.4742021996        8.9089019358
  C        19.1412765988        9.7243156076        7.9004485608
  C        18.7705084150       10.1798036744        6.6617571274
  C        15.7506499993        9.1535855577        9.5750870718
  C        14.3787987573        9.3884570225        9.2350949339
  C        13.9287142613        9.9989976717        7.9582698491
  C        14.9769588321        9.6526600389        6.8430052252
  C        13.4423773657        8.8883113346       10.1388995263
  C        11.9632374232        8.8746734595        9.8881831533
  C        11.5816258044        9.9686436501        8.8948310969
  C        12.4487600080        9.6389100397        7.6606503894
  C        11.3999241241        7.5227648745        9.4758095904
  C        10.2169253549        7.3693014021        8.6324509468
  C         9.5431895349        8.5937296854        8.2554156813
  C        10.0426646543       10.0166421618        8.6608995550
  N         9.4067430409       10.5076800299        9.9516192549
  C         9.6555600250       11.9742483198       10.1262438572
  O        11.2985461138        9.1563958890       11.1806458174
  O        11.9111416097        6.4980940397        9.9830294595
  C         9.6060449490        6.0966861445        8.5316891012
  O         9.9910470021        5.0930262512        9.2463082405
  O         8.5529786217        8.5489196049        7.4523361022
  O        13.8082678905        8.4240686265       11.3344191273
  O        14.9386700692        8.1877441151        6.6751430875
  O        16.1402066166        8.6864768507       10.7357676486
  O        18.5793841663        9.1459465396       10.1483604318
  N         8.4489346635        5.8801923716        7.8698981631
  C         7.9268809857       10.2007204239       10.0133201212
  H        17.0922946820       10.5418683207        5.3705340591
  H        19.4800400554       10.4524782644        5.8258962540
  H         9.7469760744       10.6227755979        7.8101010375
  H        15.8180626227        7.8623509071        6.5740294827
  H        13.9256778740       11.0862356644        8.0823911732
  H        12.0833410695       10.1267284963        6.7355420970
  H        12.3393038257        8.6204387623        7.3436786580
  H        17.6701875464        8.8898645299       10.6765307955
  H        14.8355564077        8.4849940614       11.3301890256
  H         7.4462140383       10.8703551613       10.7345344639
  H         7.5241405240       10.1604053454        8.9707078129
  H         7.7507577559        9.1975771736       10.3737963846
  H        10.7427509580       11.9695211724        9.9802647708
  H         9.1505573150       12.5609993342        9.3400713251
  H         9.3457829904       12.2796878210       11.1419343810
  H         7.9259060471        5.0506646667        8.0776630888
  H         8.0143248034        6.5763776635        7.2062029388
  H        11.8584119062        8.7298119355       11.9060252261
  H        11.9533007235       10.9518453814        9.2385851983
  C        14.5898888896       10.4239431040        5.5912756787
  H        20.2079454987        9.6162274887        8.1283481267
  H        10.9133083247        5.4042905596        9.7694624364
  H        15.3100789709       10.3202368349        4.8357252989
  H        13.6762802365       10.1075266424        5.2457665876
  H        14.5237903700       11.4850569417        5.7831346687
  H         9.9250087959       10.0142060992       10.7710371848
      57
 i =      361, time =      180.500, E =      -287.9943749445
  C        17.3614874035       10.2622654648        6.3878960230
  C        16.4090750579        9.9267554442        7.3165272846
  C        16.7761142093        9.5245668390        8.6015137099
  C        18.1644510795        9.4733263885        8.9100199059
  C        19.1444889267        9.7245178908        7.8985929104
  C        18.7724611866       10.1754776611        6.6583355278
  C        15.7489276611        9.1561718066        9.5742867538
  C        14.3773459446        9.3903050553        9.2343518911
  C        13.9289613533       10.0039468305        7.9559509850
  C        14.9775656592        9.6539845567        6.8423384739
  C        13.4410015855        8.8899473316       10.1429904558
  C        11.9606643837        8.8750365048        9.8925793482
  C        11.5825661578        9.9708977287        8.8943682618
  C        12.4494706914        9.6399034544        7.6580737223
  C        11.3992476799        7.5214820817        9.4742993897
  C        10.2192356539        7.3736802932        8.6290641968
  C         9.5434309768        8.5902835124        8.2556170675
  C        10.0429802115       10.0158558109        8.6603556314
  N         9.4056372624       10.5056469829        9.9522299754
  C         9.6565497026       11.9740679221       10.1296206440
  O        11.2963240494        9.1551819621       11.1815768584
  O        11.9129497715        6.4959887481        9.9815239737
  C         9.6073878273        6.0937491156        8.5310508482
  O         9.9889326001        5.0924561269        9.2479866757
  O         8.5522200882        8.5469967267        7.4491744918
  O        13.8122004867        8.4217800728       11.3311019755
  O        14.9386429138        8.1867071053        6.6730848822
  O        16.1405824006        8.6869804898       10.7367069364
  O        18.5801042610        9.1479669408       10.1495887724
  N         8.4501661056        5.8791413580        7.8724527768
  C         7.9219025982       10.2059920033       10.0138505048
  H        17.0905125279       10.5467519716        5.3749333399
  H        19.4846798643       10.4467490070        5.8285032098
  H         9.7579508343       10.6198443801        7.8206465865
  H        15.8289582076        7.8637379048        6.5799667930
  H        13.9262361681       11.0794023058        8.0845451815
  H        12.0687417836       10.1226455376        6.7274005123
  H        12.3277448220        8.6170723821        7.3439831414
  H        17.6869552936        8.8927605204       10.6686071790
  H        14.8347172853        8.4796848592       11.3282866851
  H         7.4455534258       10.8829139108       10.7232046405
  H         7.5377963373       10.1589764793        8.9606322678
  H         7.7426027797        9.2100675036       10.3719657891
  H        10.7466304202       11.9692423693        9.9795858637
  H         9.1537187387       12.5612952959        9.3526610827
  H         9.3460213454       12.2843773239       11.1353779318
  H         7.9184021303        5.0438579579        8.0718108478
  H         8.0325597615        6.5727002365        7.2222673719
  H        11.8646997721        8.7445153846       11.9117772167
  H        11.9621132965       10.9475746619        9.2451474717
  C        14.5914028643       10.4265458742        5.5919721992
  H        20.2072908879        9.6218482764        8.1386392887
  H        10.9128915699        5.4134406525        9.7620757509
  H        15.3170215794       10.3083748856        4.8285682709
  H        13.6602114691       10.1035599268        5.2379500596
  H        14.5289198402       11.4924391353        5.7808493099
  H         9.9166083210       10.0150566581       10.7713987701
      57
 i =      362, time =      181.000, E =      -287.9981866030
  C        17.3621583031       10.2618783671        6.3842932568
  C        16.4088519371        9.9256608886        7.3162988465
  C        16.7763220766        9.5234659622        8.5997483488
  C        18.1608402845        9.4723863542        8.9111765121
  C        19.1478128496        9.7247621203        7.8969096728
  C        18.7741773518       10.1712138742        6.6547390924
  C        15.7475441791        9.1588826999        9.5734676571
  C        14.3756465174        9.3918982306        9.2339212205
  C        13.9292488587       10.0087391690        7.9535349210
  C        14.9781376653        9.6552746719        6.8417862124
  C        13.4398874085        8.8916282215       10.1469781763
  C        11.9579708912        8.8755734022        9.8971180113
  C        11.5835740720        9.9731307243        8.8937785256
  C        12.4501394393        9.6410344738        7.6552571145
  C        11.3984091129        7.5198836532        9.4727131081
  C        10.2217982001        7.3785369468        8.6257442988
  C         9.5432980673        8.5866986744        8.2555319259
  C        10.0435878585       10.0146765384        8.6599893560
  N         9.4043469283       10.5035880379        9.9529270323
  C         9.6576840747       11.9737915071       10.1329301800
  O        11.2942021995        9.1539150982       11.1826298801
  O        11.9148201161        6.4937936466        9.9801241557
  C         9.6084860423        6.0907732217        8.5302475067
  O         9.9870410681        5.0918017080        9.2499228073
  O         8.5516299850        8.5451426108        7.4461843610
  O        13.8159245026        8.4195126636       11.3278222217
  O        14.9384000534        8.1858067379        6.6710045246
  O        16.1408532537        8.6875319586       10.7375327921
  O        18.5806357146        9.1499415399       10.1508537114
  N         8.4513932588        5.8782497264        7.8748724244
  C         7.9169376935       10.2112151528       10.0141738734
  H        17.0885091350       10.5516959853        5.3796235080
  H        19.4878666750       10.4400740072        5.8337398713
  H         9.7681976666       10.6188707234        7.8304244247
  H        15.8421210557        7.8646363712        6.5854774871
  H        13.9275419245       11.0742816442        8.0865040524
  H        12.0548243726       10.1196943858        6.7208151288
  H        12.3168394728        8.6114278511        7.3449326934
  H        17.7066714718        8.8963446629       10.6591394840
  H        14.8359654767        8.4740939482       11.3269310297
  H         7.4445389435       10.8961964300       10.7110749537
  H         7.5513996760       10.1592609344        8.9526166932
  H         7.7350925352        9.2205029676       10.3711554114
  H        10.7498835532       11.9716598778        9.9799618126
  H         9.1567686876       12.5612569727        9.3653292253
  H         9.3466675418       12.2889947705       11.1285225109
  H         7.9112282726        5.0360216467        8.0660648356
  H         8.0522132744        6.5687578314        7.2400320727
  H        11.8694563696        8.7602843494       11.9152350134
  H        11.9704317896       10.9427042971        9.2520578572
  C        14.5930774659       10.4291590040        5.5928512039
  H        20.2059359223        9.6273089843        8.1494299554
  H        10.9106234190        5.4229304439        9.7528042046
  H        15.3255247083       10.2957671928        4.8188638500
  H        13.6405073674       10.0980993399        5.2284276958
  H        14.5339688508       11.5008468140        5.7792576929
  H         9.9074871578       10.0164688152       10.7695102646
      57
 i =      363, time =      181.500, E =      -287.9997513600
  C        17.3631168122       10.2615388259        6.3805984395
  C        16.4084742359        9.9245886449        7.3158344732
  C        16.7765204507        9.5223427899        8.5981691997
  C        18.1574010257        9.4713969126        8.9123267132
  C        19.1511888311        9.7250415158        7.8954285041
  C        18.7756450888       10.1670020806        6.6509991152
  C        15.7464979109        9.1616992875        9.5726627518
  C        14.3736957861        9.3932422548        9.2338044639
  C        13.9295700145       10.0132972445        7.9510219291
  C        14.9786680178        9.6565301697        6.8413489591
  C        13.4390369725        8.8933622441       10.1508266751
  C        11.9551675812        8.8762771772        9.9017791215
  C        11.5846541993        9.9753169205        8.8930804064
  C        12.4507284536        9.6422768655        7.6521756723
  C        11.3974371783        7.5179875876        9.4710706354
  C        10.2245973791        7.3837828803        8.6225062003
  C         9.5427830601        8.5830189835        8.2551281876
  C        10.0445082929       10.0130698224        8.6598657324
  N         9.4028604400       10.5015322993        9.9537014625
  C         9.6590104958       11.9733842214       10.1361562319
  O        11.2921710079        9.1526009010       11.1838092175
  O        11.9167356551        6.4915172969        9.9788161534
  C         9.6093367338        6.0877860187        8.5292899175
  O         9.9853827079        5.0910711584        9.2521058143
  O         8.5512197714        8.5433523395        7.4433758558
  O        13.8194147151        8.4172572829       11.3246020579
  O        14.9380275406        8.1850201119        6.6688953092
  O        16.1410076318        8.6881402186       10.7382227044
  O        18.5810308173        9.1518896467       10.1521209121
  N         8.4526338691        5.8773924899        7.8772419244
  C         7.9120205219       10.2164044901       10.0142285385
  H        17.0862126198       10.5567982646        5.3841655829
  H        19.4897966432       10.4325677500        5.8412388655
  H         9.7773877572       10.6203251409        7.8387139085
  H        15.8562198134        7.8654878113        6.5907128330
  H        13.9295680499       11.0716378236        8.0882925942
  H        12.0418473054       10.1177275440        6.7161031759
  H        12.3067890060        8.6040478468        7.3466527002
  H        17.7285215954        8.9003614664       10.6488067030
  H        14.8395827729        8.4682894958       11.3260368004
  H         7.4429788632       10.9104043364       10.6983577523
  H         7.5647876231       10.1612720280        8.9467966606
  H         7.7280913672        9.2285443412       10.3715598882
  H        10.7523150108       11.9766991587        9.9814376927
  H         9.1594565249       12.5611303344        9.3775722817
  H         9.3476043260       12.2935873427       11.1220030720
  H         7.9048830944        5.0279238136        8.0602790558
  H         8.0724106256        6.5656827903        7.2583043909
  H        11.8727170729        8.7770173022       11.9164464118
  H        11.9781727537       10.9373890989        9.2592733478
  C        14.5948149709       10.4317348819        5.5937728165
  H        20.2040629658        9.6325948041        8.1606375212
  H        10.9067455408        5.4325737624        9.7419243729
  H        15.3346849402       10.2826363076        4.8075077839
  H        13.6192648756       10.0919319836        5.2180249936
  H        14.5389687069       11.5098432549        5.7782138070
  H         9.8978546836       10.0182673718       10.7656376881
      57
 i =      364, time =      182.000, E =      -287.9989226051
  C        17.3643649208       10.2612248294        6.3768589535
  C        16.4079669419        9.9235455053        7.3151079463
  C        16.7766993844        9.5211920064        8.5967801664
  C        18.1541709684        9.4703706402        8.9134285361
  C        19.1545627942        9.7253508308        7.8941716173
  C        18.7768493923       10.1628170933        6.6471524999
  C        15.7457785811        9.1646101475        9.5719013185
  C        14.3714908245        9.3943488160        9.2339977514
  C        13.9299192001       10.0175701617        7.9484097836
  C        14.9791507047        9.6577538557        6.8410241680
  C        13.4384463570        8.8951588953       10.1545153530
  C        11.9522595249        8.8771408323        9.9065524017
  C        11.5858127063        9.9774342842        8.8922914070
  C        12.4512041771        9.6435974917        7.6488046310
  C        11.3963619204        7.5158095581        9.4693907992
  C        10.2276221204        7.3893373813        8.6193552545
  C         9.5418820669        8.5792821894        8.2543769241
  C        10.0457560613       10.0110113286        8.6600301780
  N         9.4011617081       10.4995083659        9.9545372605
  C         9.6605717755       11.9728127983       10.1392920906
  O        11.2902091446        9.1512473034       11.1851110027
  O        11.9186833946        6.4891641959        9.9775817295
  C         9.6099421416        6.0848078993        8.5281884262
  O         9.9839589552        5.0902717461        9.2545271295
  O         8.5509956855        8.5416167472        7.4407499209
  O        13.8226668578        8.4149974487       11.3214528276
  O        14.9376119553        8.1843229225        6.6667469823
  O        16.1410350110        8.6888148040       10.7387583356
  O        18.5813641890        9.1538415026       10.1533474355
  N         8.4539149027        5.8764338166        7.8796586803
  C         7.9071711179       10.2215741316       10.0139728145
  H        17.0835508512       10.5621725721        5.3881404017
  H        19.4907919110       10.4243741703        5.8505076217
  H         9.7852965654       10.6245248555        7.8450187722
  H        15.8699256666        7.8667269573        6.5958116507
  H        13.9322883797       11.0720326257        8.0899273854
  H        12.0300003780       10.1166179658        6.7134714596
  H        12.2977760631        8.5955583921        7.3492721496
  H        17.7514198636        8.9044563325       10.6384725635
  H        14.8457042760        8.4623259194       11.3254910724
  H         7.4407115361       10.9257254795       10.6852062763
  H         7.5777953914       10.1650012691        8.9431759518
  H         7.7214672721        9.2340879161       10.3732937469
  H        10.7538121524       11.9842650281        9.9840375412
  H         9.1615433418       12.5611532380        9.3889319205
  H         9.3487042574       12.2982157160       11.1164306063
  H         7.8998105397        5.0202764756        8.0543048600
  H         8.0922562423        6.5647585601        7.2758152945
  H        11.8746531267        8.7945716026       11.9156341327
  H        11.9852837245       10.9317935519        9.2667710033
  C        14.5965363022       10.4342371511        5.5946012433
  H        20.2018773736        9.6377055964        8.1722104703
  H        10.9015482918        5.4421923096        9.7297361260
  H        15.3435962870       10.2692105489        4.7954108408
  H        13.5983793942       10.0857803692        5.2074965966
  H        14.5439605144       11.5189683912        5.7775571240
  H         9.8879453796       10.0202206433       10.7601678286
      57
 i =      365, time =      182.500, E =      -287.9963105669
  C        17.3659002910       10.2609157142        6.3731208598
  C        16.4073565894        9.9225384073        7.3140965635
  C        16.7768494646        9.5200107847        8.5955833489
  C        18.1511895290        9.4693206090        8.9144410263
  C        19.1578765563        9.7256853505        7.8931591695
  C        18.7777672782       10.1586338797        6.6432526122
  C        15.7453721878        9.1676021069        9.5712112974
  C        14.3690361651        9.3952304457        9.2344930229
  C        13.9302907742       10.0215237996        7.9457027952
  C        14.9795786414        9.6589474263        6.8408077995
  C        13.4381088769        8.8970229310       10.1580256302
  C        11.9492556443        8.8781554563        9.9114218799
  C        11.5870539231        9.9794574990        8.8914301687
  C        12.4515365516        9.6449571610        7.6451316873
  C        11.3952168055        7.5133692395        9.4676961525
  C        10.2308574918        7.3951114201        8.6162984301
  C         9.5405952944        8.5755315936        8.2532528012
  C        10.0473352101       10.0084969427        8.6605032785
  N         9.3992349799       10.4975509400        9.9554097046
  C         9.6623983043       11.9720499873       10.1423305261
  O        11.2882906054        9.1498678311       11.1865199148
  O        11.9206484368        6.4867418791        9.9764033098
  C         9.6103062933        6.0818610396        8.5269560963
  O         9.9827690218        5.0894120568        9.2571740292
  O         8.5509608756        8.5399287656        7.4383082419
  O        13.8256855412        8.4127178207       11.3183864515
  O        14.9372311656        8.1836960862        6.6645535483
  O        16.1409254508        8.6895636932       10.7391235385
  O        18.5817324658        9.1558324381       10.1544756435
  N         8.4552633230        5.8752466225        7.8822112215
  C         7.9024101920       10.2267204772       10.0133868506
  H        17.0804689208       10.5679189267        5.3911721684
  H        19.4912824465       10.4156849041        5.8609233520
  H         9.7917915028       10.6315746302        7.8491094479
  H        15.8820300414        7.8687215023        6.6008704728
  H        13.9356724950       11.0757661500        8.0913984777
  H        12.0194433032       10.1162730570        6.7130282013
  H        12.2899930806        8.5866278829        7.3529016333
  H        17.7739035822        8.9081517192       10.6292224609
  H        14.8543127063        8.4562653659       11.3251567568
  H         7.4376226133       10.9422657995       10.6717379148
  H         7.5902148468       10.1704141873        8.9416480948
  H         7.7151241515        9.2372536784       10.3763842569
  H        10.7543421569       11.9942324416        9.9877604237
  H         9.1628152557       12.5615290042        9.3989918488
  H         9.3498420361       12.3029236147       11.1123629786
  H         7.8963807448        5.0136937760        8.0480250766
  H         8.1108795498        6.5672729762        7.2913163100
  H        11.8755548605        8.8127265522       11.9131789301
  H        11.9917136497       10.9261009268        9.2745211421
  C        14.5981800647       10.4366343929        5.5952129733
  H        20.1995962581        9.6426385528        8.1840895843
  H        10.8953721043        5.4515854782        9.7165876221
  H        15.3514077511       10.2557496516        4.7834463916
  H        13.5794759749       10.0802705386        5.1975063905
  H        14.5489775325       11.5277451271        5.7771268941
  H         9.8780478977       10.0220381508       10.7536086645
      57
 i =      366, time =      183.000, E =      -287.9931132093
  C        17.3676981321       10.2605963882        6.3694612603
  C        16.4066775011        9.9215837602        7.3127937909
  C        16.7769600866        9.5188103069        8.5945895794
  C        18.1485241672        9.4682702423        8.9153166257
  C        19.1610382892        9.7260373159        7.8924173838
  C        18.7783629708       10.1544690331        6.6394047151
  C        15.7452625954        9.1706315808        9.5706229958
  C        14.3663698407        9.3958934360        9.2352714099
  C        13.9306754995       10.0251088890        7.9429395389
  C        14.9799401425        9.6600997900        6.8406955903
  C        13.4380166158        8.8989361614       10.1613079266
  C        11.9461985449        8.8792994129        9.9163178684
  C        11.5883676866        9.9813399628        8.8905252977
  C        12.4516984467        9.6463012964        7.6411966434
  C        11.3940499615        7.5107149060        9.4660295350
  C        10.2342519644        7.4009518897        8.6133719291
  C         9.5389429969        8.5718515275        8.2517494174
  C        10.0492206757       10.0055736991        8.6612710944
  N         9.3970859570       10.4957181135        9.9562781050
  C         9.6644847312       11.9710870673       10.1452364130
  O        11.2864030953        9.1484940025       11.1879957626
  O        11.9225950558        6.4842848834        9.9752750000
  C         9.6104344726        6.0789961269        8.5256213802
  O         9.9818193418        5.0885107477        9.2600032122
  O         8.5511139180        8.5382993718        7.4360750157
  O        13.8284557667        8.4104273189       11.3154452740
  O        14.9369517924        8.1831332945        6.6623348755
  O        16.1406723544        8.6903852995       10.7393028943
  O        18.5822457331        9.1578838431       10.1554259001
  N         8.4566843651        5.8737470753        7.8849367178
  C         7.8978029092       10.2317758363       10.0124818010
  H        17.0769738849       10.5740510534        5.3929462766
  H        19.4917838260       10.4068168767        5.8716535175
  H         9.7967872592       10.6412430026        7.8510331451
  H        15.8914365378        7.8717179144        6.6058938455
  H        13.9396467433       11.0827698034        8.0926477265
  H        12.0103917243       10.1166360204        6.7147655532
  H        12.2836989479        8.5780028043        7.3575762268
  H        17.7939800324        8.9108326605       10.6223898978
  H        14.8651474585        8.4502380112       11.3248787321
  H         7.4336912341       10.9598642030       10.6581556149
  H         7.6016862259       10.1773844724        8.9419932802
  H         7.7090625820        9.2383619751       10.3807321184
  H        10.7539574938       12.0063345010        9.9925351906
  H         9.1631016353       12.5623927361        9.4073313472
  H         9.3508991154       12.3076755763       11.1102777341
  H         7.8948816098        5.0086978692        8.0414256133
  H         8.1273987352        6.5742230123        7.3036676173
  H        11.8758247722        8.8310214218       11.9096423538
  H        11.9973535722       10.9205597683        9.2824074056
  C        14.5996863652       10.4388777880        5.5954985942
  H        20.1974521133        9.6473427980        8.1960874343
  H        10.8886704966        5.4604509966        9.7030016177
  H        15.3573140098       10.2426567162        4.7725061706
  H        13.5640288041       10.0759623280        5.1886998535
  H        14.5539961266       11.5356306630        5.7767727709
  H         9.8685912613       10.0233640943       10.7466402927
      57
 i =      367, time =      183.500, E =      -287.9905534041
  C        17.3697594140       10.2602492555        6.3658739801
  C        16.4059519137        9.9206778760        7.3111755350
  C        16.7770233912        9.5175802080        8.5937850523
  C        18.1461845773        9.4672212284        8.9160319108
  C        19.1640223914        9.7264060538        7.8919518370
  C        18.7786147656       10.1502575903        6.6356451155
  C        15.7454236544        9.1737152485        9.5701480462
  C        14.3634866994        9.3963612482        9.2363219671
  C        13.9310719930       10.0283748419        7.9401109899
  C        14.9802310505        9.6612226947        6.8406780880
  C        13.4381535092        8.9009133586       10.1643843459
  C        11.9430741650        8.8805706443        9.9212630867
  C        11.5897672352        9.9830736026        8.8895888997
  C        12.4516750423        9.6476039492        7.6369793429
  C        11.3928886442        7.5078471831        9.4644030685
  C        10.2378160338        7.4068180811        8.6105518437
  C         9.5369239286        8.5682545634        8.2498416195
  C        10.0514102452       10.0022584024        8.6623044271
  N         9.3946827962       10.4940321843        9.9571148753
  C         9.6668451487       11.9699120576       10.1480371958
  O        11.2844923747        9.1471323361       11.1895186988
  O        11.9245256772        6.4817813083        9.9741684380
  C         9.6103405401        6.0762047378        8.5241904339
  O         9.9810918361        5.0875697173        9.2630225028
  O         8.5514498472        8.5367078533        7.4340260005
  O        13.8310277045        8.4080919443       11.3126121991
  O        14.9368152138        8.1826239391        6.6600704759
  O        16.1402680754        8.6912914580       10.7392911162
  O        18.5830245197        9.1600569609       10.1561372846
  N         8.4581951134        5.8718773014        7.8878829401
  C         7.8933174620       10.2367657036       10.0112770971
  H        17.0730484712       10.5806594001        5.3933196823
  H        19.4928694277       10.3979322188        5.8820269781
  H         9.8004123100       10.6532124513        7.8511880147
  H        15.8975523512        7.8758978117        6.6109489927
  H        13.9442015892       11.0927591449        8.0936075782
  H        12.0028151829       10.1176883060        6.7185720597
  H        12.2789948646        8.5701961836        7.3633673645
  H        17.8100246083        8.9119210639       10.6191468032
  H        14.8780115502        8.4442617900       11.3244820067
  H         7.4288930230       10.9785918690       10.6443406641
  H         7.6120680814       10.1858773952        8.9438629232
  H         7.7031909796        9.2379605323       10.3862304920
  H        10.7527963938       12.0204929116        9.9983465894
  H         9.1623230050       12.5638041490        9.4138404958
  H         9.3518120716       12.3124826969       11.1104243831
  H         7.8954221672        5.0055055626        8.0344083679
  H         8.1415714077        6.5861717154        7.3124899139
  H        11.8759720091        8.8493245085       11.9056428793
  H        12.0022163838       10.9153035207        9.2904572726
  C        14.6010411817       10.4409694728        5.5953800171
  H        20.1956055109        9.6518647569        8.2082411162
  H        10.8818098994        5.4686711983        9.6892655404
  H        15.3608011077       10.2300619885        4.7631169165
  H        13.5528339170       10.0731982637        5.1814161200
  H        14.5590856554       11.5422993699        5.7763504231
  H         9.8598330215       10.0238478916       10.7398710680
      57
 i =      368, time =      184.000, E =      -287.9895334275
  C        17.3720371503       10.2598681742        6.3624150267
  C        16.4052166700        9.9198353781        7.3092537788
  C        16.7770299241        9.5163370966        8.5931710005
  C        18.1442286657        9.4661953519        8.9165544777
  C        19.1667448103        9.7267836577        7.8917769471
  C        18.7784971338       10.1460236719        6.6320894873
  C        15.7458240491        9.1768077665        9.5698021743
  C        14.3604459111        9.3966480208        9.2376098133
  C        13.9314713264       10.0313215131        7.9372714064
  C        14.9804405585        9.6623043042        6.8407451173
  C        13.4384985141        8.9029250493       10.1672167039
  C        11.9399352312        8.8819402099        9.9261750585
  C        11.5912360282        9.9846143895        8.8886530229
  C        12.4514589992        9.6488163190        7.6325595258
  C        11.3917844969        7.5048270407        9.4628641361
  C        10.2414854490        7.4125484164        8.6078722194
  C         9.5345829247        8.5648281930        8.2475474291
  C        10.0538497768        9.9986524316        8.6635341651
  N         9.3920459213       10.4925500467        9.9578753987
  C         9.6694272780       11.9685507535       10.1507064457
  O        11.2825413541        9.1458175314       11.1910334983
  O        11.9264031337        6.4792712662        9.9730789533
  C         9.6100418291        6.0735343412        8.5227007226
  O         9.9805824917        5.0866101490        9.2661770586
  O         8.5519536888        8.5351675138        7.4321781934
  O        13.8334018400        8.4057273595       11.3099294792
  O        14.9368468025        8.1821757521        6.6577887914
  O        16.1397146733        8.6922739476       10.7390866288
  O        18.5841525077        9.1623612173       10.1565453821
  N         8.4597641494        5.8696800977        7.8909897686
  C         7.8890111935       10.2416100516       10.0098342463
  H        17.0688002166       10.5876528258        5.3922721590
  H        19.4950834184       10.3893713625        5.8911796897
  H         9.8027860596       10.6667358592        7.8501710630
  H        15.8999437140        7.8812509299        6.6159692602
  H        13.9492282640       11.1049988391        8.0941576575
  H        11.9967948840       10.1194352989        6.7241596717
  H        12.2760649008        8.5637957042        7.3701856272
  H        17.8203985482        8.9109060328       10.6205095004
  H        14.8923749136        8.4384855988       11.3237913039
  H         7.4233593966       10.9980393608       10.6304096428
  H         7.6209878763       10.1956674374        8.9467783205
  H         7.6975621693        9.2367167062       10.3926060647
  H        10.7510883743       12.0363298532       10.0050430747
  H         9.1604954577       12.5656989247        9.4184073874
  H         9.3525402128       12.3172012265       11.1128715830
  H         7.8979817936        5.0042076171        8.0270587029
  H         8.1531828576        6.6027838107        7.3177893117
  H        11.8765547465        8.8671260218       11.9019363091
  H        12.0062088218       10.9105620875        9.2985208762
  C        14.6022123515       10.4428705424        5.5948007462
  H        20.1942123579        9.6561588832        8.2203225581
  H        10.8753230032        5.4759656492        9.6759643301
  H        15.3614316087       10.2183362747        4.7558589389
  H        13.5466445040       10.0722809171        5.1760452757
  H        14.5642057050       11.5473546781        5.7757420405
  H         9.8522019059       10.0231318782       10.7340470291
      57
 i =      369, time =      184.500, E =      -287.9901526842
  C        17.3745439914       10.2594404901        6.3590212567
  C        16.4044859169        9.9190438195        7.3069899822
  C        16.7769708951        9.5150615368        8.5927253141
  C        18.1426478314        9.4651811276        8.9168770994
  C        19.1692127775        9.7271737712        7.8918968692
  C        18.7779945227       10.1416673572        6.6287373540
  C        15.7464388918        9.1799596547        9.5695817565
  C        14.3572216222        9.3967798632        9.2391333071
  C        13.9318774182       10.0340551875        7.9343930385
  C        14.9805650983        9.6633659671        6.8408861454
  C        13.4390355213        8.9049991536       10.1698593546
  C        11.9367417508        8.8834186326        9.9311183029
  C        11.5928002184        9.9859687567        8.8877220043
  C        12.4510472162        9.6499331059        7.6278987791
  C        11.3907548175        7.5016272525        9.4614131210
  C        10.2453042384        7.4181589027        8.6052827842
  C         9.5319045303        8.5615529393        8.2448261547
  C        10.0565504999        9.9947630935        8.6649145650
  N         9.3891248546       10.4912768646        9.9585448094
  C         9.6722369179       11.9670042468       10.1533051064
  O        11.2804756722        9.1445414610       11.1925325545
  O        11.9282485888        6.4767186763        9.9719695970
  C         9.6095520400        6.0709472817        8.5211474592
  O         9.9802678878        5.0856243254        9.2695057881
  O         8.5526195849        8.5336449616        7.4304876221
  O        13.8356544965        8.4032788965       11.3073566614
  O        14.9370510873        8.1817894403        6.6554508634
  O        16.1390011579        8.6933516603       10.7386884783
  O        18.5856955121        9.1648590106       10.1566306836
  N         8.4613931143        5.8671978731        7.8942462678
  C         7.8848050675       10.2463803818       10.0081877080
  H        17.0642596495       10.5950973744        5.3899060104
  H        19.4989427939       10.3811800471        5.8986403732
  H         9.8041589361       10.6813349810        7.8486775629
  H        15.8985990754        7.8878084657        6.6210193298
  H        13.9547560383       11.1189172347        8.0941778520
  H        11.9921567504       10.1219698076        6.7312856416
  H        12.2749559185        8.5590701343        7.3780889286
  H        17.8245972656        8.9075148608       10.6269754418
  H        14.9080916578        8.4328873095       11.3226131577
  H         7.4171159563       11.0182884688       10.6160221559
  H         7.6283579925       10.2067915324        8.9502574963
  H         7.6920670468        9.2353241302       10.3997309088
  H        10.7490720091       12.0539148325       10.0126486995
  H         9.1576781344       12.5679683297        9.4212223491
  H         9.3531114652       12.3217735600       11.1175430063
  H         7.9024643487        5.0046252756        8.0192792742
  H         8.1626849425        6.6235197502        7.3203004460
  H        11.8781330156        8.8844993552       11.8991385123
  H        12.0093646564       10.9063933776        9.3066788693
  C        14.6032131275       10.4446033858        5.5937120961
  H        20.1933254870        9.6603152703        8.2324520691
  H        10.8695507587        5.4823026200        9.6632731549
  H        15.3589805240       10.2074547002        4.7509179154
  H        13.5457090629       10.0733717061        5.1726973436
  H        14.5694671406       11.5506600733        5.7748335528
  H         9.8458285749       10.0209003870       10.7296477669
      57
 i =      370, time =      185.000, E =      -287.9917189135
  C        17.3772006159       10.2589723702        6.3557391257
  C        16.4037989915        9.9183188257        7.3044244403
  C        16.7768386124        9.5137802045        8.5924415922
  C        18.1414923297        9.4642011534        8.9169854552
  C        19.1713487338        9.7275665683        7.8923148352
  C        18.7771189033       10.1372470454        6.6256975788
  C        15.7472225202        9.1831128191        9.5694858816
  C        14.3539038671        9.3967770749        9.2408375305
  C        13.9322806270       10.0365884309        7.9315520534
  C        14.9805953940        9.6643912404        6.8410853746
  C        13.4397291018        8.9070882334       10.1722739571
  C        11.9335685159        8.8849649732        9.9359804881
  C        11.5944310578        9.9870943840        8.8868340286
  C        12.4504569848        9.6509145921        7.6231326447
  C        11.3898537380        7.4983323167        9.4601036778
  C        10.2491814246        7.4234685363        8.6028246413
  C         9.5289713274        8.5585256275        8.2417341336
  C        10.0594284516        9.9907367357        8.6663496472
  N         9.3859773062       10.4902582174        9.9590943578
  C         9.6751694656       11.9653380509       10.1558054409
  O        11.2782982835        9.1433372286       11.1939624046
  O        11.9300184478        6.4741765622        9.9708432729
  C         9.6089026020        6.0684959720        8.5195823177
  O         9.9801381809        5.0846391489        9.2729325152
  O         8.5534158847        8.5321613004        7.4289694136
  O        13.8377795444        8.4007789296       11.3049462364
  O        14.9374077178        8.1814873316        6.6531006487
  O        16.1381412976        8.6945051027       10.7381112150
  O        18.5876088507        9.1675058784       10.1564045689
  N         8.4630213858        5.8646046166        7.8974996992
  C         7.8807676865       10.2509845991       10.0064351378
  H        17.0596586571       10.6027543344        5.3865078076
  H        19.5046976035       10.3736438768        5.9038216752
  H         9.8047354497       10.6959804660        7.8474717785
  H        15.8938108885        7.8952835302        6.6259710158
  H        13.9606170446       11.1333833262        8.0935307562
  H        11.9888575413       10.1253481242        6.7393832918
  H        12.2757505027        8.5563623359        7.3868250740
  H        17.8228499624        8.9019002589       10.6382229444
  H        14.9244778667        8.4276506656       11.3207947223
  H         7.4104404322       11.0386445583       10.6013211998
  H         7.6338125398       10.2188975986        8.9536543184
  H         7.6867951265        9.2345194114       10.4072180492
  H        10.7470835241       12.0727119236       10.0209198042
  H         9.1540920618       12.5703467067        9.4224730485
  H         9.3535703758       12.3259258404       11.1240592922
  H         7.9085193747        5.0063875484        8.0112708447
  H         8.1703328830        6.6467096524        7.3209643721
  H        11.8811396595        8.9009678792       11.8978622767
  H        12.0115872352       10.9029835208        9.3147089131
  C        14.6040248961       10.4461269647        5.5921151490
  H        20.1929754044        9.6642770731        8.2442993512
  H        10.8650405922        5.4874318469        9.6518075171
  H        15.3534192931       10.1977553991        4.7485412244
  H        13.5501540592       10.0765409797        5.1715455532
  H        14.5747943634       11.5520329906        5.7735594335
  H         9.8409942017       10.0169887592       10.7271746419
      57
 i =      371, time =      185.500, E =      -287.9931868324
  C        17.3799573395       10.2584678866        6.3525539247
  C        16.4031823579        9.9176624298        7.3015721081
  C        16.7766261663        9.5125021341        8.5923019189
  C        18.1407787784        9.4632605042        8.9168801134
  C        19.1731240779        9.7279581507        7.8930303891
  C        18.7759010709       10.1327646593        6.6230062452
  C        15.7481346730        9.1862581508        9.5695020377
  C        14.3505396948        9.3966649674        9.2426849980
  C        13.9326780411       10.0389767224        7.9287820481
  C        14.9805257452        9.6653800298        6.8413270020
  C        13.4405467527        8.9091728905       10.1744687438
  C        11.9304444271        8.8865588389        9.9407227991
  C        11.5961211812        9.9879753173        8.8860132112
  C        12.4497105106        9.6517475303        7.6183388862
  C        11.3891162951        7.4949812368        9.4589648795
  C        10.2530804800        7.4283900167        8.6004954596
  C         9.5258378177        8.5557872594        8.2383011693
  C        10.0624359214        9.9866629951        8.6677667566
  N         9.3826315489       10.4895058765        9.9595224618
  C         9.6781516830       11.9636053549       10.1582230431
  O        11.2759941528        9.1422114713       11.1953063535
  O        11.9316991436        6.4716583937        9.9696880099
  C         9.6081242200        6.0661891209        8.5180352191
  O         9.9801762099        5.0836671372        9.2764306685
  O         8.5543143402        8.5307145584        7.4276077433
  O        13.8398032210        8.3982265716       11.3027098327
  O        14.9378767318        8.1812912132        6.6507477532
  O        16.1371422523        8.6957281645       10.7373700236
  O        18.5898098000        9.1702712238       10.1559207032
  N         8.4646158840        5.8620645835        7.9006358367
  C         7.8769002930       10.2554127270       10.0046513365
  H        17.0551969061       10.6104543949        5.3824308062
  H        19.5124066554       10.3668407513        5.9065153887
  H         9.8047469414       10.7098815485        7.8472318757
  H        15.8862181507        7.9033754496        6.6307665789
  H        13.9667137306       11.1474682767        8.0920955846
  H        11.9867163232       10.1296855343        6.7479049936
  H        12.2784510593        8.5557852486        7.3962039925
  H        17.8164043459        8.8945276285       10.6533284208
  H        14.9411047100        8.4228720400       11.3181903210
  H         7.4035499528       11.0586753310       10.5862399141
  H         7.6371458555       10.2317747632        8.9563780417
  H         7.6817450059        9.2349482245       10.4147837376
  H        10.7454259860       12.0924270068       10.0297103193
  H         9.1499851357       12.5725453912        9.4225034975
  H         9.3539991670       12.3294224972       11.1319549855
  H         7.9157325767        5.0089316710        8.0031399393
  H         8.1765965135        6.6707835761        7.3208886242
  H        11.8858381997        8.9164251040       11.8984408442
  H        12.0128355874       10.9004121936        9.3224972213
  C        14.6046529146       10.4474299669        5.5900216615
  H        20.1931108694        9.6680538500        8.2556992899
  H        10.8621979302        5.4912381341        9.6419345179
  H        15.3448866423       10.1893532965        4.7487108940
  H        13.5597751542       10.0817612213        5.1725934712
  H        14.5801882287       11.5514748865        5.7718684101
  H         9.8377349726       10.0113589131       10.7268145089
      57
 i =      372, time =      186.000, E =      -287.9936210761
  C        17.3827517203       10.2579354996        6.3494544198
  C        16.4026618140        9.9170772064        7.2984626034
  C        16.7763291612        9.5112412888        8.5922854499
  C        18.1405180285        9.4623650858        8.9165699483
  C        19.1745152799        9.7283436728        7.8940372042
  C        18.7744009391       10.1282441324        6.6206841361
  C        15.7491310022        9.1893788957        9.5696111465
  C        14.3471890382        9.3964706954        9.2446296853
  C        13.9330661048       10.0412630596        7.9261237603
  C        14.9803520733        9.6663296369        6.8415931448
  C        13.4414502883        8.9112255438       10.1764501697
  C        11.9274090830        8.8881743784        9.9452925863
  C        11.5978567471        9.9885982600        8.8852856248
  C        12.4488406944        9.6524266670        7.6136162330
  C        11.3885747745        7.4916244632        9.4580257747
  C        10.2569517787        7.4328318112        8.5982973705
  C         9.5225773849        8.5533799661        8.2345774537
  C        10.0655154825        9.9826383481        8.6690980117
  N         9.3791389440       10.4890189843        9.9598443527
  C         9.6810992688       11.9618694216       10.1605682526
  O        11.2735711284        9.1411669114       11.1965614383
  O        11.9332748718        6.4691828392        9.9684971988
  C         9.6072545724        6.0640386039        8.5165425404
  O         9.9803656120        5.0827240606        9.2799648664
  O         8.5552790321        8.5293070128        7.4263867215
  O        13.8417418952        8.3956308360       11.3006640991
  O        14.9383963615        8.1812280544        6.6484086337
  O        16.1360171717        8.6970091741       10.7364868772
  O        18.5921748555        9.1731007934       10.1552589748
  N         8.4661473962        5.8597527543        7.9035376507
  C         7.8732129105       10.2596520912       10.0029081905
  H        17.0511055405       10.6179806235        5.3780890703
  H        19.5218389187       10.3607799219        5.9067814932
  H         9.8044072321       10.7222896179        7.8485115771
  H        15.8768076689        7.9116678211        6.6353363892
  H        13.9729243833       11.1602828522        8.0897811885
  H        11.9855142826       10.1350957691        6.7562371524
  H        12.2829983643        8.5572995146        7.4059649971
  H        17.8070523458        8.8861151622       10.6708902413
  H        14.9575449308        8.4186548980       11.3146938283
  H         7.3966920235       11.0778889383       10.5707800044
  H         7.6381991145       10.2451623426        8.9579024246
  H         7.6769174689        9.2371377592       10.4221421342
  H        10.7443632012       12.1127008788       10.0388446217
  H         9.1456534005       12.5742489269        9.4217180769
  H         9.3544912596       12.3320085466       11.1406575341
  H         7.9235825312        5.0115520906        7.9950239053
  H         8.1818887954        6.6941698022        7.3210951282
  H        11.8922314033        8.9308261980       11.9009108246
  H        12.0130695510       10.8987236061        9.3298953424
  C        14.6051094337       10.4485010392        5.5874741038
  H        20.1936236283        9.6716455264        8.2664420789
  H        10.8613499202        5.4936257159        9.6339746336
  H        15.3337305423       10.1823253805        4.7512278699
  H        13.5740416351       10.0888834064        5.1757294762
  H        14.5856331412       11.5491132088        5.7697410832
  H         9.8359438511       10.0041588352       10.7284885077
      57
 i =      373, time =      186.500, E =      -287.9925189828
  C        17.3855402975       10.2573812365        6.3464039481
  C        16.4022561283        9.9165598271        7.2951081497
  C        16.7759437304        9.5100030536        8.5923683249
  C        18.1407102567        9.4615125305        8.9160680467
  C        19.1755192053        9.7287214888        7.8953324107
  C        18.7726900996       10.1236832268        6.6187127524
  C        15.7501743414        9.1924831064        9.5697898093
  C        14.3438882130        9.3962209661        9.2466380242
  C        13.9334445404       10.0434983644        7.9235954779
  C        14.9800708123        9.6672446477        6.8418667989
  C        13.4424060331        8.9132325941       10.1782440641
  C        11.9244799541        8.8897975412        9.9496728851
  C        11.5996355111        9.9889601358        8.8846707310
  C        12.4478801032        9.6529640243        7.6090295000
  C        11.3882512605        7.4882879162        9.4573035365
  C        10.2607737250        7.4367482085        8.5962137378
  C         9.5192479225        8.5513194203        8.2305952103
  C        10.0686332869        9.9787198445        8.6702977508
  N         9.3755361445       10.4887785529        9.9600939132
  C         9.6839549850       11.9601806751       10.1628691395
  O        11.2710357691        9.1401923598       11.1977528736
  O        11.9347446502        6.4667472999        9.9672575926
  C         9.6063297485        6.0620368260        8.5151312056
  O         9.9806937099        5.0818190842        9.2835294352
  O         8.5562769102        8.5279304606        7.4252775514
  O        13.8436218996        8.3929849176       11.2988077088
  O        14.9388918595        8.1813272357        6.6460814531
  O        16.1347735667        8.6983444841       10.7354806704
  O        18.5945915757        9.1759556631       10.1545017935
  N         8.4676072420        5.8578121612        7.9061264710
  C         7.8696856635       10.2637319575       10.0012481023
  H        17.0475849139       10.6251653330        5.3738661488
  H        19.5325860126       10.3553445739        5.9049336619
  H         9.8038995194       10.7326731310        7.8517158233
  H        15.8667658355        7.9197390758        6.6396558513
  H        13.9791719016       11.1711705297        8.0865137051
  H        11.9850015691       10.1417223753        6.7638366185
  H        12.2893136191        8.5607211542        7.4158868311
  H        17.7966049594        8.8773960776       10.6894937789
  H        14.9735570335        8.4150589765       11.3102120350
  H         7.3900546407       11.0959684363       10.5548689337
  H         7.6368947022       10.2588931139        8.9578522348
  H         7.6722606714        9.2414821631       10.4290991468
  H        10.7440709216       12.1333187361       10.0482188210
  H         9.1413682310       12.5751689633        9.4205333079
  H         9.3551404619       12.3334631829       11.1496353382
  H         7.9315707072        5.0135065377        7.9869916357
  H         8.1865735944        6.7156978205        7.3224073758
  H        11.9001094841        8.9443229078       11.9050252490
  H        12.0122586693       10.8979064994        9.3368028173
  C        14.6054213629       10.4493429117        5.5845216572
  H        20.1943675851        9.6750792713        8.2763967771
  H        10.8626988640        5.4945444976        9.6280955074
  H        15.3203992372       10.1766233456        4.7557262488
  H        13.5922017048       10.0976966367        5.1807419733
  H        14.5911554216       11.5451782310        5.7671689230
  H         9.8353608307        9.9956435864       10.7318826850
      57
 i =      374, time =      187.000, E =      -287.9898500913
  C        17.3882636098       10.2568145193        6.3433856915
  C        16.4019838777        9.9161091630        7.2915442014
  C        16.7754709098        9.5088010548        8.5925246863
  C        18.1413496291        9.4607047908        8.9153938020
  C        19.1761322888        9.7290880380        7.8969035483
  C        18.7708649934       10.1191121764        6.6170715820
  C        15.7512224643        9.1955609980        9.5700110624
  C        14.3406938495        9.3959441348        9.2486635676
  C        13.9338109551       10.0457086484        7.9212282636
  C        14.9796810991        9.6681237885        6.8421285340
  C        13.4433738232        8.9151672970       10.1798680368
  C        11.9216927858        8.8914048230        9.9538210752
  C        11.6014434785        9.9890587873        8.8841908487
  C        12.4468696067        9.6533809452        7.6046679653
  C        11.3881651632        7.4850173866        9.4568161703
  C        10.2645017282        7.4400782931        8.5942395787
  C         9.5159325526        8.5496283082        8.2264163370
  C        10.0717391931        9.9749775279        8.6713255431
  N         9.3718883157       10.4887574537        9.9603139959
  C         9.6866545526       11.9585966136       10.1651383794
  O        11.2684227134        9.1392789312       11.1989147662
  O        11.9361008350        6.4643610007        9.9659653323
  C         9.6053946078        6.0601864390        8.5138379691
  O         9.9811502462        5.0809672170        9.2870990524
  O         8.5572660693        8.5265855638        7.4242560467
  O        13.8454530188        8.3902976374       11.2971497500
  O        14.9392756522        8.1816192465        6.6437771272
  O        16.1334276515        8.6997218622       10.7343774141
  O        18.5969465111        9.1787820048       10.1537293838
  N         8.4689832217        5.8563737203        7.9083263827
  C         7.8663189522       10.2676650420        9.9997016923
  H        17.0448439908       10.6318046641        5.3701325338
  H        19.5440014521       10.3503966599        5.9014648231
  H         9.8033749689       10.7405680270        7.8570772953
  H        15.8574900434        7.9270893176        6.6436897752
  H        13.9853440028       11.1795598767        8.0822698567
  H        11.9849426832       10.1496431857        6.7701690634
  H        12.2972448852        8.5657106003        7.4256663682
  H        17.7867092796        8.8691095397       10.7077006586
  H        14.9888622343        8.4121553022       11.3047125260
  H         7.3838444649       11.1125355644       10.5385801442
  H         7.6332272148       10.2727169779        8.9560292927
  H         7.6677342168        9.2482001692       10.4354653988
  H        10.7446293061       12.1539345719       10.0576831519
  H         9.1374096179       12.5750476652        9.4193502818
  H         9.3560213148       12.3335817950       11.1583332881
  H         7.9391855939        5.0140877607        7.9791399993
  H         8.1908808119        6.7343357780        7.3254165425
  H        11.9090134963        8.9570305256       11.9102856600
  H        12.0103805370       10.8979245759        9.3430717630
  C        14.6056266133       10.4499599394        5.5812540274
  H        20.1951707206        9.6783594115        8.2853734087
  H        10.8663263220        5.4939549247        9.6244185992
  H        15.3055790474       10.1721650658        4.7616469686
  H        13.6130734713       10.1078288945        5.1872718994
  H        14.5967517340       11.5400179667        5.7641803809
  H         9.8356421257        9.9862280099       10.7364989394
      57
 i =      375, time =      187.500, E =      -287.9859161289
  C        17.3908936032       10.2562378710        6.3403553770
  C        16.4018575260        9.9157181729        7.2877724947
  C        16.7749104431        9.5076369880        8.5927286867
  C        18.1424301314        9.4599349104        8.9145618440
  C        19.1763630201        9.7294439960        7.8987513983
  C        18.7690105107       10.1145164366        6.6157139933
  C        15.7522455556        9.1986352314        9.5702492840
  C        14.3376283764        9.3956656079        9.2506808626
  C        13.9341668374       10.0479309085        7.9190250423
  C        14.9791796106        9.6689749783        6.8423609586
  C        13.4443235498        8.9170226217       10.1813590896
  C        11.9190541299        8.8929901236        9.9577400758
  C        11.6032842042        9.9888967024        8.8838614789
  C        12.4458392593        9.6537176118        7.6005666920
  C        11.3883288519        7.4818237946        9.4565717683
  C        10.2681302661        7.4428066429        8.5923483114
  C         9.5126840907        8.5483046992        8.2220643722
  C        10.0748182908        9.9714299929        8.6721646529
  N         9.3682259857       10.4889211458        9.9605548600
  C         9.6891759166       11.9571522713       10.1674100007
  O        11.2657481544        9.1384065513       11.2001017061
  O        11.9373526349        6.4620052915        9.9646053762
  C         9.6044890607        6.0584689901        8.5126880371
  O         9.9817340425        5.0801750918        9.2906883906
  O         8.5582131467        8.5252596512        7.4232860298
  O        13.8472591748        8.3875507426       11.2956801075
  O        14.9394650330        8.1821353640        6.6414808057
  O        16.1319826025        8.7011430998       10.7331919088
  O        18.5991725986        9.1815618445       10.1530011100
  N         8.4702777777        5.8555201334        7.9101043334
  C         7.8630770681       10.2715127356        9.9982580773
  H        17.0430351197       10.6377855741        5.3671513366
  H        19.5554580900       10.3457156930        5.8969311634
  H         9.8029427172       10.7457393338        7.8647255670
  H        15.8502651994        7.9333174362        6.6474645132
  H        13.9913979308       11.1851383814        8.0770182683
  H        11.9851392163       10.1589589201        6.7748742369
  H        12.3066863788        8.5718500571        7.4350883982
  H        17.7785624713        8.8617992871       10.7244604024
  H        15.0033993150        8.4099701198       11.2981440960
  H         7.3781712690       11.1274564577       10.5218753143
  H         7.6272313238       10.2865269153        8.9524270117
  H         7.6632323553        9.2574173350       10.4411743556
  H        10.7460137153       12.1744087621       10.0671984553
  H         9.1339802772       12.5736851184        9.4185099352
  H         9.3571924554       12.3322045334       11.1663531629
  H         7.9460904610        5.0127439947        7.9714557330
  H         8.1949842855        6.7495313637        7.3305179422
  H        11.9184401894        8.9692104668       11.9161030253
  H        12.0074037361       10.8987137497        9.3486201140
  C        14.6057819496       10.4503728401        5.5777513934
  H        20.1958653664        9.6815218721        8.2932872008
  H        10.8722190511        5.4918299033        9.6229351851
  H        15.2899555834       10.1687452250        4.7683266617
  H        13.6353363342       10.1188932893        5.1948947635
  H        14.6024815564       11.5340089937        5.7607931000
  H         9.8363986000        9.9762967332       10.7417931804
      57
 i =      376, time =      188.000, E =      -287.9812571180
  C        17.3933895577       10.2556554515        6.3372936277
  C        16.4018887569        9.9153818991        7.2838191437
  C        16.7742686135        9.5065208922        8.5929524315
  C        18.1439373320        9.4592010579        8.9135913287
  C        19.1762179804        9.7297881667        7.9008648335
  C        18.7672227533       10.1099109118        6.6146023467
  C        15.7532085529        9.2017090239        9.5704776792
  C        14.3347337580        9.3954122808        9.2526519379
  C        13.9345112143       10.0501760130        7.9170010471
  C        14.9785666258        9.6697999197        6.8425442763
  C        13.4452196016        8.9187785891       10.1827455528
  C        11.9165883364        8.8945376030        9.9614077738
  C        11.6051485559        9.9884771086        8.8836998791
  C        12.4448222600        9.6540261458        7.5967770795
  C        11.3887503688        7.4787381342        9.4565775333
  C        10.2716306050        7.4449035073        8.5905260451
  C         9.5095803731        8.5473526426        8.2175931799
  C        10.0778390747        9.9681077477        8.6728035950
  N         9.3646028426       10.4892325322        9.9608653349
  C         9.6914944232       11.9558858032       10.1697009375
  O        11.2630481434        9.1375613581       11.2013637666
  O        11.9385024531        6.4596740946        9.9631729240
  C         9.6036629422        6.0568775244        8.5117170017
  O         9.9824461391        5.0794550415        9.2942933849
  O         8.5590771119        8.5239497214        7.4223368760
  O        13.8490481835        8.3847448543       11.2943975799
  O        14.9393884902        8.1829002958        6.6391900094
  O        16.1304499782        8.7026016502       10.7319446558
  O        18.6012097092        9.1842667800       10.1523674266
  N         8.4714797287        5.8553087173        7.9114292887
  C         7.8599461237       10.2753180260        9.9968910988
  H        17.0422954010       10.6429810681        5.3651243720
  H        19.5662335630       10.3411067222        5.8919325421
  H         9.8026777801       10.7480365639        7.8746153647
  H        15.8462089417        7.9380537473        6.6509968007
  H        13.9972585547       11.1877018779        8.0707849605
  H        11.9854566321       10.1696426192        6.7776898884
  H        12.3174611901        8.5785861580        7.4438677452
  H        17.7730883220        8.8559409390       10.7388319734
  H        15.0170529330        8.4085361557       11.2905225959
  H         7.3731478385       11.1405703310       10.5048732401
  H         7.6190280546       10.3001267866        8.9472475369
  H         7.6586590859        9.2690674528       10.4461783701
  H        10.7480939354       12.1944647286       10.0766785430
  H         9.1312627304       12.5709459972        9.4182977127
  H         9.3586782534       12.3292139177       11.1733273979
  H         7.9520520845        5.0091587360        7.9639452710
  H         8.1989402170        6.7608413777        7.3379001529
  H        11.9277769349        8.9810260451       11.9218096994
  H        12.0033157633       10.9001931200        9.3533267431
  C        14.6059614887       10.4506085876        5.5741360447
  H        20.1962907631        9.6845778706        8.3000085304
  H        10.8802265970        5.4881575285        9.6235862703
  H        15.2744303468       10.1661177047        4.7749225047
  H        13.6571911740       10.1303271896        5.2030185192
  H        14.6083747645       11.5276187401        5.7570581630
  H         9.8372334485        9.9663136182       10.7471734411
      57
 i =      377, time =      188.500, E =      -287.9766355620
  C        17.3957051877       10.2550717037        6.3342035116
  C        16.4020857349        9.9150959848        7.2797323585
  C        16.7735591742        9.5054687521        8.5931659389
  C        18.1458423203        9.4585051707        8.9125060255
  C        19.1757073391        9.7301181306        7.9032186078
  C        18.7655994317       10.1053322629        6.6137064155
  C        15.7540733488        9.2047700346        9.5706696483
  C        14.3320641089        9.3952117541        9.2545301113
  C        13.9348412296       10.0524315020        7.9151777990
  C        14.9778473476        9.6705958282        6.8426574470
  C        13.4460236257        8.9204066356       10.1840505294
  C        11.9143308302        8.8960244980        9.9647869805
  C        11.6070166539        9.9878074612        8.8837213547
  C        12.4438513971        9.6543708315        7.5933536741
  C        11.3894291538        7.4758056310        9.4568352534
  C        10.2749587348        7.4463379076        8.5887674247
  C         9.5067139622        8.5467749429        8.2130810974
  C        10.0807591619        9.9650444157        8.6732402528
  N         9.3610874985       10.4896523979        9.9612880161
  C         9.6935892067       11.9548327030       10.1720138535
  O        11.2603709423        9.1367353304       11.2027413612
  O        11.9395495109        6.4573699971        9.9616724778
  C         9.6029741160        6.0554120310        8.5109655167
  O         9.9832872120        5.0788225360        9.2978975890
  O         8.5598135081        8.5226605241        7.4213831597
  O        13.8508150839        8.3818955478       11.2933047971
  O        14.9390038291        8.1839251428        6.6369113844
  O        16.1288487949        8.7040842524       10.7306604221
  O        18.6030079938        9.1868626188       10.1518690041
  N         8.4725646373        5.8557574588        7.9122801463
  C         7.8569283061       10.2791110728        9.9955583462
  H        17.0427206564       10.6472779227        5.3641615211
  H        19.5755982537       10.3364102687        5.8870602619
  H         9.8026168527       10.7474502024        7.8865048665
  H        15.8459944905        7.9410489090        6.6542953981
  H        14.0028311878       11.1872133746        8.0636621077
  H        11.9858371289       10.1815103731        6.7785124869
  H        12.3293182944        8.5852567856        7.4516797020
  H        17.7709393255        8.8519160694       10.7500381089
  H        15.0296840387        8.4078764455       11.2819383426
  H         7.3688688273       11.1517477647       10.4878244995
  H         7.6088489701       10.3132513397        8.9408956462
  H         7.6539222726        9.2828681795       10.4504721556
  H        10.7506426488       12.2137219974       10.0860015206
  H         9.1293953309       12.5667869691        9.4189226718
  H         9.3604620801       12.3245647163       11.1789607757
  H         7.9569968300        5.0033448381        7.9566251053
  H         8.2027066566        6.7679812115        7.3475409834
  H        11.9363849111        8.9925487690       11.9267487743
  H        11.9981413467       10.9022617809        9.3570576967
  C        14.6062555531       10.4507031532        5.5705643342
  H        20.1963115611        9.6875197448        8.3053987321
  H        10.8900475554        5.4829703707        9.6262335357
  H        15.2600496474       10.1639881187        4.7804630675
  H        13.6764479244       10.1414249747        5.2109089561
  H        14.6144368982       11.5213794514        5.7530565712
  H         9.8377724661        9.9567718166       10.7520627224
      57
 i =      378, time =      189.000, E =      -287.9729154399
  C        17.3978102849       10.2544863422        6.3310878167
  C        16.4024527269        9.9148540662        7.2755516402
  C        16.7727986561        9.5044934945        8.5933393636
  C        18.1481122842        9.4578473018        8.9113263225
  C        19.1748438745        9.7304329693        7.9057888687
  C        18.7642196161       10.1008019229        6.6129976079
  C        15.7548070588        9.2078137040        9.5708022931
  C        14.3296613840        9.3950897009        9.2562764694
  C        13.9351547132       10.0546789282        7.9135666984
  C        14.9770275992        9.6713616258        6.8426803260
  C        13.4467027998        8.9218841843       10.1853018328
  C        11.9123078132        8.8974336196        9.9678553337
  C        11.6088722398        9.9868963052        8.8839367832
  C        12.4429495374        9.6548260930        7.5903224951
  C        11.3903591860        7.4730600652        9.4573406911
  C        10.2780834395        7.4470955506        8.5870626672
  C         9.5041652742        8.5465649139        8.2085939617
  C        10.0835498421        9.9622493743        8.6734871885
  N         9.3577326361       10.4901440232        9.9618580823
  C         9.6954603946       11.9540141832       10.1743547793
  O        11.2577524009        9.1359200765       11.2042704674
  O        11.9404986579        6.4550868856        9.9601071055
  C         9.6024792452        6.0540674955        8.5104708106
  O         9.9842620086        5.0782893566        9.3014959323
  O         8.5603829311        8.5213945287        7.4203981537
  O        13.8525564475        8.3790125282       11.2923979392
  O        14.9383083902        8.1852099802        6.6346445245
  O        16.1271932125        8.7055825174       10.7293575966
  O        18.6045415027        9.1893300707       10.1515330950
  N         8.4735050218        5.8568419732        7.9126560532
  C         7.8540183599       10.2829371352        9.9941956864
  H        17.0443509449       10.6506256639        5.3642542883
  H        19.5829589237       10.3314815693        5.8828121255
  H         9.8027525955       10.7441423117        7.9000325216
  H        15.8496512091        7.9422553426        6.6573769214
  H        14.0080504676       11.1838351083        8.0557609831
  H        11.9863050375       10.1942969518        6.7774282008
  H        12.3420238042        8.5911992568        7.4582438114
  H        17.7725001052        8.8499712813       10.7575726466
  H        15.0412392855        8.4079912034       11.2724957573
  H         7.3653671648       11.1610022260       10.4709710985
  H         7.5969668999       10.3256751945        8.9338870240
  H         7.6489007695        9.2984154686       10.4541350946
  H        10.7533801022       12.2318573207       10.0950819951
  H         9.1284418765       12.5612434722        9.4205045713
  H         9.3624959298       12.3182688378       11.1831004973
  H         7.9610567767        4.9956301492        7.9494716860
  H         8.2061813206        6.7709080756        7.3592748462
  H        11.9437327014        9.0038426716       11.9303868132
  H        11.9919170552       10.9048164660        9.3597116650
  C        14.6067621935       10.4506984321        5.5671847750
  H        20.1958347942        9.6903447431        8.3093723000
  H        10.9013098356        5.4763296092        9.6306711973
  H        15.2477881156       10.1620215497        4.7839918811
  H        13.6909047698       10.1514992914        5.2178297840
  H        14.6206924623       11.5158025475        5.7488646351
  H         9.8376951834        9.9480828022       10.7559869562
      57
 i =      379, time =      189.500, E =      -287.9709243627
  C        17.3996817809       10.2538965599        6.3279625469
  C        16.4029896233        9.9146492902        7.2713242337
  C        16.7720088653        9.5036093472        8.5934427766
  C        18.1507036537        9.4572287568        8.9100731053
  C        19.1736437003        9.7307318061        7.9085436759
  C        18.7631466562       10.0963450188        6.6124553573
  C        15.7553785791        9.2108300054        9.5708562285
  C        14.3275661776        9.3950702896        9.2578526548
  C        13.9354485695       10.0568844435        7.9121771899
  C        14.9761167211        9.6720941381        6.8425936901
  C        13.4472274644        8.9231877337       10.1865256744
  C        11.9105457030        8.8987469199        9.9705904901
  C        11.6106947860        9.9857549734        8.8843523170
  C        12.4421334531        9.6554678205        7.5876971868
  C        11.3915268398        7.4705358939        9.4580833909
  C        10.2809727617        7.4471709072        8.5854060185
  C         9.5020122144        8.5467100695        8.2042014748
  C        10.0861843416        9.9597207634        8.6735688639
  N         9.3545884454       10.4906734544        9.9625997392
  C         9.6971173019       11.9534411953       10.1767233177
  O        11.2552249003        9.1351109709       11.2059742881
  O        11.9413554387        6.4528205725        9.9584852044
  C         9.6022339492        6.0528411217        8.5102683100
  O         9.9853747533        5.0778654144        9.3050783563
  O         8.5607493668        8.5201575304        7.4193593621
  O        13.8542634387        8.3761109872       11.2916715077
  O        14.9373408335        8.1867400102        6.6323927462
  O        16.1254989933        8.7070869214       10.7280527917
  O        18.6057975974        9.1916528326       10.1513771426
  N         8.4742693362        5.8584990139        7.9125708458
  C         7.8512177194       10.2868378927        9.9927298769
  H        17.0471693903       10.6530191765        5.3652820053
  H        19.5878551234       10.3262195990        5.8795834645
  H         9.8030315705       10.7384439353        7.9146802300
  H        15.8565630081        7.9418112097        6.6602396721
  H        14.0128586942       11.1779226924        8.0472372931
  H        11.9869547325       10.2076218367        6.7746845080
  H        12.3553256686        8.5957964794        7.4633027821
  H        17.7779473061        8.8502480479       10.7611312698
  H        15.0516841134        8.4088619147       11.2623443079
  H         7.3626342937       11.1684365931       10.4546114330
  H         7.5837192895       10.3371607045        8.9268060829
  H         7.6434680394        9.3151507005       10.4573072785
  H        10.7560008003       12.2485309503       10.1038292660
  H         9.1283978314       12.5544439024        9.4230685764
  H         9.3646943743       12.3104115890       11.1857153109
  H         7.9645092319        4.9866284572        7.9424633303
  H         8.2091902319        6.7697764377        7.3727696812
  H        11.9494008305        9.0149138309       11.9323356854
  H        11.9847130476       10.9077516372        9.3612076948
  C        14.6075674213       10.4506317446        5.5641325784
  H        20.1948178649        9.6930422445        8.3118758388
  H        10.9135648097        5.4683515651        9.6366358081
  H        15.2384932325       10.1598988872        4.7846667367
  H        13.6986105849       10.1599472779        5.2231319185
  H        14.6271562109       11.5113639915        5.7445626899
  H         9.8367452665        9.9405967186       10.7585804707
      57
 i =      380, time =      190.000, E =      -287.9711105134
  C        17.4013220734       10.2532913193        6.3248269671
  C        16.4036972383        9.9144724441        7.2670642373
  C        16.7712087994        9.5028232149        8.5934476828
  C        18.1535873844        9.4566462252        8.9087554807
  C        19.1721143138        9.7310166234        7.9114695453
  C        18.7624156252       10.0919476291        6.6120629185
  C        15.7557643565        9.2138321521        9.5708163992
  C        14.3257969691        9.3951755113        9.2592368049
  C        13.9357215175       10.0590202064        7.9110037947
  C        14.9751188937        9.6727951438        6.8423791038
  C        13.4475769546        8.9243059082       10.1877569025
  C        11.9090539644        8.8999581465        9.9729967003
  C        11.6124769228        9.9843861538        8.8849729844
  C        12.4414069435        9.6563708797        7.5854566506
  C        11.3929226087        7.4682438245        9.4590539743
  C        10.2836218425        7.4465671122        8.5837803556
  C         9.5003070246        8.5471939860        8.1999332519
  C        10.0886634294        9.9574213236        8.6735216113
  N         9.3516718181       10.4912155825        9.9635325884
  C         9.6985913899       11.9531085470       10.1791353860
  O        11.2527921871        9.1342994490       11.2078781384
  O        11.9421339641        6.4505476724        9.9568027513
  C         9.6022884110        6.0517210293        8.5103885700
  O         9.9866383447        5.0775542162        9.3086633849
  O         8.5608852751        8.5189467595        7.4182396592
  O        13.8559386722        8.3731834348       11.2911120301
  O        14.9361628346        8.1885026577        6.6301409307
  O        16.1237670764        8.7086012946       10.7267479902
  O        18.6067874558        9.1938393859       10.1514079102
  N         8.4748349986        5.8606486244        7.9120517763
  C         7.8485085032       10.2908856904        9.9910715296
  H        17.0511313942       10.6545205821        5.3670287127
  H        19.5900256964       10.3205209628        5.8776216712
  H         9.8033554300       10.7307960693        7.9299245191
  H        15.8656782123        7.9399968969        6.6628851765
  H        14.0172537929       11.1699606210        8.0382051134
  H        11.9879354298       10.2211432066        6.7706247481
  H        12.3690916328        8.5985983929        7.4666819434
  H        17.7873231246        8.8527897882       10.7606369903
  H        15.0610987190        8.4104605701       11.2515765404
  H         7.3605974145       11.1743074797       10.4389371111
  H         7.5693649839       10.3475728419        8.9201755938
  H         7.6374459384        9.3325519240       10.4602091640
  H        10.7582327965       12.2635591742       10.1122289224
  H         9.1291901319       12.5465403410        9.4265704874
  H         9.3669576691       12.3010732977       11.1869194769
  H         7.9677451642        4.9770549721        7.9355227430
  H         8.2115173194        6.7649423303        7.3876592847
  H        11.9531556203        9.0258213825       11.9323896647
  H        11.9765647463       10.9109930313        9.3615027523
  C        14.6087295559       10.4505237056        5.5614780678
  H        20.1932626469        9.6956197385        8.3129136221
  H        10.9264314288        5.4591326096        9.6438780035
  H        15.2326792418       10.1573492144        4.7818977046
  H        13.6983397693       10.1664557998        5.2264403961
  H        14.6338909425       11.5084223577        5.7401863777
  H         9.8347249981        9.9345213671       10.7596205604
      57
 i =      381, time =      190.500, E =      -287.9732396956
  C        17.4027352666       10.2526584439        6.3217001372
  C        16.4045721277        9.9143147324        7.2628024571
  C        16.7704233621        9.5021456752        8.5933255578
  C        18.1567204623        9.4560992905        8.9073857981
  C        19.1702669678        9.7312886013        7.9145396289
  C        18.7620473078       10.0876103982        6.6118149997
  C        15.7559406995        9.2168204745        9.5706709415
  C        14.3243765282        9.3954259221        9.2604040990
  C        13.9359702962       10.0610383655        7.9100443941
  C        14.9740433744        9.6734621685        6.8420195174
  C        13.4477328228        8.9252229886       10.1890238164
  C        11.9078476398        8.9010563824        9.9750701349
  C        11.6142025681        9.9827958266        8.8857987944
  C        12.4407729168        9.6575947532        7.5835821698
  C        11.3945293449        7.4662018100        9.4602374681
  C        10.2860174933        7.4452900733        8.5821775961
  C         9.4991028184        8.5479969852        8.1958301095
  C        10.0909832625        9.9553107187        8.6733908439
  N         9.3490050163       10.4917484901        9.9646639211
  C         9.6999127226       11.9530031607       10.1815954070
  O        11.2504596453        9.1334822311       11.2099895147
  O        11.9428460215        6.4482534413        9.9550655317
  C         9.6026894876        6.0507019055        8.5108599730
  O         9.9880610744        5.0773581305        9.3122554460
  O         8.5607666273        8.5177656354        7.4170200086
  O        13.8575762113        8.3702342033       11.2907070055
  O        14.9348555733        8.1904744581        6.6278843570
  O        16.1220036373        8.7101249455       10.7254459774
  O        18.6075294900        9.1958946339       10.1516238176
  N         8.4751841782        5.8631832978        7.9111381441
  C         7.8458875804       10.2951344491        9.9891376730
  H        17.0561424578       10.6552218123        5.3691864106
  H        19.5893416886       10.3143409150        5.8770670415
  H         9.8035780713       10.7217971676        7.9450768129
  H        15.8756607265        7.9371742720        6.6652839670
  H        14.0212308671       11.1606090371        8.0288303991
  H        11.9894197522       10.2344322042        6.7656671123
  H        12.3831591423        8.5993229110        7.4682264631
  H        17.8004871615        8.8575483209       10.7561789434
  H        15.0695395268        8.4127447257       11.2403416595
  H         7.3591616490       11.1789174657       10.4242233877
  H         7.5542199709       10.3567412830        8.9144940629
  H         7.6306732863        9.3499806419       10.4630858078
  H        10.7598314637       12.2767163749       10.1202348584
  H         9.1306854026       12.5377768521        9.4308760735
  H         9.3691486524       12.2904090982       11.1869275109
  H         7.9711629839        4.9677279866        7.9286071460
  H         8.2128633145        6.7569785800        7.4033915057
  H        11.9548801979        9.0365514258       11.9304979886
  H        11.9675530944       10.9144683814        9.3605686368
  C        14.6102531501       10.4503706845        5.5592485503
  H        20.1912241776        9.6980702789        8.3125086701
  H        10.9394794181        5.4488374987        9.6521115894
  H        15.2305710343       10.1542177689        4.7754241472
  H        13.6897642150       10.1709751996        5.2276753798
  H        14.6409277959       11.5072470816        5.7357709989
  H         9.8314988486        9.9300166161       10.7589884991
      57
 i =      382, time =      191.000, E =      -287.9763326545
  C        17.4039165338       10.2519915823        6.3186499898
  C        16.4055955160        9.9141690558        7.2586275385
  C        16.7696901076        9.5015956217        8.5930514753
  C        18.1600116603        9.4555951017        8.9059940483
  C        19.1681402636        9.7315456622        7.9176816534
  C        18.7620455145       10.0833897987        6.6117177440
  C        15.7558859548        9.2197537323        9.5704139437
  C        14.3233394750        9.3958355840        9.2613194579
  C        13.9361876803       10.0628550203        7.9093064581
  C        14.9729161408        9.6740829189        6.8415053529
  C        13.4476810853        8.9259135963       10.1903346350
  C        11.9069542230        8.9020173407        9.9767844014
  C        11.6158312124        9.9810123376        8.8868131431
  C        12.4402402326        9.6591597999        7.5820730164
  C        11.3963042059        7.4644499751        9.4615990096
  C        10.2881189743        7.4433716416        8.5806137962
  C         9.4984553286        8.5490831711        8.1919800363
  C        10.0931151200        9.9533646549        8.6732315424
  N         9.3466373322       10.4922487745        9.9659743395
  C         9.7010972627       11.9531018317       10.1840718822
  O        11.2482550911        9.1326688412       11.2122739263
  O        11.9434949181        6.4459549756        9.9533038673
  C         9.6034692720        6.0497933718        8.5116972227
  O         9.9896294152        5.0772782970        9.3158094255
  O         8.5603791206        8.5166344575        7.4157034595
  O        13.8591466142        8.3673083255       11.2904481773
  O        14.9335205436        8.1926020392        6.6256529517
  O        16.1202379858        8.7116376621       10.7241632270
  O        18.6080483623        9.1978031216       10.1520075549
  N         8.4753092077        5.8659420116        7.9098971311
  C         7.8433898323       10.2995710739        9.9868807881
  H        17.0619994936       10.6552443342        5.3713451845
  H        19.5858627446       10.3077611557        5.8779331793
  H         9.8035103834       10.7122901303        7.9591609154
  H        15.8850025846        7.9337723478        6.6673629711
  H        14.0247509383       11.1507947194        8.0194212237
  H        11.9915563657       10.2468797668        6.7603242718
  H        12.3971928316        8.5979279802        7.4678212636
  H        17.8168828319        8.8642837309       10.7481501383
  H        15.0769682469        8.4156250735       11.2289596533
  H         7.3582217970       11.1825774545       10.4109436860
  H         7.5388028783       10.3643976227        8.9102398687
  H         7.6230949830        9.3665691903       10.4661553444
  H        10.7605958363       12.2876452080       10.1276973083
  H         9.1326685944       12.5285808293        9.4357130912
  H         9.3710761155       12.2787683266       11.1860646582
  H         7.9750762096        4.9595577253        7.9217776530
  H         8.2128475411        6.7468364543        7.4190645192
  H        11.9545966189        9.0469234582       11.9268157151
  H        11.9579059043       10.9180720955        9.3584225696
  C        14.6120640990       10.4501467473        5.5574380507
  H        20.1888347820        9.7003512510        8.3107289335
  H        10.9521178390        5.4378138393        9.6609263376
  H        15.2320295730       10.1505310214        4.7654898952
  H        13.6737606208       10.1737145058        5.2270842162
  H        14.6481890443       11.5079715200        5.7313900109
  H         9.8270441793        9.9272091063       10.7567035990
      57
 i =      383, time =      191.500, E =      -287.9791404406
  C        17.4049037474       10.2512647301        6.3156651105
  C        16.4067721043        9.9140242320        7.2545131586
  C        16.7690268158        9.5011748710        8.5925968313
  C        18.1634543168        9.4551266013        8.9045733034
  C        19.1657199185        9.7317933064        7.9209047245
  C        18.7623898947       10.0792240366        6.6117815325
  C        15.7555832624        9.2226702670        9.5700361289
  C        14.3226816723        9.3964250239        9.2619806564
  C        13.9363722358       10.0644324911        7.9087731578
  C        14.9717345034        9.6746616602        6.8408170440
  C        13.4474148063        8.9263757264       10.1917292112
  C        11.9063704949        8.9028454206        9.9781680064
  C        11.6173665992        9.9790177073        8.8880205318
  C        12.4398021217        9.6611000291        7.5808809652
  C        11.3982483619        7.4629732530        9.4631362665
  C        10.2899498310        7.4408044832        8.5790637248
  C         9.4983838161        8.5504394175        8.1883562239
  C        10.0950945356        9.9514968914        8.6730978847
  N         9.3445425546       10.4927130069        9.9674676598
  C         9.7021949067       11.9533724212       10.1865982052
  O        11.2461367257        9.1318478583       11.2147449811
  O        11.9441030053        6.4436084584        9.9515041922
  C         9.6046670436        6.0489807923        8.5129251757
  O         9.9913678178        5.0773090117        9.3193766692
  O         8.5597085891        8.5155429450        7.4142639823
  O        13.8606630169        8.3643715370       11.2903176815
  O        14.9322137978        8.1948887794        6.6234110966
  O        16.1184511338        8.7131612788       10.7228779429
  O        18.6084031233        9.1996110499       10.1525351808
  N         8.4752256994        5.8688249295        7.9083785997
  C         7.8409827517       10.3042874722        9.9842098240
  H        17.0686237091       10.6547419315        5.3731112433
  H        19.5797510235       10.3007290033        5.8801134115
  H         9.8029408388       10.7029276160        7.9715661716
  H        15.8926083495        7.9301091519        6.6691059603
  H        14.0278921886       11.1412677477        8.0100343394
  H        11.9945206397       10.2582572486        6.7549492784
  H        12.4112522673        8.5946088066        7.4654172896
  H        17.8360893277        8.8727790647       10.7370260722
  H        15.0835621729        8.4190708019       11.2174589007
  H         7.3576263939       11.1857486293       10.3991804503
  H         7.5231970253       10.3705255737        8.9076414441
  H         7.6144862756        9.3819904378       10.4696944524
  H        10.7604310345       12.2963544197       10.1346790867
  H         9.1349272327       12.5191795253        9.4408751367
  H         9.3725877418       12.2662287125       11.1847252375
  H         7.9798222859        4.9531089779        7.9149204537
  H         8.2110467184        6.7354674623        7.4340975767
  H        11.9524928091        9.0570288126       11.9215803054
  H        11.9476139873       10.9218089950        9.3550633077
  C        14.6140914405       10.4498045956        5.5559348860
  H        20.1862039681        9.7024813652        8.3076384694
  H        10.9641359808        5.4261474539        9.6701472469
  H        15.2365747530       10.1463536807        4.7524831545
  H        13.6517154840       10.1752071561        5.2251671631
  H        14.6557756794       11.5105656306        5.7269733407
  H         9.8212924351        9.9260434049       10.7528587072
      57
 i =      384, time =      192.000, E =      -287.9805473706
  C        17.4057086854       10.2504719608        6.3128259573
  C        16.4080711790        9.9138736470        7.2505559638
  C        16.7684719816        9.5008987911        8.5919467463
  C        18.1669381568        9.4547012429        8.9031592070
  C        19.1630624260        9.7320298715        7.9241201109
  C        18.7630355229       10.0751745047        6.6120255853
  C        15.7550259935        9.2255202156        9.5695399454
  C        14.3224173350        9.3971965008        9.2623677405
  C        13.9365164770       10.0656825300        7.9084455220
  C        14.9705314995        9.6751840570        6.8399552099
  C        13.4469382089        8.9265930030       10.1932022259
  C        11.9061120776        8.9035190549        9.9792073067
  C        11.6187646814        9.9768507499        8.8893879915
  C        12.4394681038        9.6633715372        7.5799980635
  C        11.4003057202        7.4617996849        9.4648016073
  C        10.2914787822        7.4376540433        8.5775515842
  C         9.4989057086        8.5520118539        8.1850354589
  C        10.0968977725        9.9496771939        8.6730459361
  N         9.3427530271       10.4931298714        9.9690951372
  C         9.7032190107       11.9537697814       10.1891312357
  O        11.2441190674        9.1310327766       11.2173336634
  O        11.9446740662        6.4412420649        9.9497066630
  C         9.6062807351        6.0482776008        8.5145294775
  O         9.9932483950        5.0774421936        9.3229004966
  O         8.5587642424        8.5145144427        7.4127220423
  O        13.8620918719        8.3614772457       11.2903024178
  O        14.9310149245        8.1972747382        6.6211911630
  O        16.1166770720        8.7146730551       10.7216041952
  O        18.6086627796        9.2013194864       10.1531497183
  N         8.4749671735        5.8716439131        7.9066838348
  C         7.8387069472       10.3092214667        9.9811269095
  H        17.0757368743       10.6538855198        5.3740238050
  H        19.5714763108       10.2934343186        5.8833278120
  H         9.8016687296       10.6946340959        7.9813294899
  H        15.8973838633        7.9265542947        6.6704439891
  H        14.0306458110       11.1330842630        8.0010013226
  H        11.9983724851       10.2680392635        6.7500075864
  H        12.4249810950        8.5898610313        7.4610634266
  H        17.8567807637        8.8824158863       10.7238917243
  H        15.0892944348        8.4229460679       11.2062209501
  H         7.3572450997       11.1888032463       10.3893621263
  H         7.5079222619       10.3749360089        8.9068953232
  H         7.6049092902        9.3955833919       10.4738236411
  H        10.7593200789       12.3026096205       10.1410322201
  H         9.1371540153       12.5101050892        9.4459657838
  H         9.3734724696       12.2532530058       11.1833933005
  H         7.9855046724        4.9489909641        7.9081374806
  H         8.2070275243        6.7243602229        7.4473867048
  H        11.9489449049        9.0666458073       11.9153188388
  H        11.9369810917       10.9255872824        9.3505977632
  C        14.6161869007       10.4493023293        5.5546435874
  H        20.1835439188        9.7044115721        8.3033994392
  H        10.9749912209        5.4142825039        9.6793383900
  H        15.2433835889       10.1419706365        4.7374262718
  H        13.6260860926       10.1760316762        5.2225790813
  H        14.6635489068       11.5147830454        5.7225593480
  H         9.8143932552        9.9264303184       10.7477581187
      57
 i =      385, time =      192.500, E =      -287.9801734795
  C        17.4063720141       10.2495877748        6.3101317036
  C        16.4094928402        9.9137073302        7.2467407497
  C        16.7680455168        9.5007715493        8.5910754013
  C        18.1704455906        9.4543136994        8.9017516606
  C        19.1601602421        9.7322607792        7.9273239982
  C        18.7639322156       10.0711890996        6.6124803357
  C        15.7542016404        9.2283320911        9.5689168218
  C        14.3225398661        9.3981665391        9.2624818570
  C        13.9366182016       10.0665639115        7.9083118469
  C        14.9693085526        9.6756511723        6.8389021171
  C        13.4462527823        8.9265617774       10.1947822596
  C        11.9061787510        8.9040388954        9.9799272070
  C        11.6200215949        9.9744951232        8.8909130067
  C        12.4392400294        9.6659644695        7.5793892412
  C        11.4024739271        7.4609149257        9.4665896869
  C        10.2927249079        7.4339160058        8.5760622075
  C         9.5000281230        8.5537823847        8.1819897874
  C        10.0985520353        9.9478325072        8.6731192042
  N         9.3412393856       10.4935070675        9.9708393836
  C         9.7042063106       11.9542530022       10.1916952627
  O        11.2421531235        9.1302146681       11.2200289871
  O        11.9452279196        6.4388230066        9.9479026804
  C         9.6083311921        6.0476785913        8.5165229803
  O         9.9952887907        5.0776683843        9.3264192080
  O         8.5575424928        8.5135434753        7.4110641934
  O        13.8634397174        8.3585997577       11.2903865168
  O        14.9299495383        8.1997667770        6.6189651626
  O        16.1149020466        8.7161917410       10.7203195945
  O        18.6089305865        9.2029891226       10.1537871342
  N         8.4745789676        5.8742962769        7.9048749730
  C         7.8365367190       10.3144218143        9.9775810949
  H        17.0832486046       10.6528196786        5.3736964242
  H        19.5614715702       10.2859094006        5.8872464627
  H         9.7995083547       10.6879832963        7.9879307211
  H        15.8987267007        7.9233038464        6.6713620913
  H        14.0330895619       11.1269793281        7.9923857267
  H        12.0032125308       10.2760726727        6.7457528888
  H        12.4383975208        8.5842428158        7.4547748422
  H        17.8777353793        8.8926280393       10.7098599610
  H        15.0943014623        8.4272023841       11.1953278646
  H         7.3569489596       11.1921751160       10.3815758008
  H         7.4930466347       10.3776241605        8.9080087341
  H         7.5942441466        9.4072822667       10.4786762916
  H        10.7573208795       12.3064400347       10.1467980702
  H         9.1390940908       12.5016391758        9.4507169909
  H         9.3735598261       12.2399686572       11.1825329038
  H         7.9922547698        4.9474562424        7.9013562154
  H         8.2002946819        6.7147800883        7.4582401079
  H        11.9443926682        9.0758227110       11.9085354989
  H        11.9260388092       10.9294276515        9.3450533289
  C        14.6182604680       10.4485960733        5.5534184405
  H        20.1810070285        9.7061472482        8.2980965512
  H        10.9845010624        5.4023539101        9.6883315098
  H        15.2516460303       10.1376074271        4.7211337181
  H        13.5988063641       10.1767919701        5.2199067236
  H        14.6715602310       11.5203130581        5.7180482588
  H         9.8063973897        9.9281692735       10.7417079199
      57
 i =      386, time =      193.000, E =      -287.9783761424
  C        17.4069269969       10.2485959064        6.3076051684
  C        16.4110234882        9.9135175006        7.2430900839
  C        16.7677715425        9.5007999451        8.5899653316
  C        18.1739239436        9.4539626854        8.9003669227
  C        19.1570347817        9.7324895243        7.9304792652
  C        18.7650104595       10.0672544180        6.6131824776
  C        15.7531065604        9.2311062780        9.5681618503
  C        14.3230414820        9.3993421168        9.2623242530
  C        13.9366749020       10.0670354754        7.9083656293
  C        14.9680792599        9.6760586063        6.8376487503
  C        13.4453691147        8.9262773239       10.1964786531
  C        11.9065724821        8.9043983410        9.9803433839
  C        11.6211190332        9.9719550208        8.8925777545
  C        12.4391277224        9.6688324314        7.5790338124
  C        11.4047313608        7.4603130986        9.4684793592
  C        10.2936933984        7.4296173619        8.5745980418
  C         9.5017467547        8.5557153147        8.1792184883
  C        10.1000612337        9.9459226269        8.6733459122
  N         9.3399842850       10.4938549057        9.9726575859
  C         9.7051744184       11.9547767549       10.1942899070
  O        11.2402043935        9.1293923440       11.2227874281
  O        11.9457782917        6.4363449362        9.9461017509
  C         9.6108145493        6.0471890241        8.5188973099
  O         9.9974865746        5.0779753494        9.3299349506
  O         8.5560533078        8.5126351110        7.4092962402
  O        13.8646984982        8.3557415744       11.2905554601
  O        14.9290358364        8.2023538074        6.6167262041
  O        16.1131303396        8.7177216923       10.7190130210
  O        18.6093334857        9.2046752306       10.1543552490
  N         8.4741188694        5.8766745107        7.9030250405
  C         7.8344651190       10.3198731726        9.9735735934
  H        17.0910200515       10.6516681841        5.3717985970
  H        19.5503676037       10.2782867065        5.8914066706
  H         9.7963540217       10.6834432376        7.9909426947
  H        15.8962805369        7.9205095311        6.6718429798
  H        14.0352680657       11.1236127919        7.9843179682
  H        12.0090604296       10.2821844322        6.7424115177
  H        12.4513758770        8.5784524778        7.4466386097
  H        17.8970825886        8.9025723367       10.6965064341
  H        15.0986533248        8.4317491465       11.1849782558
  H         7.3566444038       11.1962141958       10.3759672606
  H         7.4787538380       10.3785647687        8.9108737008
  H         7.5825277807        9.4170913392       10.4842435057
  H        10.7545829019       12.3078461979       10.1519587979
  H         9.1404843440       12.4941327268        9.4548288211
  H         9.3726840839       12.2266224885       11.1825983872
  H         8.0000399852        4.9485809191        7.8945801437
  H         8.1904442659        6.7080032141        7.4659462074
  H        11.9394135320        9.0845163421       11.9018908700
  H        11.9149260827       10.9333203604        9.3385107029
  C        14.6202174470       10.4476611118        5.5521314766
  H        20.1787690931        9.7076723900        8.2918584189
  H        10.9924062930        5.3906077925        9.6968882144
  H        15.2604714284       10.1335438451        4.7046033745
  H        13.5718984211       10.1780032208        5.2176746909
  H        14.6797719951       11.5266952331        5.7133715701
  H         9.7974844149        9.9309705779       10.7351724795
      57
 i =      387, time =      193.500, E =      -287.9761998651
  C        17.4074071054       10.2474815593        6.3052567622
  C        16.4126506451        9.9132970275        7.2396179703
  C        16.7676708997        9.5009899414        8.5886002845
  C        18.1773260988        9.4536455343        8.8990232615
  C        19.1537076168        9.7327205679        7.9335523840
  C        18.7661915462       10.0633495288        6.6141758483
  C        15.7517397976        9.2338486375        9.5672664922
  C        14.3239099262        9.4007293927        9.2619008590
  C        13.9366864057       10.0670777895        7.9086017578
  C        14.9668554212        9.6764032704        6.8361850192
  C        13.4443016481        8.9257363599       10.1982987968
  C        11.9072940061        8.9045917901        9.9804751058
  C        11.6220407743        9.9692309047        8.8943649310
  C        12.4391453328        9.6719237295        7.5789158197
  C        11.4070615722        7.4599829333        9.4704533704
  C        10.2943935950        7.4247813965        8.5731611621
  C         9.5040503951        8.5577756875        8.1767088269
  C        10.1014239023        9.9439253813        8.6737335915
  N         9.3389618722       10.4941908797        9.9745004148
  C         9.7061305039       11.9552984555       10.1969201903
  O        11.2382323144        9.1285625776       11.2255656560
  O        11.9463394403        6.4338004446        9.9443095244
  C         9.6137194799        6.0468159428        8.5216402148
  O         9.9998408403        5.0783494436        9.3334548875
  O         8.5543097612        8.5117930827        7.4074259655
  O        13.8658622812        8.3529000280       11.2907959281
  O        14.9282703246        8.2050344988        6.6144634919
  O        16.1113641176        8.7192700295       10.7176714978
  O        18.6100163645        9.2064435052       10.1547478597
  N         8.4736471226        5.8787169339        7.9011891101
  C         7.8324764363       10.3255562055        9.9691233601
  H        17.0989571209       10.6505079884        5.3681034269
  H        19.5388720585       10.2707074407        5.8952698153
  H         9.7921980258       10.6812099346        7.9902054838
  H        15.8899999908        7.9182305594        6.6718861446
  H        14.0372162003       11.1233898480        7.9768869670
  H        12.0158969648       10.2863010540        6.7401187406
  H        12.4638048690        8.5732050969        7.4367590934
  H        17.9126880748        8.9113058217       10.6855935121
  H        15.1024120234        8.4364969152       11.1753570536
  H         7.3562824567       11.2011916500       10.3726139003
  H         7.4651626830       10.3777640135        8.9152618029
  H         7.5698486185        9.4252386001       10.4904166936
  H        10.7513312996       12.3068733438       10.1565123798
  H         9.1411046662       12.4878779485        9.4580610657
  H         9.3707100266       12.2134198180       11.1839746533
  H         8.0087356630        4.9522089092        7.8878094552
  H         8.1772094091        6.7049405693        7.4700578476
  H        11.9346383484        9.0927090153       11.8960804638
  H        11.9037653606       10.9372642027        9.3310508235
  C        14.6219869471       10.4464880521        5.5506669005
  H        20.1769832465        9.7089722922        8.2848042882
  H        10.9985006324        5.3792577320        9.7048093977
  H        15.2690387808       10.1300295935        4.6887535810
  H        13.5470547545       10.1800746005        5.2162870472
  H        14.6881496977       11.5334039853        5.7084491526
  H         9.7878834286        9.9344618314       10.7287094992
      57
 i =      388, time =      194.000, E =      -287.9750223318
  C        17.4078403466       10.2462412408        6.3031007761
  C        16.4143502755        9.9130412420        7.2363574526
  C        16.7677614964        9.5013452077        8.5869762687
  C        18.1805831166        9.4533607813        8.8977514317
  C        19.1502278416        9.7329574483        7.9364895300
  C        18.7673833457       10.0594781064        6.6155003541
  C        15.7501140821        9.2365488258        9.5662247800
  C        14.3251220147        9.4023227443        9.2612255195
  C        13.9366554528       10.0666973268        7.9090147918
  C        14.9656567916        9.6766806638        6.8345113320
  C        13.4430766937        8.9249415082       10.2002330532
  C        11.9083376087        8.9046128501        9.9803434529
  C        11.6227656749        9.9663415504        8.8962441036
  C        12.4393111002        9.6751618220        7.5790258938
  C        11.4094353461        7.4599099800        9.4724831613
  C        10.2948330578        7.4194657333        8.5717636275
  C         9.5069040407        8.5599128936        8.1744590109
  C        10.1026207999        9.9418550484        8.6742640567
  N         9.3381470440       10.4945359727        9.9762989074
  C         9.7070609983       11.9557771942       10.1995766240
  O        11.2362101580        9.1277263550       11.2283032160
  O        11.9469213002        6.4312019667        9.9425418275
  C         9.6170067386        6.0465704408        8.5247144887
  O        10.0023327788        5.0787738958        9.3369636045
  O         8.5523408963        8.5110266389        7.4054767398
  O        13.8669179859        8.3500897330       11.2910941901
  O        14.9276339800        8.2077970572        6.6121789380
  O        16.1096172204        8.7208342122       10.7162907808
  O        18.6111137995        9.2083457905       10.1548603915
  N         8.4732225482        5.8804072893        7.8994108913
  C         7.8305616276       10.3314081276        9.9643012068
  H        17.1069557893       10.6493656819        5.3625440357
  H        19.5278114640       10.2633688618        5.8982307666
  H         9.7871788053       10.6811985261        7.9858534586
  H        15.8801979241        7.9164472200        6.6715099536
  H        14.0389362654       11.1264048640        7.9701993948
  H        12.0236111517       10.2884160994        6.7389343415
  H        12.4754911168        8.5692146720        7.4253286685
  H        17.9224003658        8.9178796974       10.6788594202
  H        15.1056047805        8.4413223617       11.1667071321
  H         7.3558716954       11.2072362869       10.3715419740
  H         7.4524286904       10.3752636336        8.9207973667
  H         7.5564415453        9.4320744590       10.4969516909
  H        10.7478832598       12.3036137606       10.1604370457
  H         9.1407982544       12.4831362803        9.4602391558
  H         9.3675636272       12.2006169602       11.1869225444
  H         8.0180590854        4.9579138102        7.8810924820
  H         8.1606528626        6.7059537445        7.4704591234
  H        11.9307191943        9.1003465973       11.8918093360
  H        11.8927490246       10.9412295554        9.3228100199
  C        14.6235069559       10.4450903109        5.5489374837
  H        20.1757790167        9.7100233735        8.2770940929
  H        11.0025832807        5.3685676819        9.7118751334
  H        15.2765782844       10.1272897481        4.6744835517
  H        13.5257802848       10.1832907170        5.2160367434
  H        14.6965989289       11.5398404712        5.7032364527
  H         9.7779407691        9.9381738726       10.7230004122
      57
 i =      389, time =      194.500, E =      -287.9757815503
  C        17.4082497765       10.2448822954        6.3011452330
  C        16.4160902717        9.9127480980        7.2333479258
  C        16.7680546829        9.5018650633        8.5851021507
  C        18.1836156631        9.4531069069        8.8965895879
  C        19.1466661799        9.7332031994        7.9392273588
  C        18.7684906215       10.0556594127        6.6171841631
  C        15.7482562590        9.2391882307        9.5650326875
  C        14.3266412762        9.4041055036        9.2603220356
  C        13.9365885745       10.0659335617        7.9095964510
  C        14.9645074678        9.6768869064        6.8326379932
  C        13.4417314401        8.9239033143       10.2022583755
  C        11.9096880739        8.9044573577        9.9799751374
  C        11.6232734273        9.9633198496        8.8981755074
  C        12.4396444437        9.6784557346        7.5793580483
  C        11.4118162998        7.4600727338        9.4745332120
  C        10.2950231933        7.4137573754        8.5704239681
  C         9.5102480023        8.5620653589        8.1724674796
  C        10.1036213689        9.9397562022        8.6748945927
  N         9.3375118185       10.4949128456        9.9779735938
  C         9.7079330307       11.9561780971       10.2022422578
  O        11.2341265098        9.1268867149       11.2309363777
  O        11.9475305962        6.4285760267        9.9408199754
  C         9.6206114765        6.0464642015        8.5280620504
  O        10.0049306214        5.0792296428        9.3404322235
  O         8.5501898865        8.5103472820        7.4034834147
  O        13.8678501488        8.3473348461       11.2914361196
  O        14.9270885916        8.2106247416        6.6098814625
  O        16.1079103047        8.7224055809       10.7148732684
  O        18.6127103711        9.2104073243       10.1546235750
  N         8.4728940719        5.8817904471        7.8977140194
  C         7.8287129971       10.3373416258        9.9592204084
  H        17.1149245517       10.6482084081        5.3552451863
  H        19.5180207547       10.2564813962        5.8997062646
  H         9.7815760624       10.6830298570        7.9783430613
  H        15.8675779671        7.9150425289        6.6707602392
  H        14.0404037927       11.1323821588        7.9643527858
  H        12.0320078360       10.2886293254        6.7388198838
  H        12.4862071700        8.5671087057        7.4126180483
  H        17.9247426407        8.9216389246       10.6774835624
  H        15.1082362395        8.4460816529       11.1592852126
  H         7.3554812356       11.2143172225       10.3726763791
  H         7.4406927350       10.3711613515        8.9269699680
  H         7.5426502421        9.4380539411       10.5035065230
  H        10.7446250867       12.2982323034       10.1637133773
  H         9.1395083419       12.4800825612        9.4613033955
  H         9.3632579738       12.1884734201       11.1915235509
  H         8.0275968240        4.9649934584        7.8745042159
  H         8.1412387167        6.7107041488        7.4674611343
  H        11.9282091250        9.1073684362       11.8896596620
  H        11.8821058078       10.9451634404        9.3139686920
  C        14.6247296248       10.4435006989        5.5468866099
  H        20.1752353902        9.7108005845        8.2689150774
  H        11.0045044348        5.3588012327        9.7178809485
  H        15.2824387158       10.1254909747        4.6625699552
  H        13.5092770124       10.1878097362        5.2170964222
  H        14.7049900929       11.5454014739        5.6977235665
  H         9.7680756859        9.9415815174       10.7187732399
      57
 i =      390, time =      195.000, E =      -287.9783030267
  C        17.4086575709       10.2434068693        6.2993674665
  C        16.4178519124        9.9124148783        7.2305965803
  C        16.7685570073        9.5025498484        8.5829783014
  C        18.1863738592        9.4528791387        8.8955681206
  C        19.1430713338        9.7334630368        7.9417288856
  C        18.7694385476       10.0518835894        6.6192547476
  C        15.7461854500        9.2417722774        9.5636746006
  C        14.3284357104        9.4060708594        9.2592136253
  C        13.9364952570       10.0648477323        7.9103412692
  C        14.9634212215        9.6770219477        6.8305637449
  C        13.4402971245        8.9226289889       10.2043625146
  C        11.9113358613        8.9041225260        9.9793982478
  C        11.6235523599        9.9601769351        8.9001342129
  C        12.4401679994        9.6817442815        7.5799129493
  C        11.4141904597        7.4604436812        9.4765867412
  C        10.2949826757        7.4077044874        8.5691502133
  C         9.5140375356        8.5641880608        8.1707086017
  C        10.1043997582        9.9376721530        8.6755712188
  N         9.3370202012       10.4953461720        9.9794618067
  C         9.7087063593       11.9564796811       10.2049253046
  O        11.2319663641        9.1260389091       11.2334373229
  O        11.9481775747        6.4259311176        9.9391487365
  C         9.6244870526        6.0465064076        8.5316445633
  O        10.0076208531        5.0797016810        9.3438613569
  O         8.5478874753        8.5097600619        7.4014672056
  O        13.8686530588        8.3446350898       11.2918118781
  O        14.9265710557        8.2135301304        6.6075597627
  O        16.1062491233        8.7239882574       10.7134118044
  O        18.6148243973        9.2126370524       10.1540283909
  N         8.4726934212        5.8829807894        7.8960845804
  C         7.8269031727       10.3433232607        9.9539700585
  H        17.1228781853       10.6469336060        5.3464365296
  H        19.5101201580       10.2501574412        5.8992484964
  H         9.7757143097       10.6861192026        7.9683083287
  H        15.8530753354        7.9137821937        6.6697040079
  H        14.0415892244       11.1407756028        7.9593654496
  H        12.0409120223       10.2871536183        6.7396346364
  H        12.4958336507        8.5673471400        7.3988189334
  H        17.9195101245        8.9225052655       10.6816326536
  H        15.1103276986        8.4506739256       11.1532556868
  H         7.3552302822       11.2223259045       10.3758425193
  H         7.4299348122       10.3655640548        8.9332389456
  H         7.5287383738        9.4437402348       10.5097598002
  H        10.7419398587       12.2908996837       10.1663678666
  H         9.1372801091       12.4787491930        9.4613404341
  H         9.3578549199       12.1770968159       11.1977080096
  H         8.0369485317        4.9726027795        7.8680613947
  H         8.1195963175        6.7182849584        7.4617182557
  H        11.9274212376        9.1137930366       11.8899554806
  H        11.8719644039       10.9490331067        9.3046418543
  C        14.6256347562       10.4417484157        5.5444659409
  H        20.1753606806        9.7112889579        8.2603798023
  H        11.0042140806        5.3500933081        9.7227251597
  H        15.2861885271       10.1247073426        4.6534835189
  H        13.4982352346       10.1937238587        5.2195378106
  H        14.7132658656       11.5496011126        5.6918757343
  H         9.7586176244        9.9442054484       10.7166631893
      57
 i =      391, time =      195.500, E =      -287.9814223495
  C        17.4090823122       10.2418174478        6.2977312624
  C        16.4196201199        9.9120393847        7.2281007280
  C        16.7692717661        9.5034004298        8.5806041184
  C        18.1888156471        9.4526717962        8.8947174680
  C        19.1394898323        9.7337426945        7.9439644613
  C        18.7701717431       10.0481376005        6.6217276181
  C        15.7439205827        9.2443131302        9.5621288507
  C        14.3304737899        9.4082142290        9.2579242829
  C        13.9363871383       10.0635148055        7.9112450761
  C        14.9624094011        9.6770870661        6.8282840996
  C        13.4388047524        8.9211247268       10.2065332526
  C        11.9132738884        8.9036050916        9.9786401942
  C        11.6235930467        9.9569187952        8.9020993450
  C        12.4409073202        9.6849788862        7.5806992342
  C        11.4165519135        7.4609922342        9.4786333288
  C        10.2947322113        7.4013450889        8.5679487662
  C         9.5182312076        8.5662398503        8.1691497060
  C        10.1049289374        9.9356497598        8.6762335723
  N         9.3366382238       10.4958563364        9.9807115428
  C         9.7093299547       11.9566701699       10.2076426618
  O        11.2297266080        9.1251760728       11.2358000925
  O        11.9488725840        6.4232728083        9.9375281157
  C         9.6285897402        6.0467058007        8.5354285832
  O        10.0103940160        5.0801773620        9.3472595409
  O         8.5454613405        8.5092691824        7.3994471542
  O        13.8693230228        8.3419835759       11.2922147503
  O        14.9260009710        8.2165390791        6.6051962552
  O        16.1046353458        8.7255894716       10.7118973434
  O        18.6174007586        9.2150156436       10.1531265186
  N         8.4726404150        5.8841278568        7.8944914365
  C         7.8250992677       10.3493423457        9.9486361780
  H        17.1308787978       10.6453867826        5.3364456657
  H        19.5045179243       10.2444407409        5.8965881549
  H         9.7699494494       10.6897856236        7.9564742958
  H        15.8378429189        7.9123365106        6.6684271474
  H        14.0424514146       11.1508580594        7.9552332066
  H        12.0501339095       10.2842757529        6.7411614040
  H        12.5042812622        8.5702485016        7.3840966897
  H        17.9077264787        8.9209391687       10.6904907393
  H        15.1118969961        8.4550145150       11.1487504395
  H         7.3552785560       11.2310669278       10.3807996200
  H         7.4200704909       10.3585829864        8.9390383483
  H         7.5149501434        9.4496959350       10.5154039352
  H        10.7402004962       12.2817804541       10.1684428900
  H         9.1342503233       12.4790773208        9.4605526381
  H         9.3514722197       12.1665339144       11.2052613359
  H         8.0457049088        4.9798023556        7.8617620631
  H         8.0965147249        6.7274771026        7.4540649058
  H        11.9284044020        9.1196580360       11.8927546457
  H        11.8624230982       10.9527984224        9.2949220992
  C        14.6262144032       10.4398621380        5.5416414266
  H        20.1761045408        9.7114746901        8.2515687513
  H        11.0017229288        5.3425246036        9.7263589079
  H        15.2875510316       10.1249470075        4.6475000366
  H        13.4930470531       10.2010679773        5.2233621290
  H        14.7213925151       11.5520508434        5.6856651402
  H         9.7498243151        9.9456476264       10.7171809719
      57
 i =      392, time =      196.000, E =      -287.9838719956
  C        17.4095370203       10.2401255091        6.2962009323
  C        16.4213721340        9.9116221988        7.2258648342
  C        16.7701950852        9.5044132519        8.5779926664
  C        18.1908909561        9.4524799942        8.8940736581
  C        19.1359882264        9.7340463225        7.9458972190
  C        18.7706536847       10.0444309112        6.6245862482
  C        15.7414941356        9.2468126369        9.5603777934
  C        14.3327126194        9.4105201961        9.2564859359
  C        13.9362779435       10.0620236272        7.9122991124
  C        14.9614878041        9.6770842084        6.8258055205
  C        13.4372941650        8.9194046061       10.2087450774
  C        11.9154857325        8.9029041569        9.9777319205
  C        11.6233872812        9.9535672141        8.9040414500
  C        12.4418857884        9.6881041347        7.5817284976
  C        11.4188873126        7.4616820121        9.4806556696
  C        10.2942957320        7.3947473811        8.5668311161
  C         9.5227650823        8.5681704536        8.1677635306
  C        10.1051796047        9.9337456335        8.6768175078
  N         9.3363399682       10.4964517595        9.9816788368
  C         9.7097422127       11.9567448903       10.2104015997
  O        11.2274312057        9.1242953599       11.2380255231
  O        11.9496217829        6.4206206177        9.9359635555
  C         9.6328545652        6.0470686152        8.5393615712
  O        10.0132261519        5.0806434418        9.3506217498
  O         8.5429506816        8.5088816728        7.3974527190
  O        13.8698535498        8.3393842093       11.2926389902
  O        14.9252897011        8.2196703247        6.6027822600
  O        16.1030771344        8.7272092623       10.7103286643
  O        18.6203182864        9.2174907867       10.1520174752
  N         8.4727466056        5.8853833448        7.8929059445
  C         7.8232763810       10.3553736431        9.9433295894
  H        17.1389711600       10.6433869242        5.3257241584
  H        19.5014002518       10.2393324818        5.8917018535
  H         9.7646684445       10.6933161173        7.9436481526
  H        15.8232547321        7.9103122235        6.6670375415
  H        14.0429391946       11.1617545271        7.9519652657
  H        12.0594171141       10.2803603046        6.7431109382
  H        12.5114350303        8.5759688741        7.3686771145
  H        17.8913383314        8.9177796511       10.7025019918
  H        15.1129498148        8.4590085433       11.1458986875
  H         7.3558101009       11.2402311074       10.3872245369
  H         7.4110326365       10.3503703052        8.9437794511
  H         7.5015857108        9.4564007888       10.5201334096
  H        10.7397475140       12.2710738810       10.1699816712
  H         9.1306513189       12.4809345154        9.4592408364
  H         9.3443144052       12.1568513525       11.2138056604
  H         8.0534392512        4.9856219241        7.8556271310
  H         8.0729857662        6.7369371191        7.4454245021
  H        11.9309270242        9.1249718286       11.8978290009
  H        11.8536126774       10.9563856396        9.2849407140
  C        14.6264663164       10.4378793239        5.5384094552
  H        20.1773594892        9.7113431672        8.2425885238
  H        10.9971250787        5.3361787908        9.7287640010
  H        15.2863838557       10.1261551979        4.6447505247
  H        13.4938786049       10.2097873506        5.2284898535
  H        14.7293098636       11.5524573649        5.6791113940
  H         9.7418980923        9.9456415377       10.7206341785
      57
 i =      393, time =      196.500, E =      -287.9850249980
  C        17.4100322829       10.2383410809        6.2947350226
  C        16.4230883162        9.9111645583        7.2238850557
  C        16.7713200819        9.5055848170        8.5751576561
  C        18.1925581437        9.4522990609        8.8936702696
  C        19.1326298123        9.7343775067        7.9474986521
  C        18.7708731122       10.0407736772        6.6277931277
  C        15.7389394470        9.2492766095        9.5584010040
  C        14.3351095524        9.4129748277        9.2549307081
  C        13.9361820026       10.0604624024        7.9134943349
  C        14.9606706146        9.6770167829        6.8231328765
  C        13.4358047379        8.9174823855       10.2109726584
  C        11.9179559953        8.9020187119        9.9767029967
  C        11.6229292854        9.9501409517        8.9059342155
  C        12.4431266966        9.6910786254        7.5830175469
  C        11.4211893321        7.4624739171        9.4826414753
  C        10.2936994827        7.3879729319        8.5658074606
  C         9.5275769132        8.5699330001        8.1665185281
  C        10.1051272695        9.9320082268        8.6772645693
  N         9.3361068171       10.4971283524        9.9823405959
  C         9.7098818999       11.9567063658       10.2132143801
  O        11.2251151301        9.1233935002       11.2401328380
  O        11.9504312420        6.4179927101        9.9344560552
  C         9.6372202540        6.0475986700        8.5433959906
  O        10.0160947032        5.0810889045        9.3539481520
  O         8.5403931666        8.5086042054        7.3955110090
  O        13.8702398408        8.3368360206       11.2930811573
  O        14.9243473182        8.2229487086        6.6003048226
  O        16.1015795870        8.7288498972       10.7087037276
  O        18.6234384553        9.2200059105       10.1508157069
  N         8.4730163024        5.8868837811        7.8912996791
  C         7.8214080942       10.3614122058        9.9381476931
  H        17.1472159025       10.6407373273        5.3147522269
  H        19.5006767364       10.2347540328        5.8848245416
  H         9.7602220054       10.6960552629        7.9305878560
  H        15.8106564816        7.9072945081        6.6656479409
  H        14.0430058787       11.1725857376        7.9495610696
  H        12.0685039119       10.2758201627        6.7451508355
  H        12.5172113608        8.5845065371        7.3527557404
  H        17.8725862655        8.9139903779       10.7158634106
  H        15.1134944446        8.4625812078       11.1447893007
  H         7.3570120784       11.2494797144       10.3947499507
  H         7.4027302730       10.3410799001        8.9469373566
  H         7.4889069017        9.4642518196       10.5237027238
  H        10.7408373420       12.2589558929       10.1710428065
  H         9.1267721372       12.4841319221        9.4577695456
  H         9.3366239741       12.1480805963       11.2228842983
  H         8.0598180975        4.9892365531        7.8496654811
  H         8.0499772832        6.7454466723        7.4366581051
  H        11.9345237450        9.1297426439       11.9047216017
  H        11.8456373075       10.9597114326        9.2748117976
  C        14.6263982414       10.4358341229        5.5347815491
  H        20.1789735190        9.7108815005        8.2335237797
  H        10.9905974824        5.3310962321        9.7299815939
  H        15.2826936976       10.1282130515        4.6451742562
  H        13.5006203830       10.2197815904        5.2347832711
  H        14.7369830025       11.5506559701        5.6722467654
  H         9.7349071021        9.9441085046       10.7270627660
      57
 i =      394, time =      197.000, E =      -287.9849731860
  C        17.4105713341       10.2364921813        6.2933072487
  C        16.4247325482        9.9106737624        7.2221720100
  C        16.7726235659        9.5068979210        8.5721465201
  C        18.1937671600        9.4521269795        8.8935419297
  C        19.1295109210        9.7347349274        7.9487314657
  C        18.7708394531       10.0372186060        6.6312535291
  C        15.7363196624        9.2516856591        9.5562004529
  C        14.3375949448        9.4155371718        9.2533083790
  C        13.9361145285       10.0589304603        7.9148072900
  C        14.9599795221        9.6768905003        6.8203007703
  C        13.4343918358        8.9153938662       10.2131653095
  C        11.9206411647        8.9009582643        9.9755934790
  C        11.6222213822        9.9466953803        8.9077327684
  C        12.4446366777        9.6938428065        7.5845707785
  C        11.4234295823        7.4633179445        9.4845599053
  C        10.2929790785        7.3811553218        8.5648984294
  C         9.5325510665        8.5714647585        8.1653939529
  C        10.1047553721        9.9304939616        8.6775209931
  N         9.3359305466       10.4978605198        9.9826893307
  C         9.7096942900       11.9565632229       10.2160640440
  O        11.2228462553        9.1224775204       11.2421303450
  O        11.9512974959        6.4154356381        9.9330202024
  C         9.6415791662        6.0482907002        8.5474425111
  O        10.0189440872        5.0814992322        9.3572047570
  O         8.5378532175        8.5084460988        7.3936696847
  O        13.8704744932        8.3343629857       11.2935354871
  O        14.9231078326        8.2263615016        6.5977767953
  O        16.1001618357        8.7304965268       10.7070384227
  O        18.6265981648        9.2224826379       10.1496404645
  N         8.4734434012        5.8887133857        7.8896672833
  C         7.8194891003       10.3674012314        9.9332268342
  H        17.1555803815       10.6372772468        5.3041227721
  H        19.5020164083       10.2306105472        5.8765081114
  H         9.7569510229       10.6974233584        7.9181023434
  H        15.8012850760        7.9029618959        6.6643749948
  H        14.0426153756       11.1824194519        7.9480394415
  H        12.0770466350       10.2711440198        6.7469141262
  H        12.5214958213        8.5955976765        7.3366747401
  H        17.8537566423        8.9105025754       10.7287417473
  H        15.1135428786        8.4656402625       11.1454747324
  H         7.3590394712       11.2583741781       10.4028961689
  H         7.3951690294       10.3309743317        8.9480738407
  H         7.4772704717        9.4734473952       10.5259026798
  H        10.7435876028       12.2457113759       10.1716882147
  H         9.1229753975       12.4884091454        9.4565465590
  H         9.3287525999       12.1403271270       11.2319062177
  H         8.0645925111        4.9900796847        7.8439507284
  H         8.0286229925        6.7519250748        7.4285974636
  H        11.9385320632        9.1339197775       11.9127428787
  H        11.8386652143       10.9626467822        9.2647493425
  C        14.6260304786       10.4337804791        5.5308279073
  H        20.1807476927        9.7100847772        8.2245457758
  H        10.9824980062        5.3273404157        9.7301068125
  H        15.2766841773       10.1309127799        4.6485055360
  H        13.5127820437       10.2307884938        5.2419717536
  H        14.7443165211       11.5466434120        5.6651956233
  H         9.7288630955        9.9411924568       10.7361389863
      57
 i =      395, time =      197.500, E =      -287.9840648655
  C        17.4111635699       10.2345781469        6.2918737867
  C        16.4262953890        9.9101513476        7.2207033281
  C        16.7740963824        9.5083522730        8.5689675039
  C        18.1944998600        9.4519606669        8.8937135032
  C        19.1266746317        9.7351203273        7.9495886981
  C        18.7705809052       10.0337681178        6.6349035244
  C        15.7336620326        9.2540558447        9.5537508776
  C        14.3401343759        9.4182022294        9.2516455945
  C        13.9360887412       10.0574941379        7.9162311389
  C        14.9594238882        9.6767112018        6.8173052793
  C        13.4330889071        8.9131470300       10.2153040926
  C        11.9235332510        8.8997194338        9.9744267725
  C        11.6212607746        9.9432355045        8.9094210643
  C        12.4464368713        9.6963947008        7.5864114350
  C        11.4256156686        7.4641744906        9.4864110990
  C        10.2921630420        7.3743285236        8.5641097507
  C         9.5376419828        8.5727309029        8.1643509139
  C        10.1040527685        9.9292230298        8.6775504786
  N         9.3358064249       10.4986204765        9.9827459861
  C         9.7091390704       11.9563262439       10.2189739875
  O        11.2206609676        9.1215418939       11.2440615434
  O        11.9522283447        6.4129581792        9.9316470629
  C         9.6458891248        6.0491441980        8.5514730214
  O        10.0217567587        5.0818673471        9.3604055406
  O         8.5353595028        8.5084130738        7.3919487134
  O        13.8705561787        8.3319505365       11.2940044542
  O        14.9215177377        8.2299349494        6.5951758322
  O        16.0988198436        8.7321585945       10.7053249327
  O        18.6296997077        9.2248901649       10.1485736167
  N         8.4740190130        5.8909324174        7.8879872720
  C         7.8174886784       10.3733808133        9.9286067325
  H        17.1641362674       10.6328276747        5.2942251725
  H        19.5049128287       10.2267003305        5.8673723689
  H         9.7550670856       10.6970068391        7.9066923335
  H        15.7957402029        7.8970933865        6.6632851799
  H        14.0417450003       11.1905956816        7.9473853160
  H        12.0848524738       10.2667486705        6.7480893701
  H        12.5242805932        8.6089529284        7.3205135862
  H        17.8364494413        8.9080127303       10.7398196882
  H        15.1131249299        8.4681656052       11.1479505959
  H         7.3620332071       11.2666418017       10.4112885709
  H         7.3882718220       10.3201846427        8.9469534802
  H         7.4668041772        9.4841802599       10.5266514895
  H        10.7479880683       12.2314153226       10.1720059617
  H         9.1195694852       12.4935468858        9.4559488654
  H         9.3209449870       12.1335632898       11.2404256183
  H         8.0677875700        4.9880224705        7.8384811391
  H         8.0095893546        6.7556770866        7.4217934009
  H        11.9422880149        9.1375098888       11.9212510431
  H        11.8327348035       10.9651042264        9.2548129711
  C        14.6253945914       10.4317403040        5.5265847583
  H        20.1824972428        9.7089424358        8.2156872633
  H        10.9731985869        5.3248892892        9.7293137192
  H        15.2686484543       10.1340146809        4.6543014350
  H        13.5296672361       10.2426425388        5.2498136627
  H        14.7513483855       11.5405218058        5.6579986160
  H         9.7235742686        9.9371896662       10.7473769924
      57
 i =      396, time =      198.000, E =      -287.9825086502
  C        17.4118109994       10.2326176040        6.2904145378
  C        16.4277504454        9.9096060229        7.2194708740
  C        16.7757103111        9.5099304120        8.5656683826
  C        18.1947368450        9.4518011941        8.8942024175
  C        19.1241917631        9.7355287173        7.9500601906
  C        18.7701369767       10.0304674714        6.6386265399
  C        15.7310262797        9.2563733712        9.5510597289
  C        14.3426637213        9.4209335981        9.2499878357
  C        13.9361170990       10.0562246012        7.9177415649
  C        14.9590193746        9.6764874504        6.8141783819
  C        13.4319444010        8.9107764898       10.2173440805
  C        11.9265897802        8.8983132695        9.9732377469
  C        11.6200572843        9.9398067043        8.9109640047
  C        12.4485220528        9.6987170970        7.5885380501
  C        11.4277307492        7.4649936026        9.4881744554
  C        10.2912910591        7.3676072368        8.5634557397
  C         9.5427435606        8.5736837446        8.1633647532
  C        10.1030229704        9.9282198555        8.6773275151
  N         9.3357351495       10.4993634612        9.9825440717
  C         9.7081987228       11.9560098180       10.2219311839
  O        11.2186186712        9.1205926910       11.2459457588
  O        11.9532205340        6.4105989389        9.9303433612
  C         9.6500598274        6.0501451255        8.5554133016
  O        10.0244760750        5.0821826443        9.3635253040
  O         8.5329692579        8.5085118391        7.3903877893
  O        13.8704825162        8.3296119938       11.2944868168
  O        14.9195768045        8.2336387721        6.5925129049
  O        16.0975640958        8.7338260384       10.7035757077
  O        18.6326388884        9.2271808286       10.1476873739
  N         8.4747216367        5.8935274413        7.8862651951
  C         7.8154017959       10.3793250955        9.9243577207
  H        17.1728302756       10.6272933142        5.2854948979
  H        19.5087445914       10.2228526852        5.8582314390
  H         9.7547374492       10.6945289958        7.8968686982
  H        15.7940920916        7.8897513584        6.6624134221
  H        14.0403957803       11.1964981915        7.9475943979
  H        12.0916745577       10.2630667191        6.7484189705
  H        12.5255442488        8.6239907149        7.3045127614
  H        17.8220141403        8.9070506827       10.7480133734
  H        15.1122932796        8.4701288183       11.1521402152
  H         7.3660565516       11.2739678741       10.4194668281
  H         7.3821014472       10.3089774238        8.9435349282
  H         7.4577114383        9.4963924873       10.5259357909
  H        10.7538266810       12.2162801366       10.1720896440
  H         9.1168818978       12.4992792047        9.4563222332
  H         9.3135269601       12.1278432137       11.2479466229
  H         8.0695715231        4.9833674581        7.8333383517
  H         7.9936191066        6.7562107397        7.4167241683
  H        11.9451174492        9.1404665601       11.9295358532
  H        11.8279448993       10.9669650443        9.2451767445
  C        14.6245452760       10.4297582647        5.5221584455
  H        20.1840261431        9.7074581334        8.2070843353
  H        10.9632952451        5.3237516223        9.7278452520
  H        15.2591148494       10.1371811549        4.6618707014
  H        13.5500385668       10.2549870690        5.2579061326
  H        14.7580554642       11.5325918182        5.6507966797
  H         9.7188555022        9.9325605428       10.7599833316
      57
 i =      397, time =      198.500, E =      -287.9802799260
  C        17.4125151645       10.2306241058        6.2889172439
  C        16.4290764747        9.9090471051        7.2184586316
  C        16.7774352381        9.5116144882        8.5622971410
  C        18.1944751069        9.4516520059        8.8950140887
  C        19.1221165811        9.7359527147        7.9501501854
  C        18.7695514923       10.0273563915        6.6423061894
  C        15.7284692712        9.2586255723        9.5481402797
  C        14.3451229651        9.4236969132        9.2483771843
  C        13.9362099394       10.0551756164        7.9193137784
  C        14.9587781451        9.6762296345        6.8109516269
  C        13.4310022252        8.9083161187       10.2192446367
  C        11.9297679027        8.8967521272        9.9720581685
  C        11.6186247332        9.9364492519        8.9123315886
  C        12.4508778520        9.7008145327        7.5909404096
  C        11.4297621445        7.4657273649        9.4898333061
  C        10.2904036716        7.3610971895        8.5629477609
  C         9.5477559356        8.5742844285        8.1624108650
  C        10.1016802962        9.9274928044        8.6768418972
  N         9.3357171856       10.5000427510        9.9821280719
  C         9.7068794456       11.9556282208       10.2249220382
  O        11.2167677045        9.1196355332       11.2477996223
  O        11.9542711500        6.4083921454        9.9291133013
  C         9.6540110425        6.0512745408        8.5591980041
  O        10.0270443404        5.0824365358        9.3665407315
  O         8.5307333514        8.5087473033        7.3890189553
  O        13.8702537637        8.3273567897       11.2949829884
  O        14.9173219420        8.2374281753        6.5898006100
  O        16.0964011447        8.7354904753       10.7018018684
  O        18.6353404832        9.2293208606       10.1470298777
  N         8.4755252235        5.8964395075        7.8845122490
  C         7.8132255580       10.3852165213        9.9205141134
  H        17.1815882526       10.6206301457        5.2782462089
  H        19.5128756649       10.2188991692        5.8498928645
  H         9.7560359153       10.6898773405        7.8889782378
  H        15.7957582045        7.8812456031        6.6617422366
  H        14.0385891320       11.1997096830        7.9486504832
  H        12.0973428801       10.2604510288        6.7477654103
  H        12.5253108069        8.6400013824        7.2888614895
  H        17.8113455872        8.9079472124       10.7526277778
  H        15.1111163941        8.4715332421       11.1579006012
  H         7.3711099999       11.2801365100       10.4270131796
  H         7.3767665248       10.2976272520        8.9379958975
  H         7.4501111638        9.5098910001       10.5238436588
  H        10.7607347603       12.2004910080       10.1720446549
  H         9.1151849039       12.5053642239        9.4579356338
  H         9.3067844311       12.1232010762       11.2540774099
  H         8.0702814235        4.9767985436        7.8286115719
  H         7.9812299245        6.7533165941        7.4136846063
  H        11.9464615104        9.1427509205       11.9369903990
  H        11.8243613924       10.9681277870        9.2359991062
  C        14.6235593241       10.4278748702        5.5176732952
  H        20.1851698368        9.7056405133        8.1988610092
  H        10.9534846499        5.3239226694        9.7260049432
  H        15.2487560658       10.1400208207        4.6703341389
  H        13.5722445852       10.2674218778        5.2657800983
  H        14.7644501555       11.5232912784        5.6437357579
  H         9.7144965585        9.9278217882       10.7730701029
      57
 i =      398, time =      199.000, E =      -287.9773215227
  C        17.4132812312       10.2285954864        6.2873711875
  C        16.4302639127        9.9084814421        7.2176394266
  C        16.7792493280        9.5133957685        8.5588831156
  C        18.1937243449        9.4515183015        8.8961468968
  C        19.1204760404        9.7363848568        7.9498755333
  C        18.7688630572       10.0244524431        6.6458524180
  C        15.7260305411        9.2608114388        9.5449967657
  C        14.3474696287        9.4264746060        9.2468434244
  C        13.9363757827       10.0543781459        7.9209315315
  C        14.9587078852        9.6759475851        6.8076386480
  C        13.4302967485        8.9057855099       10.2209790853
  C        11.9330421924        8.8950405989        9.9709099445
  C        11.6169721463        9.9331803921        8.9135056642
  C        12.4534935844        9.7027214570        7.5936109674
  C        11.4317104843        7.4663354479        9.4913825031
  C        10.2895365530        7.3548619442        8.5625921210
  C         9.5526134795        8.5745051576        8.1614617401
  C        10.1000406966        9.9270320631        8.6760946004
  N         9.3357503745       10.5006180562        9.9815433378
  C         9.7052018057       11.9551911783       10.2279474936
  O        11.2151339900        9.1186703651       11.2496433713
  O        11.9553824225        6.4063557571        9.9279531118
  C         9.6576920377        6.0525157586        8.5627893517
  O        10.0294170707        5.0826230502        9.3694455515
  O         8.5286862757        8.5091242393        7.3878626018
  O        13.8698707137        8.3251796074       11.2954974371
  O        14.9148044327        8.2412665535        6.5870388513
  O        16.0953278351        8.7371538708       10.7000035949
  O        18.6377662474        9.2312990288       10.1466267267
  N         8.4764085919        5.8995914484        7.8827357813
  C         7.8109491627       10.3910731109        9.9170575465
  H        17.1903598781       10.6128105383        5.2726232748
  H        19.5167492468       10.2146728263        5.8430375037
  H         9.7589589741       10.6830661717        7.8831682023
  H        15.7996813202        7.8720415723        6.6612072887
  H        14.0363544435       11.2000262278        7.9505351636
  H        12.1018001462       10.2591390104        6.7461335614
  H        12.5236366519        8.6562791007        7.2736158864
  H        17.8049269517        8.9108777129       10.7533145137
  H        15.1096733738        8.4724178340       11.1650623655
  H         7.3771590992       11.2850724151       10.4336093340
  H         7.3723909995       10.2863566586        8.9306686293
  H         7.4440037351        9.5244316544       10.5205420850
  H        10.7682643166       12.1841285880       10.1719829740
  H         9.1146739588       12.5116312315        9.4609762112
  H         9.3009163316       12.1196337925       11.2585804306
  H         8.0703592925        4.9692127035        7.8243705196
  H         7.9726640587        6.7470087012        7.4127867225
  H        11.9459242939        9.1443446695       11.9431934579
  H        11.8220051035       10.9685175434        9.2273778734
  C        14.6225304782       10.4261163567        5.5132432521
  H        20.1858171236        9.7034919344        8.1910895566
  H        10.9444804338        5.3253995577        9.7241267393
  H        15.2382936042       10.1421201479        4.6787216168
  H        13.5943707155       10.2795852862        5.2729543972
  H        14.7706103677       11.5131173533        5.6369252415
  H         9.7102802719        9.9234533617       10.7858216091
      57
 i =      399, time =      199.500, E =      -287.9738136836
  C        17.4141234231       10.2265019567        6.2857584804
  C        16.4313188299        9.9079099823        7.2169751089
  C        16.7811515092        9.5152865815        8.5554169377
  C        18.1924924171        9.4514069651        8.8976033910
  C        19.1192682985        9.7368201299        7.9492566896
  C        18.7680958176       10.0217383656        6.6492230736
  C        15.7237205942        9.2629522013        9.5416029467
  C        14.3496902604        9.4292816100        9.2453967270
  C        13.9366235837       10.0538407932        7.9225972928
  C        14.9588145681        9.6756480646        6.8042150243
  C        13.4298532898        8.9031742815       10.2225413124
  C        11.9364249234        8.8931629444        9.9697992333
  C        11.6150902269        9.9299774699        8.9144827365
  C        12.4563820217        9.7045056697        7.5965637918
  C        11.4335982575        7.4667872106        9.4928342804
  C        10.2887157729        7.3488931195        8.5623901572
  C         9.5573080390        8.5743231543        8.1604825258
  C        10.0981065168        9.9268129958        8.6750884366
  N         9.3358294399       10.5010603514        9.9808244515
  C         9.7031818589       11.9546987561       10.2310402785
  O        11.2137152237        9.1176856758       11.2515089852
  O        11.9565697597        6.4044829691        9.9268466685
  C         9.6610984139        6.0538625668        8.5661935593
  O        10.0315744724        5.0827396277        9.3722648353
  O         8.5268382492        8.5096519302        7.3869252849
  O        13.8693292940        8.3230503073       11.2960415962
  O        14.9120579921        8.2451524379        6.5841979159
  O        16.0943272908        8.7388376749       10.6981591549
  O        18.6399191710        9.2331320498       10.1464867701
  N         8.4773673230        5.9029209893        7.8809297999
  C         7.8085409574       10.3969780606        9.9139091937
  H        17.1991684639       10.6037575639        5.2685943205
  H        19.5199449875       10.2099904180        5.8381631428
  H         9.7634760353       10.6741540655        7.8793925148
  H        15.8046191793        7.8626161560        6.6607128582
  H        14.0337072946       11.1974031254        7.9532548615
  H        12.1051043381       10.2592620492        6.7436516075
  H        12.5205669755        8.6722613743        7.2586236365
  H        17.8029430316        8.9159442932       10.7499547002
  H        15.1080409200        8.4728497131       11.1735005272
  H         7.3841884410       11.2888508972       10.4390661779
  H         7.3690934751       10.2752747486        8.9219199896
  H         7.4392683287        9.5398306981       10.5162285273
  H        10.7759853306       12.1670786592       10.1720190913
  H         9.1154803578       12.5180264221        9.4655858139
  H         9.2960113975       12.1171032958       11.2613764188
  H         8.0702712218        4.9615095709        7.8206423417
  H         7.9679091425        6.7374199987        7.4139971993
  H        11.9432564554        9.1452488639       11.9479431982
  H        11.8208643561       10.9680794594        9.2193156748
  C        14.6215598755       10.4244857854        5.5089411539
  H        20.1859131980        9.7009895124        8.1837573557
  H        10.9369191464        5.3282135472        9.7225346398
  H        15.2283860531       10.1430628373        4.6860822507
  H        13.6144514446       10.2912417286        5.2789864980
  H        14.7767061195       11.5025279681        5.6304001274
  H         9.7059850201        9.9198341748       10.7976254903
      57
 i =      400, time =      200.000, E =      -287.9695124589
  C        17.4150279506       10.2243796412        6.2841257333
  C        16.4322139624        9.9073532674        7.2164484825
  C        16.7830769737        9.5172366242        8.5520054818
  C        18.1908346873        9.4513317774        8.8993287993
  C        19.1185220502        9.7372366328        7.9483408102
  C        18.7672915845       10.0192859353        6.6522725258
  C        15.7216257868        9.2649946162        9.5380514869
  C        14.3516994915        9.4320394931        9.2440936264
  C        13.9369525401       10.0535772164        7.9242580256
  C        14.9590994834        9.6753478174        6.8007709696
  C        13.4297112628        8.9005583515       10.2238741765
  C        11.9398151905        8.8911654636        9.9687669646
  C        11.6130332377        9.9269223957        8.9152278563
  C        12.4594535364        9.7061817499        7.5997050341
  C        11.4353837212        7.4670399528        9.4941516089
  C        10.2879948673        7.3433819694        8.5623499796
  C         9.5616768901        8.5737239516        8.1594744023
  C        10.0959496072        9.9268089697        8.6738702865
  N         9.3359422117       10.5013323139        9.9800230005
  C         9.7009147294       11.9541616306       10.2341267774
  O        11.2125471127        9.1167024127       11.2533558678
  O        11.9578111801        6.4028279877        9.9258160989
  C         9.6641147917        6.0552602716        8.5693061951
  O        10.0334264366        5.0827816141        9.3749281369
  O         8.5252612447        8.5103220897        7.3862445369
  O        13.8686431302        8.3210103884       11.2966092403
  O        14.9092089232        8.2489507319        6.5813443912
  O        16.0934150779        8.7405075376       10.6963069774
  O        18.6417418920        9.2347810583       10.1466134541
  N         8.4783765547        5.9062415671        7.8791568339
  C         7.8060567281       10.4028136304        9.9110796058
  H        17.2077181328       10.5937350663        5.2661522270
  H        19.5220452280       10.2048615439        5.8358043179
  H         9.7693469294       10.6636181274        7.8776035089
  H        15.8091484524        7.8537927721        6.6601716262
  H        14.0307631364       11.1920364719        7.9567279230
  H        12.1072609088       10.2608621420        6.7406621959
  H        12.5162520174        8.6868590233        7.2442088906
  H        17.8054685707        8.9229924175       10.7427307782
  H        15.1063548671        8.4728956393       11.1827755893
  H         7.3918996677       11.2915158699       10.4430707635
  H         7.3671267751       10.2648751824        8.9124782969
  H         7.4358948487        9.5552975748       10.5113048516
  H        10.7831839323       12.1498036737       10.1722669817
  H         9.1176484216       12.5243295246        9.4716697043
  H         9.2922765499       12.1156618981       11.2624024055
  H         8.0704561221        4.9548155209        7.8175771859
  H         7.9669463205        6.7252022880        7.4171035040
  H        11.9384560683        9.1454371026       11.9510334631
  H        11.8209609547       10.9667928849        9.2120905101
  C        14.6207905197       10.4230349185        5.5049826104
  H        20.1854538469        9.6981929868        8.1771023027
  H        10.9316475699        5.3323123348        9.7215854394
  H        15.2200108329       10.1424037103        4.6912293718
  H        13.6297435157       10.3017884700        5.2832323479
  H        14.7827207260       11.4923841299        5.6244120028
  H         9.7015838510        9.9173896997       10.8075663712
      57
 i =      401, time =      200.500, E =      -287.9673009146
  C        17.4160085673       10.2221921548        6.2824764494
  C        16.4329589662        9.9068133077        7.2160197184
  C        16.7850238625        9.5192585049        8.5486412821
  C        18.1887719160        9.4513057577        8.9013077529
  C        19.1182161714        9.7376248748        7.9471598200
  C        18.7664582469       10.0170752474        6.6549779951
  C        15.7197543413        9.2669532132        9.5343288751
  C        14.3534880511        9.4347628269        9.2429407059
  C        13.9373683465       10.0535701743        7.9259160039
  C        14.9595658605        9.6750532777        6.7972841540
  C        13.4298938760        8.8979264308       10.2249734751
  C        11.9432237730        8.8890320098        9.9678151977
  C        11.6107941957        9.9239886865        8.9157399827
  C        12.4627090400        9.7078224832        7.6030296263
  C        11.4370860394        7.4670702711        9.4953442478
  C        10.2873996101        7.3383223615        8.5624725730
  C         9.5657152512        8.5726900675        8.1584101518
  C        10.0935826357        9.9269767997        8.6724642983
  N         9.3360747937       10.5014191618        9.9791578033
  C         9.6984368781       11.9535677180       10.2372325372
  O        11.2116091377        9.1157085636       11.2551941825
  O        11.9591244462        6.4013807743        9.9248486686
  C         9.6667416348        6.0566949231        8.5721385651
  O        10.0349614349        5.0827512035        9.3774597949
  O         8.5239650497        8.5111434789        7.3858264771
  O        13.8678076613        8.3190317491       11.2972123987
  O        14.9062852487        8.2526559502        6.5784518512
  O        16.0925729222        8.7421850825       10.6944231816
  O        18.6432595406        9.2362728964       10.1469955287
  N         8.4794586388        5.9094696962        7.8774293444
  C         7.8034809465       10.4086518257        9.9084653313
  H        17.2159834714       10.5827434621        5.2650511410
  H        19.5228596733       10.1991804095        5.8361905311
  H         9.7764235649       10.6517604644        7.8774977002
  H        15.8121638959        7.8460369223        6.6594868262
  H        14.0275610480       11.1841904955        7.9609643518
  H        12.1084313026       10.2639118210        6.7375294331
  H        12.5107385882        8.6995911233        7.2301952535
  H        17.8123341319        8.9319495106       10.7319033270
  H        15.1047022318        8.4726480618       11.1926989967
  H         7.4001828577       11.2933280355       10.4455550403
  H         7.3666338127       10.2552912229        8.9027975731
  H         7.4336757057        9.5704823891       10.5060758203
  H        10.7894223840       12.1322205083       10.1728383106
  H         9.1211874688       12.5305803663        9.4792010894
  H         9.2897075070       12.1152824954       11.2617993825
  H         8.0712788374        4.9498738946        7.8151928346
  H         7.9694183781        6.7109099432        7.4217841296
  H        11.9315958129        9.1449173317       11.9525746495
  H        11.8222732933       10.9646455643        9.2057192919
  C        14.6203216642       10.4217517885        5.5014232628
  H        20.1844927306        9.6950784570        8.1711243484
  H        10.9291251188        5.3377295587        9.7215214236
  H        15.2137033673       10.1397788098        4.6933604725
  H        13.6384228576       10.3110799016        5.2853234799
  H        14.7888467225       11.4832015706        5.6189873316
  H         9.6969601923        9.9163349459       10.8152398209
      57
 i =      402, time =      201.000, E =      -287.9668122078
  C        17.4170589355       10.2199444088        6.2808565582
  C        16.4335493722        9.9063033404        7.2156581817
  C        16.7869509009        9.5213246701        8.5453855022
  C        18.1863695600        9.4513453789        8.9034785090
  C        19.1183295035        9.7379657524        7.9457719025
  C        18.7656119066       10.0151306854        6.6572722566
  C        15.7181514716        9.2687998030        9.5305008290
  C        14.3550122639        9.4374107519        9.2419669106
  C        13.9378672454       10.0537911626        7.9275402438
  C        14.9602069643        9.6747762379        6.7938036719
  C        13.4304208903        8.8953195463       10.2258126419
  C        11.9465924848        8.8867883003        9.9669636793
  C        11.6084113811        9.9212076328        8.9160081661
  C        12.4660810878        9.7094591820        7.6064585952
  C        11.4386872296        7.4668577734        9.4963955963
  C        10.2869675805        7.3338128090        8.5627561027
  C         9.5693375415        8.5712253096        8.1572890717
  C        10.0910691629        9.9272621370        8.6709322333
  N         9.3362068045       10.5013115149        9.9782548567
  C         9.6958382686       11.9529099377       10.2403174734
  O        11.2108923384        9.1147118323       11.2569856308
  O        11.9605013737        6.4001593033        9.9239533683
  C         9.6689283386        6.0581198681        8.5746457494
  O        10.0361461755        5.0826554115        9.3798350764
  O         8.5229859202        8.5121084589        7.3856869312
  O        13.8668341719        8.3171276711       11.2978510808
  O        14.9033609630        8.2561915669        6.5755526350
  O        16.0917998513        8.7438582706       10.6925207787
  O        18.6444774739        9.2376079354       10.1476050444
  N         8.4806329353        5.9124521785        7.8758061836
  C         7.8008579859       10.4144398652        9.9060130179
  H        17.2237542117       10.5710301101        5.2649821021
  H        19.5222979258       10.1929918657        5.8394114306
  H         9.7843690057       10.6392296280        7.8786543635
  H        15.8127372264        7.8398819256        6.6585906372
  H        14.0242137979       11.1744244711        7.9658948033
  H        12.1087785927       10.2682768071        6.7347450821
  H        12.5041721736        8.7098537440        7.2167136875
  H        17.8230511724        8.9424809625       10.7181349723
  H        15.1032009233        8.4722088936       11.2028666337
  H         7.4087272212       11.2945896179       10.4464557230
  H         7.3677559490       10.2468521329        8.8934951996
  H         7.4324257853        9.5846875782       10.5009747637
  H        10.7941886636       12.1146219568       10.1738284057
  H         9.1259854727       12.5367398770        9.4879289140
  H         9.2883107126       12.1159556044       11.2598171613
  H         8.0729968950        4.9473493587        7.8135461467
  H         7.9747461271        6.6956178785        7.4274731902
  H        11.9230347075        9.1437080141       11.9527947494
  H        11.8247546275       10.9616862074        9.2003580248
  C        14.6202267076       10.4206384969        5.4983586543
  H        20.1831506944        9.6916820055        8.1659519464
  H        10.9296640077        5.3443731102        9.7224958254
  H        15.2099255864       10.1349628166        4.6918798709
  H        13.6391138143       10.3188868801        5.2849910716
  H        14.7951492386       11.4756432785        5.6142482004
  H         9.6921368318        9.9168204527       10.8202046150
      57
 i =      403, time =      201.500, E =      -287.9678404433
  C        17.4181866126       10.2176059233        6.2792937296
  C        16.4339942095        9.9058283177        7.2153268605
  C        16.7888467516        9.5234390331        8.5422473180
  C        18.1836665045        9.4514687628        8.9058031325
  C        19.1188279533        9.7382451712        7.9442198307
  C        18.7647477222       10.0134400490        6.6591438854
  C        15.7168305910        9.2705345699        9.5265796874
  C        14.3562599314        9.4399843668        9.2411813153
  C        13.9384502974       10.0541987558        7.9291257954
  C        14.9610212700        9.6745230546        6.7903260201
  C        13.4313121849        8.8927370978       10.2263838339
  C        11.9499158253        8.8844267635        9.9662154629
  C        11.6058898375        9.9185628439        8.9160318706
  C        12.4695499891        9.7111344760        7.6099578090
  C        11.4401934532        7.4663886606        9.4973058382
  C        10.2867254657        7.3298718466        8.5632000106
  C         9.5725247075        8.5693212076        8.1560988073
  C        10.0884398497        9.9276052111        8.6693236924
  N         9.3363164105       10.5010099855        9.9773164761
  C         9.6931723026       11.9521657362       10.2433869670
  O        11.2103648663        9.1137043444       11.2587094652
  O        11.9619569885        6.3991559781        9.9231262391
  C         9.6706690227        6.0595075383        8.5768301034
  O        10.0369860488        5.0825060694        9.3820722928
  O         8.5223378641        8.5132210086        7.3858343055
  O        13.8657212706        8.3152815649       11.2985342023
  O        14.9004498202        8.2595452473        6.5726344475
  O        16.0910820872        8.7455411307       10.6905829568
  O        18.6454413047        9.2388140318       10.1484067691
  N         8.4819545806        5.9150846994        7.8743307204
  C         7.7981999523       10.4202075486        9.9036301397
  H        17.2309384349       10.5586962670        5.2655424451
  H        19.5204086391       10.1862912149        5.8454077851
  H         9.7929096353       10.6265927549        7.8805293407
  H        15.8102758190        7.8356154176        6.6574262836
  H        14.0207942849       11.1633233311        7.9715163712
  H        12.1085008838       10.2738352704        6.7327760747
  H        12.4966087205        8.7174384012        7.2037244337
  H        17.8369633703        8.9542801747       10.7021624155
  H        15.1019363024        8.4716788613       11.2130177881
  H         7.4173215975       11.2957011192       10.4458102972
  H         7.3705896085       10.2397255534        8.8849727025
  H         7.4319108800        9.5974515760       10.4963516383
  H        10.7971554167       12.0970489345       10.1753314437
  H         9.1319314245       12.5429102053        9.4976434706
  H         9.2880056391       12.1176665117       11.2567953080
  H         8.0757761425        4.9476077480        7.8126411682
  H         7.9821967565        6.6804263923        7.4335190789
  H        11.9131786169        9.1418235875       11.9520972725
  H        11.8283701303       10.9579526117        9.1960663564
  C        14.6205142993       10.4196640394        5.4957816973
  H        20.1815765033        9.6879907151        8.1616212894
  H        10.9332750774        5.3521943641        9.7245455052
  H        15.2087523830       10.1278297050        4.6865947592
  H        13.6315688861       10.3252541146        5.2822135194
  H        14.8017704419       11.4701304250        5.6102061991
  H         9.6871071472        9.9188837697       10.8222798290
      57
 i =      404, time =      202.000, E =      -287.9693444338
  C        17.4193992808       10.2151419893        6.2778189805
  C        16.4343036340        9.9053928091        7.2149891301
  C        16.7907017229        9.5256086553        8.5392330305
  C        18.1807006115        9.4516965147        8.9082422860
  C        19.1196744533        9.7384483019        7.9425448463
  C        18.7638519562       10.0119885955        6.6605950977
  C        15.7158028011        9.2721576105        9.5225752069
  C        14.3572223503        9.4424869536        9.2405917111
  C        13.9391186483       10.0547417675        7.9306696701
  C        14.9620076687        9.6742993097        6.7868449005
  C        13.4325887097        8.8901746132       10.2266795248
  C        11.9531920084        8.8819357832        9.9655718414
  C        11.6032320310        9.9160337613        8.9158113723
  C        12.4730992461        9.7128757344        7.6134928292
  C        11.4416097502        7.4656527089        9.4980736803
  C        10.2866990502        7.3265152330        8.5638048367
  C         9.5752623269        8.5669671970        8.1548297749
  C        10.0857237364        9.9279411257        8.6676935320
  N         9.3363785357       10.5005219822        9.9763329052
  C         9.6904876484       11.9513052806       10.2464479511
  O        11.2099885540        9.1126768198       11.2603364931
  O        11.9635086892        6.3983602663        9.9223645587
  C         9.6719611255        6.0608287204        8.5786980436
  O        10.0374995641        5.0823201086        9.3841959422
  O         8.5220342314        8.5144864448        7.3862784086
  O        13.8644654934        8.3134759810       11.2992713653
  O        14.8975463833        8.2627155639        6.5696809911
  O        16.0904060836        8.7472499103       10.6885898366
  O        18.6462175553        9.2399259811       10.1493524040
  N         8.4834986812        5.9172666086        7.8730552287
  C         7.7955212700       10.4259823894        9.9012283934
  H        17.2374447126       10.5458373709        5.2662833313
  H        19.5173550070       10.1790981125        5.8539930795
  H         9.8017534000       10.6144783663        7.8824853749
  H        15.8044591369        7.8333947117        6.6559575625
  H        14.0173786537       11.1515808678        7.9778398804
  H        12.1077945042       10.2804661633        6.7320806970
  H        12.4880858736        8.7223458251        7.1912395249
  H        17.8530973602        8.9669340652       10.6849658959
  H        15.1009839048        8.4711563864       11.2229025753
  H         7.4257466271       11.2971151687       10.4436970144
  H         7.3752019549       10.2340601978        8.8775385166
  H         7.4319061695        9.6083639012       10.4925208091
  H        10.7980928944       12.0795381367       10.1774356839
  H         9.1388856162       12.5492408988        9.5080903766
  H         9.2886776744       12.1204098431       11.2531469367
  H         8.0796856521        4.9507956165        7.8124706313
  H         7.9909036296        6.6666279651        7.4391459423
  H        11.9025458384        9.1392723888       11.9510127432
  H        11.8330891156       10.9534914540        9.1929080870
  C        14.6211355870       10.4187878310        5.4936354465
  H        20.1799464233        9.6839840344        8.1581678771
  H        10.9397382377        5.3611187944        9.7276029752
  H        15.2099668951       10.1183862723        4.6776802956
  H        13.6165338047       10.3303357721        5.2771679415
  H        14.8088319839       11.4669448158        5.6068400605
  H         9.6818953315        9.9224809098       10.8214096343
      57
 i =      405, time =      202.500, E =      -287.9701149132
  C        17.4206883451       10.2125464911        6.2764823251
  C        16.4344852641        9.9050063949        7.2146130131
  C        16.7924837364        9.5278157824        8.5363843490
  C        18.1775474101        9.4520480588        8.9107251689
  C        19.1208184615        9.7385575283        7.9408076625
  C        18.7629138191       10.0107766427        6.6616252286
  C        15.7150890073        9.2736492989        9.5185446292
  C        14.3578831422        9.4448919543        9.2402118150
  C        13.9398650596       10.0553537320        7.9321511153
  C        14.9631521485        9.6741128692        6.7833957393
  C        13.4342545505        8.8876564187       10.2266894646
  C        11.9563811340        8.8793318668        9.9650403508
  C        11.6004724745        9.9136279790        8.9153516678
  C        12.4766699018        9.7146718313        7.6169848269
  C        11.4429221708        7.4646539847        9.4986867571
  C        10.2869128022        7.3237967923        8.5645627479
  C         9.5775072819        8.5641824789        8.1534932593
  C        10.0829819764        9.9281982108        8.6661193167
  N         9.3363641409       10.4998687240        9.9752943818
  C         9.6878606033       11.9503038844       10.2494704349
  O        11.2097251419        9.1116319106       11.2618102978
  O        11.9651571685        6.3977680140        9.9216763968
  C         9.6727915669        6.0620356057        8.5802362987
  O        10.0377096492        5.0821219878        9.3862093981
  O         8.5220902550        8.5158946694        7.3870238025
  O        13.8630782993        8.3117159934       11.3000632279
  O        14.8946628227        8.2656729408        6.5667094094
  O        16.0897675291        8.7489810850       10.6865445411
  O        18.6468892333        9.2409747938       10.1503643811
  N         8.4853346058        5.9188824285        7.8720520316
  C         7.7928706594       10.4317143653        9.8987590049
  H        17.2431064980       10.5326981858        5.2667288794
  H        19.5134601240       10.1715484905        5.8647324391
  H         9.8104927542       10.6036920714        7.8838047565
  H        15.7953239712        7.8332608597        6.6541904890
  H        14.0140881429       11.1401301316        7.9848069342
  H        12.1068561312       10.2879746012        6.7330889907
  H        12.4787416304        8.7247282269        7.1794882880
  H        17.8698630951        8.9797426143       10.6680265243
  H        15.1004157305        8.4707409772       11.2321632105
  H         7.4336766276       11.2992963558       10.4402541454
  H         7.3815616192       10.2300493958        8.8714884624
  H         7.4322134254        9.6169784586       10.4897767838
  H        10.7968744021       12.0623454765       10.1801940622
  H         9.1465976849       12.5558396056        9.5188475122
  H         9.2901729532       12.1241485425       11.2493906673
  H         8.0846437625        4.9567806167        7.8130168106
  H         7.9998275120        6.6557787454        7.4434435405
  H        11.8918752038        9.1360878772       11.9501841565
  H        11.8388191881       10.9484123467        9.1909863941
  C        14.6219898009       10.4179772477        5.4918459656
  H        20.1784719179        9.6796863115        8.1556654727
  H        10.9485548259        5.3709310791        9.7314724895
  H        15.2130711037       10.1068964774        4.6657708583
  H        13.5957666648       10.3342948508        5.2702588052
  H        14.8163329067       11.4662260787        5.6041322878
  H         9.6766244002        9.9274317372       10.8176912761
      57
 i =      406, time =      203.000, E =      -287.9695466680
  C        17.4220473220       10.2098043977        6.2753230745
  C        16.4345500825        9.9046760081        7.2141664756
  C        16.7941690986        9.5300529381        8.5337272667
  C        18.1742725188        9.4525433061        8.9131914245
  C        19.1222090645        9.7385572221        7.9390603786
  C        18.7619121266       10.0097934461        6.6622588012
  C        15.7146999047        9.2749987328        9.5145264464
  C        14.3582373628        9.4471848071        9.2400495776
  C        13.9406844495       10.0559654810        7.9335575606
  C        14.9644422445        9.6739694178        6.7799980251
  C        13.4363134017        8.8851933061       10.2264083802
  C        11.9594597881        8.8766202606        9.9646232319
  C        11.5976358302        9.9113390442        8.9146615318
  C        12.4802187242        9.7165030595        7.6203712581
  C        11.4441228707        7.4634005765        9.4991363973
  C        10.2873864265        7.3217455356        8.5654668979
  C         9.5792377282        8.5609819566        8.1520997570
  C        10.0802610172        9.9283102014        8.6646689801
  N         9.3362421128       10.4990791664        9.9741757349
  C         9.6853474367       11.9491308806       10.2524387679
  O        11.2095327286        9.1105679088       11.2630793577
  O        11.9669105661        6.3973665616        9.9210671796
  C         9.6731617517        6.0630858428        8.5814462473
  O        10.0376505459        5.0819390449        9.3881295094
  O         8.5225139156        8.5174395031        7.3880738847
  O        13.8615668154        8.3099994458       11.3009129497
  O        14.8917813457        8.2684144958        6.5637218576
  O        16.0891600947        8.7507389287       10.6844415237
  O        18.6475688083        9.2420039621       10.1513524457
  N         8.4875375618        5.9198586879        7.8713811988
  C         7.7902845959       10.4373703870        9.8961791962
  H        17.2478043605       10.5194501214        5.2664326360
  H        19.5091617638       10.1637767736        5.8770667361
  H         9.8187773363       10.5949433458        7.8837934563
  H        15.7831984582        7.8350773577        6.6521538387
  H        14.0110270931       11.1298971015        7.9923863531
  H        12.1058645733       10.2962042826        6.7361485167
  H        12.4686899965        8.7249602775        7.1686970834
  H        17.8853195090        8.9919460485       10.6530062993
  H        15.1002827937        8.4705213829       11.2405084010
  H         7.4408363718       11.3027014748       10.4356402951
  H         7.3895934822       10.2278157364        8.8669603485
  H         7.4326762658        9.6230631958       10.4882891929
  H        10.7935236874       12.0456545853       10.1836507026
  H         9.1548285781       12.5628592531        9.5295146206
  H         9.2923128075       12.1288450135       11.2460597124
  H         8.0904702394        4.9651665592        7.8142427390
  H         8.0080447206        6.6492401863        7.4455948267
  H        11.8818920627        9.1322881451       11.9502862927
  H        11.8454718647       10.9428171983        9.1903771373
  C        14.6229578506       10.4172004678        5.4902988268
  H        20.1773536750        9.6751048898        8.1541565350
  H        10.9591194595        5.3814331352        9.7359069694
  H        15.2173701501       10.0937197654        4.6517461122
  H        13.5714701026       10.3373503135        5.2619774980
  H        14.8242537112       11.4678761178        5.6020068436
  H         9.6714307354        9.9334647394       10.8113925000
      57
 i =      407, time =      203.500, E =      -287.9680512477
  C        17.4234721167       10.2068910788        6.2743674626
  C        16.4345103708        9.9044063516        7.2136173158
  C        16.7957413466        9.5323235188        8.5312740566
  C        18.1709276052        9.4532037229        8.9155937764
  C        19.1238013403        9.7384327558        7.9373445704
  C        18.7608159771       10.0090207813        6.6625388649
  C        15.7146402374        9.2762028021        9.5105379469
  C        14.3582876640        9.4493614968        9.2401102312
  C        13.9415757037       10.0565124901        7.9348839375
  C        14.9658694128        9.6738739094        6.7766554665
  C        13.4387735634        8.8827830180       10.2258319109
  C        11.9624198972        8.8737934125        9.9643192150
  C        11.5947353449        9.9091488776        8.9137503539
  C        12.4837186252        9.7183455649        7.6236080159
  C        11.4452087830        7.4619014029        9.4994152605
  C        10.2881378640        7.3203739641        8.5665127247
  C         9.5804459629        8.5573704954        8.1506590098
  C        10.0775896939        9.9282215602        8.6633931561
  N         9.3359784323       10.4981875253        9.9729350153
  C         9.6829819863       11.9477504797       10.2553524823
  O        11.2093727166        9.1094787063       11.2641004571
  O        11.9687853347        6.3971374346        9.9205406949
  C         9.6730819795        6.0639418356        8.5823382486
  O        10.0373585197        5.0817998407        9.3899833165
  O         8.5233112202        8.5191207590        7.3894350265
  O        13.8599322649        8.3083169976       11.3018267623
  O        14.8888534886        8.2709617380        6.5607047316
  O        16.0885764309        8.7525357391       10.6822664045
  O        18.6483862031        9.2430651974       10.1522228512
  N         8.4901790822        5.9201751220        7.8710825465
  C         7.7877847444       10.4429348684        9.8934554927
  H        17.2514618787       10.5061715285        5.2650208313
  H        19.5049884712       10.1559047426        5.8903606838
  H         9.8263445153       10.5887835441        7.8818655667
  H        15.7686648854        7.8385499419        6.6498975143
  H        14.0082789780       11.1217271876        8.0005811550
  H        12.1049719808       10.3050581505        6.7415329145
  H        12.4580149454        8.7235540066        7.1590822409
  H        17.8973550340        9.0027995743       10.6416129244
  H        15.1006163283        8.4705728786       11.2477134525
  H         7.4470095560       11.3077506492       10.4299930757
  H         7.3992033683       10.2274295019        8.8639467295
  H         7.4331975525        9.6266016447       10.4880956611
  H        10.7881887692       12.0295758658       10.1878495660
  H         9.1633799828       12.5704829282        9.5397441775
  H         9.2949200205       12.1344700596       11.2436600722
  H         8.0969022286        4.9753325520        7.8161044873
  H         8.0149367026        6.6479561767        7.4450164473
  H        11.8732202262        9.1278617355       11.9519403496
  H        11.8529750750       10.9367822547        9.1911428600
  C        14.6239289879       10.4164330968        5.4888605906
  H        20.1767642701        9.6702270621        8.1536619254
  H        10.9708340566        5.3924711341        9.7406536508
  H        15.2220985613       10.0792414787        4.6365684283
  H        13.5458337057       10.3397262249        5.2528026378
  H        14.8325619174       11.4715975207        5.6003422373
  H         9.6664674976        9.9402320617       10.8029215318
      57
 i =      408, time =      204.000, E =      -287.9667821213
  C        17.4249161719       10.2038641062        6.2736534149
  C        16.4343804835        9.9042079528        7.2129511310
  C        16.7971428125        9.5345714650        8.5290983902
  C        18.1676522799        9.4540305728        8.9178270098
  C        19.1255095193        9.7381750146        7.9357430515
  C        18.7596218128       10.0084572479        6.6625159294
  C        15.7149098613        9.2772297331        9.5066972876
  C        14.3580434784        9.4513614373        9.2403939940
  C        13.9425144945       10.0569267034        7.9360922751
  C        14.9673847672        9.6738334782        6.7734588927
  C        13.4415704289        8.8804847325       10.2249750217
  C        11.9651776167        8.8709184148        9.9641323003
  C        11.5918627683        9.9070961749        8.9126567825
  C        12.4870510773        9.7201190115        7.6265727186
  C        11.4461481957        7.4602127086        9.4995097059
  C        10.2891587011        7.3197183370        8.5676665538
  C         9.5811041351        8.5534551214        8.1492244733
  C        10.0750590226        9.9278976438        8.6623556956
  N         9.3355450613       10.4972600367        9.9715531761
  C         9.6808451144       11.9461681816       10.2581375969
  O        11.2092208846        9.1083878286       11.2648144570
  O        11.9707475466        6.3970640045        9.9201144697
  C         9.6725749066        6.0645466800        8.5829056240
  O        10.0368773987        5.0817368441        9.3917489348
  O         8.5244598810        8.5208920122        7.3910728456
  O        13.8582210081        8.3067048094       11.3027854719
  O        14.8858915507        8.2732817448        6.5577218830
  O        16.0880263729        8.7543359340       10.6800639242
  O        18.6494367555        9.2441760313       10.1528700575
  N         8.4932322131        5.9198712717        7.8711735947
  C         7.7854532258       10.4482408130        9.8906513453
  H        17.2539415076       10.4932470963        5.2622847966
  H        19.5016557565       10.1482748861        5.9035318307
  H         9.8328165765       10.5857093552        7.8777047721
  H        15.7529963709        7.8431217626        6.6475633814
  H        14.0059837714       11.1165302132        8.0091691103
  H        12.1043253927       10.3142306094        6.7492595482
  H        12.4471032296        8.7211420809        7.1511209243
  H        17.9037499337        9.0113878488       10.6356402581
  H        15.1014156928        8.4709523186       11.2534071897
  H         7.4518665042       11.3146220670       10.4235786092
  H         7.4099816569       10.2289136585        8.8623828943
  H         7.4337270864        9.6276970720       10.4890987870
  H        10.7813091666       12.0146347244       10.1927027186
  H         9.1718507371       12.5786630907        9.5489573646
  H         9.2977561469       12.1408215687       11.2426919137
  H         8.1034008928        4.9861352790        7.8184943981
  H         8.0201336312        6.6522487962        7.4415225857
  H        11.8665457451        9.1229026991       11.9555539753
  H        11.8610389863       10.9305372917        9.1933028274
  C        14.6247862971       10.4156846695        5.4874385551
  H        20.1768450133        9.6651730030        8.1541909373
  H        10.9828088068        5.4036054032        9.7453358320
  H        15.2263729453       10.0642740740        4.6216290770
  H        13.5215280772       10.3415581180        5.2434285091
  H        14.8409608513       11.4768098312        5.5990313257
  H         9.6620571927        9.9471062831       10.7930838675
      57
 i =      409, time =      204.500, E =      -287.9667529843
  C        17.4263647129       10.2007124140        6.2731772079
  C        16.4341740908        9.9040827893        7.2121440079
  C        16.7983574057        9.5367997358        8.5272063748
  C        18.1644966513        9.4550380712        8.9198566408
  C        19.1272930251        9.7377745362        7.9342886425
  C        18.7583015286       10.0080793012        6.6622564814
  C        15.7155005251        9.2780824955        9.5030140732
  C        14.3575235441        9.4531814797        9.2408987863
  C        13.9435002721       10.0571745258        7.9371816846
  C        14.9689740582        9.6738525479        6.7704113709
  C        13.4446944645        8.8782930320       10.2238425661
  C        11.9677281867        8.8679902181        9.9640560623
  C        11.5890366907        9.9051631255        8.9114008634
  C        12.4901903671        9.7217884031        7.6292375875
  C        11.4469392400        7.4583581152        9.4994151937
  C        10.2904525087        7.3197653685        8.5689187766
  C         9.5812269741        8.5492569886        8.1478180293
  C        10.0726805585        9.9273264475        8.6615608643
  N         9.3349080760       10.4963456952        9.9699733643
  C         9.6789381351       11.9443626796       10.2607999580
  O        11.2090647499        9.1072917628       11.2652067729
  O        11.9728094928        6.3971206465        9.9197920328
  C         9.6716719471        6.0648704720        8.5831699769
  O        10.0362394632        5.0817771689        9.3934503361
  O         8.5259504765        8.5227483751        7.3929825509
  O        13.8564392234        8.3051560126       11.3037918879
  O        14.8828200593        8.2754177615        6.5547575911
  O        16.0875065757        8.7561494363       10.6778251653
  O        18.6507865889        9.2453633007       10.1532471332
  N         8.4967029043        5.9190639934        7.8716292275
  C         7.7833012366       10.4532655759        9.8877856097
  H        17.2552421233       10.4806692772        5.2581455881
  H        19.4997797049       10.1410229478        5.9158230922
  H         9.8381168952       10.5857766706        7.8712425327
  H        15.7373268314        7.8481874629        6.6452627370
  H        14.0041867901       11.1147377900        8.0181229396
  H        12.1040126216       10.3236766345        6.7593580874
  H        12.4360831989        8.7183287215        7.1450147584
  H        17.9034073903        9.0173796153       10.6359579917
  H        15.1026655305        8.4716973964       11.2574583697
  H         7.4553038860       11.3234698645       10.4164725977
  H         7.4217127369       10.2322200416        8.8619942078
  H         7.4342808363        9.6267351065       10.4910704388
  H        10.7733206493       12.0009217466       10.1982092107
  H         9.1801068126       12.5874905409        9.5569163044
  H         9.3006792105       12.1478119259       11.2434633034
  H         8.1095174350        4.9965187082        7.8213434686
  H         8.0239261605        6.6616564028        7.4353542401
  H        11.8620681344        9.1173799733       11.9613021477
  H        11.8695489972       10.9241434213        9.1968677872
  C        14.6254644533       10.4149578771        5.4859186523
  H        20.1776564294        9.6599430867        8.1557120588
  H        10.9945341485        5.4147017426        9.7497280249
  H        15.2295271008       10.0492499356        4.6078371152
  H        13.5001788797       10.3430072289        5.2342481895
  H        14.8493370280       11.4829091242        5.5979081087
  H         9.6584188269        9.9535663723       10.7825947990
      57
 i =      410, time =      205.000, E =      -287.9680288559
  C        17.4278091098       10.1974055574        6.2729172284
  C        16.4339018188        9.9040313041        7.2111689839
  C        16.7993764440        9.5390283411        8.5255896928
  C        18.1614839606        9.4562463373        8.9216709858
  C        19.1291319857        9.7372195067        7.9329992302
  C        18.7568249419       10.0078627709        6.6618224783
  C        15.7164071399        9.2787716505        9.4994660285
  C        14.3567460556        9.4548308362        9.2416259700
  C        13.9445418084       10.0572481453        7.9381612571
  C        14.9706345786        9.6739366836        6.7674934849
  C        13.4481568011        8.8761853163       10.2224310169
  C        11.9700855378        8.8649815388        9.9640828226
  C        11.5862562182        9.9033199706        8.9099950114
  C        12.4931350893        9.7233316406        7.6316035210
  C        11.4475855346        7.4563499924        9.4991259703
  C        10.2920294433        7.3204991769        8.5702693444
  C         9.5808327397        8.5447677418        8.1464555165
  C        10.0704399722        9.9265135956        8.6609816657
  N         9.3340281235       10.4954890076        9.9681220977
  C         9.6772322761       11.9423076800       10.2633693333
  O        11.2089088461        9.1061794336       11.2652822495
  O        11.9749988714        6.3972818686        9.9195751641
  C         9.6704001350        6.0648887375        8.5831545901
  O        10.0354648175        5.0819465767        9.3951209333
  O         8.5277831494        8.5246986161        7.3951714212
  O        13.8545803982        8.3036551742       11.3048556958
  O        14.8795329184        8.2774326373        6.5517727394
  O        16.0870120760        8.7579991047       10.6755263720
  O        18.6524400619        9.2466392031       10.1533587596
  N         8.5005984379        5.9179081334        7.8724030741
  C         7.7813196933       10.4580262063        9.8848776572
  H        17.2553970595       10.4682938381        5.2526484979
  H        19.4999151797       10.1342160192        5.9266234087
  H         9.8422960512       10.5887953481        7.8626461082
  H        15.7227911419        7.8531078592        6.6431073064
  H        14.0029004183       11.1164795687        8.0274647240
  H        12.1040851775       10.3334624476        6.7718480198
  H        12.4250080564        8.7156461102        7.1408976269
  H        17.8963592225        9.0208651675       10.6426260055
  H        15.1043457734        8.4728354639       11.2597991620
  H         7.4572971147       11.3343698649       10.4086264046
  H         7.4342423916       10.2372955709        8.8624022720
  H         7.4349162559        9.6242073769       10.4937164855
  H        10.7646920433       11.9884175370       10.2044008047
  H         9.1881343907       12.5970537282        9.5635253744
  H         9.3036136570       12.1553814103       11.2461472012
  H         8.1148132704        5.0054433289        7.8246088632
  H         8.0270056045        6.6752306473        7.4270420805
  H        11.8596847284        9.1112050551       11.9691113141
  H        11.8784455977       10.9175917415        9.2018674061
  C        14.6259254569       10.4142600350        5.4841951560
  H        20.1792019572        9.6545026261        8.1581923343
  H        11.0056878036        5.4257328246        9.7536759908
  H        15.2310394392       10.0344460016        4.5958577249
  H        13.4828804826       10.3442055912        5.2255140890
  H        14.8576239457       11.4892993725        5.5967967294
  H         9.6557662490        9.9591027386       10.7721523195
      57
 i =      411, time =      205.500, E =      -287.9700099175
  C        17.4292126364       10.1939698198        6.2728429965
  C        16.4335769609        9.9040543443        7.2100174260
  C        16.8001726674        9.5412415972        8.5242665936
  C        18.1586836849        9.4576548379        8.9232361116
  C        19.1309841434        9.7365071556        7.9319105796
  C        18.7551994975       10.0077905169        6.6612734748
  C        15.7176096023        9.2792973353        9.4960848650
  C        14.3557443832        9.4562903980        9.2425650694
  C        13.9456329727       10.0571635755        7.9390262692
  C        14.9723365637        9.6740915045        6.7647339403
  C        13.4519102874        8.8741723980       10.2207595023
  C        11.9722242274        8.8619132845        9.9642037758
  C        11.5835675376        9.9015697872        8.9084760365
  C        12.4958366589        9.7247036854        7.6336417099
  C        11.4480800557        7.4542349631        9.4986398487
  C        10.2938717339        7.3218904558        8.5716957400
  C         9.5799480895        8.5400532348        8.1451811173
  C        10.0683532756        9.9254965155        8.6605784659
  N         9.3328803797       10.4947475318        9.9659555208
  C         9.6757123660       11.9400198174       10.2658379294
  O        11.2087771575        9.1050579750       11.2650594536
  O        11.9773078954        6.3975200774        9.9194700610
  C         9.6688103518        6.0645791507        8.5828818182
  O        10.0345783005        5.0822673168        9.3967647510
  O         8.5299271830        8.5267196588        7.3976086500
  O        13.8526686005        8.3022131420       11.3059684971
  O        14.8759775402        8.2793547934        6.5487757343
  O        16.0865481885        8.7598772242       10.6731828645
  O        18.6543041715        9.2479734629       10.1532552519
  N         8.5048477550        5.9165941985        7.8734214858
  C         7.7795291073       10.4624676879        9.8820120518
  H        17.2544572108       10.4561436541        5.2460688590
  H        19.5025000630       10.1280068370        5.9352671314
  H         9.8454036491       10.5943179477        7.8524687793
  H        15.7107388207        7.8571656920        6.6412475106
  H        14.0021404691       11.1215597391        8.0370408490
  H        12.1045602535       10.3435381044        6.7864702932
  H        12.4141137693        8.7135969031        7.1389404091
  H        17.8838571736        9.0222207380       10.6548063264
  H        15.1063990508        8.4743615525       11.2603512827
  H         7.4578373584       11.3470796079       10.4000440031
  H         7.4471937366       10.2439827207        8.8631344843
  H         7.4356988779        9.6207111493       10.4966507620
  H        10.7561013376       11.9773008970       10.2112049039
  H         9.1958518499       12.6072065856        9.5686710130
  H         9.3064851455       12.1633189135       11.2507209591
  H         8.1187760107        5.0117890068        7.8282067138
  H         8.0302149815        6.6914889364        7.4174454304
  H        11.8590892210        9.1043781594       11.9785072542
  H        11.8875159746       10.9109542317        9.2082444304
  C        14.6261401303       10.4136161492        5.4822091858
  H        20.1813978217        9.6489098454        8.1615478229
  H        11.0158561476        5.4365099916        9.7569977415
  H        15.2304853939       10.0203267076        4.5864000701
  H        13.4706939044       10.3452330048        5.2175594807
  H        14.8656160309       11.4952915739        5.5955434260
  H         9.6543593112        9.9631210372       10.7626167736
      57
 i =      412, time =      206.000, E =      -287.9720605257
  C        17.4305332823       10.1904422076        6.2729087923
  C        16.4332127174        9.9041503582        7.2086896419
  C        16.8007216235        9.5434212382        8.5232501564
  C        18.1561617503        9.4592548122        8.9245288441
  C        19.1328111300        9.7356397613        7.9310523751
  C        18.7534585874       10.0078461622        6.6606570852
  C        15.7190782042        9.2796635533        9.4929005368
  C        14.3545614146        9.4575422356        9.2436984415
  C        13.9467663164       10.0569634037        7.9397758895
  C        14.9740465406        9.6743222478        6.7621625284
  C        13.4558922534        8.8722650690       10.2188563275
  C        11.9741198875        8.8588120925        9.9644065561
  C        11.5810206179        9.8999190752        8.9068876114
  C        12.4982496332        9.7258654598        7.6353374565
  C        11.4484190825        7.4520667885        9.4979600919
  C        10.2959496731        7.3238896422        8.5731718414
  C         9.5786161298        8.5351937414        8.1440438844
  C        10.0664320789        9.9243326724        8.6602924492
  N         9.3314515554       10.4941713440        9.9634481550
  C         9.6743504301       11.9375352610       10.2682002329
  O        11.2087058039        9.1039362187       11.2645757064
  O        11.9797217843        6.3978063404        9.9194805359
  C         9.6669662115        6.0639318598        8.5823803630
  O        10.0336025353        5.0827560084        9.3983808316
  O         8.5323392110        8.5287829343        7.4002547165
  O        13.8507324738        8.3008433430       11.3071179592
  O        14.8721262516        8.2812031000        6.5457804180
  O        16.0861223670        8.7617719212       10.6708164652
  O        18.6562326744        9.2493197311       10.1530233454
  N         8.5093565301        5.9153044070        7.8745985019
  C         7.7779466840       10.4665437385        9.8792885166
  H        17.2525185586       10.4442335773        5.2388314292
  H        19.5077171682       10.1225086431        5.9413197894
  H         9.8475520497       10.6016808308        7.8414900448
  H        15.7022520513        7.8597680206        6.6398102660
  H        14.0018960387       11.1294230714        8.0466494338
  H        12.1054110389       10.3538730000        6.8028180589
  H        12.4036459556        8.7125796681        7.1392215550
  H        17.8680095587        9.0220744197       10.6709755000
  H        15.1087504142        8.4762459590       11.2591076789
  H         7.4569939491       11.3611641220       10.3906969843
  H         7.4601489500       10.2520571454        8.8636479242
  H         7.4366887564        9.6168877847       10.4994596999
  H        10.7482694694       11.9677269819       10.2185220998
  H         9.2032328707       12.6176901123        9.5723581997
  H         9.3092624665       12.1713620807       11.2569577026
  H         8.1210052487        5.0147282494        7.8320585528
  H         8.0344138358        6.7087972061        7.4075133422
  H        11.8597592179        9.0969233563       11.9887557216
  H        11.8965203898       10.9042896371        9.2158895463
  C        14.6260968551       10.4130536114        5.4799297692
  H        20.1840838995        9.6432409002        8.1656576208
  H        11.0247143922        5.4468453639        9.7595566365
  H        15.2276137780       10.0073027198        4.5799710134
  H        13.4642981295       10.3461456832        5.2106582583
  H        14.8731085285       11.5002521596        5.5940091386
  H         9.6543968482        9.9651302061       10.7547340818
      57
 i =      413, time =      206.500, E =      -287.9739969069
  C        17.4317545660       10.1867893375        6.2730606295
  C        16.4328134740        9.9043179655        7.2071644861
  C        16.8010135022        9.5455951730        8.5225271984
  C        18.1539247591        9.4610665364        8.9255633635
  C        19.1346189561        9.7346042613        7.9304301183
  C        18.7516250625       10.0080167982        6.6599897759
  C        15.7208087227        9.2798850901        9.4898715604
  C        14.3532210160        9.4585969459        9.2450275597
  C        13.9479582752       10.0567046761        7.9404290161
  C        14.9757662650        9.6746392919        6.7597534143
  C        13.4601163043        8.8704318611       10.2167151303
  C        11.9757902822        8.8556408690        9.9646807151
  C        11.5786119027        9.8983414279        8.9052432426
  C        12.5003853091        9.7268106661        7.6367259616
  C        11.4486098582        7.4498553459        9.4970792979
  C        10.2982702514        7.3264759755        8.5747004196
  C         9.5768620027        8.5301734372        8.1430724867
  C        10.0646441137        9.9230650632        8.6600495187
  N         9.3297096360       10.4937851254        9.9605429524
  C         9.6730829266       11.9348517924       10.2705039259
  O        11.2087352791        9.1027992028       11.2638679449
  O        11.9822727946        6.3981182053        9.9196087787
  C         9.6649008011        6.0629333089        8.5816712417
  O        10.0325355409        5.0834353137        9.3999998018
  O         8.5350206731        8.5309008971        7.4031207772
  O        13.8487611813        8.2995309562       11.3083138672
  O        14.8679021085        8.2830198765        6.5427409778
  O        16.0857347412        8.7637091043       10.6684020468
  O        18.6581063174        9.2506572998       10.1527562839
  N         8.5141153900        5.9141542431        7.8758729135
  C         7.7765526328       10.4703068616        9.8767520070
  H        17.2496645341       10.4323195625        5.2312944506
  H        19.5155716051       10.1176715902        5.9447501039
  H         9.8489284402       10.6102718851        7.8303537705
  H        15.6977474471        7.8606189040        6.6388414378
  H        14.0021320369       11.1394311753        8.0562612177
  H        12.1065898512       10.3646864548        6.8207276208
  H        12.3936180726        8.7128501644        7.1417370183
  H        17.8508233482        9.0211114500       10.6896977308
  H        15.1113646948        8.4784799804       11.2560937093
  H         7.4548756505       11.3763564406       10.3803319875
  H         7.4729603112       10.2614313142        8.8633930303
  H         7.4379474565        9.6132755211       10.5018037819
  H        10.7417218158       11.9596189667       10.2263979340
  H         9.2104587814       12.6283821412        9.5747722193
  H         9.3120099955       12.1793860003       11.2646026634
  H         8.1213316154        5.0139477712        7.8361861909
  H         8.0404308288        6.7259942076        7.3979240698
  H        11.8610827017        9.0887248416       11.9992095829
  H        11.9053998145       10.8974973182        9.2248217970
  C        14.6257959557       10.4125867569        5.4773010276
  H        20.1871022758        9.6374614682        8.1704655295
  H        11.0322107736        5.4567776430        9.7613135064
  H        15.2222693013        9.9954350194        4.5767423869
  H        13.4639047931       10.3469997275        5.2048778870
  H        14.8800743530       11.5037547914        5.5920401233
  H         9.6559859428        9.9648519346       10.7488542959
      57
 i =      414, time =      207.000, E =      -287.9757760258
  C        17.4328228069       10.1830830245        6.2732365840
  C        16.4323932159        9.9045503345        7.2054679558
  C        16.8010300436        9.5477292751        8.5221050437
  C        18.1520415440        9.4630575745        8.9263285300
  C        19.1363662500        9.7334174493        7.9300648319
  C        18.7497982797       10.0082885885        6.6592876942
  C        15.7227464842        9.2799705610        9.4870426826
  C        14.3517879668        9.4594342484        9.2465139682
  C        13.9491914953       10.0564611476        7.9409875540
  C        14.9774477606        9.6750452644        6.7575508671
  C        13.4644719170        8.8686928784       10.2143927903
  C        11.9772039769        8.8524538723        9.9650067040
  C        11.5764085417        9.8968584095        8.9036054498
  C        12.5021956957        9.7275120523        7.6378107022
  C        11.4486560057        7.4476735412        9.4960163382
  C        10.3007711914        7.3295518832        8.5762406064
  C         9.5747645466        8.5251229887        8.1423279871
  C        10.0630090236        9.9217746850        8.6597825288
  N         9.3276813522       10.4936104302        9.9572868658
  C         9.6718851426       11.9320521799       10.2727313493
  O        11.2089067280        9.1016639685       11.2629927428
  O        11.9849181119        6.3984260070        9.9198528515
  C         9.6627094592        6.0616036230        8.5807959591
  O        10.0314018549        5.0843068893        9.4016033686
  O         8.5378942911        8.5330237386        7.4061348110
  O        13.8468006549        8.2982996440       11.3095303572
  O        14.8633829038        8.2847749066        6.5397012006
  O        16.0853985751        8.7656581973       10.6659854089
  O        18.6597646451        9.2519316750       10.1525475669
  N         8.5189748505        5.9132397312        7.8771536420
  C         7.7753671251       10.4737083339        9.8745161802
  H        17.2460653415       10.4205034131        5.2240622992
  H        19.5255926840       10.1135522347        5.9456620409
  H         9.8496734576       10.6192285619        7.8200194155
  H        15.6972176744        7.8596832359        6.6383528965
  H        14.0028008702       11.1505471986        8.0655505339
  H        12.1079869714       10.3759212266        6.8394659750
  H        12.3843202257        8.7145473386        7.1463548189
  H        17.8345744587        9.0199650117       10.7090860508
  H        15.1141304765        8.4809803133       11.2514476220
  H         7.4516742567       11.3918868775       10.3689742709
  H         7.4851269441       10.2717520197        8.8618567499
  H         7.4394744466        9.6104552263       10.5033113994
  H        10.7370943216       11.9531250819       10.2346559173
  H         9.2175366610       12.6387949198        9.5760888604
  H         9.3147355022       12.1870133215       11.2730866407
  H         8.1197739597        5.0096330445        7.8405170852
  H         8.0487587420        6.7416542258        7.3895006522
  H        11.8624143324        9.0799105948       12.0089074745
  H        11.9138340062       10.8906550030        9.2347942017
  C        14.6252533284       10.4122416149        5.4743593053
  H        20.1901785348        9.6317086671        8.1757722801
  H        11.0381311281        5.4660599482        9.7622058915
  H        15.2145618099        9.9850622123        4.5768325514
  H        13.4695205842       10.3478098031        5.2004100959
  H        14.8863057877       11.5053786409        5.5895526548
  H         9.6590887250        9.9622041967       10.7452169751
      57
 i =      415, time =      207.500, E =      -287.9774759087
  C        17.4337067706       10.1793348377        6.2733776888
  C        16.4319579339        9.9048414753        7.2036072282
  C        16.8007638059        9.5498265703        8.5219730809
  C        18.1505350394        9.4652219777        8.9268373764
  C        19.1380455299        9.7320818767        7.9299603032
  C        18.7480661034       10.0086518787        6.6585406654
  C        15.7248613491        9.2799342882        9.4844056735
  C        14.3503081347        9.4600550176        9.2481363420
  C        13.9504675408       10.0563030526        7.9414667226
  C        14.9790719979        9.6755481792        6.7555564969
  C        13.4689136007        8.8670351987       10.2119157485
  C        11.9783604329        8.8492534087        9.9653675933
  C        11.5744348683        9.8954660473        8.9020108213
  C        12.5036759544        9.7279699534        7.6386299134
  C        11.4485687093        7.4455565058        9.4947798403
  C        10.3034237052        7.3330520521        8.5777759913
  C         9.5723818374        8.5200928368        8.1418557220
  C        10.0615164965        9.9205183421        8.6594264451
  N         9.3253796874       10.4936432869        9.9537068787
  C         9.6707203878       11.9291821757       10.2749034981
  O        11.2092562684        9.1005282451       11.2619920982
  O        11.9876534310        6.3987073542        9.9202101730
  C         9.6604593210        6.0599565704        8.5797869154
  O        10.0302059780        5.0853788355        9.4031987723
  O         8.5409206489        8.5351350368        7.4092680213
  O        13.8448637336        8.2971511510       11.3107598370
  O        14.8586138315        8.2864494147        6.5366570269
  O        16.0851212146        8.7676202123       10.6635737002
  O        18.6611070616        9.2531189772       10.1524689379
  N         8.5238598261        5.9125806756        7.8783793521
  C         7.7743830124       10.4767726267        9.8726340686
  H        17.2418548884       10.4087024516        5.2175933795
  H        19.5371930270       10.1100923177        5.9444498345
  H         9.8499394563       10.6278766971        7.8111762280
  H        15.6999802018        7.8572475146        6.6382687293
  H        14.0038501062       11.1618651559        8.0743469124
  H        12.1094890728       10.3877128849        6.8585548534
  H        12.3758476175        8.7176770811        7.1528895818
  H        17.8208151334        9.0191228013       10.7277873787
  H        15.1169851891        8.4836889747       11.2453078894
  H         7.4475751388       11.4072100836       10.3565038885
  H         7.4964054123       10.2828217803        8.8586377946
  H         7.4412535231        9.6088452660       10.5037188766
  H        10.7347411681       11.9482217734       10.2432488367
  H         9.2246091935       12.6485899746        9.5765759139
  H         9.3174981359       12.1939957252       11.2819048013
  H         8.1165833575        5.0024644886        7.8450616549
  H         8.0597649896        6.7549290071        7.3827293244
  H        11.8632055239        9.0704927591       12.0171439980
  H        11.9216552556       10.8837189657        9.2456809809
  C        14.6244910877       10.4120315636        5.4711196906
  H        20.1930779318        9.6260274221        8.1814491914
  H        11.0424509980        5.4746155042        9.7622389662
  H        15.2046635967        9.9762311869        4.5801028841
  H        13.4808221026       10.3485909235        5.1972845408
  H        14.8917480336       11.5049130691        5.5864544943
  H         9.6635593557        9.9573427331       10.7436307015
      57
 i =      416, time =      208.000, E =      -287.9789789789
  C        17.4343793714       10.1755499274        6.2734297204
  C        16.4315112946        9.9051845598        7.2015916097
  C        16.8002112381        9.5518938909        8.5221172156
  C        18.1494202408        9.4675553082        8.9271070653
  C        19.1396537066        9.7305997889        7.9301154095
  C        18.7465248244       10.0090988102        6.6577276003
  C        15.7271239518        9.2797908217        9.4819487356
  C        14.3488269944        9.4604629953        9.2498721125
  C        13.9517889060       10.0562945953        7.9418831313
  C        14.9806221599        9.6761567308        6.7537678561
  C        13.4733994014        8.8654417952       10.2093104674
  C        11.9792620841        8.8460377975        9.9657454994
  C        11.5727106512        9.8941591527        8.9004942874
  C        12.5048280464        9.7281967574        7.6392295102
  C        11.4483626887        7.4435337523        9.4933799272
  C        10.3062000416        7.3369109605        8.5792930180
  C         9.5697726527        8.5151277948        8.1417002045
  C        10.0601558155        9.9193443367        8.6589265514
  N         9.3228258351       10.4938644812        9.9498472322
  C         9.6695664893       11.9262858085       10.2770426807
  O        11.2098129952        9.0993879585       11.2608982961
  O        11.9904753359        6.3989431560        9.9206766735
  C         9.6582171427        6.0580105769        8.5786771148
  O        10.0289492770        5.0866576176        9.4047934877
  O         8.5440620413        8.5372197404        7.4124935416
  O        13.8429598485        8.2960866868       11.3119951233
  O        14.8536591227        8.2880126817        6.5336026871
  O        16.0849100387        8.7695978267       10.6611712928
  O        18.6620631971        9.2542049836       10.1525733481
  N         8.5287017622        5.9121503526        7.8795002736
  C         7.7735896095       10.4795335759        9.8711320316
  H        17.2371572468       10.3968392785        5.2122761091
  H        19.5496528186       10.1072138326        5.9416421421
  H         9.8498530626       10.6356469034        7.8043728802
  H        15.7049391047        7.8538126061        6.6384588214
  H        14.0052279787       11.1725518051        8.0824971131
  H        12.1109760870       10.4002125819        6.8775428232
  H        12.3682565584        8.7221231851        7.1610907423
  H        17.8106334687        9.0189375771       10.7447505596
  H        15.1198780547        8.4865448551       11.2378349546
  H         7.4427633176       11.4218243380       10.3428229319
  H         7.5066253658       10.2944812107        8.8534959559
  H         7.4432344056        9.6087457949       10.5028390183
  H        10.7348087945       11.9448563646       10.2521446393
  H         9.2318244899       12.6574419050        9.5765148307
  H         9.3203519624       12.2001014108       11.2905596947
  H         8.1121675448        4.9934592375        7.8498417868
  H         8.0736340207        6.7652597958        7.3779157929
  H        11.8630348435        9.0604824988       12.0233673028
  H        11.9287144466       10.8766359646        9.2573583126
  C        14.6235406306       10.4119657571        5.4676123907
  H        20.1955810081        9.6204560252        8.1873772132
  H        11.0451895454        5.4823782284        9.7614435751
  H        15.1928601505        9.9688871041        4.5862457084
  H        13.4972150313       10.3493453905        5.1954663645
  H        14.8963890481       11.5022900238        5.5826694937
  H         9.6691495804        9.9506121609       10.7436292091
      57
 i =      417, time =      208.500, E =      -287.9801279018
  C        17.4348241191       10.1716882926        6.2733456551
  C        16.4310503970        9.9055757620        7.1994109586
  C        16.7993655660        9.5539624122        8.5225236278
  C        18.1486957556        9.4700799097        8.9271572786
  C        19.1412059158        9.7289570553        7.9305279789
  C        18.7452574703       10.0096276401        6.6568137913
  C        15.7295297079        9.2795521663        9.4796345175
  C        14.3473743762        9.4606670690        9.2517157452
  C        13.9531723615       10.0564912394        7.9422576153
  C        14.9820983623        9.6768868386        6.7521624082
  C        13.4779364051        8.8638760079       10.2065763538
  C        11.9799208031        8.8427691662        9.9661258951
  C        11.5712355411        9.8929184980        8.8990744234
  C        12.5056683861        9.7282190191        7.6396646305
  C        11.4480533377        7.4416091880        9.4918125288
  C        10.3091027049        7.3411057526        8.5807947947
  C         9.5669685080        8.5102178285        8.1419076891
  C        10.0589036094        9.9182798074        8.6582338792
  N         9.3200194993       10.4942472646        9.9457217300
  C         9.6684081666       11.9233730810       10.2791927031
  O        11.2106054656        9.0982260809       11.2597201966
  O        11.9934098541        6.3991197642        9.9212524825
  C         9.6560272644        6.0557659044        8.5774869784
  O        10.0276167104        5.0881629171        9.4064120999
  O         8.5473169138        8.5392848401        7.4158206242
  O        13.8410761562        8.2950957862       11.3132417852
  O        14.8485384492        8.2894436367        6.5305005502
  O        16.0847706742        8.7716162433       10.6587555839
  O        18.6625953347        9.2551938033       10.1528999193
  N         8.5334899559        5.9118873352        7.8804885662
  C         7.7729669878       10.4820573043        9.8699930629
  H        17.2320300844       10.3847267915        5.2083594115
  H        19.5623313351       10.1048067013        5.9377857039
  H         9.8495090505       10.6421600441        7.7999513457
  H        15.7108601845        7.8499438935        6.6387659205
  H        14.0069025116       11.1819952163        8.0899483828
  H        12.1123499546       10.4136950567        6.8962201099
  H        12.3614937183        8.7277042713        7.1707406498
  H        17.8046522959        9.0196517863       10.7593686871
  H        15.1228002943        8.4895156122       11.2291205474
  H         7.4373593701       11.4354431872       10.3277227014
  H         7.5157888789       10.3067360478        8.8463232420
  H         7.4453529422        9.6103422396       10.5005479443
  H        10.7372349212       11.9429283542       10.2614168649
  H         9.2393961333       12.6651395322        9.5761736274
  H         9.3233650857       12.2051776574       11.2986816576
  H         8.1069659651        4.9836986754        7.8549295024
  H         8.0905524175        6.7724199807        7.3751659487
  H        11.8616154295        9.0497800661       12.0272500552
  H        11.9349477275       10.8692771679        9.2698300678
  C        14.6224344465       10.4120503084        5.4638464056
  H        20.1975222635        9.6149692488        8.1935129157
  H        11.0464205438        5.4893664359        9.7598596937
  H        15.1794164494        9.9628043979        4.5948662238
  H        13.5180033610       10.3500692426        5.1948403244
  H        14.9003018626       11.4975415165        5.5780932385
  H         9.6755999269        9.9424124211       10.7445633828
      57
 i =      418, time =      209.000, E =      -287.9806532522
  C        17.4350181670       10.1677840208        6.2730871970
  C        16.4305799916        9.9060028084        7.1971008403
  C        16.7982384336        9.5560230347        8.5231705991
  C        18.1483735036        9.4727695524        8.9270038506
  C        19.1426846958        9.7271717260        7.9311866420
  C        18.7443720108       10.0102269140        6.6557826740
  C        15.7320258317        9.2792332569        9.4774761716
  C        14.3460105537        9.4606712382        9.2536227137
  C        13.9546066156       10.0569355737        7.9426022483
  C        14.9834695598        9.6777407769        6.7507510840
  C        13.4824394288        8.8623310539       10.2037691132
  C        11.9803329773        8.8394747587        9.9664855478
  C        11.5700396290        9.8917502431        8.8977997124
  C        12.5061948452        9.7280750061        7.6399807724
  C        11.4476643948        7.4398232843        9.4901059063
  C        10.3120761383        7.3455308719        8.5822552959
  C         9.5640573890        8.5054528423        8.1425242895
  C        10.0577653525        9.9173657643        8.6573235901
  N         9.3170194171       10.4947530303        9.9414315982
  C         9.6672738989       11.9205090223       10.2813515379
  O        11.2116407475        9.0970490304       11.2584777030
  O        11.9964228763        6.3992222235        9.9219255634
  C         9.6539797041        6.0532696602        8.5762611643
  O        10.0262184780        5.0898844874        9.4080455372
  O         8.5506183870        8.5412942258        7.4191917240
  O        13.8392369040        8.2941893894       11.3144793979
  O        14.8433730794        8.2906905736        6.5273722467
  O        16.0847122576        8.7736569728       10.6563519568
  O        18.6626685474        9.2560734995       10.1534712627
  N         8.5381235310        5.9117199941        7.8813045514
  C         7.7725088544       10.4843581898        9.8691970291
  H        17.2266142401       10.3724447056        5.2060850653
  H        19.5743413303       10.1028209687        5.9334855653
  H         9.8489772269       10.6470029401        7.7982267150
  H        15.7163928966        7.8462846856        6.6390208673
  H        14.0088156729       11.1895071583        8.0965061301
  H        12.1135030845       10.4281286820        6.9140478937
  H        12.3556213597        8.7340227834        7.1813798142
  H        17.8033883462        9.0214192920       10.7709334739
  H        15.1256980140        8.4925086532       11.2194344187
  H         7.4315732318       11.4475673214       10.3113365747
  H         7.5237620181       10.3193810272        8.8373452645
  H         7.4474668856        9.6136836728       10.4968337078
  H        10.7417260573       11.9423755531       10.2709580259
  H         9.2473627515       12.6713401148        9.5757960399
  H         9.3265204084       12.2089796416       11.3057909104
  H         8.1015301613        4.9744696055        7.8602840520
  H         8.1102561753        6.7762000072        7.3745231037
  H        11.8588225783        9.0384919100       12.0285392866
  H        11.9401687894       10.8616713548        9.2828532166
  C        14.6212420904       10.4122893226        5.4599241520
  H        20.1987305895        9.6096502701        8.1997025677
  H        11.0461993977        5.4954489375        9.7575695576
  H        15.1649690444        9.9577913384        4.6052521764
  H        13.5417699694       10.3507269788        5.1952403814
  H        14.9035108293       11.4909081433        5.5727206602
  H         9.6824896743        9.9333632231       10.7456895531
      57
 i =      419, time =      209.500, E =      -287.9804898791
  C        17.4349495531       10.1638928783        6.2726317334
  C        16.4301066324        9.9064490835        7.1947168603
  C        16.7968594714        9.5580556422        8.5240248023
  C        18.1484526480        9.4755784230        8.9266667109
  C        19.1440636478        9.7252766661        7.9320671262
  C        18.7439627428       10.0108797141        6.6546312804
  C        15.7345414250        9.2788515626        9.4754994092
  C        14.3448020600        9.4604851530        9.2555330022
  C        13.9560695249       10.0576493610        7.9429262576
  C        14.9846980214        9.6787121169        6.7495481662
  C        13.4867960856        8.8608074102       10.2009652975
  C        11.9804984085        8.8362023650        9.9667987903
  C        11.5691516913        9.8906653026        8.8967226572
  C        12.5064096702        9.7278225772        7.6402219628
  C        11.4472272060        7.4382201024        9.4883040637
  C        10.3150452379        7.3500484408        8.5836407041
  C         9.5611473739        8.5009484435        8.1435833526
  C        10.0567534257        9.9166361768        8.6561941898
  N         9.3139087760       10.4953364938        9.9371080583
  C         9.6662167585       11.9177690284       10.2835007922
  O        11.2129059312        9.0958715036       11.2571874242
  O        11.9994579576        6.3992399125        9.9226762296
  C         9.6521743957        6.0505925551        8.5750526034
  O        10.0247736873        5.0917953447        9.4096739062
  O         8.5538772444        8.5431999258        7.4225268125
  O        13.8374754457        8.2933825402       11.3156792869
  O        14.8383078577        8.2917034322        6.5242611308
  O        16.0847422505        8.7756893529       10.6539994488
  O        18.6622723643        9.2568330353       10.1542908620
  N         8.5424878041        5.9115692900        7.8819173265
  C         7.7722088071       10.4864426070        9.8686926241
  H        17.2210700956       10.3601771614        5.2055575819
  H        19.5848111616       10.1012220631        5.9293199030
  H         9.8483056899       10.6498871035        7.7993191000
  H        15.7203147042        7.8434169322        6.6390676368
  H        14.0108985550       11.1945446343        8.1019762289
  H        12.1143590959       10.4433000981        6.9304747203
  H        12.3506880398        8.7405256733        7.1924110478
  H        17.8070480486        9.0242926521       10.7789264340
  H        15.1285127127        8.4954128912       11.2091371795
  H         7.4256386095       11.4577456473       10.2939783764
  H         7.5304397239       10.3321468595        8.8270742226
  H         7.4493860951        9.6186352838       10.4918214767
  H        10.7477467278       11.9430942661       10.2805954594
  H         9.2556718130       12.6757492311        9.5755852753
  H         9.3297482226       12.2112973587       11.3114703421
  H         8.0964005361        4.9669817231        7.8658071600
  H         8.1321715422        6.7766253865        7.3758520457
  H        11.8547279626        9.0267969570       12.0272180158
  H        11.9441988166       10.8539182326        9.2960937397
  C        14.6200615985       10.4126808965        5.4559948978
  H        20.1990951912        9.6046057571        8.2057686892
  H        11.0446317120        5.5004797216        9.7547002288
  H        15.1503671226        9.9535609532        4.6164339995
  H        13.5665208227       10.3512619697        5.1963917435
  H        14.9060745136       11.4828420994        5.5666122856
  H         9.6893424881        9.9241628145       10.7462644989
      57
 i =      420, time =      210.000, E =      -287.9796361481
  C        17.4346169335       10.1599669512        6.2719598480
  C        16.4296235547        9.9069083737        7.1922570023
  C        16.7952322511        9.5600943322        8.5250692270
  C        18.1489211816        9.4785317085        8.9261584600
  C        19.1453517559        9.7232585139        7.9331608170
  C        18.7440889768       10.0115846929        6.6533360784
  C        15.7370698990        9.2784143167        9.4736789979
  C        14.3437802711        9.4601180572        9.2574341086
  C        13.9575751629       10.0586546620        7.9432455755
  C        14.9857797955        9.6798163522        6.7485323443
  C        13.4910095273        8.8592647227       10.1981701886
  C        11.9804259993        8.8329148828        9.9670487803
  C        11.5685690705        9.8896440411        8.8958629001
  C        12.5063258271        9.7275288393        7.6404347916
  C        11.4467654002        7.4367943695        9.4864083286
  C        10.3180123755        7.3546370084        8.5849560952
  C         9.5582699953        8.4966980788        8.1451351284
  C        10.0558544591        9.9160929366        8.6548319374
  N         9.3106914920       10.4959689312        9.9327659859
  C         9.6652748081       11.9151477266       10.2856745287
  O        11.2144084324        9.0946791048       11.2558211907
  O        12.0025349629        6.3991675861        9.9235014489
  C         9.6506572179        6.0477419951        8.5738821609
  O        10.0232649001        5.0939127093        9.4113183861
  O         8.5570889728        8.5450050458        7.4258324826
  O        13.8357771203        8.2926676609       11.3168438782
  O        14.8333391412        8.2924714548        6.5211298009
  O        16.0848667845        8.7777354619       10.6516744670
  O        18.6614075601        9.2574863438       10.1553695715
  N         8.5466003728        5.9113525110        7.8823263341
  C         7.7720520534       10.4883754316        9.8683867195
  H        17.2153940461       10.3478155183        5.2067149518
  H        19.5932902991       10.0999428436        5.9256579338
  H         9.8474989859       10.6507540381        7.8031809827
  H        15.7217854716        7.8417035154        6.6387829403
  H        14.0131403303       11.1968988586        8.1063495309
  H        12.1149118061       10.4592810501        6.9454961421
  H        12.3465714216        8.7467540279        7.2034847189
  H        17.8156608665        9.0283205173       10.7832808788
  H        15.1312734205        8.4981967995       11.1983378669
  H         7.4196134551       11.4659256277       10.2755805427
  H         7.5359505138       10.3451016341        8.8159244034
  H         7.4509421782        9.6250393122       10.4856111061
  H        10.7547819331       11.9449638218       10.2904002266
  H         9.2644405742       12.6782853641        9.5756805103
  H         9.3330289178       12.2120444890       11.3155765630
  H         8.0918859023        4.9620121554        7.8715197783
  H         8.1561318145        6.7739712052        7.3788831003
  H        11.8494656982        9.0145624096       12.0234688153
  H        11.9470060476       10.8459447216        9.3095624553
  C        14.6189792957       10.4132293669        5.4521222729
  H        20.1985888665        9.5998001766        8.2117109439
  H        11.0418208245        5.5044670387        9.7513279420
  H        15.1361565782        9.9496141406        4.6276010768
  H        13.5905458908       10.3516147811        5.1979565455
  H        14.9081653255       11.4737302727        5.5596985551
  H         9.6958855589        9.9152264157       10.7456569625
      57
 i =      421, time =      210.500, E =      -287.9783355409
  C        17.4340293554       10.1560200474        6.2710720787
  C        16.4291309103        9.9073663545        7.1897612654
  C        16.7933890738        9.5621407625        8.5262701500
  C        18.1497584554        9.4816081697        8.9254962104
  C        19.1465333850        9.7211364630        7.9344408108
  C        18.7447966198       10.0123291442        6.6519009081
  C        15.7395628387        9.2779338026        9.4720251790
  C        14.3429942209        9.4595835968        9.2592807050
  C        13.9591121042       10.0599474826        7.9435684823
  C        14.9866906334        9.6810510755        6.7477008366
  C        13.4950120587        8.8576871064       10.1954360148
  C        11.9801232319        8.8296294412        9.9672138917
  C        11.5682995953        9.8886832586        8.8952551569
  C        12.5059526092        9.7272764024        7.6406553345
  C        11.4463125514        7.4355619354        9.4844519413
  C        10.3209320800        7.3592019524        8.5861846870
  C         9.5555018840        8.4927676295        8.1472082662
  C        10.0550742387        9.9157391114        8.6532554378
  N         9.3074208124       10.4966166943        9.9284838561
  C         9.6645119987       11.9126760340       10.2878679709
  O        11.2161260518        9.0934787664       11.2543605507
  O        12.0056219679        6.3990034241        9.9243845254
  C         9.6494997650        6.0447717762        8.5727888069
  O        10.0216983134        5.0962202762        9.4129729240
  O         8.5601956576        8.5466820156        7.4290607363
  O        13.8341552029        8.2920501612       11.3179554594
  O        14.8285263633        8.2929783694        6.5179926050
  O        16.0850908303        8.7797835208       10.6493914028
  O        18.6600963505        9.2580383842       10.1566937546
  N         8.5504237250        5.9109924602        7.8825330688
  C         7.7720317057       10.4901885602        9.8681762168
  H        17.2096504443       10.3354749399        5.2093769305
  H        19.5993077756       10.0989572978        5.9228230004
  H         9.8465446902       10.6496259815        7.8095928845
  H        15.7201943767        7.8414017972        6.6380778453
  H        14.0155030522       11.1964477473        8.1095559879
  H        12.1151865012       10.4757887456        6.9589406691
  H        12.3432077008        8.7521109928        7.2140610444
  H        17.8289923389        9.0334422669       10.7839978512
  H        15.1339749033        8.5007852660       11.1873172730
  H         7.4136268875       11.4719981568       10.2564146105
  H         7.5403399201       10.3580984231        8.8045671819
  H         7.4519077254        9.6325364828       10.4784651385
  H        10.7621668972       11.9478358607       10.3002784161
  H         9.2736076098       12.6788740649        9.5761628097
  H         9.3362572249       12.2111419536       11.3179853267
  H         8.0882621774        4.9602085917        7.8773320898
  H         8.1814865490        6.7687050986        7.3831806161
  H        11.8433782577        9.0018257374       12.0176840920
  H        11.9485201995       10.8378349814        9.3230621965
  C        14.6181147950       10.4139297296        5.4484437420
  H        20.1972427320        9.5952726774        8.2174483733
  H        11.0379127537        5.5073471533        9.7475895414
  H        15.1231533061        9.9454577761        4.6376997384
  H        13.6114904674       10.3517021139        5.1995180290
  H        14.9099476796       11.4641994558        5.5520260907
  H         9.7017726487        9.9070459142       10.7433540558
      57
 i =      422, time =      211.000, E =      -287.9769864829
  C        17.4332038088       10.1520443771        6.2699779510
  C        16.4286257643        9.9078103435        7.1872597553
  C        16.7913599896        9.5642076414        8.5275967076
  C        18.1509386889        9.4848010305        8.9246938003
  C        19.1475977407        9.7189210090        7.9358820843
  C        18.7461101362       10.0131033008        6.6503318449
  C        15.7419846037        9.2774189885        9.4705416002
  C        14.3424846865        9.4588946205        9.2610363878
  C        13.9606749772       10.0615143324        7.9439022236
  C        14.9874120415        9.6824173987        6.7470446675
  C        13.4987587303        8.8560509507       10.1928008357
  C        11.9795987019        8.8263472113        9.9672746186
  C        11.5683437577        9.8877731475        8.8949263553
  C        12.5052984535        9.7271523032        7.6409128694
  C        11.4459021818        7.4345260257        9.4824607347
  C        10.3237750868        7.3636735449        8.5873187886
  C         9.5529011409        8.4891992404        8.1498321676
  C        10.0544166211        9.9155637133        8.6514903424
  N         9.3041309909       10.4972550846        9.9243092181
  C         9.6639908284       11.9103622918       10.2900836178
  O        11.2180359431        9.0922739324       11.2527700256
  O        12.0087011086        6.3987488741        9.9253118171
  C         9.6487588526        6.0417237489        8.5718037281
  O        10.0200733430        5.0987099385        9.4146388074
  O         8.5631561647        8.5482138659        7.4321812471
  O        13.8326135097        8.2915315427       11.3190020651
  O        14.8238810429        8.2932235799        6.5148469991
  O        16.0854192424        8.7818312121       10.6471525366
  O        18.6583741905        9.2585015782       10.1582417731
  N         8.5539584016        5.9104151496        7.8825536972
  C         7.7721438267       10.4919242786        9.8679455156
  H        17.2038522399       10.3232255692        5.2132486556
  H        19.6026016477       10.0982470661        5.9209979815
  H         9.8453979947       10.6466615579        7.8181996193
  H        15.7152477140        7.8425994656        6.6369014262
  H        14.0179676391       11.1932540478        8.1115789713
  H        12.1152515341       10.4925246253        6.9708038086
  H        12.3404998217        8.7560573486        7.2236787209
  H        17.8466031115        9.0395454910       10.7813330587
  H        15.1366373713        8.5031228823       11.1762991181
  H         7.4077499428       11.4760084392       10.2367119875
  H         7.5436953681       10.3710404384        8.7936391524
  H         7.4520424103        9.6406959452       10.4706837169
  H        10.7692822852       11.9515570032       10.3101785331
  H         9.2831137070       12.6775384120        9.5770489220
  H         9.3393126226       12.2085630416       11.3187102353
  H         8.0856528003        4.9619224923        7.8831671096
  H         8.2076063262        6.7614904992        7.3881796059
  H        11.8369067541        8.9885342963       12.0104077746
  H        11.9487155511       10.8296648466        9.3364780669
  C        14.6175820996       10.4147738921        5.4450741258
  H        20.1951485432        9.5910294628        8.2229493192
  H        11.0330572359        5.5090910706        9.7436171321
  H        15.1120638901        9.9405657704        4.6457689776
  H        13.6271331371       10.3514384029        5.2006591515
  H        14.9116231506       11.4549114296        5.5436196538
  H         9.7067365325        9.8999778852       10.7389871274
      57
 i =      423, time =      211.500, E =      -287.9760646194
  C        17.4321650660       10.1480267545        6.2686964811
  C        16.4281041229        9.9082276570        7.1847819055
  C        16.7891776673        9.5663104191        8.5290178222
  C        18.1524318673        9.4881064717        8.9237643579
  C        19.1485338130        9.7166215202        7.9374581489
  C        18.7480345832       10.0138977051        6.6486416006
  C        15.7443022153        9.2768774557        9.4692325670
  C        14.3422888305        9.4580633934        9.2626664721
  C        13.9622585624       10.0633298225        7.9442515520
  C        14.9879263293        9.6839157253        6.7465539742
  C        13.5022097990        8.8543313961       10.1902994510
  C        11.9788612153        8.8230667564        9.9672125405
  C        11.5686984938        9.8869018121        8.8948999590
  C        12.5043695844        9.7272421887        7.6412284306
  C        11.4455690682        7.4336843615        9.4804601650
  C        10.3265167925        7.3679890656        8.5883530901
  C         9.5505179091        8.4860302308        8.1530335506
  C        10.0538878342        9.9155445883        8.6495734080
  N         9.3008495707       10.4978661013        9.9202760350
  C         9.6637728207       11.9082033486       10.2923225241
  O        11.2201113797        9.0910695468       11.2510046119
  O        12.0117569492        6.3984082224        9.9262699946
  C         9.6484833492        6.0386377457        8.5709533316
  O        10.0183881467        5.1013745896        9.4163194224
  O         8.5659339101        8.5495869733        7.4351686849
  O        13.8311539320        8.2911127930       11.3199726594
  O        14.8193864054        8.2932177972        6.5116861857
  O        16.0858572493        8.7838774867       10.6449580325
  O        18.6562946027        9.2588937928       10.1599772306
  N         8.5572247617        5.9095512209        7.8824156900
  C         7.7723890610       10.4936252552        9.8675756010
  H        17.1979848758       10.3111377335        5.2179376964
  H        19.6030763976       10.0978071333        5.9202429387
  H         9.8439840077       10.6421416827        7.8285115224
  H        15.7069450558        7.8452302378        6.6352412557
  H        14.0205261647       11.1875420158        8.1124331882
  H        12.1152033532       10.5091333957        6.9811563095
  H        12.3383514337        8.7581476351        7.2319406351
  H        17.8677724369        9.0464400922       10.7758087755
  H        15.1392887266        8.5051611411       11.1654899319
  H         7.4020194811       11.4781090858       10.2167261171
  H         7.5461081093       10.3838244008        8.7837266347
  H         7.4510933838        9.6490238421       10.4626048001
  H        10.7755737683       11.9559693828       10.3200535544
  H         9.2928718537       12.6743778148        9.5782945108
  H         9.3420481321       12.2043220421       11.3178745567
  H         8.0840483295        4.9672453592        7.8889434929
  H         8.2338260550        6.7531723563        7.3931936434
  H        11.8305769202        8.9745881749       12.0023015551
  H        11.9475930440       10.8215313727        9.3497254640
  C        14.6174730685       10.4157451333        5.4421058875
  H        20.1924499510        9.5870648670        8.2282055843
  H        11.0274104333        5.5096825983        9.7395475593
  H        15.1034661235        9.9344626938        4.6510043328
  H        13.6356277506       10.3507518497        5.2010342808
  H        14.9134085396       11.4465615425        5.5345011028
  H         9.7105569792        9.8942813112       10.7323252208
      57
 i =      424, time =      212.000, E =      -287.9756834991
  C        17.4309576756       10.1439966215        6.2672700624
  C        16.4275672301        9.9086009245        7.1823850699
  C        16.7869026577        9.5684421913        8.5304858343
  C        18.1541855425        9.4914842819        8.9227323233
  C        19.1493208025        9.7142734499        7.9391225027
  C        18.7505308714       10.0146938365        6.6468697205
  C        15.7464592844        9.2763219815        9.4681174075
  C        14.3424406473        9.4571112324        9.2641202360
  C        13.9638391143       10.0653344928        7.9446144124
  C        14.9882117314        9.6855276760        6.7462237092
  C        13.5052917997        8.8525238315       10.1879906556
  C        11.9779292021        8.8198224451        9.9670115782
  C        11.5693522301        9.8860656383        8.8951948152
  C        12.5031816387        9.7276202256        7.6416103620
  C        11.4453516026        7.4330389464        9.4784977779
  C        10.3291052319        7.3720430768        8.5892745257
  C         9.5484216169        8.4833279097        8.1567954071
  C        10.0535022934        9.9156479951        8.6475745885
  N         9.2976356905       10.4984315406        9.9164512909
  C         9.6639165162       11.9062096782       10.2945578229
  O        11.2222994269        9.0898862303       11.2490351779
  O        12.0147412545        6.3979925292        9.9272351675
  C         9.6487139455        6.0355883775        8.5702691454
  O        10.0166603755        5.1041765053        9.4179998419
  O         8.5684661816        8.5507757908        7.4379689925
  O        13.8297934000        8.2907988593       11.3208465269
  O        14.8150536839        8.2929837288        6.5085363029
  O        16.0864049965        8.7858986229       10.6428319827
  O        18.6539602595        9.2592354257       10.1618224739
  N         8.5602242642        5.9083509760        7.8821579610
  C         7.7727685686       10.4953117368        9.8669562818
  H        17.1920791897       10.2994187181        5.2229200040
  H        19.6008094853       10.0976494312        5.9204988050
  H         9.8422153541       10.6365251920        7.8397845236
  H        15.6956891829        7.8490392642        6.6331467788
  H        14.0231520888       11.1797727166        8.1121596116
  H        12.1151534501       10.5250349766        6.9900028880
  H        12.3367051241        8.7580816792        7.2384535948
  H        17.8911367399        9.0537515786       10.7683585217
  H        15.1419376763        8.5068378755       11.1551994022
  H         7.3965055179       11.4785344556       10.1969526028
  H         7.5476409827       10.3961904403        8.7754310126
  H         7.4488253102        9.6569069449       10.4546710118
  H        10.7805199779       11.9608601206       10.3297472275
  H         9.3026555342       12.6696085918        9.5797803507
  H         9.3442614088       12.1985285579       11.3157224291
  H         8.0833133282        4.9759223617        7.8945144804
  H         8.2591655075        6.7448442880        7.3973866010
  H        11.8250260301        8.9600080269       11.9941830769
  H        11.9451971340       10.8136453613        9.3625953917
  C        14.6178323438       10.4168020849        5.4396254428
  H        20.1893663806        9.5834079008        8.2331695271
  H        11.0212010468        5.5091161677        9.7355680105
  H        15.0978179584        9.9268796222        4.6528240146
  H        13.6358166362       10.3496187299        5.2004542019
  H        14.9154970895       11.4399209033        5.5247930866
  H         9.7130208229        9.8901761353       10.7233607459
      57
 i =      425, time =      212.500, E =      -287.9755083739
  C        17.4296216129       10.1399393150        6.2657334310
  C        16.4270104541        9.9089175339        7.1800994104
  C        16.7845744467        9.5706190991        8.5319684460
  C        18.1561587055        9.4949296977        8.9216143250
  C        19.1499499284        9.7118879994        7.9408434702
  C        18.7535585093       10.0154814681        6.6450454577
  C        15.7484274280        9.2757592846        9.4672002347
  C        14.3429655308        9.4560497937        9.2653676631
  C        13.9654089862       10.0674751842        7.9449894193
  C        14.9882541876        9.6872489796        6.7460431649
  C        13.5079740224        8.8506068768       10.1859022253
  C        11.9768144849        8.8166135626        9.9666575911
  C        11.5702928773        9.8852508638        8.8958239871
  C        12.5017396427        9.7283432881        7.6420614805
  C        11.4452845509        7.4325773836        9.4765996503
  C        10.3315218776        7.3757828444        8.5900834763
  C         9.5466454761        8.4811210015        8.1611256796
  C        10.0532708265        9.9158298348        8.6455532418
  N         9.2945083085       10.4989464454        9.9128468709
  C         9.6644696282       11.9043592648       10.2967836971
  O        11.2245705463        9.0887332965       11.2468163545
  O        12.0176400569        6.3975117109        9.9281941638
  C         9.6494754961        6.0326158652        8.5697668107
  O        10.0148900775        5.1071056480        9.4196850565
  O         8.5707268614        8.5517726809        7.4405661349
  O        13.8285323602        8.2905897211       11.3216144109
  O        14.8108290594        8.2925550353        6.5053866024
  O        16.0870675982        8.7878923436       10.6407753627
  O        18.6514808755        9.2595589093       10.1636924020
  N         8.5630068956        5.9067732177        7.8818224021
  C         7.7732878982       10.4970144901        9.8659859785
  H        17.1860901694       10.2881431077        5.2276811059
  H        19.5960586792       10.0977925179        5.9215730225
  H         9.8399652236       10.6303320435        7.8512700886
  H        15.6820992550        7.8536464076        6.6306945141
  H        14.0258563968       11.1705118708        8.1108438912
  H        12.1152110112       10.5398223161        6.9974813846
  H        12.3355078099        8.7558006378        7.2430314477
  H        17.9150921937        9.0610574325       10.7602561073
  H        15.1446199795        8.5081199654       11.1456042479
  H         7.3911888770       11.4776309748       10.1776792283
  H         7.5483758329       10.4080039655        8.7691164578
  H         7.4450215123        9.6638532863       10.4472132998
  H        10.7837964694       11.9660631105       10.3392129621
  H         9.3123190816       12.6634843018        9.5813480931
  H         9.3457602461       12.1912901644       11.3125851613
  H         8.0831539985        4.9874765279        7.8998032611
  H         8.2829671673        6.7375612206        7.3999575978
  H        11.8207899421        8.9446415753       11.9867508491
  H        11.9415893188       10.8061481875        9.3750428352
  C        14.6186389446       10.4178986303        5.4376365929
  H        20.1861179522        9.5800375278        8.2378653297
  H        11.0146093904        5.5074138348        9.7318244634
  H        15.0952099976        9.9176901723        4.6510718012
  H        13.6276860691       10.3480687822        5.1989502956
  H        14.9180733028       11.4355828003        5.5145138400
  H         9.7140065576        9.8877178419       10.7121598229
      57
 i =      426, time =      213.000, E =      -287.9748714053
  C        17.4281958496       10.1358260031        6.2641176072
  C        16.4264268780        9.9091659572        7.1779469967
  C        16.7822252255        9.5728651464        8.5334394185
  C        18.1583146260        9.4984499395        8.9204254940
  C        19.1504169237        9.7094682271        7.9425940473
  C        18.7570705163       10.0162526279        6.6431991697
  C        15.7501875356        9.2751940042        9.4664818509
  C        14.3438862650        9.4548849401        9.2663855818
  C        13.9669649714       10.0696951934        7.9453737339
  C        14.9880404833        9.6890798830        6.7460018838
  C        13.5102380599        8.8485547798       10.1840502918
  C        11.9755250469        8.8134284420        9.9661364657
  C        11.5715098248        9.8844408652        8.8967997150
  C        12.5000415337        9.7294499800        7.6425785364
  C        11.4454012448        7.4322831372        9.4747841525
  C        10.3337587323        7.3791725842        8.5907864781
  C         9.5452099751        8.4794283315        8.1660416315
  C        10.0532059935        9.9160393275        8.6435678455
  N         9.2914712480       10.4994139873        9.9094521116
  C         9.6654740875       11.9026169804       10.2989992788
  O        11.2269094316        9.0876166256       11.2443030446
  O        12.0204508189        6.3969755552        9.9291379250
  C         9.6507856597        6.0297507145        8.5694555961
  O        10.0130720687        5.1101617856        9.4213868397
  O         8.5727030571        8.5525748411        7.4429577180
  O        13.8273669466        8.2904846850       11.3222706152
  O        14.8066305445        8.2919724536        6.5022123046
  O        16.0878532410        8.7898626334       10.6387834461
  O        18.6489850026        9.2599053502       10.1654821071
  N         8.5656404241        5.9047971568        7.8814468516
  C         7.7739548597       10.4987584295        9.8645760669
  H        17.1799479421       10.2773417035        5.2317238409
  H        19.5892170916       10.0982685087        5.9231602235
  H         9.8370788626       10.6241343832        7.8621846935
  H        15.6670133442        7.8585554798        6.6279934719
  H        14.0286698458       11.1604315613        8.1085927852
  H        12.1154719426       10.5531559956        7.0037473808
  H        12.3347398154        8.7514679975        7.2456190089
  H        17.9376687593        9.0678425957       10.7531390039
  H        15.1473867910        8.5089857194       11.1368319553
  H         7.3860106902       11.4758017585       10.1591325176
  H         7.5483817656       10.4191585179        8.7649893337
  H         7.4394940191        9.6694813826       10.4404740130
  H        10.7852225928       11.9714358064       10.3484421110
  H         9.3217326822       12.6562858693        9.5828036923
  H         9.3463389173       12.1827164850       11.3088532362
  H         8.0831344038        5.0012077135        7.9047654284
  H         8.3047587470        6.7322714803        7.4001771483
  H        11.8182863244        8.9282747782       11.9805472817
  H        11.9368349448       10.7991682448        9.3870813792
  C        14.6198158840       10.4189807027        5.4360881474
  H        20.1829246255        9.5769180304        8.2423420515
  H        11.0077940981        5.5046006735        9.7284505463
  H        15.0954591185        9.9069655072        4.6459532430
  H        13.6121936183       10.3461898088        5.1967523364
  H        14.9212814040       11.4339803752        5.5036314956
  H         9.7134389647        9.8868602745       10.6988749546
      57
 i =      427, time =      213.500, E =      -287.9735366884
  C        17.4267350215       10.1316685335        6.2624671138
  C        16.4258150300        9.9093323030        7.1759701422
  C        16.7799101107        9.5751825430        8.5348594137
  C        18.1605933237        9.5020176556        8.9191958597
  C        19.1507167932        9.7070408984        7.9443288251
  C        18.7609702105       10.0169911555        6.6413865296
  C        15.7517059618        9.2746369572        9.4659681113
  C        14.3452117211        9.4536314542        9.2671438847
  C        13.9684877629       10.0719069194        7.9457582223
  C        14.9875603418        9.6910019737        6.7460904509
  C        13.5120467675        8.8463640880       10.1824649280
  C        11.9740815551        8.8102872923        9.9654408652
  C        11.5729790710        9.8836274653        8.8981218950
  C        12.4981006955        9.7309465912        7.6431474262
  C        11.4457332291        7.4321398496        9.4730866830
  C        10.3357885631        7.3821477599        8.5913852646
  C         9.5441414249        8.4782842519        8.1715066151
  C        10.0533225177        9.9162203361        8.6416980741
  N         9.2885535715       10.4998392856        9.9062794329
  C         9.6669530456       11.9009598795       10.3011799950
  O        11.2292886234        9.0865517052       11.2414888656
  O        12.0231449351        6.3964001458        9.9300490044
  C         9.6526387630        6.0270512714        8.5693412401
  O        10.0112197468        5.1133141618        9.4231028310
  O         8.5743687337        8.5531722486        7.4451231211
  O        13.8263050630        8.2904843921       11.3228036690
  O        14.8024043663        8.2912891207        6.4990169159
  O        16.0887637338        8.7917934939       10.6368732019
  O        18.6466427666        9.2603173483       10.1670504475
  N         8.5681704444        5.9024577272        7.8810614841
  C         7.7747687133       10.5005367899        9.8626719089
  H        17.1736493353       10.2671406490        5.2345573798
  H        19.5808857004       10.0991173693        5.9248294445
  H         9.8334217175       10.6185921287        7.8716164711
  H        15.6516422178        7.8631118998        6.6252162428
  H        14.0316053873       11.1504188548        8.1055571315
  H        12.1160069821       10.5646081994        7.0088721318
  H        12.3344243497        8.7455047212        7.2462428567
  H        17.9563828357        9.0734526822       10.7489817711
  H        15.1502564289        8.5094088119       11.1290844567
  H         7.3809487479       11.4735050016       10.1417221170
  H         7.5477115061       10.4294284976        8.7631539407
  H         7.4321718374        9.6734931711       10.4346644731
  H        10.7847396315       11.9767910243       10.3573444440
  H         9.3306643892       12.6483974136        9.5839119180
  H         9.3457734449       12.1730200906       11.3049981765
  H         8.0826882501        5.0160460851        7.9093307110
  H         8.3240128286        6.7297218683        7.3974841221
  H        11.8177815698        8.9108693317       11.9759473440
  H        11.9310588320       10.7929083941        9.3986198116
  C        14.6212356067       10.4199793081        5.4349056224
  H        20.1800312071        9.5740435632        8.2466084586
  H        11.0009861027        5.5007416617        9.7256130323
  H        15.0981521284        9.8950965216        4.6380470521
  H        13.5911975070       10.3441390635        5.1942512765
  H        14.9251648614       11.4353550458        5.4922051484
  H         9.7112960803        9.8874689511       10.6839118626
      57
 i =      428, time =      214.000, E =      -287.9720160585
  C        17.4252806151       10.1274433508        6.2608057652
  C        16.4251680057        9.9094052077        7.1741906307
  C        16.7776622042        9.5775933081        8.5362041015
  C        18.1629516018        9.5056364682        8.9179482976
  C        19.1508542707        9.7046111743        7.9460170021
  C        18.7651791681       10.0176870801        6.6396530269
  C        15.7529683718        9.2740947954        9.4656558053
  C        14.3469532974        9.4522911798        9.2676251049
  C        13.9699712263       10.0740371027        7.9461353095
  C        14.9868028868        9.6930121867        6.7462993166
  C        13.5133874397        8.8440161054       10.1811543952
  C        11.9724934795        8.8071826363        9.9645606448
  C        11.5746861122        9.8827964490        8.8997961103
  C        12.4959157789        9.7328292024        7.6437549783
  C        11.4463111204        7.4321263407        9.4715243378
  C        10.3376065700        7.3846784690        8.5918914493
  C         9.5434455552        8.4777055958        8.1775202587
  C        10.0536340581        9.9163210612        8.6400011917
  N         9.2857525921       10.5002385230        9.9033006578
  C         9.6689273958       11.8993470196       10.3033200813
  O        11.2317147464        9.0855406756       11.2383636924
  O        12.0257205852        6.3957975109        9.9309195917
  C         9.6550294790        6.0245507814        8.5694212278
  O        10.0093321302        5.1165577056        9.4248473044
  O         8.5757220800        8.5535622631        7.4470682630
  O        13.8253444610        8.2905886084       11.3232091268
  O        14.7980515455        8.2905562320        6.4957742950
  O        16.0898085522        8.7936857203       10.6350462592
  O        18.6445934810        9.2608384292       10.1682754664
  N         8.5706659924        5.8998156020        7.8806749264
  C         7.7757299321       10.5023426109        9.8602300064
  H        17.1671550384       10.2575538921        5.2358199292
  H        19.5717244204       10.1003939948        5.9260693340
  H         9.8288459386       10.6142694874        7.8788076736
  H        15.6371846325        7.8666478320        6.6225357833
  H        14.0347085579       11.1413421423        8.1018834016
  H        12.1168604134       10.5739341969        7.0129517437
  H        12.3346046529        8.7384685734        7.2450447014
  H        17.9690658365        9.0773333278       10.7496184277
  H        15.1532716897        8.5093769899       11.1224696974
  H         7.3759306679       11.4711901361       10.1256825695
  H         7.5464016551       10.4386824095        8.7635301617
  H         7.4230188445        9.6758191220       10.4298143135
  H        10.7824413034       11.9819998453       10.3659242986
  H         9.3389653456       12.6401524240        9.5844428364
  H         9.3438435443       12.1623481618       11.3014684740
  H         8.0811396396        5.0308549160        7.9135030284
  H         8.3405783702        6.7302205475        7.3915823690
  H        11.8192959260        8.8922862172       11.9729788781
  H        11.9243536967       10.7875069065        9.4096846495
  C        14.6227686284       10.4208408565        5.4339775911
  H        20.1776292730        9.5713821133        8.2507112906
  H        10.9943533253        5.4958865310        9.7234450001
  H        15.1027174932        9.8825425618        4.6281183028
  H        13.5668022475       10.3420843316        5.1918703155
  H        14.9297120507       11.4396796207        5.4801859549
  H         9.7076079404        9.8892975913       10.6676828689
      57
 i =      429, time =      214.500, E =      -287.9712881253
  C        17.4238899427       10.1231825961        6.2591685313
  C        16.4244870313        9.9093731462        7.1726502860
  C        16.7755410360        9.5800880914        8.5374345429
  C        18.1653142225        9.5092633737        8.9167250008
  C        19.1508396406        9.7022149838        7.9476057304
  C        18.7695562459       10.0183211250        6.6380697865
  C        15.7539488462        9.2735821180        9.4655417557
  C        14.3490927409        9.4508802235        9.2678105444
  C        13.9713900252       10.0759861404        7.9464917863
  C        14.9857689706        9.6950810988        6.7466160337
  C        13.5142358300        8.8415260686       10.1801369755
  C        11.9707916699        8.8041472114        9.9634986785
  C        11.5765933495        9.8819462512        8.9018034595
  C        12.4935154625        9.7350529677        7.6443790099
  C        11.4471548846        7.4322194120        9.4701317773
  C        10.3391880781        7.3867082928        8.5923133525
  C         9.5431284212        8.4777128245        8.1839973297
  C        10.0541471619        9.9162983481        8.6385432724
  N         9.2830962558       10.5006298958        9.9005147686
  C         9.6713786879       11.8977583922       10.3053872079
  O        11.2341768160        9.0845931820       11.2349770620
  O        12.0281452506        6.3951876748        9.9317318522
  C         9.6579098089        6.0223141280        8.5696846807
  O        10.0074339309        5.1198437679        9.4266145063
  O         8.5767512092        8.5537375721        7.4487800624
  O        13.8244951818        8.2907955632       11.3234789405
  O        14.7935312511        8.2898319566        6.4925003248
  O        16.0909839107        8.7955152174       10.6333302955
  O        18.6429553213        9.2614926435       10.1690579523
  N         8.5731602332        5.8970056917        7.8802787310
  C         7.7768196175       10.5041316921        9.8572641146
  H        17.1605389665       10.2486957480        5.2352730377
  H        19.5625875418       10.1021436040        5.9262919846
  H         9.8233028740       10.6116587980        7.8830640649
  H        15.6249790403        7.8684798858        6.6201598345
  H        14.0379886106       11.1341824320        8.0977704641
  H        12.1180328115       10.5808529140        7.0159958392
  H        12.3353355171        8.7311222717        7.2422530334
  H        17.9741289879        9.0790892678       10.7562513530
  H        15.1564356746        8.5088862574       11.1171595942
  H         7.3709565533       11.4693067482       10.1114240051
  H         7.5444893549       10.4466727541        8.7658819116
  H         7.4122148642        9.6765562030       10.4258839186
  H        10.7785924798       11.9868808242       10.3740926922
  H         9.3463923756       12.6319785600        9.5841771260
  H         9.3403692150       12.1509853705       11.2987225365
  H         8.0777863232        5.0442410963        7.9172664236
  H         8.3542804926        6.7335957167        7.3825746599
  H        11.8225962338        8.8726966572       11.9714027895
  H        11.9169051210       10.7831555891        9.4201681005
  C        14.6242763843       10.4215160878        5.4331967586
  H        20.1758969555        9.5689391847        8.2546377832
  H        10.9881482051        5.4901620386        9.7221004580
  H        15.1084438792        9.8700142266        4.6171794313
  H        13.5414589716       10.3402211068        5.1900380407
  H        14.9347663271       11.4465995490        5.4676765496
  H         9.7025202273        9.8919653335       10.6509343630
      57
 i =      430, time =      215.000, E =      -287.9718381652
  C        17.4226120847       10.1189151856        6.2575752445
  C        16.4237730540        9.9092274917        7.1713810000
  C        16.7735973021        9.5826584621        8.5385190243
  C        18.1676081149        9.5128600760        8.9155678983
  C        19.1506938331        9.6998837240        7.9490467359
  C        18.7739619212       10.0188761241        6.6367016169
  C        15.7546331719        9.2731134978        9.4656144516
  C        14.3516001106        9.4494112177        9.2676921588
  C        13.9727224181       10.0776700382        7.9468157207
  C        14.9844654656        9.6971808533        6.7470265132
  C        13.5145839597        8.8389123778       10.1794176306
  C        11.9690073399        8.8012090173        9.9622618755
  C        11.5786614381        9.8810774067        8.9041190463
  C        12.4909323436        9.7375584767        7.6449992737
  C        11.4482765191        7.4323927650        9.4689351085
  C        10.3405183137        7.3881993261        8.5926653224
  C         9.5431807826        8.4783113912        8.1908447180
  C        10.0548597157        9.9161282035        8.6373638874
  N         9.2806012519       10.5010386240        9.8979037035
  C         9.6742673500       11.8961751788       10.3073558294
  O        11.2366774473        9.0837101298       11.2313945266
  O        12.0303949038        6.3945895402        9.9324716499
  C         9.6612149612        6.0203975529        8.5701117851
  O        10.0055500590        5.1231249062        9.4284021115
  O         8.5774585452        8.5536950644        7.4502573812
  O        13.8237641193        8.2911016970       11.3236096199
  O        14.7888164563        8.2891631030        6.4892102287
  O        16.0922850385        8.7972607854       10.6317512919
  O        18.6417583995        9.2622809169       10.1693771030
  N         8.5756803690        5.8941851229        7.8798436006
  C         7.7780098695       10.5058531387        9.8538184064
  H        17.1539063165       10.2406308664        5.2328780296
  H        19.5543191543       10.1044058171        5.9249268393
  H         9.8168225538       10.6110101098        7.8839946757
  H        15.6160407226        7.8681016508        6.6182538353
  H        14.0414533897       11.1297693142        8.0934090884
  H        12.1194865182       10.5852288398        7.0179995989
  H        12.3366625837        8.7242593640        7.2381627375
  H        17.9713733504        9.0787109194       10.7688852054
  H        15.1597486824        8.5079480103       11.1132719247
  H         7.3660419536       11.4682221541       10.0992620881
  H         7.5420027292       10.4531951814        8.7698005148
  H         7.4000526210        9.6760084274       10.4226958421
  H        10.7736115588       11.9912833214       10.3817979749
  H         9.3527530731       12.6242497692        9.5829550139
  H         9.3352283896       12.1392009421       11.2971131703
  H         8.0720126297        5.0549777969        7.9206467832
  H         8.3651699465        6.7392051542        7.3709118726
  H        11.8272293510        8.8523474756       11.9706996749
  H        11.9089040292       10.7799948709        9.4299891643
  C        14.6256476057       10.4219807853        5.4324581331
  H        20.1749388323        9.5667186139        8.2583718474
  H        10.9825949818        5.4837130596        9.7217039570
  H        15.1146073373        9.8582141123        4.6062477842
  H        13.5173634368       10.3387195285        5.1890952439
  H        14.9400950416       11.4554863178        5.4547784194
  H         9.6962671889        9.8949769455       10.6345102677
      57
 i =      431, time =      215.500, E =      -287.9732491262
  C        17.4214770436       10.1146354320        6.2560186106
  C        16.4230214911        9.9089610272        7.1703963261
  C        16.7718582938        9.5853158951        8.5394409594
  C        18.1697814156        9.5164196391        8.9145088755
  C        19.1504458329        9.6976270564        7.9503075385
  C        18.7783020099       10.0193415209        6.6355910358
  C        15.7550220187        9.2726998889        9.4658567248
  C        14.3544551914        9.4478820297        9.2672695506
  C        13.9739602708       10.0790412677        7.9471000832
  C        14.9828937497        9.6993012532        6.7475191796
  C        13.5144388663        8.8361765891       10.1789850642
  C        11.9671579948        8.7983703100        9.9608505054
  C        11.5808668933        9.8801869026        8.9067322156
  C        12.4881829604        9.7402984594        7.6456044178
  C        11.4496891934        7.4326200454        9.4679437754
  C        10.3416003695        7.3891396399        8.5929693431
  C         9.5435823939        8.4795000762        8.1980161487
  C        10.0557659119        9.9158083719        8.6364647820
  N         9.2782569144       10.5014977220        9.8954177620
  C         9.6775567430       11.8945717432       10.3092227030
  O        11.2392466812        9.0828782686       11.2276621960
  O        12.0324692343        6.3940157682        9.9331336164
  C         9.6648935593        6.0188356852        8.5706795561
  O        10.0036919344        5.1263812867        9.4302237497
  O         8.5778625946        8.5534338027        7.4515193228
  O        13.8231504474        8.2915046740       11.3236022159
  O        14.7838726550        8.2885731025        6.4858970638
  O        16.0937162129        8.7989164438       10.6303225413
  O        18.6409366708        9.2631868054       10.1692958169
  N         8.5782594209        5.8914836577        7.8793228213
  C         7.7792737521       10.5074688358        9.8499345622
  H        17.1473459255       10.2333228397        5.2287695495
  H        19.5475930210       10.1072257232        5.9214868669
  H         9.8094794052       10.6122884222        7.8815530569
  H        15.6107972928        7.8652806154        6.6168935689
  H        14.0451284241       11.1286461028        8.0889291367
  H        12.1211601905       10.5870891210        7.0189500290
  H        12.3386243497        8.7185730323        7.2330624683
  H        17.9619518343        9.0765669241       10.7863754172
  H        15.1632362305        8.5065801762       11.1108468495
  H         7.3611956183       11.4681759810       10.0893321532
  H         7.5389373202       10.4581346325        8.7747728124
  H         7.3868193815        9.6746202397       10.4199542643
  H        10.7679982774       11.9951217314       10.3890798331
  H         9.3579591507       12.6171997552        9.5806886971
  H         9.3283285413       12.1271438612       11.2968315179
  H         8.0633711301        5.0622959934        7.9237208828
  H         8.3735257854        6.7461514157        7.3571990005
  H        11.8326511844        8.8313945920       11.9701820429
  H        11.9004762374       10.7780876018        9.4391545707
  C        14.6268131037       10.4222382162        5.4316644299
  H        20.1747744927        9.5647096294        8.2619165270
  H        10.9778421819        5.4766450257        9.7223476919
  H        15.1205934023        9.8476802458        4.5961576804
  H        13.4961256958       10.3377022157        5.1892705622
  H        14.9454588358       11.4656000395        5.4415026648
  H         9.6891035076        9.8977804930       10.6191857106
      57
 i =      432, time =      216.000, E =      -287.9746982894
  C        17.4204962403       10.1102926295        6.2544632133
  C        16.4222197722        9.9085642353        7.1696963769
  C        16.7703288395        9.5880999581        8.5401971532
  C        18.1718069220        9.5199738840        8.9135686774
  C        19.1501283605        9.6954294791        7.9513707634
  C        18.7825447951       10.0197129925        6.6347553772
  C        15.7551239721        9.2723488838        9.4662515325
  C        14.3576635415        9.4462707548        9.2665406377
  C        13.9751099885       10.0800911306        7.9473432965
  C        14.9810389073        9.7014553111        6.7480886095
  C        13.5138088728        8.8332938407       10.1788186703
  C        11.9652414898        8.7956038014        9.9592499486
  C        11.5832113208        9.8792662024        8.9096611277
  C        12.4852573141        9.7432548232        7.6461944786
  C        11.4514177260        7.4328774148        9.4671533145
  C        10.3424510553        7.3895309470        8.5932530856
  C         9.5443128577        8.4812893577        8.2055393583
  C        10.0568629826        9.9153541074        8.6358154837
  N         9.2760259521       10.5020470495        9.8929774600
  C         9.6812317160       11.8929134809       10.3110094204
  O        11.2419449321        9.0820711881       11.2237866565
  O        12.0343914729        6.3934715642        9.9337207299
  C         9.6689288834        6.0176463326        8.5713673123
  O        10.0018535602        5.1296268143        9.4321141806
  O         8.5779899367        8.5529486896        7.4526016384
  O        13.8226472879        8.2920068856       11.3234585990
  O        14.7786482684        8.2880591787        6.4825251679
  O        16.0952973056        8.8004928306       10.6290450869
  O        18.6403639951        9.2641892608       10.1689270846
  N         8.5809378216        5.8889751246        7.8786570716
  C         7.7805911536       10.5089611826        9.8456258437
  H        17.1409136625       10.2266420589        5.2231817629
  H        19.5428462542       10.1106652651        5.9155887092
  H         9.8013587244       10.6152265466        7.8759441207
  H        15.6090621169        7.8600470506        6.6160550209
  H        14.0490639716       11.1310652132        8.0843743548
  H        12.1229810373       10.5865582075        7.0188015665
  H        12.3412659641        8.7146199494        7.2271737306
  H        17.9477218407        9.0732295460       10.8069602237
  H        15.1669634773        8.5047933635       11.1098781920
  H         7.3564196599       11.4692826146       10.0816205937
  H         7.5352342676       10.4614399551        8.7802504125
  H         7.3727137432        9.6728900080       10.4172924045
  H        10.7622748570       11.9983710587       10.3960741957
  H         9.3620171216       12.6109041153        9.5773483020
  H         9.3195605885       12.1148004529       11.2979101359
  H         8.0516104980        5.0659849296        7.9265986509
  H         8.3797527575        6.7535050610        7.3420040274
  H        11.8383442769        8.8098129473       11.9691104982
  H        11.8916482916       10.7774405943        9.4477564523
  C        14.6277403846       10.4223106066        5.4307267962
  H        20.1753586587        9.5628883691        8.2652958132
  H        10.9739647065        5.4689880868        9.7241163439
  H        15.1259423615        9.8387553883        4.5875051014
  H        13.4787737372       10.3372518346        5.1907130886
  H        14.9506533491       11.4762320801        5.4277353529
  H         9.6812390446        9.8998129769       10.6056001183
      57
 i =      433, time =      216.500, E =      -287.9755542973
  C        17.4196973767       10.1059300599        6.2528988859
  C        16.4213727563        9.9080358093        7.1692951422
  C        16.7690447681        9.5909903131        8.5407705984
  C        18.1736144870        9.5234784352        8.9127879840
  C        19.1497858484        9.6933224398        7.9521970967
  C        18.7865871649       10.0199795431        6.6342130719
  C        15.7549477162        9.2720769009        9.4667724158
  C        14.3611583992        9.4445868726        9.2655196455
  C        13.9761541824       10.0808134417        7.9475407179
  C        14.9789252921        9.7036104066        6.7487184540
  C        13.5127157704        8.8303033438       10.1788991434
  C        11.9632971329        8.7929434023        9.9574791726
  C        11.5856476487        9.8783308500        8.9128631708
  C        12.4822109562        9.7463489765        7.6467622458
  C        11.4534476430        7.4331355475        9.4665740718
  C        10.3430691972        7.3893666939        8.5935416437
  C         9.5453348090        8.4836526616        8.2132778178
  C        10.0581194315        9.9148071753        8.6353826788
  N         9.2739212710       10.5027129499        9.8905579007
  C         9.6851868832       11.8912099454       10.3127033867
  O        11.2447744104        9.0812774596       11.2198527757
  O        12.0361434351        6.3929727934        9.9342240358
  C         9.6732152477        6.0168755591        8.5721391124
  O        10.0000723020        5.1328029748        9.4340677617
  O         8.5778658062        8.5522427213        7.4535182079
  O        13.8222597476        8.2926008367       11.3231836575
  O        14.7732369279        8.2876116656        6.4791381144
  O        16.0970150529        8.8019649664       10.6279517278
  O        18.6399134995        9.2652419913       10.1684078082
  N         8.5836758099        5.8867480651        7.8778000971
  C         7.7819079788       10.5102876908        9.8410043575
  H        17.1348364257       10.2205974520        5.2165730238
  H        19.5404051849       10.1146933506        5.9071657157
  H         9.7927989402       10.6193002438        7.8677082834
  H        15.6101849655        7.8528088418        6.6156520476
  H        14.0532075453       11.1369317477        8.0798468035
  H        12.1248106178       10.5838314724        7.0174662035
  H        12.3445610654        8.7129509630        7.2208187649
  H        17.9310344281        9.0693999664       10.8281699689
  H        15.1709200000        8.5026433767       11.1103671365
  H         7.3518689616       11.4715087737       10.0762491957
  H         7.5308923256       10.4629933208        8.7855077701
  H         7.3582648870        9.6713682038       10.4143956024
  H        10.7571415523       12.0009509791       10.4027814131
  H         9.3648824872       12.6054916580        9.5730601076
  H         9.3090626370       12.1023904441       11.3002027969
  H         8.0370628522        5.0662607737        7.9293141939
  H         8.3841075016        6.7602125012        7.3262375139
  H        11.8436964395        8.7880610519       11.9668004190
  H        11.8826276191       10.7780432968        9.4556808414
  C        14.6283936925       10.4222285610        5.4295923621
  H        20.1765804570        9.5612793761        8.2684431898
  H        10.9710948691        5.4609340384        9.7270445031
  H        15.1301722120        9.8318911270        4.5809403859
  H        13.4664184028       10.3374382518        5.1934800157
  H        14.9553602853       11.4864375590        5.4136792160
  H         9.6730494241        9.9004740693       10.5946580567
      57
 i =      434, time =      217.000, E =      -287.9757639657
  C        17.4190977760       10.1015884565        6.2513101998
  C        16.4204865424        9.9073779126        7.1691954661
  C        16.7680311338        9.5939653415        8.5411530619
  C        18.1751443589        9.5268933732        8.9122012463
  C        19.1494663051        9.6913325975        7.9527570275
  C        18.7903582283       10.0201357111        6.6339523182
  C        15.7545127464        9.2718985068        9.4673895530
  C        14.3648634160        9.4428379484        9.2642294284
  C        13.9770805806       10.0812373932        7.9476911464
  C        14.9765830903        9.7057358853        6.7493922689
  C        13.5111951148        8.8272473219       10.1791975399
  C        11.9613641018        8.7904196916        9.9555603113
  C        11.5881294338        9.8774006261        8.9162915398
  C        12.4791034290        9.7495057457        7.6473073612
  C        11.4557545866        7.4333649912        9.4662073427
  C        10.3434617013        7.3886583927        8.5938631355
  C         9.5466009060        8.4865482846        8.2210916113
  C        10.0594963869        9.9142228855        8.6351160667
  N         9.2719560192       10.5035111466        9.8881403395
  C         9.6893029710       11.8894787534       10.3142997676
  O        11.2477324334        9.0804841174       11.2159351723
  O        12.0377135707        6.3925321914        9.9346383202
  C         9.6776408706        6.0165574490        8.5729572030
  O         9.9983862338        5.1358535511        9.4360783674
  O         8.5775243728        8.5513234219        7.4542900732
  O        13.8219899540        8.2932774367       11.3227861197
  O        14.7677572099        8.2872057851        6.4757821572
  O        16.0988538564        8.8033107505       10.6270721879
  O        18.6394682146        9.2663021162       10.1678677324
  N         8.5864127804        5.8848388838        7.8767145543
  C         7.7831670706       10.5114226921        9.8361883344
  H        17.1293466111       10.2151736473        5.2094885137
  H        19.5402767331       10.1192371606        5.8964537612
  H         9.7842029046       10.6238316340        7.8576021171
  H        15.6130716097        7.8442252472        6.6155243025
  H        14.0574833871       11.1457592631        8.0754089305
  H        12.1264893630       10.5792228146        7.0148528368
  H        12.3484489004        8.7139308530        7.2142942764
  H        17.9140510835        9.0657245051       10.8476983126
  H        15.1750984569        8.5002036524       11.1122539445
  H         7.3477350132       11.4746702478       10.0732291716
  H         7.5259119994       10.4627421470        8.7898182142
  H         7.3440029928        9.6705637264       10.4109815215
  H        10.7532843893       12.0028164838       10.4092274586
  H         9.3665888316       12.6009802136        9.5680595876
  H         9.2970834019       12.0900998668       11.3033835310
  H         8.0204588683        5.0638962897        7.9318867738
  H         8.3868733039        6.7653646971        7.3107705570
  H        11.8481845367        8.7665839214       11.9627031626
  H        11.8736128438       10.7798140483        9.4628189974
  C        14.6287581968       10.4220324290        5.4282291584
  H        20.1782687794        9.5599070942        8.2712866686
  H        10.9693000029        5.4526780703        9.7311171358
  H        15.1329349672        9.8273784629        4.5769055720
  H        13.4597445056       10.3382921131        5.1975393781
  H        14.9592981055       11.4953496492        5.3995564206
  H         9.6648630141        9.8992919713       10.5870537622
      57
 i =      435, time =      217.500, E =      -287.9756887561
  C        17.4187000447       10.0972564276        6.2496633992
  C        16.4195585012        9.9065877010        7.1693901793
  C        16.7672930118        9.5970364131        8.5413478378
  C        18.1763648832        9.5302217104        8.9118291945
  C        19.1492138217        9.6894600032        7.9530365398
  C        18.7938596863       10.0201827474        6.6339312153
  C        15.7538415771        9.2718242503        9.4680796992
  C        14.3687380615        9.4410101299        9.2626834887
  C        13.9778914636       10.0814236315        7.9477971148
  C        14.9740194817        9.7078272996        6.7501019197
  C        13.5092742049        8.8241347025       10.1796825111
  C        11.9594587456        8.7880317597        9.9534952431
  C        11.5906399348        9.8764884732        8.9199363089
  C        12.4759607976        9.7526933171        7.6478418498
  C        11.4583321838        7.4335402845        9.4660424712
  C        10.3436455480        7.3874226151        8.5942514699
  C         9.5480735437        8.4899563826        8.2289306964
  C        10.0609676184        9.9136547272        8.6349561193
  N         9.2701260966       10.5044503348        9.8856924036
  C         9.6935031265       11.8877242461       10.3158172391
  O        11.2508438071        9.0796698496       11.2120506621
  O        12.0391134328        6.3921544749        9.9349662664
  C         9.6821439597        6.0167126138        8.5737946890
  O         9.9968148113        5.1387602602        9.4381613880
  O         8.5770008149        8.5501912673        7.4549512725
  O        13.8218348938        8.2940344369       11.3222725650
  O        14.7622732911        8.2868056479        6.4724647185
  O        16.1008175934        8.8045256721       10.6264230421
  O        18.6389319900        9.2673469924       10.1674054276
  N         8.5891063433        5.8832211165        7.8753619513
  C         7.7843251171       10.5123702246        9.8312364125
  H        17.1246057790       10.2102821107        5.2024129612
  H        19.5421812012       10.1242369037        5.8838424621
  H         9.7759003580       10.6281479201        7.8463591850
  H        15.6164764465        7.8349727934        6.6154753466
  H        14.0618457019       11.1568693059        8.0710438636
  H        12.1278659576       10.5730731648        7.0108407457
  H        12.3528850546        8.7177475423        7.2077825189
  H        17.8982885812        9.0626759871       10.8639072975
  H        15.1795427985        8.4975341735       11.1154516159
  H         7.3441872509       11.4785026176       10.0724480023
  H         7.5202460202       10.4606872675        8.7925762112
  H         7.3302642097        9.6708869101       10.4067918572
  H        10.7512591480       12.0039689936       10.4155260333
  H         9.3672532421       12.5972466961        9.5626093088
  H         9.2838254085       12.0779495702       11.3070328277
  H         8.0026090477        5.0599755171        7.9343468552
  H         8.3883552143        6.7683138763        7.2961974252
  H        11.8514579924        8.7455456470       11.9564007286
  H        11.8646887510       10.7826340772        9.4691438335
  C        14.6288383755       10.4217637002        5.4266095807
  H        20.1802370564        9.5587798743        8.2737841661
  H        10.9685585202        5.4443161104        9.7363202325
  H        15.1340447058        9.8253066493        4.5755982182
  H        13.4589941546       10.3398220770        5.2028363705
  H        14.9622830543       11.5023434017        5.3854422021
  H         9.6568132069        9.8959901290       10.5831044372
      57
 i =      436, time =      218.000, E =      -287.9758545462
  C        17.4185070057       10.0929663365        6.2479457192
  C        16.4185969989        9.9056714009        7.1698654397
  C        16.7668385514        9.6001821129        8.5413605666
  C        18.1772392133        9.5334336133        8.9116913675
  C        19.1490725486        9.6877225551        7.9530245717
  C        18.7970766403       10.0201245614        6.6340889548
  C        15.7529676333        9.2718642827        9.4688143979
  C        14.3726977532        9.4391071131        9.2609130510
  C        13.9785822765       10.0814452014        7.9478604147
  C        14.9712695105        9.7098593657        6.7508329115
  C        13.5070036591        8.8210083013       10.1803148163
  C        11.9576174288        8.7858035813        9.9513071875
  C        11.5931375805        9.8756203464        8.9237489275
  C        12.4728427448        9.7558562870        7.6483768864
  C        11.4611425511        7.4336350580        9.4660663486
  C        10.3436377988        7.3856953619        8.5947378915
  C         9.5496980353        8.4938169246        8.2366634092
  C        10.0624924341        9.9131602970        8.6348480971
  N         9.2684559492       10.5055106967        9.8832262650
  C         9.6976704519       11.8859735920       10.3172606029
  O        11.2540943634        9.0788242882       11.2082440988
  O        12.0403421049        6.3918459541        9.9352089074
  C         9.6866171269        6.0173553854        8.5746186406
  O         9.9953951938        5.1414749896        9.4403090308
  O         8.5763374700        8.5488597801        7.4555307280
  O        13.8217925730        8.2948616777       11.3216558156
  O        14.7569015730        8.2863806432        6.4692254842
  O        16.1028889697        8.8055931180       10.6260267874
  O        18.6382411842        9.2683514952       10.1670962483
  N         8.5916811652        5.8818627136        7.8737270778
  C         7.7853267600       10.5131373717        9.8262457242
  H        17.1208125449       10.2058886479        5.1958742710
  H        19.5456245237       10.1295514091        5.8700523324
  H         9.7683036380       10.6315655480        7.8348180887
  H        15.6191567099        7.8258184069        6.6153105915
  H        14.0661905337       11.1693073555        8.0667668228
  H        12.1287714920       10.5658198339        7.0053504622
  H        12.3577603159        8.7243911838        7.2014880628
  H        17.8849680100        9.0606227801       10.8754554028
  H        15.1842600878        8.4947337595       11.1198096607
  H         7.3414480943       11.4826309030       10.0737491796
  H         7.5139233767       10.4568867093        8.7932731308
  H         7.3174859468        9.6726391652       10.4016854574
  H        10.7515091037       12.0044062825       10.4217257161
  H         9.3670259456       12.5941535520        9.5570796836
  H         9.2696882737       12.0660783799       11.3106260705
  H         7.9846272898        5.0557259035        7.9366837987
  H         8.3888059504        6.7685664788        7.2831517633
  H        11.8532559434        8.7252802905       11.9477202092
  H        11.8560258773       10.7863198051        9.4745540587
  C        14.6286471629       10.4214656054        5.4247400687
  H        20.1822692809        9.5579186200        8.2758653753
  H        10.9688052949        5.4360275189        9.7425542653
  H        15.1334120571        9.8256688716        4.5770682214
  H        13.4641459832       10.3420001617        5.2092145268
  H        14.9641514735       11.5068730986        5.3715697580
  H         9.6489884694        9.8905687986       10.5828656342
      57
 i =      437, time =      218.500, E =      -287.9767060953
  C        17.4185139198       10.0886565896        6.2461145294
  C        16.4175914646        9.9046169155        7.1706118155
  C        16.7666611509        9.6034476048        8.5412019163
  C        18.1777589477        9.5365707326        8.9117969671
  C        19.1490780436        9.6860987874        7.9527170364
  C        18.8000773099       10.0199666642        6.6343547442
  C        15.7519098498        9.2720273755        9.4695839771
  C        14.3767395164        9.4370912534        9.2589128910
  C        13.9791647762       10.0813822513        7.9478836336
  C        14.9683109085        9.7118514734        6.7515872487
  C        13.5043895057        8.8178443003       10.1810671975
  C        11.9558364589        8.7837103355        9.9489727788
  C        11.5956355557        9.8748060800        8.9277607596
  C        12.4697416278        9.7590191501        7.6489385731
  C        11.4642025684        7.4336267440        9.4662615406
  C        10.3434579309        7.3834834046        8.5953645872
  C         9.5514537256        8.4981459437        8.2443256921
  C        10.0640655034        9.9127805806        8.6347428349
  N         9.2669427236       10.5066751988        9.8807209614
  C         9.7017883799       11.8842187324       10.3186665551
  O        11.2575324155        9.0779223917       11.2044665638
  O        12.0414276719        6.3916037307        9.9353745557
  C         9.6910521145        6.0185064210        8.5754180386
  O         9.9941336234        5.1440107896        9.4425573731
  O         8.5755635770        8.5473164141        7.4560713142
  O        13.8218589387        8.2957664543       11.3209362428
  O        14.7516282325        8.2858968670        6.4660298386
  O        16.1050940201        8.8065208658       10.6258949530
  O        18.6373404185        9.2693195154       10.1669833942
  N         8.5941215748        5.8806917097        7.8717699055
  C         7.7861401759       10.5137591596        9.8211874258
  H        17.1180572474       10.2018692335        5.1901923149
  H        19.5500649144       10.1351310605        5.8556393063
  H         9.7616317103       10.6335638274        7.8235010564
  H        15.6201029046        7.8172514482        6.6148568094
  H        14.0705014903       11.1823201314        8.0624995197
  H        12.1290655976       10.5577571603        6.9982074259
  H        12.3630527875        8.7338222508        7.1954301332
  H        17.8746286313        9.0597661069       10.8816867162
  H        15.1893646387        8.4918519986       11.1252375696
  H         7.3396771072       11.4867328239       10.0769502699
  H         7.5068727328       10.4513626096        8.7916044128
  H         7.3057744055        9.6760350943       10.3954963940
  H        10.7542823231       12.0041389573       10.4280003251
  H         9.3660866463       12.5914642776        9.5517479056
  H         9.2548112626       12.0543698456       11.3136977262
  H         7.9672386425        5.0522176176        7.9389295425
  H         8.3884529473        6.7658193951        7.2718564479
  H        11.8534846071        8.7056185710       11.9364917215
  H        11.8476021933       10.7907372207        9.4790655803
  C        14.6282037004       10.4211726481        5.4226052128
  H        20.1842016432        9.5573233700        8.2775090622
  H        10.9699220188        5.4278082154        9.7498167779
  H        15.1310481423        9.8283375364        4.5812255964
  H        13.4749911301       10.3448226864        5.2166063851
  H        14.9648407375       11.5086681264        5.3578762428
  H         9.6411799717        9.8831770569       10.5860602685
      57
 i =      438, time =      219.000, E =      -287.9784337216
  C        17.4187170566       10.0843862578        6.2441866850
  C        16.4165610605        9.9034408862        7.1715980541
  C        16.7667595485        9.6067860512        8.5408884566
  C        18.1779041621        9.5395863938        8.9121482178
  C        19.1492606813        9.6846138430        7.9521204531
  C        18.8028471795       10.0197191458        6.6346459735
  C        15.7507177270        9.2723174075        9.4703613919
  C        14.3807440529        9.4349801838        9.2567316939
  C        13.9796329468       10.0813144661        7.9478667600
  C        14.9652036410        9.7137664924        6.7523465400
  C        13.5015097627        8.8147087221       10.1818918665
  C        11.9541636610        8.7817885493        9.9465326947
  C        11.5980767722        9.8740813662        8.9318897947
  C        12.4667368767        9.7621305819        7.6495391941
  C        11.4674416279        7.4334928410        9.4666039092
  C        10.3431291870        7.3808560874        8.5961578055
  C         9.5532721095        8.5028375345        8.2517363190
  C        10.0656415277        9.9125608106        8.6346050600
  N         9.2656356605       10.5078780412        9.8782433628
  C         9.7057386591       11.8825019512       10.3200308474
  O        11.2611039040        9.0769681694       11.2007660468
  O        12.0423671900        6.3914305413        9.9354674929
  C         9.6953176209        6.0201543238        8.5761638521
  O         9.9930737622        5.1463091350        9.4448778520
  O         8.5747292090        8.5455915559        7.4566005940
  O        13.8220287277        8.2967315149       11.3201335726
  O        14.7465714044        8.2853418146        6.4629295032
  O        16.1073971007        8.8072894452       10.6260449044
  O        18.6362147373        9.2702328523       10.1670952929
  N         8.5963503886        5.8796712752        7.8695101197
  C         7.7867103120       10.5142588629        9.8161527163
  H        17.1164927296       10.1982282929        5.1857699794
  H        19.5548124684       10.1407595970        5.8416069494
  H         9.7562639682       10.6336603036        7.8131528784
  H        15.6185030037        7.8098871483        6.6139879874
  H        14.0746393419       11.1948125552        8.0582924569
  H        12.1286094750       10.5493778639        6.9894546104
  H        12.3685831938        8.7456125119        7.1897517296
  H        17.8678365727        9.0602496346       10.8820509392
  H        15.1948394533        8.4890287319       11.1314789739
  H         7.3390816363       11.4903686699       10.0817682176
  H         7.4992595812       10.4443103252        8.7874967933
  H         7.2955233555        9.6810919130       10.3883031922
  H        10.7595561676       12.0031693620       10.4343300332
  H         9.3646515766       12.5890183556        9.5470448655
  H         9.2397656775       12.0430509801       11.3157142687
  H         7.9515795622        5.0504547220        7.9410494532
  H         8.3874821009        6.7599666998        7.2627500680
  H        11.8521446098        8.6868845814       11.9230088326
  H        11.8396354206       10.7956205569        9.4825563359
  C        14.6275471630       10.4209248657        5.4202648593
  H        20.1858392986        9.5570116842        8.2786481056
  H        10.9717198807        5.4198852955        9.7578814750
  H        15.1271152999        9.8330198340        4.5877369106
  H        13.4907928998       10.3481944556        5.2247039140
  H        14.9643105567       11.5075426257        5.3446875144
  H         9.6333011961        9.8743723575       10.5920965627
      57
 i =      439, time =      219.500, E =      -287.9809279767
  C        17.4191136036       10.0801136312        6.2421462442
  C        16.4155032472        9.9021355019        7.1728076688
  C        16.7671272404        9.6102257811        8.5404352444
  C        18.1776731687        9.5425073234        8.9127441100
  C        19.1496435199        9.6832554351        7.9512377281
  C        18.8054389740       10.0193883234        6.6348874552
  C        15.7494174597        9.2727405895        9.4711422745
  C        14.3846838534        9.4327444770        9.2543701344
  C        13.9799931741       10.0813132948        7.9478082593
  C        14.9619391292        9.7156130865        6.7531102592
  C        13.4983820670        8.8115941204       10.1827599273
  C        11.9526059397        8.7800273990        9.9439730850
  C        11.6004620180        9.8734645069        8.9361447205
  C        12.4638342212        9.7652277067        7.6502040907
  C        11.4708577416        7.4332112938        9.4670718217
  C        10.3426702270        7.3778344078        8.5971584170
  C         9.5551269352        8.5078830958        8.2588919251
  C        10.0672166945        9.9125291040        8.6344090599
  N         9.2645531718       10.5090691822        9.8758136442
  C         9.7095165295       11.8808240609       10.3213803040
  O        11.2648281438        9.0759492657       11.1970949213
  O        12.0431832809        6.3913219186        9.9354969294
  C         9.6993876780        6.0223112366        8.5768498942
  O         9.9922293431        5.1483723980        9.4472922757
  O         8.5738656288        8.5436810346        7.4571585900
  O        13.8222980592        8.2977617960       11.3192501200
  O        14.7417081920        8.2847009558        6.4598981826
  O        16.1098133024        8.8079010528       10.6264903677
  O        18.6348407092        9.2711001624       10.1674421325
  N         8.5983593794        5.8787427961        7.8669285910
  C         7.7870032099       10.5146783500        9.8110920830
  H        17.1161796367       10.1948907384        5.1827787781
  H        19.5593161481       10.1463489717        5.8285962811
  H         9.7523817490       10.6315366376        7.8041426919
  H        15.6138297287        7.8040022638        6.6126102304
  H        14.0785693007       11.2060758587        8.0541108823
  H        12.1272962330       10.5409388516        6.9790174274
  H        12.3742879635        8.7594147713        7.1844052766
  H        17.8647001940        9.0621249834       10.8764069808
  H        15.2007932039        8.4863446291       11.1383866124
  H         7.3398051365       11.4932229215       10.0879795668
  H         7.4911361254       10.4358274270        8.7810451150
  H         7.2867979180        9.6877919002       10.3801175048
  H        10.7671556153       12.0014793226       10.4408184203
  H         9.3629195974       12.5866102466        9.5432556093
  H         9.2247772779       12.0320924469       11.3162721949
  H         7.9382445314        5.0511400299        7.9430635387
  H         8.3860251309        6.7509613351        7.2558946898
  H        11.8493427723        8.6688762313       11.9074531706
  H        11.8321501140       10.8008058373        9.4850116692
  C        14.6267185300       10.4207529249        5.4177467101
  H        20.1870685135        9.5569847959        8.2792607513
  H        10.9740050419        5.4122974224        9.7666694688
  H        15.1218194242        9.8393756255        4.5962181972
  H        13.5107664646       10.3520679201        5.2333304093
  H        14.9625883772       11.5035095279        5.3320086264
  H         9.6250370572        9.8646823969       10.6002908952
      57
 i =      440, time =      220.000, E =      -287.9836801845
  C        17.4196965610       10.0758616950        6.2400188454
  C        16.4144333380        9.9007123385        7.1742040934
  C        16.7677520944        9.6137420683        8.5398658955
  C        18.1770723398        9.5453158717        8.9135684321
  C        19.1502358060        9.6820330276        7.9500876769
  C        18.8078586203       10.0189843505        6.6350060127
  C        15.7480558130        9.2732956053        9.4719153321
  C        14.3884694991        9.4303883662        9.2518627027
  C        13.9802444376       10.0814405201        7.9477052359
  C        14.9585584869        9.7173710104        6.7538663271
  C        13.4950711613        8.8085408320       10.1836307133
  C        11.9511950708        8.7784446800        9.9413182803
  C        11.6027551736        9.8729842477        8.9404664446
  C        12.4610814117        9.7683163938        7.6509467677
  C        11.4743951521        7.4327648850        9.4676353640
  C        10.3421055357        7.3744876447        8.5983919989
  C         9.5569655353        8.5131943317        8.2656788373
  C        10.0687685258        9.9127061586        8.6341443399
  N         9.2637313401       10.5101749510        9.8734947636
  C         9.7130772506       11.8792094123       10.3227190273
  O        11.2686613505        9.0748737755       11.1934549492
  O        12.0438859159        6.3912738399        9.9354724299
  C         9.7031768813        6.0249535115        8.5774649243
  O         9.9916265461        5.1501737101        9.4497835913
  O         8.5730160404        8.5416105331        7.4577766883
  O        13.8226589366        8.2988471324       11.3183007448
  O        14.7370714181        8.2839791168        6.4569531884
  O        16.1123208531        8.8083483743       10.6272384841
  O        18.6332270491        9.2719207819       10.1680149719
  N         8.6001229530        5.8778687147        7.8640514928
  C         7.7869834641       10.5150547222        9.8060109834
  H        17.1171560612       10.1918481950        5.1813318242
  H        19.5630352041       10.1517320484        5.8173710775
  H         9.7501834255       10.6270212236        7.7968631260
  H        15.6058939016        7.7998174442        6.6106957371
  H        14.0822035414       11.2153457080        8.0499999671
  H        12.1250708917       10.5327544618        6.9670434652
  H        12.3800128851        8.7745491121        7.1793770098
  H        17.8651801910        9.0653506463       10.8649355580
  H        15.2072522795        8.4839277884       11.1456968239
  H         7.3419512719       11.4949865359       10.0952655881
  H         7.4827275693       10.4261657941        8.7726224560
  H         7.2797397148        9.6959075328       10.3711480255
  H        10.7766010549       11.9990601401       10.4474463675
  H         9.3611099607       12.5841044096        9.5406856701
  H         9.2102869935       12.0216501420       11.3150387163
  H         7.9278654688        5.0547312681        7.9449678877
  H         8.3841846115        6.7390177957        7.2513398521
  H        11.8453228302        8.6515905550       11.8903800600
  H        11.8252910400       10.8060601776        9.4863845547
  C        14.6257868551       10.4206877936        5.4151348573
  H        20.1878017826        9.5572417161        8.2793242194
  H        10.9765210818        5.4052006781        9.7759503729
  H        15.1155431114        9.8468606422        4.6060118871
  H        13.5334895779       10.3563183166        5.2421356458
  H        14.9597771044       11.4967942618        5.3200351250
  H         9.6161973021        9.8548443496       10.6097623953
      57
 i =      441, time =      220.500, E =      -287.9859551479
  C        17.4204574516       10.0716504265        6.2378413235
  C        16.4133678693        9.8991844024        7.1757458571
  C        16.7686165620        9.6173097276        8.5392076848
  C        18.1761209419        9.5479983209        8.9145950064
  C        19.1510342210        9.6809536880        7.9486960569
  C        18.8101077747       10.0185169977        6.6349400644
  C        15.7466799077        9.2739775274        9.4726747253
  C        14.3920160885        9.4279171582        9.2492436535
  C        13.9803861205       10.0817441058        7.9475537840
  C        14.9551034203        9.7190215713        6.7546029983
  C        13.4916433061        8.8055862979       10.1844656521
  C        11.9499599624        8.7770549233        9.9385926067
  C        11.6049228007        9.8726661798        8.9447933707
  C        12.4585184131        9.7714193241        7.6517760547
  C        11.4779960790        7.4321407820        9.4682621185
  C        10.3414602898        7.3708926545        8.5998788431
  C         9.5587385230        8.5186770590        8.2719948445
  C        10.0702810646        9.9131005483        8.6338139530
  N         9.2631980108       10.5111241063        9.8713460726
  C         9.7163981625       11.8776766452       10.3240495075
  O        11.2725538400        9.0737555962       11.1898435070
  O        12.0444876454        6.3912797165        9.9354054297
  C         9.7066097926        6.0280454807        8.5780034209
  O         9.9912845524        5.1516950709        9.4523326259
  O         8.5722215565        8.5394091175        7.4584847640
  O        13.8231013484        8.2999772467       11.3173001862
  O        14.7326678814        8.2831922485        6.4541068553
  O        16.1148972689        8.8086278887       10.6282895527
  O        18.6313984371        9.2726995106       10.1687862248
  N         8.6016361152        5.8770159883        7.8609163347
  C         7.7866277247       10.5154260787        9.8008941913
  H        17.1194024208       10.1891001521        5.1813998960
  H        19.5655517209       10.1567612807        5.8085434830
  H         9.7497851901       10.6201055649        7.7915507518
  H        15.5948360734        7.7973661665        6.6082735029
  H        14.0854718979       11.2220424400        8.0460173258
  H        12.1219347226       10.5250463794        6.9537831345
  H        12.3856070438        8.7902143475        7.1746010763
  H        17.8689571316        9.0697912615       10.8481782398
  H        15.2142432825        8.4819030452       11.1531344063
  H         7.3455568720       11.4954425792       10.1032951659
  H         7.4743008927       10.4156203885        8.7627749426
  H         7.2743905007        9.7050822503       10.3616835347
  H        10.7872351212       11.9959058288       10.4541735445
  H         9.3594293979       12.5814096840        9.5395614039
  H         9.1966917607       12.0118800939       11.3118153431
  H         7.9208327439        5.0613991325        7.9467730690
  H         8.3820181345        6.7245330210        7.2489616426
  H        11.8404321788        8.6349195220       11.8724860230
  H        11.8191920275       10.8111708587        9.4866630981
  C        14.6248411741       10.4207553230        5.4125311710
  H        20.1880126828        9.5577721318        8.2788382779
  H        10.9789978460        5.3987394454        9.7854782222
  H        15.1087773168        9.8548074268        4.6163009474
  H        13.5571360808       10.3607962707        5.2507304628
  H        14.9560527484       11.4878307215        5.3089353098
  H         9.6066356202        9.8455851753       10.6196121719
      57
 i =      442, time =      221.000, E =      -287.9869728691
  C        17.4213995728       10.0674333547        6.2356275984
  C        16.4123081896        9.8975417756        7.1774122425
  C        16.7697133496        9.6209577956        8.5384801428
  C        18.1748330194        9.5505845604        8.9158048627
  C        19.1520365754        9.6800070914        7.9470715306
  C        18.8122150219       10.0179873318        6.6346404845
  C        15.7453152107        9.2747894208        9.4734312203
  C        14.3952974058        9.4252991313        9.2465056482
  C        13.9804190605       10.0822624730        7.9473464616
  C        14.9515627113        9.7205720439        6.7553197878
  C        13.4881121295        8.8027202087       10.1852420532
  C        11.9489086173        8.7758497646        9.9357785736
  C        11.6069664016        9.8725280286        8.9491275667
  C        12.4561390512        9.7746196694        7.6527075816
  C        11.4816574138        7.4313199152        9.4689282930
  C        10.3407489159        7.3670757049        8.6016572055
  C         9.5604274843        8.5243173542        8.2778428723
  C        10.0717681174        9.9137161719        8.6334285618
  N         9.2629644683       10.5118667343        9.8693867790
  C         9.7195238366       11.8762150200       10.3253922980
  O        11.2765117303        9.0725965036       11.1861972513
  O        12.0450116412        6.3913313769        9.9353075502
  C         9.7096724215        6.0315898597        8.5784739381
  O         9.9912116212        5.1529488174        9.4549568913
  O         8.5715082410        8.5370739907        7.4593219991
  O        13.8236208197        8.3011600433       11.3162470157
  O        14.7284129580        8.2823550002        6.4513246897
  O        16.1175596929        8.8087429092       10.6296556809
  O        18.6293685635        9.2734587957       10.1697209141
  N         8.6029362367        5.8761429437        7.8575223120
  C         7.7859185884       10.5158347478        9.7956334570
  H        17.1228864596       10.1866151614        5.1828272701
  H        19.5666202113       10.1613890836        5.8024305698
  H         9.7512262202       10.6108191126        7.7882147058
  H        15.5809366651        7.7964649639        6.6053907166
  H        14.0883709004       11.2258714700        8.0421721583
  H        12.1178916651       10.5178247309        6.9393789074
  H        12.3910131617        8.8057837776        7.1699030938
  H        17.8754579309        9.0752823559       10.8267750097
  H        15.2218983022        8.4803587599       11.1605377758
  H         7.3506533322       11.4944797203       10.1118681216
  H         7.4660166219       10.4043505923        8.7519913635
  H         7.2706264699        9.7149937853       10.3519339513
  H        10.7984672005       11.9919649422       10.4610463418
  H         9.3580364304       12.5784466452        9.5400095906
  H         9.1841255242       12.0027919508       11.3064872263
  H         7.9171961104        5.0711452829        7.9485363518
  H         8.3794952063        6.7078677579        7.2484305498
  H        11.8350111333        8.6184131335       11.8542855537
  H        11.8138881540       10.8160356547        9.4858709123
  C        14.6239738796       10.4209759691        5.4100111338
  H        20.1877373542        9.5585668649        8.2778141965
  H        10.9812010339        5.3929487910        9.7951476154
  H        15.1019857615        9.8625825341        4.6263134056
  H        13.5798986659       10.3654035370        5.2588318701
  H        14.9515964860       11.4770969590        5.2986840921
  H         9.5961273626        9.8374145471       10.6291578336
      57
 i =      443, time =      221.500, E =      -287.9861499290
  C        17.4225076160       10.0632563718        6.2334498008
  C        16.4112801652        9.8958101798        7.1791445694
  C        16.7710105504        9.6246344452        8.5377201444
  C        18.1732563359        9.5530478216        8.9171469408
  C        19.1532105186        9.6792050428        7.9452591963
  C        18.8141523539       10.0174055056        6.6340770364
  C        15.7440160662        9.2757158191        9.4741827432
  C        14.3982164791        9.4225599591        9.2436996536
  C        13.9803411562       10.0830105179        7.9470789942
  C        14.9480028150        9.7219942454        6.7559998241
  C        13.4845681501        8.7999946227       10.1859226855
  C        11.9480726768        8.7748481234        9.9329202965
  C        11.6088423628        9.8725891034        8.9533722572
  C        12.4539854223        9.7779377201        7.6537302489
  C        11.4852954512        7.4303027737        9.4695956436
  C        10.3399995334        7.3631496877        8.6037236494
  C         9.5619802091        8.5299743615        8.2830996235
  C        10.0732163722        9.9145352110        8.6330192760
  N         9.2630416527       10.5123436121        9.8676722641
  C         9.7224387569       11.8748405076       10.3267353577
  O        11.2804526775        9.0714271874       11.1825324059
  O        12.0454696256        6.3914188007        9.9351930520
  C         9.7122870879        6.0355071593        8.5788790794
  O         9.9914148496        5.1539227200        9.4576141564
  O         8.5709155371        8.5346542250        7.4603082393
  O        13.8242010529        8.3023780680       11.3151614468
  O        14.7242960432        8.2815107529        6.4486313720
  O        16.1202676589        8.8086947289       10.6313179206
  O        18.6272163680        9.2742106916       10.1707431993
  N         8.6040487110        5.8752308668        7.8539510966
  C         7.7848630624       10.5163112001        9.7902274978
  H        17.1274686402       10.1844312638        5.1853242514
  H        19.5660931972       10.1654864966        5.7993482201
  H         9.7544640965       10.5995103344        7.7868134998
  H        15.5650512696        7.7967908123        6.6022087138
  H        14.0908456390       11.2266042366        8.0385722088
  H        12.1130711066       10.5111833573        6.9243682617
  H        12.3960642343        8.8202765772        7.1652005069
  H        17.8836113961        9.0814368496       10.8021867821
  H        15.2301791470        8.4794129600       11.1675890597
  H         7.3571142995       11.4920965078       10.1206170615
  H         7.4582242816       10.3927749344        8.7410184148
  H         7.2683507129        9.7250215685       10.3423754950
  H        10.8094347061       11.9872731657       10.4679496135
  H         9.3570959276       12.5752553827        9.5420776128
  H         9.1729478721       11.9946072060       11.2991693601
  H         7.9168881941        5.0835222279        7.9503008419
  H         8.3765782352        6.6899271814        7.2492759041
  H        11.8295423346        8.6019321587       11.8367275472
  H        11.8095359221       10.8204801041        9.4840694679
  C        14.6233079344       10.4213573707        5.4077137405
  H        20.1870683543        9.5595958721        8.2762979250
  H        10.9828537377        5.3879879734        9.8046416972
  H        15.0958179055        9.8693346806        4.6350005599
  H        13.5992387666       10.3699327243        5.2659690077
  H        14.9467373139       11.4654564580        5.2894679749
  H         9.5847465598        9.8309276712       10.6376080719
      57
 i =      444, time =      222.000, E =      -287.9834776541
  C        17.4237777230       10.0591117043        6.2313593996
  C        16.4102968056        9.8939954050        7.1809034634
  C        16.7724868103        9.6283327270        8.5369568221
  C        18.1714313670        9.5553955464        8.9185794315
  C        19.1545270443        9.6785468770        7.9432860019
  C        18.8159105494       10.0167729202        6.6332325396
  C        15.7428168291        9.2767496405        9.4749396249
  C        14.4007253155        9.4196939803        9.2408412654
  C        13.9801500632       10.0839944254        7.9467443164
  C        14.9444454383        9.7232795017        6.7566350063
  C        13.4810563667        8.7974229511       10.1864836848
  C        11.9474678436        8.7740515089        9.9300271219
  C        11.6105349721        9.8728622336        8.9574833885
  C        12.4520629512        9.7814326060        7.6548361293
  C        11.4888732804        7.4290844423        9.4702349399
  C        10.3392297995        7.3591825087        8.6060899306
  C         9.5633705125        8.5355763882        8.2877267888
  C        10.0746373408        9.9155367499        8.6326243233
  N         9.2634277240       10.5125172975        9.8662212317
  C         9.7251743257       11.8735438366       10.3280801693
  O        11.2843465958        9.0702649211       11.1788235676
  O        12.0458809336        6.3915314146        9.9350755329
  C         9.7144237160        6.0397536297        8.5792303888
  O         9.9918932994        5.1546266554        9.4602935803
  O         8.5704698276        8.5321708048        7.4614705771
  O        13.8248309971        8.3036275882       11.3140496267
  O        14.7202377101        8.2807017899        6.4460129106
  O        16.1230146960        8.8084887956       10.6332695662
  O        18.6250196344        9.2749839406       10.1717658249
  N         8.6050351708        5.8742550972        7.8502515910
  C         7.7834729411       10.5168854367        9.7846079793
  H        17.1330121018       10.1825647427        5.1885183107
  H        19.5639801326       10.1690132836        5.7993532329
  H         9.7593996357       10.5865496791        7.7871117737
  H        15.5481256101        7.7978455611        6.5989041825
  H        14.0928965576       11.2242523619        8.0352861771
  H        12.1075900835       10.5050623289        6.9091766285
  H        12.4006795648        8.8329762254        7.1603677893
  H        17.8919807719        9.0878129755       10.7760221226
  H        15.2391333926        8.4791481519       11.1740823244
  H         7.3648137305       11.4883894119       10.1293082309
  H         7.4511516863       10.3811770413        8.7304372759
  H         7.2673563858        9.7346157785       10.3333917698
  H        10.8194549641       11.9818325560       10.4748505445
  H         9.3567211343       12.5718965084        9.5457234833
  H         9.1632811662       11.9874295204       11.2900502110
  H         7.9195502221        5.0979387674        7.9521643694
  H         8.3731432636        6.6715903556        7.2508610758
  H        11.8244117943        8.5851202941       11.8204807727
  H        11.8062151047       10.8244369860        9.4813463613
  C        14.6229479155       10.4218953936        5.4057404945
  H        20.1861438916        9.5608333487        8.2743402706
  H        10.9837331203        5.3839251280        9.8137769999
  H        15.0908042791        9.8743449647        4.6414931442
  H        13.6129908592       10.3742426905        5.2718134746
  H        14.9417935567       11.4537715347        5.2813129965
  H         9.5725145644        9.8264793668       10.6444332450
      57
 i =      445, time =      222.500, E =      -287.9795942343
  C        17.4252046613       10.0549963026        6.2294148796
  C        16.4093725205        9.8921054016        7.1826469058
  C        16.7741169819        9.6320406328        8.5362209429
  C        18.1694068574        9.5576331997        8.9200549796
  C        19.1559491859        9.6780330664        7.9411811953
  C        18.8174700127       10.0160889854        6.6321069066
  C        15.7417498301        9.2778821737        9.4757125748
  C        14.4027799017        9.4166996228        9.2379483469
  C        13.9798423434       10.0852050914        7.9463355708
  C        14.9409158058        9.7244170743        6.7572162734
  C        13.4776242990        8.7950195243       10.1869041084
  C        11.9471090125        8.7734611873        9.9271120583
  C        11.6120283197        9.8733560412        8.9614108526
  C        12.4503743800        9.7851505871        7.6560072845
  C        11.4923517007        7.4276650680        9.4708179024
  C        10.3384561962        7.3552482881        8.6087588563
  C         9.5645750982        8.5410451293        8.2916891677
  C        10.0760462973        9.9166897614        8.6322941195
  N         9.2641129678       10.5123622035        9.8650428466
  C         9.7277617085       11.8723106127       10.3294228924
  O        11.2881656632        9.0691259229       11.1750575075
  O        12.0462647380        6.3916580336        9.9349688267
  C         9.7160572838        6.0442742153        8.5795417757
  O         9.9926398858        5.1550739231        9.4629801500
  O         8.5701939091        8.5296475365        7.4628322560
  O        13.8254981186        8.3049042969       11.3129175415
  O        14.7161555109        8.2799784149        6.4434570513
  O        16.1257927960        8.8081324635       10.6354984557
  O        18.6228928856        9.2758129241       10.1726807230
  N         8.6059740079        5.8731992834        7.8464829543
  C         7.7817726745       10.5175792253        9.7787168843
  H        17.1393472620       10.1810428389        5.1919657833
  H        19.5604258634       10.1719552797        5.8023350751
  H         9.7658645223       10.5724425156        7.7887324963
  H        15.5313145261        7.7990047573        6.5956977853
  H        14.0945391387       11.2190052222        8.0323956762
  H        12.1015943514       10.4993732434        6.8942839725
  H        12.4047924138        8.8432864092        7.1553336072
  H        17.8986793994        9.0938491839       10.7502529900
  H        15.2487798642        8.4796278736       11.1798337437
  H         7.3735645036       11.4835563577       10.1377317618
  H         7.4450038757       10.3698481657        8.7207651568
  H         7.2674057549        9.7432031589       10.3253791887
  H        10.8279203778       11.9756661855       10.4817104114
  H         9.3569924694       12.5684874420        9.5508179502
  H         9.1551825964       11.9813688681       11.2794502218
  H         7.9245872348        5.1135362371        7.9542629110
  H         8.3690206157        6.6539009240        7.2524257236
  H        11.8199239401        8.5676921044       11.8061030553
  H        11.8040022608       10.8278802423        9.4778211251
  C        14.6229682599       10.4225671242        5.4041769973
  H        20.1851383279        9.5622491284        8.2720061428
  H        10.9836451882        5.3808160127        9.8223758453
  H        15.0873748388        9.8770051086        4.6450748104
  H        13.6194302921       10.3782143097        5.2761097352
  H        14.9371137093       11.4429956978        5.2742271008
  H         9.5595316660        9.8242945747       10.6492433151
      57
 i =      446, time =      223.000, E =      -287.9757391025
  C        17.4267717786       10.0509352571        6.2276881235
  C        16.4085275376        9.8901612938        7.1843213764
  C        16.7758619557        9.6357201917        8.5355483083
  C        18.1672512823        9.5597520187        8.9215139238
  C        19.1574255012        9.6776671548        7.9389882169
  C        18.8187937034       10.0153550798        6.6307258306
  C        15.7408498093        9.2790966216        9.4765067479
  C        14.4043328014        9.4135971333        9.2350577397
  C        13.9794159927       10.0866095616        7.9458491791
  C        14.9374622909        9.7253888968        6.7577308304
  C        13.4743402019        8.7928120676       10.1871643405
  C        11.9470103898        8.7730798547        9.9242083440
  C        11.6132993727        9.8740706701        8.9650786132
  C        12.4489285982        9.7890952836        7.6572083587
  C        11.4956708420        7.4260593779        9.4713145295
  C        10.3376977860        7.3514485385        8.6117069632
  C         9.5655694245        8.5462670092        8.2949387756
  C        10.0774536041        9.9179459194        8.6320912196
  N         9.2650747944       10.5118681338        9.8641409553
  C         9.7302154620       11.8711284518       10.3307468650
  O        11.2918671758        9.0680276808       11.1712584799
  O        12.0466376133        6.3917864951        9.9348872878
  C         9.7171620085        6.0489765256        8.5798270221
  O         9.9936353225        5.1552797316        9.4656395649
  O         8.5701069852        8.5271249300        7.4644026831
  O        13.8261846899        8.3061957576       11.3117776071
  O        14.7119958022        8.2793980086        6.4409670126
  O        16.1285770121        8.8076379874       10.6379728347
  O        18.6209756672        9.2767292683       10.1733664079
  N         8.6069526347        5.8720662979        7.8427313753
  C         7.7798084650       10.5183987807        9.7725468905
  H        17.1462423889       10.1799064639        5.1951675831
  H        19.5557384900       10.1743139434        5.8079790083
  H         9.7735801281       10.5579026235        7.7911488068
  H        15.5159589897        7.7995763885        6.5928513108
  H        14.0957982534       11.2112786378        8.0300078380
  H        12.0952838245       10.4940521125        6.8802744616
  H        12.4083311106        8.8507531069        7.1501423853
  H        17.9015142224        9.0988839943       10.7271616525
  H        15.2590402842        8.4808834564       11.1846656024
  H         7.3830687206       11.4779213015       10.1456609735
  H         7.4399801783       10.3591394422        8.7124711233
  H         7.2682536134        9.7501943393       10.3187514508
  H        10.8342991207       11.9688586550       10.4884512613
  H         9.3579508412       12.5652175671        9.5571100840
  H         9.1486774195       11.9765647792       11.2678798816
  H         7.9311388844        5.1291184026        7.9567622660
  H         8.3640442109        6.6380768896        7.2531455818
  H        11.8162688691        8.5495987677       11.7940418627
  H        11.8029736714       10.8308083046        9.4736671029
  C        14.6233868176       10.4233241011        5.4030858706
  H        20.1842527195        9.5638014933        8.2693857770
  H        10.9824413733        5.3787130080        9.8302274399
  H        15.0857946338        9.8769062258        4.6452931856
  H        13.6176675495       10.3817464907        5.2786979674
  H        14.9330737941       11.4341521168        5.2682369275
  H         9.5460464586        9.8244601918       10.6517838923
      57
 i =      447, time =      223.500, E =      -287.9732401551
  C        17.4284875803       10.0468818188        6.2262154300
  C        16.4077659829        9.8881498326        7.1859045633
  C        16.7777109522        9.6393985613        8.5349618867
  C        18.1649989332        9.5617817914        8.9229224972
  C        19.1589286930        9.6774455059        7.9367104311
  C        18.8198625181       10.0145567651        6.6291085324
  C        15.7401294514        9.2803980183        9.4773394739
  C        14.4053764440        9.4103529418        9.2321542152
  C        13.9788610027       10.0881844000        7.9452738063
  C        14.9340703667        9.7261950714        6.7581756010
  C        13.4712102455        8.7907858104       10.1872535386
  C        11.9471808618        8.7729003747        9.9212977343
  C        11.6143515183        9.8750138055        8.9684786986
  C        12.4477040830        9.7933179800        7.6584166759
  C        11.4988335489        7.4242592521        9.4717066908
  C        10.3369576142        7.3478153797        8.6149559079
  C         9.5663532155        8.5512258357        8.2974994475
  C        10.0788983669        9.9192720146        8.6320816548
  N         9.2663002019       10.5110315858        9.8634892190
  C         9.7325926845       11.8699586373       10.3320556519
  O        11.2954880340        9.0669584634       11.1673963789
  O        12.0470227242        6.3919068597        9.9348431356
  C         9.7177420563        6.0538473528        8.5801059930
  O         9.9948711999        5.1552670346        9.4682841787
  O         8.5702210133        8.5245973780        7.4662145326
  O        13.8268848817        8.3075130258       11.3106207186
  O        14.7076420195        8.2790025935        6.4385022242
  O        16.1313945163        8.8070113195       10.6407003707
  O        18.6193624286        9.2777765910       10.1737301261
  N         8.6080841889        5.8708558103        7.8390094935
  C         7.7775982637       10.5193514031        9.7659966289
  H        17.1535834212       10.1791737332        5.1976984698
  H        19.5502744108       10.1761701878        5.8158922132
  H         9.7823500453       10.5434686057        7.7937642241
  H        15.5030197989        7.7989256397        6.5905613002
  H        14.0967427415       11.2015376386        8.0281906329
  H        12.0887477498       10.4889464454        6.8674505472
  H        12.4113097905        8.8553127519        7.1448476872
  H        17.8985084847        9.1024003884       10.7083799413
  H        15.2699771461        8.4829332612       11.1885449225
  H         7.3931568086       11.4717825808       10.1530545064
  H         7.4361337487       10.3491825489        8.7057395599
  H         7.2696964621        9.7552247417       10.3137264570
  H        10.8383337731       11.9613926344       10.4951265735
  H         9.3596182051       12.5622558089        9.5643842714
  H         9.1435893408       11.9730531691       11.2557403053
  H         7.9382840719        5.1436099720        7.9599137682
  H         8.3579756907        6.6249684781        7.2522711881
  H        11.8133968120        8.5306354461       11.7842798055
  H        11.8031675922       10.8333154448        9.4690081333
  C        14.6241606388       10.4241132112        5.4024673301
  H        20.1836728022        9.5654765194        8.2665269272
  H        10.9800064035        5.3776027777        9.8372941652
  H        15.0860611242        9.8739242576        4.6420710376
  H        13.6078905445       10.3848534368        5.2796051076
  H        14.9299362827       11.4279973285        5.2632400164
  H         9.5321185046        9.8269045477       10.6520268657
      57
 i =      448, time =      224.000, E =      -287.9729722979
  C        17.4303173248       10.0428885383        6.2250627092
  C        16.4071100641        9.8861056529        7.1873367785
  C        16.7796073337        9.6430136788        8.5344983615
  C        18.1627395801        9.5637021394        8.9242147646
  C        19.1603961562        9.6773711674        7.9344034989
  C        18.8206235091       10.0136953659        6.6273267474
  C        15.7396148021        9.2817619379        9.4782050712
  C        14.4058834246        9.4070113658        9.2292921697
  C        13.9781786705       10.0898559823        7.9446118564
  C        14.9308068890        9.7268150798        6.7585364025
  C        13.4683146020        8.7889744323       10.1871604426
  C        11.9476254204        8.7729198985        9.9184323661
  C        11.6151636721        9.8761689271        8.9715210543
  C        12.4467085710        9.7977476280        7.6595736609
  C        11.5017688572        7.4223023275        9.4719688492
  C        10.3362542913        7.3444685936        8.6184448117
  C         9.5669110356        8.5557877725        8.2993380408
  C        10.0803867877        9.9206000316        8.6323375285
  N         9.2677438489       10.5098801722        9.8630666162
  C         9.7348881260       11.8687868013       10.3333180206
  O        11.2989903188        9.0659220519       11.1635465404
  O        12.0474333450        6.3920066933        9.9348493375
  C         9.7177910707        6.0587538278        8.5803919603
  O         9.9963057237        5.1550594966        9.4708631699
  O         8.5705420189        8.5221187189        7.4682549516
  O        13.8275762343        8.3088363920       11.3094642601
  O        14.7031023339        8.2788331799        6.4360848601
  O        16.1342079266        8.8062740950       10.6436218893
  O        18.6181441969        9.2789614436       10.1737103996
  N         8.6094528929        5.8696154641        7.8354047412
  C         7.7752131700       10.5204082066        9.7591379494
  H        17.1610947318       10.1788775011        5.1991301252
  H        19.5446285986       10.1775893299        5.8253615000
  H         9.7917460954       10.5300693893        7.7958549913
  H        15.4934957444        7.7965882585        6.5890332782
  H        14.0974351656       11.1906258904        8.0270657803
  H        12.0822221208       10.4840529753        6.8563834156
  H        12.4136824060        8.8570113352        7.1397333177
  H        17.8884385408        9.1039777176       10.6953508008
  H        15.2813403839        8.4857166276       11.1914017281
  H         7.4033966508       11.4656276288       10.1597268535
  H         7.4335665796       10.3403235401        8.7007916762
  H         7.2715628588        9.7579308668       10.3105538304
  H        10.8398102266       11.9534392892       10.5016414971
  H         9.3619554950       12.5598717059        9.5722028244
  H         9.1398100349       11.9709517732       11.2437850538
  H         7.9448675284        5.1555398796        7.9639274298
  H         8.3507758368        6.6155323224        7.2492459261
  H        11.8111698918        8.5112300977       11.7768202970
  H        11.8046134287       10.8354653285        9.4640906926
  C        14.6251738810       10.4248531195        5.4022994052
  H        20.1835830649        9.5672239186        8.2635410502
  H        10.9763242225        5.3774857116        9.8433927322
  H        15.0879482936        9.8682707020        4.6357459109
  H        13.5914533485       10.3875144873        5.2789356417
  H        14.9279733653       11.4252543404        5.2592603862
  H         9.5181800305        9.8313687344       10.6500900248
      57
 i =      449, time =      224.500, E =      -287.9746688310
  C        17.4322573165       10.0389280380        6.2242541697
  C        16.4065654259        9.8840224369        7.1885925334
  C        16.7815304041        9.6465776430        8.5341808130
  C        18.1605172993        9.5655326509        8.9253573733
  C        19.1617988834        9.6774429984        7.9320747972
  C        18.8210409964       10.0127533641        6.6254317803
  C        15.7393119556        9.2831919153        9.4791108148
  C        14.4058561363        9.4035516481        9.2264669396
  C        13.9773580651       10.0915714221        7.9438546391
  C        14.9276690849        9.7272450101        6.7588082111
  C        13.4656672451        8.7873692248       10.1868781837
  C        11.9483510122        8.7731307199        9.9156054116
  C        11.6157384668        9.8775365249        8.9741872689
  C        12.4459243317        9.8023781136        7.6606414191
  C        11.5044731824        7.4201930883        9.4720865048
  C        10.3355887393        7.3414519889        8.6221729062
  C         9.5672487225        8.5599240456        8.3004821793
  C        10.0819534282        9.9218899047        8.6329290365
  N         9.2693818140       10.5084377718        9.8628267285
  C         9.7371375341       11.8675729316       10.3345270413
  O        11.3024199525        9.0648911556       11.1597161147
  O        12.0478896896        6.3920766376        9.9349169670
  C         9.7173208782        6.0636606873        8.5807030579
  O         9.9979170350        5.1546812511        9.4733796060
  O         8.5710739768        8.5196899054        7.4705442821
  O        13.8282509773        8.3101732226       11.3083010579
  O        14.6983273137        8.2789039012        6.4336894233
  O        16.1370404489        8.8054365712       10.6467307606
  O        18.6173048706        9.2802921094       10.1733135827
  N         8.6111482880        5.8683851780        7.8319075210
  C         7.7726775319       10.5215456027        9.7519312893
  H        17.1686748229       10.1790237815        5.1991955939
  H        19.5393708453       10.1787023662        5.8357217465
  H         9.8015190683       10.5183221011        7.7967558035
  H        15.4876616794        7.7923598005        6.5883415034
  H        14.0979739487       11.1793162227        8.0267223117
  H        12.0757941164       10.4792999298        6.8473185297
  H        12.4154747187        8.8561948002        7.1350628595
  H        17.8712233134        9.1035689803       10.6881556729
  H        15.2930396684        8.4891774837       11.1933139283
  H         7.4135537070       11.4598319311       10.1656734955
  H         7.4322503650       10.3326697273        8.6975735784
  H         7.2737956579        9.7582216007       10.3092565723
  H        10.8387565012       11.9450282369       10.5080511855
  H         9.3649399658       12.5582851672        9.5802438915
  H         9.1370814923       11.9702927945       11.2325498083
  H         7.9499712080        5.1638669129        7.9690764933
  H         8.3423935979        6.6100870151        7.2437966266
  H        11.8092676857        8.4915933265       11.7712825319
  H        11.8073309211       10.8373932486        9.4590715966
  C        14.6262949500       10.4254813514        5.4025139450
  H        20.1841199941        9.5690325886        8.2604720123
  H        10.9713873372        5.3783234365        9.8485182462
  H        15.0910475998        9.8603453092        4.6268969756
  H        13.5701876012       10.3898001474        5.2768852568
  H        14.9272912071       11.4262237891        5.2562362662
  H         9.5044158592        9.8374995445       10.6462683089
      57
 i =      450, time =      225.000, E =      -287.9770429644
  C        17.4342949999       10.0349867176        6.2238040490
  C        16.4061387444        9.8818990047        7.1896440020
  C        16.7834530782        9.6500921737        8.5340321146
  C        18.1583814425        9.5672855787        8.9263184706
  C        19.1631084999        9.6776610053        7.9297361510
  C        18.8210740374       10.0117132065        6.6234873645
  C        15.7392241722        9.2846897529        9.4800576069
  C        14.4053008739        9.3999620983        9.2236819301
  C        13.9763887067       10.0932656548        7.9429955029
  C        14.9246628190        9.7274787393        6.7589845965
  C        13.4632886040        8.7859665975       10.1864009357
  C        11.9493636878        8.7735248990        9.9128177607
  C        11.6160777217        9.8791139692        8.9764521526
  C        12.4453376010        9.8071755859        7.6615780781
  C        11.5069370752        7.4179439008        9.4720463408
  C        10.3349616873        7.3388171888        8.6261261486
  C         9.5673745052        8.5635961772        8.3009588978
  C        10.0836256020        9.9231040945        8.6339185008
  N         9.2711847646       10.5067429292        9.8627131680
  C         9.7393601035       11.8662799972       10.3356709942
  O        11.3058174076        9.0638344582       11.1559292428
  O        12.0484100844        6.3921076188        9.9350565725
  C         9.7163465209        6.0685192203        8.5810556775
  O         9.9996753219        5.1541561383        9.4758294883
  O         8.5718170473        8.5173172702        7.4730951745
  O        13.8289002132        8.3115273044       11.3071261508
  O        14.6933128018        8.2792084058        6.4313032559
  O        16.1399118600        8.8045118365       10.6500105417
  O        18.6167560942        9.2817548114       10.1726009580
  N         8.6132247235        5.8672160854        7.8284952713
  C         7.7700174627       10.5227255408        9.7443774477
  H        17.1762357244       10.1796039172        5.1977612912
  H        19.5351366601       10.1796549389        5.8462193799
  H         9.8114282539       10.5088044716        7.7958797651
  H        15.4853009357        7.7863592243        6.5884656614
  H        14.0984680232       11.1684917723        8.0272580066
  H        12.0695487709       10.4746701009        6.8404660806
  H        12.4167107029        8.8533463479        7.1311754326
  H        17.8480407404        9.1014207326       10.6860046013
  H        15.3048837323        8.4932169754       11.1944213655
  H         7.4233732308       11.4547689396       10.1708874039
  H         7.4321188960       10.3263182643        8.6959164297
  H         7.2764258389        9.7561690101       10.3097410143
  H        10.8353431645       11.9362147641       10.5144087636
  H         9.3685386071       12.5577189264        9.5881577214
  H         9.1351381142       11.9711049296       11.2225963356
  H         7.9529255945        5.1678260113        7.9755842757
  H         8.3329365433        6.6085536346        7.2360094876
  H        11.8073080834        8.4721133835       11.7671954539
  H        11.8113277519       10.8392346494        9.4541167585
  C        14.6273866167       10.4259475155        5.4030222589
  H        20.1853725655        9.5708936779        8.2573568439
  H        10.9652541382        5.3800699232        9.8526823012
  H        15.0948321575        9.8507310828        4.6163188941
  H        13.5462326046       10.3917842723        5.2736774772
  H        14.9278904276       11.4308783052        5.2541504581
  H         9.4910802860        9.8447985204       10.6410260953
      57
 i =      451, time =      225.500, E =      -287.9785982114
  C        17.4364032978       10.0310730306        6.2237125672
  C        16.4058374198        9.8797441090        7.1904609511
  C        16.7853378631        9.6535418355        8.5340733869
  C        18.1563901455        9.5689627641        8.9270682956
  C        19.1642963304        9.6780242717        7.9274096184
  C        18.8206842709       10.0105614670        6.6215689994
  C        15.7393502281        9.2862515287        9.4810377912
  C        14.4042338591        9.3962489162        9.2209541013
  C        13.9752645958       10.0948625959        7.9420327846
  C        14.9218076900        9.7275096090        6.7590582230
  C        13.4612081949        8.7847692149       10.1857264881
  C        11.9506638079        8.7740916705        9.9100831896
  C        11.6161843039        9.8808911253        8.9782833184
  C        12.4449383272        9.8120712571        7.6623403787
  C        11.5091420934        7.4155810205        9.4718379522
  C        10.3343747578        7.3366251553        8.6302670240
  C         9.5673007733        8.5667529050        8.3007996375
  C        10.0854164744        9.9242105893        8.6353472425
  N         9.2731130689       10.5048545224        9.8626589247
  C         9.7415511108       11.8648792325       10.3367328617
  O        11.3092045515        9.0627223045       11.1522309594
  O        12.0490098139        6.3920910790        9.9352770451
  C         9.7148930816        6.0732579432        8.5814634365
  O        10.0015373692        5.1535099876        9.4781977534
  O         8.5727640798        8.5150171627        7.4759049780
  O        13.8295129668        8.3128960011       11.3059395345
  O        14.6881091585        8.2797185366        6.4289315095
  O        16.1428328484        8.8035188221       10.6534262528
  O        18.6163593985        9.2833158765       10.1716711190
  N         8.6156826526        5.8661596876        7.8251428526
  C         7.7672676248       10.5238961378        9.7365378901
  H        17.1836892921       10.1805848666        5.1948611041
  H        19.5325772873       10.1805954039        5.8560456834
  H         9.8212455517       10.5019956456        7.7928221606
  H        15.4857258030        7.7790362830        6.5892884619
  H        14.0990313729       11.1591084790        8.0287664031
  H        12.0635781773       10.4702122575        6.8359880766
  H        12.4174127436        8.8490543445        7.1284541914
  H        17.8210456856        9.0979957829       10.6875362574
  H        15.3165486262        8.4976792020       11.1949333438
  H         7.4325734041       11.4507838426       10.1753400172
  H         7.4330578221       10.3213552087        8.6955258927
  H         7.2795528222        9.7520257964       10.3117826948
  H        10.8299116496       11.9270994513       10.5207542953
  H         9.3727056496       12.5583715916        9.5955739989
  H         9.1337291717       11.9733945218       11.2144829551
  H         7.9534714203        5.1671124607        7.9835506348
  H         8.3227058220        6.6104449251        7.2263552782
  H        11.8049050051        8.4533389033       11.7640589793
  H        11.8165771890       10.8411100111        9.4494050944
  C        14.6283234855       10.4262213886        5.4037218878
  H        20.1873634542        9.5727969029        8.2542298668
  H        10.9580783225        5.3826630357        9.8559160293
  H        15.0987117916        9.8401540948        4.6049577551
  H        13.5217985672       10.3935315337        5.2695540926
  H        14.9296557333       11.4388141291        5.2530312324
  H         9.4785153271        9.8526004017       10.6350183612
      57
 i =      452, time =      226.000, E =      -287.9784437536
  C        17.4385528248       10.0271932508        6.2239612389
  C        16.4056661558        9.8775635226        7.1910189855
  C        16.7871493104        9.6569160680        8.5343215432
  C        18.1545959645        9.5705667104        8.9275867975
  C        19.1653428050        9.6785312814        7.9251138289
  C        18.8198446674       10.0092847958        6.6197443442
  C        15.7396831067        9.2878759485        9.4820416262
  C        14.4026801041        9.3924150459        9.2182965075
  C        13.9739800776       10.0962933036        7.9409655517
  C        14.9191177138        9.7273332310        6.7590225519
  C        13.4594484595        8.7837763778       10.1848541663
  C        11.9522506958        8.7748191020        9.9074106221
  C        11.6160658561        9.8828599124        8.9796582075
  C        12.4447159273        9.8169951567        7.6628938651
  C        11.5110777085        7.4131307996        9.4714544146
  C        10.3338263832        7.3349265001        8.6345589866
  C         9.5670460499        8.5693560428        8.3000456704
  C        10.0873327259        9.9251949734        8.6372323320
  N         9.2751282849       10.5028402114        9.8625879020
  C         9.7436928811       11.8633453273       10.3376994333
  O        11.3126018398        9.0615241011       11.1486600654
  O        12.0497033440        6.3920195749        9.9355860907
  C         9.7129912815        6.0778144735        8.5819391287
  O        10.0034571326        5.1527674142        9.4804725098
  O         8.5739041769        8.5128011289        7.4789700493
  O        13.8300806379        8.3142788007       11.3047392059
  O        14.6827821185        8.2803912032        6.4265803863
  O        16.1458224559        8.8024769591       10.6569439072
  O        18.6159584633        9.2849391852       10.1706292081
  N         8.6184769459        5.8652476495        7.8218100625
  C         7.7644561560       10.5250043494        9.7284893409
  H        17.1909918843       10.1819088734        5.1906934221
  H        19.5322505481       10.1816623447        5.8644886194
  H         9.8308368496       10.4981528386        7.7874448113
  H        15.4879020633        7.7710520467        6.5906192254
  H        14.0997761828       11.1520327882        8.0313277388
  H        12.0579392349       10.4660127539        6.8339372603
  H        12.4176100118        8.8439417386        7.1272603697
  H        17.7926523747        9.0938271407       10.6912167824
  H        15.3276564980        8.5023787212       11.1951315690
  H         7.4409202974       11.4481257881       10.1790014040
  H         7.4349011891       10.3178069195        8.6959718009
  H         7.2833335401        9.7461930366       10.3150406213
  H        10.8229553843       11.9177722111       10.5271544100
  H         9.3774127234       12.5603860160        9.6021800488
  H         9.1326357029       11.9771385085       11.2086462184
  H         7.9518566549        5.1619953098        7.9929460082
  H         8.3121124916        6.6149472206        7.2155664250
  H        11.8017066461        8.4357934766       11.7613767725
  H        11.8230335609       10.8431219413        9.4450891854
  C        14.6290097748       10.4262992606        5.4045091808
  H        20.1900480550        9.5747418996        8.2511020653
  H        10.9500824421        5.3860370138        9.8583024604
  H        15.1021217566        9.8293516957        4.5937474961
  H        13.4988132585       10.3951036046        5.2647426793
  H        14.9323739548       11.4493158410        5.2529309545
  H         9.4670497598        9.8601434781       10.6290327364
      57
 i =      453, time =      226.500, E =      -287.9765558048
  C        17.4407046106       10.0233661832        6.2245144928
  C        16.4056277818        9.8753682344        7.1912977128
  C        16.7888478588        9.6601962734        8.5347881241
  C        18.1530521672        9.5720944281        8.9278610524
  C        19.1662333990        9.6791780966        7.9228732450
  C        18.8185491015       10.0078766991        6.6180717595
  C        15.7402095405        9.2895576253        9.4830546908
  C        14.4006776816        9.3884748735        9.2157283838
  C        13.9725357760       10.0974993550        7.9397982061
  C        14.9166117114        9.7269480355        6.7588719810
  C        13.4580318355        8.7829884088       10.1837873966
  C        11.9541171502        8.7756918193        9.9048138397
  C        11.6157350210        9.8850080727        8.9805589108
  C        12.4446608149        9.8218620940        7.6632134713
  C        11.5127334024        7.4106282517        9.4708936564
  C        10.3333136789        7.3337674692        8.6389501349
  C         9.5666362585        8.5713704889        8.2987503606
  C        10.0893664719        9.9260580804        8.6395560292
  N         9.2771875170       10.5007787995        9.8624209307
  C         9.7457449004       11.8616648068       10.3385590979
  O        11.3160131715        9.0602160860       11.1452601549
  O        12.0505010885        6.3918871084        9.9359889200
  C         9.7106839671        6.0821191745        8.5824922918
  O        10.0053785754        5.1519541051        9.4826375713
  O         8.5752186189        8.5106846582        7.4822744564
  O        13.8305950223        8.3156717434       11.3035260270
  O        14.6774207140        8.2811744278        6.4242644702
  O        16.1488958644        8.8014095879       10.6605182032
  O        18.6154110959        9.2865872398       10.1695704366
  N         8.6215150933        5.8644889154        7.8184646106
  C         7.7616166584       10.5259977910        9.7203508820
  H        17.1981096597       10.1834907730        5.1856109886
  H        19.5345378501       10.1829577091        5.8709947825
  H         9.8401315958       10.4973051644        7.7799366528
  H        15.4906470827        7.7631829401        6.5922275207
  H        14.1007969349       11.1479622726        8.0349907479
  H        12.0526734395       10.4622107511        6.8342657799
  H        12.4173349820        8.8386277996        7.1279073966
  H        17.7651584387        9.0894201176       10.6956522277
  H        15.3377523359        8.5070945680       11.1953493118
  H         7.4482043396       11.4469349645       10.1818104023
  H         7.4374335249       10.3156562523        8.6967065324
  H         7.2879359319        9.7391913384       10.3190800068
  H        10.8151183592       11.9083434116       10.5336761006
  H         9.3826422239       12.5638225211        9.6077217264
  H         9.1317077716       11.9822689283       11.2053799417
  H         7.9487829691        5.1532661869        8.0035668937
  H         8.3016630904        6.6210642979        7.2045479386
  H        11.7974430107        8.4199893713       11.7587208609
  H        11.8306076744       10.8453329586        9.4413039340
  C        14.6293781973       10.4262004983        5.4052854428
  H        20.1933078720        9.5767302747        8.2479735708
  H        10.9415880433        5.3901181211        9.8599650434
  H        15.1045605042        9.8190465684        4.5835678400
  H        13.4789120852       10.3965490138        5.2594641236
  H        14.9357592059       11.4614218099        5.2539169340
  H         9.4570198802        9.8666053664       10.6239392008
      57
 i =      454, time =      227.000, E =      -287.9736046263
  C        17.4428290145       10.0195908995        6.2253267873
  C        16.4057224293        9.8731563027        7.1912845494
  C        16.7904052047        9.6633833914        8.5354818809
  C        18.1517982587        9.5735506330        8.9278872848
  C        19.1669659711        9.6799631532        7.9206998225
  C        18.8168089900       10.0063282034        6.6165793086
  C        15.7409149502        9.2912997632        9.4840683005
  C        14.3982614455        9.3844223938        9.2132531154
  C        13.9709284648       10.0984516097        7.9385318531
  C        14.9142918773        9.7263530250        6.7586011274
  C        13.4569678204        8.7823996246       10.1825253275
  C        11.9562635801        8.7766978985        9.9022898107
  C        11.6152078098        9.8873368292        8.9809817534
  C        12.4447636370        9.8266159485        7.6632888789
  C        11.5141133280        7.4080961198        9.4701542549
  C        10.3328287021        7.3331765085        8.6434099904
  C         9.5661000270        8.5727836371        8.2969686165
  C        10.0915127397        9.9268225460        8.6422847402
  N         9.2792621335       10.4987364386        9.8620830828
  C         9.7476619990       11.8598247098       10.3393104755
  O        11.3194532711        9.0587731064       11.1420491665
  O        12.0514157863        6.3916882446        9.9364912469
  C         9.7080086138        6.0861322264        8.5831345308
  O        10.0072526258        5.1510903246        9.4846891859
  O         8.5766916622        8.5086696498        7.4858174523
  O        13.8310529391        8.3170784438       11.3022942114
  O        14.6720821815        8.2820213515        6.4219866816
  O        16.1520871502        8.8003345266       10.6641232228
  O        18.6146006045        9.2882380858       10.1685627926
  N         8.6246974755        5.8638644269        7.8150621155
  C         7.7587662620       10.5268383996        9.7122111198
  H        17.2050677058       10.1852351474        5.1800395435
  H        19.5395824826       10.1845367576        5.8753036677
  H         9.8491875849       10.4992521829        7.7707417230
  H        15.4928348214        7.7561376545        6.5938918620
  H        14.1021646286       11.1472852222        8.0397884736
  H        12.0477604130       10.4589625614        6.8368200839
  H        12.4166211608        8.8336407006        7.1306349613
  H        17.7402723463        9.0851613620       10.6997680325
  H        15.3464255976        8.5116276864       11.1959394793
  H         7.4543090880       11.4472169167       10.1836919500
  H         7.4404208572       10.3148241606        8.6971026299
  H         7.2935403912        9.7315532405       10.3234414822
  H        10.8070945607       11.8988625083       10.5404362221
  H         9.3884342698       12.5686689824        9.6120703139
  H         9.1308779200       11.9887075839       11.2047704229
  H         7.9452195632        5.1420037108        8.0151415060
  H         8.2918116750        6.6278195161        7.1941550755
  H        11.7919121116        8.4062556025       11.7557414275
  H        11.8392243384       10.8477753467        9.4381288699
  C        14.6293902986       10.4259608687        5.4059694530
  H        20.1969855816        9.5787804836        8.2448106992
  H        10.9329332188        5.3948601546        9.8610765107
  H        15.1056435737        9.8098158437        4.5751037638
  H        13.4632380272       10.3979148321        5.2538876347
  H        14.9395162942       11.4741370462        5.2560606538
  H         9.4486554982        9.8712514177       10.6205368186
      57
 i =      455, time =      227.500, E =      -287.9706809666
  C        17.4448608075       10.0159284693        6.2263310553
  C        16.4059462604        9.8709608270        7.1909736496
  C        16.7917706300        9.6664281782        8.5363946204
  C        18.1508880408        9.5749159899        8.9276677431
  C        19.1675329422        9.6808710417        7.9186405753
  C        18.8146911698       10.0046618480        6.6152949489
  C        15.7417695222        9.2930759592        9.4850588293
  C        14.3955116437        9.3803187248        9.2109125197
  C        13.9691859336       10.0991333937        7.9371920547
  C        14.9121951638        9.7255594546        6.7582100054
  C        13.4562784166        8.7820124639       10.1810888946
  C        11.9586532949        8.7778084024        9.8998737555
  C        11.6145139323        9.8898117285        8.9809254406
  C        12.4450140602        9.8311287885        7.6631221003
  C        11.5152047946        7.4055985917        9.4692508486
  C        10.3323689862        7.3331794730        8.6478338686
  C         9.5654795860        8.5735715609        8.2947911449
  C        10.0937256576        9.9275114258        8.6453173159
  N         9.2812949367       10.4968022815        9.8615202582
  C         9.7493562490       11.8578531153       10.3399461788
  O        11.3228731737        9.0572007847       11.1390891104
  O        12.0524432408        6.3914221732        9.9370886985
  C         9.7050513849        6.0897562502        8.5838649400
  O        10.0089978142        5.1502087316        9.4865915431
  O         8.5782793943        8.5067887942        7.4895378923
  O        13.8314460098        8.3184795684       11.3010580213
  O        14.6669004075        8.2828780553        6.4197871698
  O        16.1553762116        8.7992862492       10.6676764177
  O        18.6134555186        9.2898500005       10.1676687121
  N         8.6278670670        5.8633485626        7.8116243582
  C         7.7559681947       10.5274865026        9.7042965915
  H        17.2117867798       10.1870068237        5.1745436873
  H        19.5471589470       10.1863633466        5.8773740093
  H         9.8579671955       10.5035840489        7.7606829014
  H        15.4934772231        7.7506274048        6.5953913504
  H        14.1038881391       11.1500502998        8.0456308065
  H        12.0432278375       10.4565080735        6.8413073618
  H        12.4155145356        8.8294983774        7.1355474585
  H        17.7196051169        9.0814012608       10.7027381839
  H        15.3531561290        8.5157220891       11.1972232123
  H         7.4590717868       11.4488509027       10.1845097347
  H         7.4435670080       10.3152053340        8.6964924513
  H         7.3001949439        9.7239322286       10.3275882443
  H        10.7997380042       11.8895203712       10.5474474692
  H         9.3947648129       12.5747387399        9.6151288276
  H         9.1301875992       11.9962331375       11.2067176033
  H         7.9422849700        5.1296011428        8.0271262008
  H         8.2831277546        6.6342238540        7.1853229262
  H        11.7851015372        8.3950207524       11.7522515115
  H        11.8486406869       10.8503923984        9.4356564805
  C        14.6290287782       10.4256295275        5.4064860602
  H        20.2008240263        9.5808816452        8.2416193526
  H        10.9246485050        5.4001517331        9.8618233544
  H        15.1050866764        9.8022699820        4.5690100427
  H        13.4528153756       10.3992169052        5.2482491893
  H        14.9432954647       11.4862727728        5.2593833485
  H         9.4422456001        9.8734363789       10.6195022383
      57
 i =      456, time =      228.000, E =      -287.9687505148
  C        17.4467945610       10.0123337876        6.2274835852
  C        16.4062983058        9.8687508624        7.1903602243
  C        16.7929385940        9.6693716934        8.5375362838
  C        18.1503381936        9.5762113287        8.9272051263
  C        19.1679494858        9.6819102305        7.9166817413
  C        18.8122312097       10.0028599797        6.6141846330
  C        15.7427639794        9.2949082856        9.4860347592
  C        14.3924379495        9.3761095571        9.2086774933
  C        13.9672929121       10.0995791961        7.9357709108
  C        14.9102931372        9.7245604480        6.7576898616
  C        13.4559570335        8.7818151394       10.1794603232
  C        11.9613132919        8.7790246279        9.8975275255
  C        11.6136693901        9.8924697718        8.9804010670
  C        12.4454082026        9.8354125185        7.6627259498
  C        11.5160343086        7.4031277554        9.4681772430
  C        10.3319160518        7.3337834179        8.6522434319
  C         9.5648057361        8.5737509329        8.2922575388
  C        10.0960182343        9.9281753311        8.6486209966
  N         9.2832941037       10.4949902832        9.8606895492
  C         9.7507862966       11.8557343272       10.3404845528
  O        11.3263149920        9.0554694174       11.1363455894
  O        12.0536057946        6.3910826295        9.9377912597
  C         9.7018206900        6.0930105451        8.5847008361
  O        10.0105845198        5.1493155692        9.4883659722
  O         8.5799782244        8.5050176894        7.4934697781
  O        13.8317800144        8.3198957182       11.2997971596
  O        14.6618443289        8.2837253653        6.4176416731
  O        16.1588314976        8.7982668816       10.6712017340
  O        18.6119046225        9.2914340014       10.1669052200
  N         8.6309672704        5.8628911232        7.8080872303
  C         7.7532047512       10.5279358711        9.6966003340
  H        17.2183812471       10.1887181589        5.1695260822
  H        19.5569547930       10.1883849913        5.8775189179
  H         9.8667098785       10.5098757219        7.7504375387
  H        15.4918714573        7.7470237468        6.5965951704
  H        14.1059770194       11.1559885262        8.0525332635
  H        12.0389405199       10.4550305309        6.8474593303
  H        12.4140326850        8.8264792089        7.1427689265
  H        17.7036787376        9.0782822499       10.7041124623
  H        15.3577277406        8.5192853538       11.1994784218
  H         7.4625289414       11.4516459460       10.1841366687
  H         7.4466744669       10.3166693721        8.6942360153
  H         7.3080675755        9.7167171566       10.3311320192
  H        10.7936349836       11.8802241224       10.5549137093
  H         9.4018116519       12.5819153763        9.6170004308
  H         9.1297447728       12.0047925080       11.2109704043
  H         7.9409294076        5.1170626272        8.0392811004
  H         8.2758379832        6.6396412365        7.1785609853
  H        11.7769193475        8.3862201949       11.7480981666
  H        11.8588495112       10.8531527757        9.4338626226
  C        14.6282862554       10.4252500447        5.4067960702
  H        20.2046541887        9.5830843567        8.2383083862
  H        10.9170414814        5.4060381830        9.8624316078
  H        15.1027282791        9.7966541857        4.5655614222
  H        13.4479705167       10.4005012229        5.2425995760
  H        14.9468875096       11.4970958875        5.2639630262
  H         9.4377804653        9.8728748206       10.6211489247
      57
 i =      457, time =      228.500, E =      -287.9685053673
  C        17.4485923233       10.0088217056        6.2287256467
  C        16.4067727457        9.8665304354        7.1894487921
  C        16.7938841684        9.6722058381        8.5388978292
  C        18.1501754485        9.5774349543        8.9265066613
  C        19.1682235468        9.6830746699        7.9148432548
  C        18.8095172510       10.0009364913        6.6132188990
  C        15.7438743184        9.2967874757        9.4869929341
  C        14.3890961207        9.3718088252        9.2065554729
  C        13.9652666911       10.0998351740        7.9342860890
  C        14.9085903410        9.7233629841        6.7570383877
  C        13.4560069273        8.7818026985       10.1776447081
  C        11.9642313018        8.7803301161        9.8952504076
  C        11.6127048913        9.8953104205        8.9794254048
  C        12.4459396906        9.8394127399        7.6621257294
  C        11.5166128717        7.4007169498        9.4669436818
  C        10.3314571453        7.3349871440        8.6565877392
  C         9.5641233021        8.5733317853        8.2894451079
  C        10.0983665038        9.9288556851        8.6521082902
  N         9.2852411011       10.4933241542        9.8595854549
  C         9.7518854561       11.8534940266       10.3409388016
  O        11.3297586256        9.0535823981       11.1338252264
  O        12.0549063600        6.3906681942        9.9385982904
  C         9.6983746096        6.0958608246        8.5856465651
  O        10.0119560509        5.1484303293        9.4900024026
  O         8.5817555525        8.5033620199        7.4975826962
  O        13.8320559655        8.3213245549       11.2985120578
  O        14.6569521277        8.2845415813        6.4155612217
  O        16.1624598290        8.7972931456       10.6746703367
  O        18.6099161876        9.2929790663       10.1662911008
  N         8.6339070187        5.8624483296        7.8044537432
  C         7.7505036840       10.5281794144        9.6892331800
  H        17.2248447315       10.1902558456        5.1654385367
  H        19.5683264910       10.1904663204        5.8762104676
  H         9.8755070438       10.5175940502        7.7408831552
  H        15.4875630088        7.7456172150        6.5973984573
  H        14.1083728405       11.1644982016        8.0603728302
  H        12.0348163166       10.4547721208        6.8548816312
  H        12.4122063554        8.8248204674        7.1522633724
  H        17.6930443878        9.0759402325       10.7035966708
  H        15.3599270334        8.5222112853       11.2028597559
  H         7.4646696077       11.4553185358       10.1824088442
  H         7.4495274543       10.3190826866        8.6897951548
  H         7.3171576485        9.7103520023       10.3336610325
  H        10.7893757403       11.8710197811       10.5629057553
  H         9.4096720369       12.5899142125        9.6178127746
  H         9.1297365585       12.0141846640       11.2171184118
  H         7.9419861248        5.1054406423        8.0511719537
  H         8.2702240903        6.6435100019        7.1743594304
  H        11.7674718264        8.3798399846       11.7433106555
  H        11.8696711418       10.8559412012        9.4327335518
  C        14.6271709361       10.4248698281        5.4068698704
  H        20.2082425611        9.5854053253        8.2348379026
  H        10.9105465428        5.4124900352        9.8631117893
  H        15.0985194512        9.7932199585        4.5649747790
  H        13.4489369222       10.4017862077        5.2370589671
  H        14.9500660426       11.5058151172        5.2698014403
  H         9.4352746597        9.8695508918       10.6254468104
      57
 i =      458, time =      229.000, E =      -287.9701895334
  C        17.4502258535       10.0053915393        6.2300071609
  C        16.4073638856        9.8642934897        7.1882461764
  C        16.7945910627        9.6749354827        8.5404705856
  C        18.1504179491        9.5785908484        8.9255776294
  C        19.1683656279        9.6843628850        7.9131363968
  C        18.8066391146        9.9989007437        6.6123538147
  C        15.7450803027        9.2987090174        9.4879397914
  C        14.3855305402        9.3674144122        9.2045424826
  C        13.9631205813       10.0999657220        7.9327529029
  C        14.9070816776        9.7219710348        6.7562513378
  C        13.4564279333        8.7819698158       10.1756394071
  C        11.9674055021        8.7817139892        9.8930299289
  C        11.6116511216        9.8983459366        8.9780182900
  C        12.4466045094        9.8431023542        7.6613533406
  C        11.5169581662        7.3983884902        9.4655582127
  C        10.3309756612        7.3367823856        8.6608340443
  C         9.5634779490        8.5723320809        8.2864237001
  C        10.1007566956        9.9295950457        8.6557060042
  N         9.2871314524       10.4917980963        9.8582277015
  C         9.7526049741       11.8511568640       10.3413296128
  O        11.3331925489        9.0515440350       11.1315150733
  O        12.0563517714        6.3901769797        9.9395110304
  C         9.6947593077        6.0982923857        8.5867088092
  O        10.0130663657        5.1475686502        9.4914997166
  O         8.5835824944        8.5018192425        7.5018604130
  O        13.8322779762        8.3227694885       11.2971988661
  O        14.6522245633        8.2853203715        6.4135464146
  O        16.1662707101        8.7963746006       10.6780740941
  O        18.6074692288        9.2944839029       10.1658323434
  N         8.6366298035        5.8619758741        7.8007222525
  C         7.7478800944       10.5282195848        9.6822536921
  H        17.2311820947       10.1915226094        5.1626406874
  H        19.5805336884       10.1924448647        5.8740371404
  H         9.8844638515       10.5262387359        7.7328149025
  H        15.4803592651        7.7465016369        6.5977563282
  H        14.1109928015       11.1747904226        8.0690145823
  H        12.0307418834       10.4559720927        6.8631702242
  H        12.4100551244        8.8246320010        7.1639414273
  H        17.6879427576        9.0744449885       10.7010637079
  H        15.3597107105        8.5244734311       11.2073997667
  H         7.4655222340       11.4595586415       10.1791543552
  H         7.4519774965       10.3223354948        8.6827845088
  H         7.3274315809        9.7051632760       10.3348392150
  H        10.7873374258       11.8619022977       10.5714903763
  H         9.4184833355       12.5984263267        9.6177581274
  H         9.1303869950       12.0242211131       11.2246781832
  H         7.9460687387        5.0955309215        8.0624408822
  H         8.2664388889        6.6454731727        7.1730076737
  H        11.7569177327        8.3756823559       11.7380299716
  H        11.8809509454       10.8586234547        9.4322220297
  C        14.6256969439       10.4245310800        5.4066976975
  H        20.2113864182        9.5878689973        8.2311588046
  H        10.9055187640        5.4195054777        9.8640538205
  H        15.0925052768        9.7920750353        4.5672921573
  H        13.4556692022       10.4030911091        5.2317009285
  H        14.9526709060       11.5118503692        5.2768923010
  H         9.4346507166        9.8637525096       10.6320070568
      57
 i =      459, time =      229.500, E =      -287.9735990933
  C        17.4516559297       10.0020707524        6.2312732177
  C        16.4080593135        9.8620523314        7.1867747013
  C        16.7950418526        9.6775430795        8.5422276107
  C        18.1510741098        9.5796737429        8.9244309604
  C        19.1683848367        9.6857625306        7.9115856839
  C        18.8037157057        9.9967808949        6.6115499857
  C        15.7463514998        9.3006486303        9.4888800052
  C        14.3818172782        9.3629637447        9.2026489375
  C        13.9608894566       10.1000421825        7.9312026305
  C        14.9057727017        9.7204019761        6.7553316456
  C        13.4572135415        8.7823093980       10.1734592747
  C        11.9708054313        8.7831538022        9.8908708414
  C        11.6105510254        9.9015627999        8.9762172305
  C        12.4473924437        9.8464348574        7.6604531459
  C        11.5170879339        7.3961839957        9.4640429367
  C        10.3304577766        7.3391350480        8.6649130710
  C         9.5629239665        8.5707863082        8.2832921863
  C        10.1031560990        9.9304249021        8.6593155244
  N         9.2889489615       10.4904012552        9.8566715340
  C         9.7529107741       11.8487727958       10.3416792281
  O        11.3365711129        9.0493844344       11.1294132497
  O        12.0579343758        6.3896122053        9.9405216420
  C         9.6910546221        6.1002761061        8.5878838215
  O        10.0138667675        5.1467544514        9.4928469044
  O         8.5854110996        8.5003987362        7.5062471396
  O        13.8324498496        8.3242215384       11.2958658642
  O        14.6476854913        8.2860606774        6.4116125249
  O        16.1702273936        8.7955257402       10.6813816945
  O        18.6045794490        9.2959367961       10.1655310924
  N         8.6390797276        5.8614366106        7.7969320981
  C         7.7453694219       10.5280640256        9.6757519676
  H        17.2373242785       10.1924249573        5.1614173639
  H        19.5926775331       10.1941270393        5.8716382638
  H         9.8935750177       10.5352763138        7.7269961855
  H        15.4704072433        7.7495720771        6.5976801093
  H        14.1137094890       11.1858749588        8.0782171577
  H        12.0266382908       10.4588392088        6.8718423705
  H        12.4076116634        8.8259048304        7.1775277839
  H        17.6884459608        9.0738338517       10.6965446363
  H        15.3571994838        8.5260923549       11.2129502476
  H         7.4651281757       11.4640108493       10.1742424090
  H         7.4539278937       10.3263201630        8.6731060727
  H         7.3387008714        9.7014191050       10.3343966313
  H        10.7876685694       11.8529352139       10.5806097523
  H         9.4283039334       12.6070372979        9.6170645106
  H         9.1319206095       12.0346103960       11.2330544074
  H         7.9535170316        5.0879796353        8.0726792839
  H         8.2645578684        6.6453432760        7.1746253096
  H        11.7455868463        8.3734337193       11.7325677468
  H        11.8924244989       10.8610253825        9.4322639296
  C        14.6239011226       10.4242741313        5.4062907615
  H        20.2138879096        9.5904754008        8.2272634057
  H        10.9022632728        5.4270130872        9.8653950252
  H        15.0848892690        9.7932090015        4.5723678216
  H        13.4677869673       10.4044206329        5.2266180024
  H        14.9545760797       11.5147552783        5.2851386213
  H         9.4357791520        9.8560679484       10.6400853944
      57
 i =      460, time =      230.000, E =      -287.9780985800
  C        17.4528539005        9.9988741093        6.2324810525
  C        16.4088459511        9.8598119487        7.1850601881
  C        16.7952286845        9.6800210073        8.5441407507
  C        18.1521414546        9.5806831408        8.9230778493
  C        19.1682903986        9.6872644974        7.9102073101
  C        18.8008543320        9.9945993741        6.6107682756
  C        15.7476611702        9.3025845026        9.4898271315
  C        14.3780234147        9.3584834910        9.2008755014
  C        13.9586045743       10.1001362058        7.9296639022
  C        14.9046605339        9.7186716862        6.7542813477
  C        13.4583527403        8.7828132143       10.1711147385
  C        11.9744068562        8.7846311970        9.8887695575
  C        11.6094471748        9.9049539879        8.9740635850
  C        12.4482925684        9.8493921225        7.6594705097
  C        11.5170252046        7.3941361383        9.4624186542
  C        10.3298876849        7.3420020440        8.6687714110
  C         9.5625155033        8.5687373805        8.2801428677
  C        10.1055410258        9.9313715108        8.6628579221
  N         9.2906865506       10.4891060863        9.8549846725
  C         9.7528001059       11.8463872682       10.3420153936
  O        11.3398558314        9.0471363255       11.1275012094
  O        12.0596465966        6.3889770689        9.9416228874
  C         9.6873308160        6.1018004187        8.5891687430
  O        10.0143242973        5.1460099647        9.4940419382
  O         8.5871961312        8.4991029507        7.5106954969
  O        13.8325779102        8.3256758689       11.2945185649
  O        14.6433247263        8.2867758679        6.4097647251
  O        16.1742900429        8.7947553445       10.6845774307
  O        18.6012744348        9.2973332158       10.1653797557
  N         8.6412354682        5.8607965006        7.7931200638
  C         7.7429959921       10.5277256929        9.6697608911
  H        17.2432015504       10.1928953130        5.1619156405
  H        19.6039257456       10.1953336277        5.8696060873
  H         9.9028223026       10.5442628551        7.7240074989
  H        15.4581299147        7.7545175785        6.5972474886
  H        14.1163928847       11.1967754145        8.0877416594
  H        12.0224315494       10.4635260904        6.8804657336
  H        12.4048982966        8.8284971184        7.1926851252
  H        17.6943657143        9.0740888616       10.6902050448
  H        15.3526728278        8.5271558815       11.2192432262
  H         7.4635546735       11.4683510393       10.1675760847
  H         7.4553736069       10.3309691125        8.6609204656
  H         7.3507363265        9.6992465978       10.3321686150
  H        10.7902266973       11.8441483457       10.5901669641
  H         9.4391940904       12.6153505964        9.6159751526
  H         9.1345326007       12.0450810537       11.2416676488
  H         7.9644177232        5.0831433323        8.0815808452
  H         8.2645163248        6.6431393254        7.1791253475
  H        11.7338499067        8.3726131866       11.7273330593
  H        11.9038535957       10.8629817226        9.4327752619
  C        14.6218302816       10.4241323882        5.4056816652
  H        20.2156099442        9.5932260517        8.2231488935
  H        10.9009304870        5.4349378881        9.8672107257
  H        15.0759759457        9.7964583092        4.5798714157
  H        13.4845875082       10.4057806391        5.2218511292
  H        14.9557278972       11.5143201938        5.2944271247
  H         9.4384810540        9.8472331936       10.6487691463
      57
 i =      461, time =      230.500, E =      -287.9827008678
  C        17.4538028628        9.9957983584        6.2336036482
  C        16.4097126344        9.8575657643        7.1831254839
  C        16.7951513786        9.6823749369        8.5461866782
  C        18.1536124099        9.5816245589        8.9215227863
  C        19.1680894546        9.6888670213        7.9090075330
  C        18.7981385773        9.9923665457        6.6099731894
  C        15.7489900154        9.3045015195        9.4908048781
  C        14.3741976829        9.3539803492        9.1992108595
  C        13.9562873000       10.1003126360        7.9281583643
  C        14.9037337229        9.7167892978        6.7530982296
  C        13.4598357576        8.7834745046       10.1686058580
  C        11.9782009367        8.7861353280        9.8867113185
  C        11.6083782336        9.9085260282        8.9715935793
  C        12.4492949002        9.8519884365        7.6584449187
  C        11.5167955528        7.3922656834        9.4606999984
  C        10.3292470264        7.3453432443        8.6723783312
  C         9.5623049077        8.5662263219        8.2770517112
  C        10.1079021079        9.9324574465        8.6662827231
  N         9.2923472711       10.4878749208        9.8532322282
  C         9.7522980174       11.8440332820       10.3423704000
  O        11.3430226756        9.0448279819       11.1257437146
  O        12.0614864218        6.3882728131        9.9428112400
  C         9.6836400529        6.1028692997        8.5905654924
  O        10.0144208334        5.1453552111        9.4950930418
  O         8.5888994802        8.4979258894        7.5151787754
  O        13.8326704444        8.3271345991       11.2931567405
  O        14.6390905701        8.2874942228        6.4079947235
  O        16.1784271954        8.7940665337       10.6876645560
  O        18.5975845056        9.2986785463       10.1653616243
  N         8.6431117269        5.8600226458        7.7893112960
  C         7.7407696774       10.5272193252        9.6642488013
  H        17.2487528860       10.1928925693        5.1641513927
  H        19.6135978055       10.1959146101        5.8684277090
  H         9.9121936900       10.5528805216        7.7242421470
  H        15.4441639377        7.7608589253        6.5965984437
  H        14.1189278731       11.2066401625        8.0973894835
  H        12.0180628064       10.4701282307        6.8887147809
  H        12.4019178579        8.8321585350        7.2090706443
  H        17.7052988928        9.0751390998       10.6823200396
  H        15.3464992036        8.5277977307       11.2259450058
  H         7.4608738652       11.4723199668       10.1590763928
  H         7.4563948938       10.3362677452        8.6465899594
  H         7.3633067425        9.6986351542       10.3280843469
  H        10.7946298996       11.8355260053       10.6000495981
  H         9.4512363961       12.6230291824        9.6147174014
  H         9.1383788102       12.0554160041       11.2500184595
  H         7.9786628736        5.0810990158        8.0889608041
  H         8.2661245329        6.6390667427        7.1862541776
  H        11.7220657504        8.3726196465       11.7227924037
  H        11.9150577179       10.8643533473        9.4336667517
  C        14.6195364931       10.4241327132        5.4049212822
  H        20.2164833547        9.5961297668        8.2188101304
  H        10.9015154766        5.4432131953        9.8695125325
  H        15.0661353926        9.8015334726        4.5893308663
  H        13.5051019510       10.4071815270        5.2173743644
  H        14.9561415907       11.5105432685        5.3046612263
  H         9.4425725260        9.8379854227       10.6571473418
      57
 i =      462, time =      231.000, E =      -287.9862974298
  C        17.4544931460        9.9928294407        6.2346271305
  C        16.4106496013        9.8552998265        7.1809903878
  C        16.7948139240        9.6846176373        8.5483454889
  C        18.1554773841        9.5825066728        8.9197643204
  C        19.1677855921        9.6905741955        7.9079869089
  C        18.7956313059        9.9900833275        6.6091364056
  C        15.7503243164        9.3063880259        9.4918446296
  C        14.3703767229        9.3494489271        9.1976363539
  C        13.9539521526       10.1006260524        7.9267029125
  C        14.9029764904        9.7147582042        6.7517760467
  C        13.4616561081        8.7842886817       10.1659252639
  C        11.9821898762        8.7876604282        9.8846751886
  C        11.6073805294        9.9122938945        8.9688376798
  C        12.4503889069        9.8542618478        7.6574081354
  C        11.5164247843        7.3905871699        9.4588968963
  C        10.3285160505        7.3491228894        8.6757149928
  C         9.5623439912        8.5632896495        8.2740850532
  C        10.1102395433        9.9337013048        8.6695609678
  N         9.2939391283       10.4866691249        9.8514712390
  C         9.7514496692       11.8417335190       10.3427790487
  O        11.3460565463        9.0424843792       11.1240969310
  O        12.0634552861        6.3874990215        9.9440860331
  C         9.6800237920        6.1034926888        8.5920788250
  O        10.0141470262        5.1448108582        9.4960153159
  O         8.5904870123        8.4968568343        7.5196833506
  O        13.8327368259        8.3286041188       11.2917764553
  O        14.6349000231        8.2882563049        6.4062849480
  O        16.1826124612        8.7934600532       10.6906561399
  O        18.5935468025        9.2999861885       10.1654508261
  N         8.6447515348        5.8590830064        7.7855253821
  C         7.7386933588       10.5265602122        9.6591394143
  H        17.2539123171       10.1923972469        5.1680265983
  H        19.6211640431       10.1957488640        5.8684701451
  H         9.9216699733       10.5609241587        7.7279424580
  H        15.4293316008        7.7679759297        6.5959302244
  H        14.1212157762       11.2147646256        8.1069976792
  H        12.0135096518       10.4786772540        6.8963772917
  H        12.3986548976        8.8365468820        7.2263352457
  H        17.7206326593        9.0768559765       10.6732887895
  H        15.3390733258        8.5281696112       11.2326918561
  H         7.4571478633       11.4757258273       10.1486811022
  H         7.4571341298       10.3422417975        8.6306318718
  H         7.3761684779        9.6994559706       10.3221539407
  H        10.8003315181       11.8270282127       10.6101249284
  H         9.4645222865       12.6297917133        9.6134856001
  H         9.1435706267       12.0654413763       11.2576956911
  H         7.9959813791        5.0816862954        8.0947303895
  H         8.2690882095        6.6334999458        7.1956222528
  H        11.7105722254        8.3727939456       11.7194417450
  H        11.9258963301       10.8650305386        9.4348549654
  C        14.6170809275       10.4242972285        5.4040780210
  H        20.2164987666        9.5991990614        8.2142459334
  H        10.9038910257        5.4517679246        9.8722526943
  H        15.0558040563        9.8080369138        4.6001472247
  H        13.5280831461       10.4086365123        5.2130969801
  H        14.9558913119       11.5035925803        5.3157603330
  H         9.4478902628        9.8289900942       10.6643966741
      57
 i =      463, time =      231.500, E =      -287.9877849176
  C        17.4549058299        9.9900185924        6.2355248210
  C        16.4116240337        9.8530513993        7.1787269927
  C        16.7942339094        9.6867113408        8.5505452629
  C        18.1576752508        9.5833186076        8.9178418991
  C        19.1673870675        9.6923515594        7.9071656889
  C        18.7934361599        9.9877998595        6.6082593858
  C        15.7516218552        9.3081879526        9.4929569222
  C        14.3666837368        9.3449885869        9.1961663060
  C        13.9516665746       10.1011099382        7.9253461592
  C        14.9023877349        9.7126289335        6.7503391457
  C        13.4637623316        8.7852314020       10.1631285462
  C        11.9862832268        8.7891664136        9.8826869984
  C        11.6065127563        9.9161823306        8.9658919726
  C        12.4515342964        9.8562165154        7.6564086698
  C        11.5159488786        7.3891511328        9.4570612896
  C        10.3276935020        7.3532114767        8.6786914039
  C         9.5626803958        8.5600359792        8.2713720231
  C        10.1125029623        9.9350850612        8.6726016994
  N         9.2954336214       10.4854840260        9.8497910984
  C         9.7503379646       11.8395574261       10.3432659945
  O        11.3488759183        9.0401842441       11.1225544088
  O        12.0655067771        6.3866738196        9.9454162634
  C         9.6766039251        6.1036719517        8.5936777515
  O        10.0135101438        5.1444110858        9.4968061942
  O         8.5918893338        8.4959078090        7.5240938580
  O        13.8327856686        8.3300572308       11.2904055585
  O        14.6307489422        8.2890923703        6.4046528616
  O        16.1867199395        8.7929501796       10.6934967483
  O        18.5893147348        9.3012458155       10.1656065963
  N         8.6461843485        5.8579718509        7.7818720493
  C         7.7368175346       10.5257825244        9.6544476275
  H        17.2584795491       10.1914264722        5.1732269726
  H        19.6260787256       10.1947564293        5.8699622915
  H         9.9309827683       10.5680995564        7.7350895689
  H        15.4149653910        7.7749625311        6.5955035660
  H        14.1231219300       11.2204180717        8.1161996970
  H        12.0089139636       10.4889002113        6.9031736310
  H        12.3951607900        8.8411291115        7.2436931723
  H        17.7390600677        9.0789842786       10.6639082046
  H        15.3309686618        8.5284147411       11.2389555915
  H         7.4525254574       11.4783665165       10.1366239761
  H         7.4577564852       10.3487845328        8.6140690944
  H         7.3887394187        9.7014361116       10.3146290468
  H        10.8065441361       11.8188108714       10.6199952723
  H         9.4788006801       12.6352555029        9.6124611653
  H         9.1500278941       12.0747772225       11.2641988429
  H         8.0154891518        5.0844753950        8.0987652941
  H         8.2729309375        6.6271320589        7.2064659624
  H        11.6999438109        8.3724860030       11.7178243561
  H        11.9359958585       10.8649294846        9.4362371614
  C        14.6145992216       10.4246376096        5.4032587055
  H        20.2157103344        9.6023704681        8.2095777029
  H        10.9077652982        5.4603087670        9.8752629282
  H        15.0457418206        9.8153011504        4.6113268829
  H        13.5514051494       10.4101242186        5.2089639203
  H        14.9551197267       11.4939977431        5.3273761749
  H         9.4541561018        9.8210178997       10.6696670768
      57
 i =      464, time =      232.000, E =      -287.9866590613
  C        17.4550474059        9.9873182924        6.2363122839
  C        16.4126334319        9.8507822346        7.1763368720
  C        16.7934191277        9.6886910622        8.5527850453
  C        18.1602040122        9.5840779285        8.9157358765
  C        19.1668886019        9.6942230957        7.9065293949
  C        18.7915595085        9.9854870410        6.6073260982
  C        15.7528865465        9.3099065163        9.4941886469
  C        14.3631154257        9.3405497105        9.1947618045
  C        13.9494198700       10.1017955297        7.9240873997
  C        14.9019414630        9.7103830333        6.7487664421
  C        13.4661648053        8.7863062769       10.1601819646
  C        11.9905237941        8.7906641715        9.8807064090
  C        11.6058007092        9.9202387926        8.9627591303
  C        12.4527234098        9.8579424562        7.6554523149
  C        11.5153905515        7.3879534550        9.4551847163
  C        10.3267553879        7.3576045223        8.6813278302
  C         9.5633620200        8.5564747724        8.2689410129
  C        10.1147217965        9.9366259463        8.6754327542
  N         9.2968532621       10.4842838746        9.8482125427
  C         9.7490247247       11.8374924519       10.3438676050
  O        11.3515027334        9.0379235312       11.1210616728
  O        12.0676583503        6.3857896129        9.9468130937
  C         9.6733824631        6.1034266571        8.5953810130
  O        10.0125101734        5.1441746130        9.4974947341
  O         8.5930897575        8.4950557998        7.5284461387
  O        13.8328280695        8.3315154667       11.2890271513
  O        14.6264895806        8.2900605746        6.4030578597
  O        16.1907619609        8.7925324068       10.6962273942
  O        18.5849308301        9.3024977420       10.1657766568
  N         8.6475126987        5.8566560896        7.7783377072
  C         7.7351280695       10.5249008957        9.6500071853
  H        17.2624048401       10.1899975787        5.1794734002
  H        19.6281783078       10.1928798129        5.8730131670
  H         9.9401475225       10.5744660096        7.7456645985
  H        15.4019536876        7.7811124391        6.5955805821
  H        14.1246030269       11.2232818437        8.1249671325
  H        12.0043271087       10.5007250565        6.9091762360
  H        12.3913681110        8.8454669724        7.2609192679
  H        17.7594338568        9.0812248477       10.6548882350
  H        15.3224692488        8.5286704591       11.2444547847
  H         7.4470155629       11.4802138509       10.1228240235
  H         7.4584651974       10.3559848917        8.5974350883
  H         7.4008304287        9.7042316968       10.3056395255
  H        10.8126544204       11.8107527234       10.6295825054
  H         9.4942385243       12.6393092499        9.6117363427
  H         9.1577861850       12.0833983146       11.2693674562
  H         8.0367131710        5.0888356669        8.1012127502
  H         8.2771945325        6.6206235786        7.2182336947
  H        11.6903125400        8.3711561019       11.7182840179
  H        11.9453533402       10.8640268676        9.4377674771
  C        14.6121596527       10.4251648907        5.4025566369
  H        20.2142200255        9.6056790240        8.2047900221
  H        10.9128776316        5.4688100280        9.8784311245
  H        15.0364249508        9.8228012908        4.6221423845
  H        13.5734327239       10.4116712481        5.2047182662
  H        14.9540140588       11.4822120185        5.3395318609
  H         9.4612946103        9.8144184657       10.6725037873
      57
 i =      465, time =      232.500, E =      -287.9830600191
  C        17.4549218893        9.9847458698        6.2369928074
  C        16.4136502802        9.8485077944        7.1738778941
  C        16.7923966341        9.6905424158        8.5550098809
  C        18.1630005868        9.5847826672        8.9134770493
  C        19.1662936932        9.6961703937        7.9060784208
  C        18.7900399803        9.9831673469        6.6063523798
  C        15.7540937942        9.3115066628        9.4955587287
  C        14.3597549610        9.3361901426        9.1934166135
  C        13.9472544927       10.1026864349        7.9229550028
  C        14.9016234231        9.7080539635        6.7470723904
  C        13.4688192120        8.7874922817       10.1571220742
  C        11.9948548237        8.7921292021        9.8787415453
  C        11.6052878978        9.9244122512        8.9595135651
  C        12.4539171136        9.8594942553        7.6545595834
  C        11.5147849293        7.3870206113        9.4533029939
  C        10.3257011043        7.3621945157        8.6835805089
  C         9.5644206142        8.5526974009        8.2668762143
  C        10.1168740868        9.9382990776        8.6780233478
  N         9.2981844596       10.4830704597        9.8467842401
  C         9.7476042499       11.8355693744       10.3446031517
  O        11.3538999493        9.0357426465       11.1196109076
  O        12.0698753860        6.3848596914        9.9482545945
  C         9.6704385666        6.1027777284        8.5971678193
  O        10.0111693285        5.1441282696        9.4980927527
  O         8.5940428743        8.4942991659        7.5326742626
  O        13.8328743212        8.3329657122       11.2876560154
  O        14.6220836766        8.2911929316        6.4014982537
  O        16.1946554741        8.7922138764       10.6988208827
  O        18.5805662853        9.3037611628       10.1658880196
  N         8.6488229533        5.8551394478        7.7749922261
  C         7.7336577488       10.5239531766        9.6457533504
  H        17.2655241138       10.1881735437        5.1862640815
  H        19.6273655633       10.1901296611        5.8775490765
  H         9.9489316165       10.5800133672        7.7592920825
  H        15.3914058622        7.7856274505        6.5964131594
  H        14.1255950681       11.2230929247        8.1330817896
  H        11.9999646048       10.5137310363        6.9143929244
  H        12.3872897708        8.8490010788        7.2773772532
  H        17.7797376032        9.0831078987       10.6473899094
  H        15.3140045105        8.5290437842       11.2488126701
  H         7.4407368641       11.4812488908       10.1075464895
  H         7.4594441660       10.3637487902        8.5816347102
  H         7.4119363704        9.7073487241       10.2955872538
  H        10.8179434683       11.8029291600       10.6385792456
  H         9.5106212235       12.6417867042        9.6113730188
  H         9.1666467297       12.0910950360       11.2729982272
  H         8.0585243656        5.0938165415        8.1022413352
  H         8.2812631061        6.6149084736        7.2300391988
  H        11.6819554953        8.3684721157       11.7210075245
  H        11.9537515451       10.8623574639        9.4393842240
  C        14.6098958349       10.4258691948        5.4020909215
  H        20.2122026423        9.6090789349        8.1999941310
  H        10.9188411950        5.4770368555        9.8815527651
  H        15.0285816165        9.8298033448        4.6315669544
  H        13.5918392569       10.4132680071        5.2001550842
  H        14.9528383763       11.4691108292        5.3519706140
  H         9.4690855740        9.8095848265       10.6725249293
      57
 i =      466, time =      233.000, E =      -287.9781361342
  C        17.4545396537        9.9822788361        6.2375870966
  C        16.4146603025        9.8462107516        7.1713742474
  C        16.7911837822        9.6922787408        8.5571971035
  C        18.1660330860        9.5854407432        8.9110699008
  C        19.1655979781        9.6982029707        7.9058010406
  C        18.7888716399        9.9808266193        6.6053507931
  C        15.7552394016        9.3129771722        9.4971010210
  C        14.3566342957        9.3319045767        9.1921029806
  C        13.9451791805       10.1037821639        7.9219565332
  C        14.9014122906        9.7056421729        6.7452488784
  C        13.4717143704        8.7887831905       10.1539445523
  C        11.9992804791        8.7935587913        9.8767731482
  C        11.6050054435        9.9287061239        8.9561834296
  C        12.4550907343        9.8609542645        7.6537286963
  C        11.5141587526        7.3863605990        9.4514242983
  C        10.3245205160        7.3669353175        8.6854467337
  C         9.5658911029        8.5487448114        8.2652197461
  C        10.1189724872        9.9400941685        8.6803952184
  N         9.2994328822       10.4818374986        9.8455207054
  C         9.7461514715       11.8337814428       10.3454948339
  O        11.3560759339        9.0336359789       11.1181864790
  O        12.0721521248        6.3838852486        9.9497386075
  C         9.6678018940        6.1017431859        8.5990396927
  O        10.0094962347        5.1442948329        9.4986227499
  O         8.5947241212        8.4936240592        7.5367790726
  O        13.8329357275        8.3344159254       11.2862876030
  O        14.6174551424        8.2925227527        6.3999526954
  O        16.1983796322        8.7919960749       10.7012881706
  O        18.5763488518        9.3050815881       10.1658559198
  N         8.6502313178        5.8534186962        7.7718476818
  C         7.7324187699       10.5229671853        9.6415560120
  H        17.2677242048       10.1860101033        5.1931249357
  H        19.6237330197       10.1865260326        5.8834094108
  H         9.9572099061       10.5849202966        7.7755953538
  H        15.3839447989        7.7879914667        6.5981907796
  H        14.1260781022       11.2197928520        8.1404816991
  H        11.9960164047       10.5275977214        6.9189843132
  H        12.3828819505        8.8512746246        7.2927024776
  H        17.7979269308        9.0840923859       10.6426235544
  H        15.3058158472        8.5296149741       11.2517971547
  H         7.4337192973       11.4815390055       10.0908940707
  H         7.4608709483       10.3720582208        8.5672517978
  H         7.4217211965        9.7102632889       10.2848026793
  H        10.8218718767       11.7952988898       10.6468364574
  H         9.5279329500       12.6426445451        9.6113690827
  H         9.1764560545       12.0978171245       11.2750658298
  H         8.0799718942        5.0983328266        8.1021473087
  H         8.2845718311        6.6108555236        7.2411809191
  H        11.6748923635        8.3643302632       11.7259612151
  H        11.9611315377       10.8599933662        9.4410694777
  C        14.6078966815       10.4267332804        5.4019662432
  H        20.2098477343        9.6125694673        8.1952430848
  H        10.9253566319        5.4848824148        9.8844689034
  H        15.0227669923        9.8357198694        4.6387854858
  H        13.6047241827       10.4149288497        5.1949968791
  H        14.9518889836       11.4555496080        5.3646191746
  H         9.4774235464        9.8066773255       10.6695692157
      57
 i =      467, time =      233.500, E =      -287.9736156823
  C        17.4539160800        9.9799110117        6.2381148934
  C        16.4156411562        9.8438889128        7.1688668195
  C        16.7898066120        9.6939004912        8.5593097701
  C        18.1692453798        9.5860541539        8.9085397334
  C        19.1648020367        9.7003180844        7.9056849645
  C        18.7880399247        9.9784628292        6.6043505195
  C        15.7563136441        9.3142983360        9.4988352337
  C        14.3538072836        9.3277171700        9.1908009554
  C        13.9432151608       10.1050616250        7.9211035426
  C        14.9012885342        9.7031632815        6.7432999697
  C        13.4748191949        8.7901636903       10.1506676843
  C        12.0037757370        8.7949408682        9.8747964023
  C        11.6049847428        9.9330919023        8.9528169963
  C        12.4562102769        9.8623906057        7.6529559273
  C        11.5135421629        7.3859857134        9.4495685683
  C        10.3232152629        7.3717484357        8.6869145700
  C         9.5677919116        8.5446841443        8.2640173431
  C        10.1210179897        9.9419814422        8.6825649520
  N         9.3005942001       10.4805957246        9.8444342978
  C         9.7447471937       11.8321264764       10.3465527129
  O        11.3580310670        9.0315977734       11.1167969914
  O        12.0744659951        6.3828745181        9.9512519794
  C         9.6655165691        6.1003474150        8.6009852321
  O        10.0075096761        5.1446951346        9.4991029625
  O         8.5951083157        8.4930218849        7.5407379101
  O        13.8330237021        8.3358646145       11.2849258645
  O        14.6125909380        8.2940561343        6.3984162942
  O        16.2018931063        8.7918825694       10.7036231458
  O        18.5724366218        9.3064999262       10.1655911147
  N         8.6518455691        5.8515157585        7.7689258172
  C         7.7314355665       10.5219775081        9.6373182087
  H        17.2688752691       10.1835826336        5.1995097557
  H        19.6175490400       10.1821464333        5.8902694922
  H         9.9647788764       10.5894298519        7.7939486319
  H        15.3798032825        7.7879609174        6.6009873895
  H        14.1260520711       11.2134977312        8.1470868954
  H        11.9927227468       10.5418709646        6.9231159122
  H        12.3781323051        8.8519106336        7.3064715686
  H        17.8117909939        9.0835939662       10.6418559038
  H        15.2981349189        8.5304301274       11.2532231455
  H         7.4260275812       11.4811982569       10.0731065795
  H         7.4628909908       10.3808117485        8.5548529992
  H         7.4297907036        9.7124004470       10.2737119115
  H        10.8239925309       11.7878689902       10.6541794320
  H         9.5460283541       12.6418923282        9.6116710609
  H         9.1869354218       12.1035039554       11.2756294939
  H         8.0999146928        5.1011484107        8.1012882848
  H         8.2865837509        6.6092793976        7.2509869632
  H        11.6690801678        8.3589105621       11.7328455747
  H        11.9674072598       10.8570688044        9.4428172234
  C        14.6062344060       10.4277160724        5.4022701998
  H        20.2073814281        9.6161258581        8.1906286678
  H        10.9321158712        5.4921976898        9.8870121985
  H        15.0194750480        9.8400442979        4.6430897373
  H        13.6105294157       10.4166612045        5.1890463590
  H        14.9515027532       11.4425796415        5.3773343313
  H         9.4861609904        9.8057470188       10.6636600424
      57
 i =      468, time =      234.000, E =      -287.9711646101
  C        17.4530647469        9.9776176345        6.2385999316
  C        16.4165768136        9.8415220599        7.1663767451
  C        16.7882814603        9.6954201467        8.5613283310
  C        18.1726013971        9.5866281343        8.9058989359
  C        19.1639027835        9.7025301955        7.9057135048
  C        18.7875054495        9.9760522638        6.6033828335
  C        15.7573180099        9.3154632769        9.5007886286
  C        14.3513053976        9.3236198615        9.1894792785
  C        13.9413661532       10.1064988705        7.9203969821
  C        14.9012318043        9.7006130005        6.7412155536
  C        13.4781248863        8.7916277603       10.1472871889
  C        12.0083502878        8.7962747943        9.8727925146
  C        11.6052536268        9.9375715996        8.9494342159
  C        12.4572504381        9.8638718242        7.6522249147
  C        11.5129602310        7.3859026990        9.4477408916
  C        10.3217822104        7.3765915017        8.6879874061
  C         9.5701455408        8.5405522182        8.2632954539
  C        10.1230297337        9.9439379964        8.6845774205
  N         9.3016717200       10.4793549033        9.8435177858
  C         9.7434553103       11.8305811409       10.3477870624
  O        11.3597871259        9.0295934736       11.1154528621
  O        12.0768108381        6.3818290656        9.9527937309
  C         9.6636043036        6.0986043385        8.6030065770
  O        10.0052125087        5.1453508151        9.4995554926
  O         8.5951791200        8.4924799375        7.5445641226
  O        13.8331507679        8.3373218846       11.2835630425
  O        14.6074759022        8.2957888527        6.3968799109
  O        16.2051871264        8.7918758928       10.7058379518
  O        18.5689291371        9.3080633638       10.1650167681
  N         8.6537729565        5.8494526873        7.7662099333
  C         7.7307265988       10.5210079811        9.6329211097
  H        17.2688682242       10.1809461850        5.2049389580
  H        19.6092030857       10.1770723973        5.8977271099
  H         9.9714783112       10.5939188776        7.8137264567
  H        15.3786637254        7.7856364929        6.6047665032
  H        14.1255455214       11.2044510509        8.1529088360
  H        11.9902996364       10.5561910136        6.9269950129
  H        12.3730020267        8.8506926729        7.3184396391
  H        17.8196668609        9.0811270490       10.6460654709
  H        15.2910704544        8.5315109942       11.2529930957
  H         7.4176604294       11.4803800031       10.0543165436
  H         7.4656359018       10.3899450668        8.5447628522
  H         7.4358469245        9.7132241345       10.2626419126
  H        10.8240199314       11.7805827843       10.6605325067
  H         9.5648860016       12.6395995299        9.6121777400
  H         9.1978266146       12.1081814758       11.2748577608
  H         8.1174443959        5.1010755370        8.1000226332
  H         8.2869051437        6.6107519503        7.2590666384
  H        11.6643398545        8.3525775433       11.7412005609
  H        11.9725714169       10.8537433329        9.4446582821
  C        14.6049170069       10.4287640860        5.4030577032
  H        20.2050165967        9.6197512763        8.1862090067
  H        10.9389071377        5.4989083129        9.8890549374
  H        15.0189966537        9.8425128601        4.6440743440
  H        13.6085228930       10.4184919378        5.1821767138
  H        14.9520215147       11.4311903444        5.3900895321
  H         9.4952285249        9.8067013447       10.6549519716
      57
 i =      469, time =      234.500, E =      -287.9713125439
  C        17.4520188918        9.9754237682        6.2390513619
  C        16.4174300940        9.8391407076        7.1639778239
  C        16.7866570288        9.6968166897        8.5631917058
  C        18.1759889041        9.5871541147        8.9032227052
  C        19.1629204660        9.7048071598        7.9058662943
  C        18.7872233948        9.9736197885        6.6025086739
  C        15.7582351031        9.3164433565        9.5029390040
  C        14.3492137192        9.3196925377        9.1881344614
  C        13.9396730976       10.1080224445        7.9198487981
  C        14.9012237240        9.6980408787        6.7390314179
  C        13.4815504695        8.7931369521       10.1438734465
  C        12.0129160297        8.7975320646        9.8707867707
  C        11.6058305968        9.9420485515        8.9461248204
  C        12.4581647972        9.8654182048        7.6515298758
  C        11.5124497053        7.3861179479        9.4459847402
  C        10.3202544936        7.3813179055        8.6886510442
  C         9.5729130434        8.5364751704        8.2630847568
  C        10.1249857081        9.9458922217        8.6864428692
  N         9.3026437511       10.4781598507        9.8427726167
  C         9.7423594634       11.8291479765       10.3491736366
  O        11.3613317150        9.0276228770       11.1142016615
  O        12.0791290861        6.3807739359        9.9543286341
  C         9.6621204704        6.0965661332        8.6050608171
  O        10.0026566144        5.1462659683        9.4999921837
  O         8.5949251743        8.4919980498        7.5481942188
  O        13.8333271797        8.3387669649       11.2822194805
  O        14.6022344416        8.2976603973        6.3953747052
  O        16.2081872590        8.7919784383       10.7078973340
  O        18.5659424584        9.3097705455       10.1641039535
  N         8.6560519406        5.8473049348        7.7637270553
  C         7.7303252723       10.5200958676        9.6283575190
  H        17.2676145981       10.1782003429        5.2088846294
  H        19.5994205815       10.1715283501        5.9051007902
  H         9.9769959371       10.5987507420        7.8337737771
  H        15.3797810332        7.7814738916        6.6092877722
  H        14.1246281427       11.1932630640        8.1578770923
  H        11.9889986087       10.5699055203        6.9307304470
  H        12.3675785365        8.8476258077        7.3281902072
  H        17.8206477019        9.0765183151       10.6555364366
  H        15.2848221268        8.5328265368       11.2510904114
  H         7.4087920318       11.4792811866       10.0350816543
  H         7.4691482603       10.3991710377        8.5373605073
  H         7.4395162985        9.7122668082       10.2520939246
  H        10.8218213310       11.7735312190       10.6657306965
  H         9.5840669126       12.6359423959        9.6127337401
  H         9.2085867703       12.1118173321       11.2730309351
  H         8.1314963997        5.0971532998        8.0986553680
  H         8.2853261061        6.6154633863        7.2651344965
  H        11.6605443074        8.3459781306       11.7502460587
  H        11.9765345040       10.8502869423        9.4466049750
  C        14.6039219114       10.4297856788        5.4043219268
  H        20.2030034186        9.6233732572        8.1821340651
  H        10.9454273078        5.5048172446        9.8904527778
  H        15.0214129060        9.8430718748        4.6416469524
  H        13.5989599230       10.4204155435        5.1745718582
  H        14.9537461669       11.4225503665        5.4026058810
  H         9.5043778025        9.8092912834       10.6439609137
      57
 i =      470, time =      235.000, E =      -287.9732083241
  C        17.4508030555        9.9733253838        6.2394766704
  C        16.4181762277        9.8367453557        7.1617091100
  C        16.7849624431        9.6980891371        8.5648692145
  C        18.1793358192        9.5876301359        8.9005579677
  C        19.1618703167        9.7071450405        7.9061194493
  C        18.7871252795        9.9711573472        6.6017817943
  C        15.7590644389        9.3172306864        9.5052787131
  C        14.3475790740        9.3159601871        9.1867463872
  C        13.9381484675       10.1095643248        7.9194554056
  C        14.9012458272        9.6954631133        6.7367590487
  C        13.4850551793        8.7946702586       10.1404558340
  C        12.0174442230        8.7987031335        9.8687799510
  C        11.6067297479        9.9464821273        8.9429307584
  C        12.4589244658        9.8670481851        7.6508521645
  C        11.5120375122        7.3866307974        9.4443181440
  C        10.3186541594        7.3858450338        8.6889139471
  C         9.5760684053        8.5325255682        8.2633893205
  C        10.1268916534        9.9477939507        8.6882030996
  N         9.3035013709       10.4770468135        9.8421759607
  C         9.7415138461       11.8278025044       10.3506942848
  O        11.3626783886        9.0256567687       11.1130754787
  O        12.0813931165        6.3797220074        9.9558417018
  C         9.6610838889        6.0942658900        8.6071282785
  O         9.9998665663        5.1474463756        9.5004308422
  O         8.5943467299        8.4915694224        7.5516217990
  O        13.8335644017        8.3401982400       11.2808966625
  O        14.5969459655        8.2996186338        6.3939172562
  O        16.2108695391        8.7921908270       10.7097979637
  O        18.5634674433        9.3116164227       10.1628692345
  N         8.6587020082        5.8451211572        7.7614573719
  C         7.7302495318       10.5192536536        9.6235897937
  H        17.2650719299       10.1753898881        5.2110283377
  H        19.5889633213       10.1657050579        5.9117149700
  H         9.9811243348       10.6043888417        7.8531357609
  H        15.3820821648        7.7761218177        6.6142647881
  H        14.1233991450       11.1806189817        8.1620517210
  H        11.9889921680       10.5825998994        6.9344462418
  H        12.3619077662        8.8429301196        7.3355768135
  H        17.8151761844        9.0699492704       10.6697474178
  H        15.2794356840        8.5343306594       11.2475873312
  H         7.3994956990       11.4780977921       10.0157297299
  H         7.4734651777       10.4082973198        8.5326870312
  H         7.4406105159        9.7092483655       10.2423061767
  H        10.8174506378       11.7666985022       10.6697563410
  H         9.6033634514       12.6311315077        9.6131571940
  H         9.2187804771       12.1144915310       11.2705092943
  H         8.1416276644        5.0888995288        8.0973067722
  H         8.2818861522        6.6231821424        7.2693299511
  H        11.6574863250        8.3397313267       11.7592508454
  H        11.9793150952       10.8469554411        9.4487087472
  C        14.6031572099       10.4306982436        5.4060143849
  H        20.2015224140        9.6269696330        8.1784839873
  H        10.9515152849        5.5098441316        9.8911248802
  H        15.0265340503        9.8419929548        4.6361143700
  H        13.5830401904       10.4224538218        5.1665022765
  H        14.9568894708       11.4174466266        5.4147925062
  H         9.5134982383        9.8131281763       10.6312859400
      57
 i =      471, time =      235.500, E =      -287.9750217632
  C        17.4494365551        9.9713129413        6.2398735663
  C        16.4187933348        9.8343284425        7.1595988296
  C        16.7832192564        9.6992403607        8.5663400422
  C        18.1825811497        9.5880551026        8.8979459384
  C        19.1607706739        9.7095482726        7.9064481646
  C        18.7871330943        9.9686473816        6.6012551432
  C        15.7598117352        9.3178244793        9.5077994751
  C        14.3464389074        9.3124334653        9.1852908714
  C        13.9367958472       10.1110495306        7.9192067222
  C        14.9012810634        9.6928860323        6.7344033753
  C        13.4886101666        8.7962114331       10.1370534506
  C        12.0219229186        8.7997840398        9.8667669497
  C        11.6079628261        9.9508472398        8.9398785719
  C        12.4595076391        9.8687654378        7.6501698449
  C        11.5117469906        7.3874387251        9.4427517166
  C        10.3170036355        7.3901083369        8.6887923779
  C         9.5795835043        8.5287610596        8.2642003644
  C        10.1287601602        9.9496007397        8.6899040634
  N         9.3042364442       10.4760545732        9.8416932050
  C         9.7409561410       11.8265112985       10.3523286942
  O        11.3638448763        9.0236612178       11.1120998281
  O        12.0835834024        6.3786835470        9.9573226304
  C         9.6604988735        6.0917298215        8.6091946970
  O         9.9968582811        5.1488965148        9.5008900511
  O         8.5934501020        8.4911866420        7.5548583055
  O        13.8338744661        8.3416194716       11.2795897923
  O        14.5916783735        8.3016138593        6.3925217089
  O        16.2132247867        8.7925135588       10.7115452745
  O        18.5614225886        9.3135812690       10.1613703386
  N         8.6617072541        5.8429296116        7.7593701538
  C         7.7305115174       10.5184762883        9.6185926063
  H        17.2612320796       10.1725201363        5.2112272041
  H        19.5786298731       10.1597855737        5.9168753301
  H         9.9836954556       10.6113044163        7.8709524713
  H        15.3844076152        7.7702885736        6.6193906526
  H        14.1219838037       11.1673090277        8.1655543790
  H        11.9904018245       10.5939766894        6.9382296839
  H        12.3560385630        8.8370025997        7.3405690405
  H        17.8046679777        9.0619164788       10.6875003071
  H        15.2748895666        8.5359598328       11.2426135160
  H         7.3898185509       11.4770074237        9.9965102204
  H         7.4786047921       10.4171487303        8.5305753041
  H         7.4390494539        9.7040906174       10.2333292113
  H        10.8111117880       11.7600322953       10.6726643583
  H         9.6226386724       12.6253975041        9.6132497502
  H         9.2279970901       12.1163304910       11.2676962555
  H         8.1478703166        5.0763791949        8.0958698592
  H         8.2768290100        6.6333305900        7.2720656613
  H        11.6549703061        8.3343975343       11.7675490337
  H        11.9809691762       10.8440042800        9.4510381335
  C        14.6025031817       10.4314325687        5.4080540936
  H        20.2006941883        9.6305359960        8.1753108733
  H        10.9570786849        5.5139490355        9.8910248372
  H        15.0339814523        9.8397735529        4.6280660068
  H        13.5625347060       10.4246362067        5.1583329768
  H        14.9615432403       11.4163070490        5.4266181014
  H         9.5225393260        9.8177138430       10.6176349879
      57
 i =      472, time =      236.000, E =      -287.9752476411
  C        17.4479424372        9.9693886485        6.2402252847
  C        16.4192570141        9.8318939755        7.1576822140
  C        16.7814549536        9.7002667592        8.5675803486
  C        18.1856494150        9.5884254589        8.8954418268
  C        19.1596519620        9.7120102526        7.9068257701
  C        18.7871672195        9.9660847264        6.6009806961
  C        15.7604822060        9.3182247205        9.5104735152
  C        14.3458332304        9.3091385847        9.1837516962
  C        13.9356224816       10.1123867668        7.9190896235
  C        14.9013136303        9.6903274013        6.7319812736
  C        13.4921705498        8.7977368840       10.1337023580
  C        12.0263202348        8.8007672044        9.8647530894
  C        11.6095314630        9.9550996575        8.9370053313
  C        12.4598946236        9.8705481866        7.6494653453
  C        11.5116008505        7.3885324779        9.4413021536
  C        10.3153387058        7.3940253117        8.6883067689
  C         9.5834020722        8.5252560843        8.2654946990
  C        10.1305938851        9.9512683708        8.6915740982
  N         9.3048347434       10.4752314390        9.8412850598
  C         9.7407122626       11.8252453852       10.3540434245
  O        11.3648409877        9.0216174190       11.1112988982
  O        12.0856706349        6.3776747838        9.9587566242
  C         9.6603644604        6.0889955164        8.6112335927
  O         9.9936614795        5.1506098974        9.5013863054
  O         8.5922522117        8.4908451693        7.5579052352
  O        13.8342676765        8.3430280150       11.2782989703
  O        14.5865206832        8.3035895278        6.3912089323
  O        16.2152368156        8.7929451927       10.7131373550
  O        18.5597041153        9.3156237621       10.1596981500
  N         8.6649999603        5.8407488501        7.7574480806
  C         7.7311165011       10.5177478463        9.6133934274
  H        17.2561477215       10.1695768639        5.2095165743
  H        19.5692607313       10.1539732741        5.9198827740
  H         9.9845659334       10.6198576886        7.8863961762
  H        15.3856588808        7.7646765285        6.6243427782
  H        14.1205382309       11.1542937895        8.1685286033
  H        11.9932894199       10.6037670668        6.9420939512
  H        12.3500665390        8.8304099429        7.3431805189
  H        17.7910731423        9.0531492118       10.7071041719
  H        15.2711458178        8.5376249944       11.2363776993
  H         7.3798633854       11.4761592690        9.9777437658
  H         7.4845312872       10.4254989787        8.5306871606
  H         7.4348622389        9.6969627420       10.2250935743
  H        10.8031895824       11.7534983835       10.6745515259
  H         9.6416762369       12.6190144920        9.6128098248
  H         9.2357920050       12.1174763005       11.2650236409
  H         8.1506277569        5.0602668774        8.0940336754
  H         8.2705816956        6.6450348682        7.2739040671
  H        11.6528569470        8.3304657825       11.7745316786
  H        11.9815636819       10.8416986359        9.4536531903
  C        14.6018452863       10.4319391328        5.4103284310
  H        20.2005789290        9.6340571151        8.1726647549
  H        10.9620365104        5.5170906115        9.8901339824
  H        15.0432037826        9.8370646701        4.6183240849
  H        13.5395677913       10.4269782474        5.1505215015
  H        14.9676210129       11.4191578903        5.4380020966
  H         9.5314388636        9.8224334086       10.6038934994
      57
 i =      473, time =      236.500, E =      -287.9733532352
  C        17.4463522712        9.9675697259        6.2405011980
  C        16.4195420805        9.8294638495        7.1560027235
  C        16.7797073565        9.7011575798        8.5685639840
  C        18.1884476895        9.5887355384        8.8931174339
  C        19.1585592437        9.7145061482        7.9072234448
  C        18.7871551321        9.9634858706        6.6009987485
  C        15.7610796094        9.3184337760        9.5132455691
  C        14.3457971035        9.3061215851        9.1821264256
  C        13.9346402694       10.1134729696        7.9190873971
  C        14.9013288979        9.6878227792        6.7295283440
  C        13.4956674948        8.7992126643       10.1304622702
  C        12.0305750633        8.8016406371        9.8627588543
  C        11.6114184551        9.9591687764        8.9343633375
  C        12.4600707683        9.8723482616        7.6487294667
  C        11.5116191412        7.3898889667        9.4399940405
  C        10.3137119644        7.3974919144        8.6874888696
  C         9.5874271518        8.5221057691        8.2672246410
  C        10.1323801943        9.9527552964        8.6932129376
  N         9.3052770230       10.4746311583        9.8409115863
  C         9.7407907694       11.8239860524       10.3557888895
  O        11.3656678816        9.0195300026       11.1106924700
  O        12.0876124179        6.3767196687        9.9601182265
  C         9.6606670047        6.0861221362        8.6132015896
  O         9.9903308929        5.1525605603        9.5019318183
  O         8.5907873899        8.4905434180        7.5607487983
  O        13.8347501780        8.3444114855       11.2770322700
  O        14.5815865760        8.3054822210        6.3900063021
  O        16.2168824840        8.7934796807       10.7145629741
  O        18.5582161231        9.3176843920       10.1579620083
  N         8.6684609423        5.8385926554        7.7556922340
  C         7.7320557043       10.5170452579        9.6080863965
  H        17.2499630130       10.1665367819        5.2061364999
  H        19.5616433115       10.1484801446        5.9201449130
  H         9.9836578138       10.6301748093        7.8987679509
  H        15.3849283190        7.7599134915        6.6288081495
  H        14.1192422434       11.1426658831        8.1711260508
  H        11.9976249121       10.6117386101        6.9459649694
  H        12.3441442369        8.8238510348        7.3434806294
  H        17.7764615834        9.0444795607       10.7266453826
  H        15.2681523847        8.5392112835       11.2291920101
  H         7.3698215409       11.4756550413        9.9598568457
  H         7.4911311294       10.4330646435        8.5324924497
  H         7.4282325412        9.6883100101       10.2174363598
  H        10.7942774169       11.7470948062       10.6755652862
  H         9.6601386904       12.6123055099        9.6116603906
  H         9.2417161453       12.1180800081       11.2629112101
  H         8.1506120514        5.0418041780        8.0913636153
  H         8.2637192595        6.6572161341        7.2754636406
  H        11.6510737755        8.3282998207       11.7796959364
  H        11.9811840429       10.8402904935        9.4565848560
  C        14.6010960490       10.4321985704        5.4127002505
  H        20.2011614806        9.6374990927        8.1705908125
  H        10.9663116129        5.5192325620        9.8884742074
  H        15.0535001419        9.8345900554        4.6078782316
  H        13.5163950895       10.4294694640        5.1435668735
  H        14.9748192073       11.4255508213        5.4487837154
  H         9.5400990260        9.8265891534       10.5910949039
      57
 i =      474, time =      237.000, E =      -287.9698363149
  C        17.4446777547        9.9658534546        6.2406659684
  C        16.4196308368        9.8270336523        7.1545778640
  C        16.7779925722        9.7019128864        8.5692837243
  C        18.1909223002        9.5889845079        8.8910134386
  C        19.1575300265        9.7170377529        7.9076190929
  C        18.7870419477        9.9608441905        6.6013266721
  C        15.7616178551        9.3184614404        9.5160851184
  C        14.3463516565        9.3033895750        9.1803984426
  C        13.9338467576       10.1142252821        7.9191803444
  C        14.9013140322        9.6853790995        6.7270542271
  C        13.4990739414        8.8006227090       10.1273549390
  C        12.0346764762        8.8024052470        9.8607833527
  C        11.6136186804        9.9630358287        8.9319691929
  C        12.4600330137        9.8741292738        7.6479500772
  C        11.5118169979        7.3914930820        9.4388339180
  C        10.3121610167        7.4004530777        8.6863697055
  C         9.5915951535        8.5193622837        8.2693465304
  C        10.1341230393        9.9540570998        8.6948171118
  N         9.3055505537       10.4742935136        9.8405315453
  C         9.7411798724       11.8227053772       10.3575342598
  O        11.3663347331        9.0173907178       11.1102811337
  O        12.0893913656        6.3758315986        9.9613993311
  C         9.6613826464        6.0831388426        8.6150776220
  O         9.9868869404        5.1547367921        9.5025430617
  O         8.5890823284        8.4902768043        7.5634130579
  O        13.8353309492        8.3457730839       11.2757836230
  O        14.5769168183        8.3072604780        6.3889228089
  O        16.2181652167        8.7941150944       10.7158297522
  O        18.5568614487        9.3197306400       10.1562424451
  N         8.6719970689        5.8364359716        7.7540873257
  C         7.7333196707       10.5163304321        9.6027310427
  H        17.2428075409       10.1633212892        5.2014550485
  H        19.5562408096       10.1433971640        5.9173095173
  H         9.9809775862       10.6422529505        7.9078306723
  H        15.3815808628        7.7564053633        6.6325943610
  H        14.1182549934       11.1333180259        8.1735338867
  H        12.0033484850       10.6178681376        6.9497539374
  H        12.3383633474        8.8179608654        7.3416092915
  H        17.7624324599        9.0365561258       10.7446183317
  H        15.2658003459        8.5406173877       11.2213310347
  H         7.3597915404       11.4755234509        9.9430356558
  H         7.4983301958       10.4396634937        8.5353140182
  H         7.4193906124        9.6786577818       10.2099994288
  H        10.7849912685       11.7407363360       10.6759245873
  H         9.6779119949       12.6055005688        9.6096580820
  H         9.2454801009       12.1182999742       11.2616677245
  H         8.1487143848        5.0222640341        8.0873700946
  H         8.2567675116        6.6689612511        7.2773471381
  H        11.6495827729        8.3280551107       11.7827901765
  H        11.9799307557       10.8399615858        9.4598738670
  C        14.6001926162       10.4322298907        5.4150644970
  H        20.2023574271        9.6408726028        8.1690847605
  H        10.9698986049        5.5203881206        9.8860798489
  H        15.0642685951        9.8330062694        4.5975876485
  H        13.4947616292       10.4321147273        5.1378227191
  H        14.9827664611       11.4347183651        5.4589210334
  H         9.5485336596        9.8295625631       10.5800743516
      57
 i =      475, time =      237.500, E =      -287.9654617331
  C        17.4428855976        9.9641982481        6.2406812854
  C        16.4195069580        9.8245412550        7.1533905190
  C        16.7762840104        9.7025480050        8.5697499739
  C        18.1930794051        9.5891774833        8.8891191996
  C        19.1565815655        9.7196674445        7.9080037475
  C        18.7867920564        9.9580956274        6.6019689905
  C        15.7621245214        9.3183176506        9.5190268726
  C        14.3475339510        9.3008863351        9.1785114438
  C        13.9332240574       10.1145870552        7.9193532198
  C        14.9012566208        9.6829456063        6.7245097270
  C        13.5024461423        8.8019850630       10.1243282239
  C        12.0387108576        8.8030804339        9.8587793677
  C        11.6161804237        9.9667771719        8.9297832771
  C        12.4597813875        9.8758933188        7.6471011986
  C        11.5122138319        7.3933686755        9.4378009986
  C        10.3106899824        7.4029225149        8.6849535107
  C         9.5959382605        8.5170141635        8.2718647952
  C        10.1358628200        9.9552183145        8.6963982739
  N         9.3056482650       10.4742438722        9.8401042925
  C         9.7418653938       11.8213514106       10.3592930877
  O        11.3668608666        9.0151493168       11.1100478911
  O        12.0910319758        6.3750040139        9.9626217401
  C         9.6625019936        6.0800030106        8.6168826156
  O         9.9832668602        5.1571777251        9.5032510464
  O         8.5871235222        8.4900357187        7.5659865305
  O        13.8360330353        8.3471482807       11.2745170184
  O        14.5724271676        8.3089440446        6.3879387299
  O        16.2191167747        8.7948659362       10.7169738218
  O        18.5555358530        9.3217861491       10.1545630693
  N         8.6756029600        5.8341946320        7.7525855253
  C         7.7349281836       10.5155460599        9.5972737604
  H        17.2346573474       10.1597578743        5.1958108987
  H        19.5531316722       10.1386277050        5.9111771189
  H         9.9765187155       10.6561577976        7.9138151641
  H        15.3751337382        7.7543184121        6.6356635263
  H        14.1176933096       11.1268015500        8.1759694186
  H        12.0105028002       10.6223478327        6.9534073524
  H        12.3326773374        8.8132052350        7.3376529851
  H        17.7498575006        9.0297190840       10.7602168887
  H        15.2639209369        8.5417703919       11.2128928198
  H         7.3496508774       11.4757279702        9.9270405499
  H         7.5062176345       10.4452702902        8.5384452593
  H         7.4083916845        9.6683805460       10.2021926640
  H        10.7757970433       11.7341775979       10.6758892750
  H         9.6953101754       12.5986273023        9.6066503399
  H         9.2469435857       12.1182730693       11.2614658435
  H         8.1457764406        5.0024665382        8.0814876847
  H         8.2500596197        6.6797390076        7.2801235898
  H        11.6483736244        8.3297406682       11.7837870765
  H        11.9778615671       10.8408449254        9.4636173441
  C        14.5990788846       10.4320762802        5.4173866758
  H        20.2040640577        9.6442728360        8.1680979580
  H        10.9728844371        5.5205974878        9.8829379990
  H        15.0752119658        9.8328600227        4.5879803201
  H        13.4755971656       10.4349742864        5.1334489327
  H        14.9912024807       11.4459228759        5.4685971964
  H         9.5569439738        9.8308949968       10.5712909352
      57
 i =      476, time =      238.000, E =      -287.9613873502
  C        17.4410113381        9.9626336129        6.2405022826
  C        16.4191555044        9.8220277383        7.1524760556
  C        16.7746255274        9.7030472648        8.5699501748
  C        18.1948306343        9.5893111593        8.8875037968
  C        19.1557749200        9.7223494555        7.9083564141
  C        18.7864018780        9.9552952266        6.6028843839
  C        15.7626064000        9.3180149852        9.5219822807
  C        14.3493433776        9.2986651810        9.1764871501
  C        13.9327879840       10.1144959800        7.9195887922
  C        14.9011463324        9.6805743871        6.7219513634
  C        13.5057013653        8.8032607461       10.1214573451
  C        12.0425946004        8.8036566163        9.8567834088
  C        11.6190512382        9.9703146631        8.9278620909
  C        12.4593275548        9.8775671408        7.6461962456
  C        11.5128155412        7.3954651130        9.4369200022
  C        10.3093693605        7.4048008842        8.6832978972
  C         9.6003056085        8.5151564508        8.2746828421
  C        10.1375625899        9.9562501905        8.6978807768
  N         9.3055576035       10.4745026588        9.8396213694
  C         9.7427989075       11.8199356473       10.3610104310
  O        11.3672358635        9.0128569218       11.1099797510
  O        12.0924873736        6.3742672230        9.9637540715
  C         9.6639740981        6.0768001460        8.6185573891
  O         9.9795544202        5.1598240076        9.5040596315
  O         8.5849755882        8.4898219984        7.5684505233
  O        13.8368522707        8.3485151537       11.2732487475
  O        14.5682092822        8.3104897978        6.3870733848
  O        16.2197215729        8.7957183924       10.7179795921
  O        18.5542131245        9.3237950656       10.1530032858
  N         8.6791336405        5.8318746314        7.7512067064
  C         7.7368379593       10.5146682090        9.5918952428
  H        17.2258266658       10.1558078999        5.1898109045
  H        19.5522768073       10.1342077009        5.9020066314
  H         9.9704866747       10.6711900452        7.9168809032
  H        15.3655580555        7.7537667612        6.6379070178
  H        14.1176686308       11.1237792338        8.1784973066
  H        12.0188200981       10.6252269252        6.9566632692
  H        12.3272734325        8.8102104426        7.3318174827
  H        17.7398147720        9.0244963014       10.7722103836
  H        15.2624292034        8.5425420975       11.2043269631
  H         7.3397206050       11.4761669477        9.9122847778
  H         7.5145627667       10.4496138253        8.5409880984
  H         7.3957427473        9.6583031779       10.1937285896
  H        10.7675889744       11.7274374771       10.6757415391
  H         9.7119202618       12.5919503905        9.6026446007
  H         9.2459438730       12.1180975564       11.2623701166
  H         8.1426733414        4.9839583060        8.0734317901
  H         8.2441640953        6.6886821518        7.2841640210
  H        11.6475551210        8.3331784752       11.7827427201
  H        11.9750940804       10.8430059846        9.4677335273
  C        14.5977644581       10.4318006430        5.4195501488
  H        20.2060787082        9.6476568204        8.1676246845
  H        10.9752268596        5.5198787229        9.8791650970
  H        15.0856387125        9.8346384844        4.5798893411
  H        13.4603861618       10.4379852521        5.1307537054
  H        14.9994816408       11.4579027657        5.4775714836
  H         9.5651393837        9.8302014555       10.5654197121
      57
 i =      477, time =      238.500, E =      -287.9584389245
  C        17.4390510518        9.9611534744        6.2400878319
  C        16.4185622553        9.8194828854        7.1518400578
  C        16.7730242269        9.7034078862        8.5698855606
  C        18.1961395309        9.5893878870        8.8861889435
  C        19.1551500535        9.7250918898        7.9086693617
  C        18.7858863096        9.9524470643        6.6040179176
  C        15.7630817163        9.3175640587        9.5249233450
  C        14.3517954162        9.2967243782        9.1743121933
  C        13.9325448895       10.1139262964        7.9198782118
  C        14.9009726976        9.6782669889        6.7193837479
  C        13.5088315148        8.8044411794       10.1187516006
  C        12.0463294487        8.8041402989        9.8547908101
  C        11.6222278534        9.9736549892        8.9262147529
  C        12.4586854388        9.8791167262        7.6452367877
  C        11.5136329797        7.3977668866        9.4361922094
  C        10.3082393213        7.4060479992        8.6814349990
  C         9.6046340517        8.5138291675        8.2777497555
  C        10.1392178652        9.9572031745        8.6992085538
  N         9.3052745308       10.4750686382        9.8390857388
  C         9.7439362365       11.8184510884       10.3626751003
  O        11.3674570942        9.0105280502       11.1100479147
  O        12.0937470477        6.3736342614        9.9647909521
  C         9.6657643267        6.0735522521        8.6200801464
  O         9.9757586392        5.1626630396        9.5049860767
  O         8.5826650282        8.4896331555        7.5708425026
  O        13.8377973257        8.3498802310       11.2719686701
  O        14.5642426446        8.3119005598        6.3863197616
  O        16.2199857526        8.7966740326       10.7188556462
  O        18.5528574933        9.3257500473       10.1515930475
  N         8.6825344077        5.8294388967        7.7499395547
  C         7.7390335466       10.5136632689        9.5866606859
  H        17.2164760503       10.1513647054        5.1839502836
  H        19.5532822253       10.1300058965        5.8902147141
  H         9.9630639009       10.6867601281        7.9175170277
  H        15.3529693881        7.7546322508        6.6393651710
  H        14.1182216511       11.1244441838        8.1811578411
  H        12.0281347036       10.6267366204        6.9592951230
  H        12.3222064633        8.8093943898        7.3242355846
  H        17.7328182889        9.0211506791       10.7799771816
  H        15.2612026005        8.5428354693       11.1959062665
  H         7.3301286592       11.4766861485        9.8988041138
  H         7.5233020179       10.4525696438        8.5421189024
  H         7.3817573058        9.6490111352       10.1841894593
  H        10.7610415302       11.7204015545       10.6757756009
  H         9.7277085023       12.5855340122        9.5976587448
  H         9.2424709271       12.1178307286       11.2642784445
  H         8.1400979734        4.9676751209        8.0629194611
  H         8.2394301730        6.6953204300        7.2897705789
  H        11.6472682446        8.3380570115       11.7799202807
  H        11.9716982866       10.8464537265        9.4721780172
  C        14.5962549471       10.4314722163        5.4215051223
  H        20.2082102072        9.6510545767        8.1676280074
  H        10.9769526965        5.5182679282        9.8748289589
  H        15.0951645975        9.8386969984        4.5738011732
  H        13.4498858477       10.4411361715        5.1298759676
  H        15.0071391900       11.4696396785        5.4858088602
  H         9.5730423531        9.8273698328       10.5626578376
      57
 i =      478, time =      239.000, E =      -287.9572704371
  C        17.4370303526        9.9597736087        6.2394105687
  C        16.4177257330        9.8169373466        7.1514935420
  C        16.7715117327        9.7036207989        8.5695616035
  C        18.1969557934        9.5894106156        8.8852077497
  C        19.1547525890        9.7278586260        7.9089355768
  C        18.7852852527        9.9496045921        6.6052763085
  C        15.7635610999        9.3169826563        9.5277762539
  C        14.3548591709        9.2950904279        9.1720121243
  C        13.9325094826       10.1128924608        7.9202140006
  C        14.9007290664        9.6760617759        6.7168531762
  C        13.5117838876        8.8055015066       10.1162594555
  C        12.0498591501        8.8045321186        9.8528288577
  C        11.6256534624        9.9767584352        8.9248752310
  C        12.4578853555        9.8804887174        7.6442445805
  C        11.5146609631        7.4002189988        9.4356287022
  C        10.3073567403        7.4066122581        8.6794269268
  C         9.6087926586        8.5130867281        8.2809637637
  C        10.1407952268        9.9581206104        8.7002993293
  N         9.3048069436       10.4759102061        9.8385300270
  C         9.7452126132       11.8169230433       10.3642580083
  O        11.3675151546        9.0082230207       11.1102130003
  O        12.0947825913        6.3731278831        9.9657109414
  C         9.6678064500        6.0703337102        8.6214041062
  O         9.9719477271        5.1656345712        9.5060325400
  O         8.5802556223        8.4894703679        7.5731638761
  O        13.8388603028        8.3512280874       11.2706874168
  O        14.5605511200        8.3131679281        6.3856768968
  O        16.2199117016        8.7977193390       10.7195962253
  O        18.5514691498        9.3276184451       10.1503731897
  N         8.6857149425        5.8268952040        7.7487929992
  C         7.7414606527       10.5125224232        9.5817054887
  H        17.2069167684       10.1464062845        5.1787731635
  H        19.5555302540       10.1259112692        5.8766203003
  H         9.9545986296       10.7019350583        7.9163129403
  H        15.3379496344        7.7565947289        6.6401419674
  H        14.1193186087       11.1286157572        8.1838627307
  H        12.0381015634       10.6271537291        6.9610090925
  H        12.3175932319        8.8110589050        7.3151578140
  H        17.7292650584        9.0198937654       10.7830210068
  H        15.2601473828        8.5425606115       11.1880206375
  H         7.3211666125       11.4770837001        9.8868090668
  H         7.5322532831       10.4540029451        8.5411022932
  H         7.3669785462        9.6411595915       10.1733749734
  H        10.7568238730       11.7130806103       10.6762707140
  H         9.7424051581       12.5794843919        9.5918617636
  H         9.2366861458       12.1174915700       11.2669072987
  H         8.1386285296        4.9545648508        8.0499606887
  H         8.2361881545        6.6992516959        7.2970288536
  H        11.6477125598        8.3438399014       11.7757952050
  H        11.9677902760       10.8510690371        9.4767951037
  C        14.5945928457       10.4311666189        5.4231894700
  H        20.2102321081        9.6544429304        8.1680660075
  H        10.9780667058        5.5158382488        9.8700796057
  H        15.1033457572        9.8451962044        4.5701422666
  H        13.4447171737       10.4443603707        5.1308972254
  H        15.0136354588       11.4800385903        5.4931540358
  H         9.5803765870        9.8225976607       10.5629324395
      57
 i =      479, time =      239.500, E =      -287.9580473378
  C        17.4349409293        9.9584829634        6.2384461115
  C        16.4166377484        9.8143794504        7.1514324637
  C        16.7700920159        9.7036824242        8.5689851632
  C        18.1972582293        9.5893853187        8.8845614633
  C        19.1546109998        9.7306590888        7.9091589193
  C        18.7846380997        9.9467751745        6.6065736010
  C        15.7640624813        9.3162802318        9.5305188871
  C        14.3585380726        9.2937548718        9.1695804344
  C        13.9326966124       10.1114275926        7.9205990821
  C        14.9004069322        9.6739582072        6.7143635928
  C        13.5145638520        8.8064393768       10.1139796483
  C        12.0531912346        8.8048422946        9.8508918011
  C        11.6293221789        9.9796470974        8.9238485761
  C        12.4569515847        9.8816634467        7.6432288379
  C        11.5159051693        7.4028029393        9.4352266014
  C        10.3067566622        7.4064721953        8.6773052637
  C         9.6127273708        8.5129533103        8.2842736085
  C        10.1422878555        9.9590627612        8.7010955364
  N         9.3041647823       10.4769869094        9.8379955005
  C         9.7465878200       11.8153587021       10.3657669008
  O        11.3674014847        9.0059696717       11.1104297121
  O        12.0955888349        6.3727596722        9.9665107645
  C         9.6700613067        6.0671654355        8.6225084047
  O         9.9681250767        5.1687237347        9.5072157732
  O         8.5777718107        8.4893323228        7.5754567538
  O        13.8400477988        8.3525658853       11.2693950207
  O        14.5570747329        8.3143184679        6.3851253818
  O        16.2195055548        8.7988570678       10.7202089683
  O        18.5500368095        9.3294052306       10.1493508593
  N         8.6886610569        5.8242177026        7.7477551058
  C         7.7440987373       10.5112294151        9.5770547215
  H        17.1972938078       10.1408557128        5.1746428841
  H        19.5583180269       10.1217221808        5.8619653180
  H         9.9453392020       10.7160302483        7.9138902829
  H        15.3211131701        7.7591691789        6.6404516286
  H        14.1208749326       11.1357958456        8.1864887503
  H        12.0485170373       10.6268263367        6.9615495016
  H        12.3134444734        8.8153533144        7.3046967473
  H        17.7292660788        9.0207936432       10.7811903813
  H        15.2591644614        8.5416481953       11.1808889502
  H         7.3129690862       11.4771473522        9.8762506741
  H         7.5414163386       10.4538700455        8.5374218466
  H         7.3516994426        9.6351364636       10.1610112188
  H        10.7553105984       11.7053916514       10.6774659211
  H         9.7560161889       12.5737467892        9.5854018336
  H         9.2287920993       12.1170573817       11.2698861725
  H         8.1386355512        4.9450463920        8.0345028875
  H         8.2345896340        6.7003479175        7.3059989790
  H        11.6491274680        8.3499629564       11.7709260030
  H        11.9634223805       10.8567267439        9.4814679317
  C        14.5928038718       10.4309496356        5.4245919802
  H        20.2119728448        9.6578551003        8.1688968927
  H        10.9786054144        5.5126449995        9.8650040460
  H        15.1099952302        9.8542405476        4.5690795627
  H        13.4450483566       10.4476416966        5.1338189512
  H        15.0186314063       11.4883709152        5.4996058112
  H         9.5869358817        9.8162630838       10.5658544146
      57
 i =      480, time =      240.000, E =      -287.9607222270
  C        17.4327774901        9.9572712289        6.2371815135
  C        16.4152936057        9.8118024393        7.1516505973
  C        16.7687718598        9.7035874649        8.5681644130
  C        18.1970286794        9.5893195414        8.8842443178
  C        19.1547472064        9.7334975092        7.9093477334
  C        18.7839852699        9.9439710233        6.6078181445
  C        15.7646021890        9.3154653811        9.5331267561
  C        14.3628264619        9.2927114716        9.1670184667
  C        13.9331254215       10.1095860228        7.9210398440
  C        14.8999989071        9.6719599575        6.7119244946
  C        13.5171761822        8.8072526919       10.1119118980
  C        12.0563267736        8.8050812925        9.8489779899
  C        11.6332209438        9.9823409399        8.9231423347
  C        12.4559124773        9.8826277110        7.6422023392
  C        11.5173677774        7.4054947125        9.4349833160
  C        10.3064734348        7.4056119158        8.6751027487
  C         9.6163811628        8.5134488072        8.2876243291
  C        10.1436858227        9.9600839999        8.7015438063
  N         9.3033629980       10.4782448818        9.8375363069
  C         9.7480320051       11.8137718863       10.3672145461
  O        11.3671046173        9.0038036808       11.1106489454
  O        12.0961597281        6.3725421305        9.9671855593
  C         9.6724871268        6.0640741823        8.6233691939
  O         9.9642987350        5.1719095014        9.5085512869
  O         8.5752407448        8.4892190066        7.5777592597
  O        13.8413639646        8.3538979230       11.2680848450
  O        14.5537463063        8.3153863925        6.3846419831
  O        16.2187705494        8.8000888215       10.7206989513
  O        18.5485613209        9.3311170465       10.1485278539
  N         8.6913703043        5.8213919735        7.7468170619
  C         7.7469217951       10.5097781344        9.5727148238
  H        17.1877516375       10.1346642186        5.1718328194
  H        19.5609323980       10.1172463764        5.8470440141
  H         9.9355508521       10.7283767530        7.9108260914
  H        15.3033039695        7.7617085372        6.6405848865
  H        14.1227610173       11.1452447975        8.1888479758
  H        12.0591634205       10.6261180005        6.9606677704
  H        12.3097594322        8.8222954359        7.2929588309
  H        17.7328130683        9.0238518065       10.7745025025
  H        15.2581787697        8.5400454818       11.1747089828
  H         7.3056877067       11.4766627415        9.8670810356
  H         7.5508200749       10.4521608295        8.5308196049
  H         7.3362068774        9.6312251212       10.1469310680
  H        10.7566564239       11.6972971351       10.6795415195
  H         9.7685240106       12.5682363893        9.5784847726
  H         9.2190688286       12.1164786410       11.2727635104
  H         8.1403359865        4.9393261229        8.0166016541
  H         8.2346990125        6.6986137632        7.3166254716
  H        11.6517857430        8.3557955397       11.7659523853
  H        11.9586483823       10.8632469434        9.4860429455
  C        14.5909227705       10.4308811342        5.4257144385
  H        20.2132901425        9.6613167269        8.1700839570
  H        10.9785990415        5.5087510197        9.8597030790
  H        15.1150021721        9.8658188529        4.5706453829
  H        13.4508218639       10.4509584660        5.1385881063
  H        15.0218511346       11.4940724623        5.5051641174
  H         9.5924586336        9.8089048836       10.5708564656
      57
 i =      481, time =      240.500, E =      -287.9649071259
  C        17.4305508343        9.9561347248        6.2356257074
  C        16.4137015822        9.8092188656        7.1521360174
  C        16.7675674434        9.7033307417        8.5671152477
  C        18.1962578452        9.5892231404        8.8842427719
  C        19.1551723427        9.7363570098        7.9095133879
  C        18.7833662161        9.9412230679        6.6089121101
  C        15.7651915558        9.3145512313        9.5355597985
  C        14.3676807402        9.2919595183        9.1643507203
  C        13.9338134318       10.1074484814        7.9215408964
  C        14.8995017537        9.6700849524        6.7095640852
  C        13.5196120238        8.8079361446       10.1100664081
  C        12.0592445617        8.8052590243        9.8471003744
  C        11.6373059011        9.9848432394        8.9227672332
  C        12.4548058753        9.8833733815        7.6411853209
  C        11.5190378059        7.4082489866        9.4348963977
  C        10.3065387207        7.4040328519        8.6728673918
  C         9.6196778618        8.5145795820        8.2909377532
  C        10.1449700231        9.9612233742        8.7015982579
  N         9.3024251358       10.4796140375        9.8372150222
  C         9.7495211146       11.8121891924       10.3686098282
  O        11.3666149251        9.0017755465       11.1108208820
  O        12.0964869590        6.3724886568        9.9677262694
  C         9.6750233375        6.0611095321        8.6239575631
  O         9.9605034484        5.1751456291        9.5100442198
  O         8.5727064055        8.4891322496        7.5800939769
  O        13.8428024189        8.3552183361       11.2667610359
  O        14.5505121259        8.3164060723        6.3842026573
  O        16.2177137331        8.8014072626       10.7210665571
  O        18.5470644680        9.3327499575       10.1479032575
  N         8.6938385840        5.8184320725        7.7459778211
  C         7.7498823336       10.5081808905        9.5686921011
  H        17.1784812561       10.1278513554        5.1705192050
  H        19.5627036093       10.1123437041        5.8327189801
  H         9.9255614224       10.7383056797        7.9076404967
  H        15.2856436021        7.7634279235        6.6408949569
  H        14.1248075359       11.1560068360        8.1907032022
  H        12.0697638598       10.6253884636        6.9581630276
  H        12.3065421647        8.8317120778        7.2801169655
  H        17.7397224763        9.0289662726       10.7632230196
  H        15.2571460154        8.5377329174       11.1696798488
  H         7.2995171332       11.4754373405        9.8592967399
  H         7.5604689575       10.4489220318        8.5213881330
  H         7.3208629977        9.6296029159       10.1311668678
  H        10.7607410969       11.6888597473       10.6825899257
  H         9.7798275924       12.5628807033        9.5714016865
  H         9.2079203828       12.1156958357       11.2750336399
  H         8.1437746520        4.9374008439        7.9965246430
  H         8.2364791091        6.6942128086        7.3286731537
  H        11.6559446447        8.3606791770       11.7615522588
  H        11.9535586062       10.8703657949        9.4903140912
  C        14.5890048821       10.4310136013        5.4265677038
  H        20.2140776714        9.6648257803        8.1715886216
  H        10.9780764499        5.5042541745        9.8543218429
  H        15.1183189422        9.8797243445        4.5747082175
  H        13.4616712990       10.4542668246        5.1450536631
  H        15.0230799088       11.4967362193        5.5098086888
  H         9.5966347835        9.8011943437       10.5772353664
      57
 i =      482, time =      241.000, E =      -287.9700547661
  C        17.4282757653        9.9550680691        6.2338057981
  C        16.4118777213        9.8066448285        7.1528692138
  C        16.7664946922        9.7029087134        8.5658589476
  C        18.1949510395        9.5891082228        8.8845298038
  C        19.1558829512        9.7392169965        7.9096706131
  C        18.7828109858        9.9385618165        6.6097667567
  C        15.7658395052        9.3135516071        9.5377809770
  C        14.3730388338        9.2914937531        9.1616101751
  C        13.9347740323       10.1051054962        7.9221046035
  C        14.8989152128        9.6683512036        6.7073130984
  C        13.5218670130        8.8084878848       10.1084482045
  C        12.0619232308        8.8053869151        9.8452743105
  C        11.6415242609        9.9871580266        8.9227278137
  C        12.4536718623        9.8839082711        7.6401968418
  C        11.5208974338        7.4110154358        9.4349602841
  C        10.3069744426        7.4017585851        8.6706467981
  C         9.6225507198        8.5163324411        8.2941364701
  C        10.1461230732        9.9625070554        8.7012300467
  N         9.3013777017       10.4810204586        9.8370916300
  C         9.7510464586       11.8106373683       10.3699651431
  O        11.3659276542        8.9999295245       11.1109031661
  O        12.0965666848        6.3726099148        9.9681254221
  C         9.6776067121        6.0583217466        8.6242485575
  O         9.9567764682        5.1783804186        9.5116960331
  O         8.5702135621        8.4890746456        7.5824786052
  O        13.8443530912        8.3565194516       11.2654306965
  O        14.5473170064        8.3174138269        6.3837814315
  O        16.2163456634        8.8028024217       10.7213125924
  O        18.5455822051        9.3343042306       10.1474636032
  N         8.6960798258        5.8153652014        7.7452372310
  C         7.7529293597       10.5064601243        9.5649632033
  H        17.1696521906       10.1204741147        5.1707373566
  H        19.5630827120       10.1069152307        5.8197630268
  H         9.9156905415       10.7452849812        7.9047558764
  H        15.2692948692        7.7635173724        6.6417583046
  H        14.1268358423       11.1670596124        8.1918183214
  H        12.0800672880       10.6249562558        6.9539258110
  H        12.3037733912        8.8432561979        7.2663468734
  H        17.7495731848        9.0359108531       10.7479056974
  H        15.2560485727        8.5347253392       11.1659446663
  H         7.2946276728       11.4733243492        9.8528694974
  H         7.5703892081       10.4442641706        8.5095522917
  H         7.3060005855        9.6302849502       10.1138798425
  H        10.7671555705       11.6801986123       10.6866143613
  H         9.7898367553       12.5575990175        9.5644692288
  H         9.1958050780       12.1146515808       11.2762083910
  H         8.1488102364        4.9389663059        7.9746567912
  H         8.2397694529        6.6874914187        7.3417828004
  H        11.6618052982        8.3640701493       11.7583046697
  H        11.9482584939       10.8777862240        9.4940674024
  C        14.5871161664       10.4313884150        5.4271823256
  H        20.2142876941        9.6683728146        8.1733760478
  H        10.9770705052        5.4992695141        9.8490153847
  H        15.1200170321        9.8956009220        4.5809504727
  H        13.4768727529       10.4575236908        5.1529709427
  H        15.0222111025       11.4961885158        5.5135466019
  H         9.5991871425        9.7938156614       10.5842520280
      57
 i =      483, time =      241.500, E =      -287.9753548033
  C        17.4259373873        9.9540489533        6.2317386849
  C        16.4098176021        9.8040618810        7.1538352702
  C        16.7655535886        9.7023127024        8.5644024403
  C        18.1931070669        9.5889870766        8.8850716277
  C        19.1568723172        9.7420957475        7.9098382777
  C        18.7823301004        9.9359774857        6.6103189241
  C        15.7665623502        9.3124658924        9.5397886368
  C        14.3789021839        9.2912987626        9.1587968232
  C        13.9360300275       10.1026137131        7.9227376558
  C        14.8982332106        9.6667514236        6.7051714663
  C        13.5239734711        8.8089170506       10.1070341938
  C        12.0643800983        8.8054792552        9.8434907651
  C        11.6458779087        9.9893218704        8.9230222711
  C        12.4525340870        9.8842644905        7.6392381101
  C        11.5229505778        7.4137808055        9.4351676852
  C        10.3077997215        7.3987987636        8.6684556932
  C         9.6249852581        8.5187021776        8.2971912199
  C        10.1471466969        9.9639665023        8.7004211200
  N         9.3002320960       10.4824127400        9.8372170123
  C         9.7526354907       11.8091182249       10.3713136495
  O        11.3650347660        8.9982707966       11.1108682958
  O        12.0963997688        6.3729160417        9.9683828427
  C         9.6802098704        6.0557202117        8.6242260503
  O         9.9531066547        5.1816052589        9.5135286925
  O         8.5677702410        8.4890488298        7.5849598559
  O        13.8460259343        8.3578109777       11.2640842380
  O        14.5440674507        8.3184544071        6.3833481508
  O        16.2146593057        8.8042824437       10.7214416765
  O        18.5441461552        9.3358084864       10.1471741634
  N         8.6981579889        5.8121862722        7.7445856154
  C         7.7560568434       10.5046211733        9.5614265124
  H        17.1612781486       10.1125135009        5.1723890513
  H        19.5616751671       10.1008276376        5.8086302455
  H         9.9060918671       10.7490319844        7.9024407541
  H        15.2550437480        7.7612709939        6.6435283961
  H        14.1287069091       11.1775771197        8.1919982877
  H        12.0900163684       10.6250608843        6.9478947777
  H        12.3013729186        8.8566006305        7.2516134234
  H        17.7617965497        9.0444254419       10.7291831531
  H        15.2548787826        8.5310257770       11.1635371828
  H         7.2910887325       11.4702037811        9.8476618986
  H         7.5807611183       10.4382815482        8.4958229874
  H         7.2916957357        9.6331447593       10.0950881312
  H        10.7753594213       11.6713550934       10.6916014542
  H         9.7986174566       12.5522406712        9.5579050177
  H         9.1830213207       12.1132861394       11.2758737541
  H         8.1551948896        4.9434479642        7.9511588248
  H         8.2443441658        6.6788690701        7.3556812381
  H        11.6695611587        8.3656816686       11.7565423930
  H        11.9427917084       10.8853104018        9.4971498045
  C        14.5853066476       10.4320412597        5.4276167101
  H        20.2139357311        9.6719933402        8.1754445039
  H        10.9755986949        5.4938501496        9.8438661404
  H        15.1203079097        9.9131945450        4.5889729006
  H        13.4955653144       10.4607372789        5.1621219799
  H        15.0192270148       11.4924705990        5.5164654749
  H         9.5999275557        9.7872905687       10.5913109278
      57
 i =      484, time =      242.000, E =      -287.9797461861
  C        17.4235547654        9.9530681792        6.2294812452
  C        16.4075471826        9.8014889478        7.1550034026
  C        16.7647576726        9.7015408860        8.5627734641
  C        18.1907553602        9.5888751125        8.8858209839
  C        19.1581107478        9.7449707361        7.9100333949
  C        18.7819295962        9.9334939846        6.6105100056
  C        15.7673658829        9.3113072676        9.5415542960
  C        14.3851861291        9.2913618733        9.1559537261
  C        13.9375854365       10.1000563267        7.9234339774
  C        14.8974604934        9.6653011043        6.7031708146
  C        13.5259369208        8.8092282799       10.1058185194
  C        12.0665966156        8.8055494251        9.8417673109
  C        11.6503058612        9.9913379473        8.9236425308
  C        12.4514304144        9.8844835554        7.6383186045
  C        11.5251708499        7.4164923303        9.4355079379
  C        10.3090182989        7.3952131071        8.6663359831
  C         9.6269397779        8.5216420060        8.3000337418
  C        10.1480301238        9.9656021350        8.6991746524
  N         9.2990126939       10.4837257780        9.8376331835
  C         9.7543048437       11.8076506665       10.3726689415
  O        11.3639466025        8.9968128857       11.1107055882
  O        12.0959898694        6.3734129842        9.9684945929
  C         9.6827711352        6.0533494016        8.6238751952
  O         9.9495362239        5.1847655247        9.5155387584
  O         8.5654168447        8.4890590738        7.5875429431
  O        13.8478078273        8.3590836739       11.2627325494
  O        14.5407309409        8.3195438710        6.3828844469
  O        16.2126691884        8.8058343383       10.7214563424
  O        18.5428295621        9.3372783692       10.1469888928
  N         8.7001239286        5.8089439999        7.7440245064
  C         7.7592212692       10.5026993771        9.5580137582
  H        17.1534611338       10.1040780329        5.1752407200
  H        19.5582426456       10.0940666302        5.7997986964
  H         9.8970222904       10.7493268093        7.9008873270
  H        15.2435776987        7.7562294307        6.6464443138
  H        14.1302769370       11.1866837744        8.1910751803
  H        12.0994674054       10.6258543654        6.9401928695
  H        12.2992792557        8.8711345255        7.2360543942
  H        17.7753115554        9.0539959853       10.7082412917
  H        15.2536660918        8.5267095402       11.1624863188
  H         7.2889982047       11.4660527076        9.8436112383
  H         7.5916240472       10.4311768080        8.4810428571
  H         7.2781748812        9.6378999471       10.0751415880
  H        10.7845732803       11.6625254037       10.6974252673
  H         9.8061145128       12.5467455706        9.5520034607
  H         9.1700225572       12.1115756240       11.2736870813
  H         8.1624347411        4.9499529437        7.9265647755
  H         8.2498256073        6.6690253422        7.3698260407
  H        11.6791971657        8.3654532005       11.7563736498
  H        11.9372900053       10.8926494430        9.4993771110
  C        14.5836646771       10.4329904786        5.4279397930
  H        20.2130934822        9.6756687813        8.1777757840
  H        10.9736896645        5.4881243280        9.8390290338
  H        15.1194964437        9.9319191920        4.5981234666
  H        13.5163027079       10.4638778953        5.1720906312
  H        15.0142260304       11.4858584997        5.5186317336
  H         9.5986987167        9.7821457639       10.5978049825
      57
 i =      485, time =      242.500, E =      -287.9822038247
  C        17.4211274195        9.9521061846        6.2270833244
  C        16.4050769235        9.7989229043        7.1563476334
  C        16.7641108855        9.7005859962        8.5609886206
  C        18.1879178117        9.5887878279        8.8867292887
  C        19.1595670054        9.7478449517        7.9102733632
  C        18.7815997350        9.9311087265        6.6103028467
  C        15.7682616932        9.3100788159        9.5430697469
  C        14.3918514126        9.2916666242        9.1531023204
  C        13.9394513646       10.0974838760        7.9241881256
  C        14.8965978120        9.6640004244        6.7013239558
  C        13.5277851088        8.8094323545       10.1047787252
  C        12.0685767977        8.8056122092        9.8401068904
  C        11.6547838479        9.9932259203        8.9245777052
  C        12.4503862654        9.8846240016        7.6374329670
  C        11.5275476440        7.4191218788        9.4359705733
  C        10.3106342786        7.3910481552        8.6643068782
  C         9.6284053706        8.5251132763        8.3026277531
  C        10.1487750429        9.9674155212        8.6974996340
  N         9.2977306421       10.4849146426        9.8383725865
  C         9.7560911975       11.8062348732       10.3740540103
  O        11.3626741933        8.9955370695       11.1104222514
  O        12.0953415087        6.3741079952        9.9684602349
  C         9.6852540467        6.0512267775        8.6231857310
  O         9.9460757336        5.1878357405        9.5177374051
  O         8.5631692044        8.4891104738        7.5902538581
  O        13.8497004652        8.3603391762       11.2613759918
  O        14.5372685408        8.3206859682        6.3823774259
  O        16.2103759687        8.8074571857       10.7213614346
  O        18.5417177003        9.3387526501       10.1468394693
  N         8.7020624666        5.8056682345        7.7435510837
  C         7.7624152037       10.5007176660        9.5546154143
  H        17.1461949163       10.0952212595        5.1789615755
  H        19.5526874565       10.0866012620        5.7934899788
  H         9.8886139742       10.7461265588        7.9001532990
  H        15.2350136162        7.7482644134        6.6506083916
  H        14.1314489566       11.1937385832        8.1889289341
  H        12.1084213880       10.6273921492        6.9310076115
  H        12.2973953993        8.8862882598        7.2196538417
  H        17.7887142777        9.0640212010       10.6864357274
  H        15.2524445922        8.5218426090       11.1627541873
  H         7.2883856390       11.4608882889        9.8406048769
  H         7.6030965204       10.4231261085        8.4659943325
  H         7.2654741438        9.6441716070       10.0542943074
  H        10.7940321551       11.6538462041       10.7039745591
  H         9.8123643311       12.5410316903        9.5469671518
  H         9.1571091634       12.1095092842       11.2694003200
  H         8.1699415235        4.9573687330        7.9012227578
  H         8.2557936603        6.6587039777        7.3837362060
  H        11.6906351444        8.3636154461       11.7576122929
  H        11.9318492058       10.8996103949        9.5006208984
  C        14.5822744749       10.4342483201        5.4282407197
  H        20.2118792004        9.6794096051        8.1803801461
  H        10.9713519674        5.4821719526        9.8346091251
  H        15.1179914533        9.9512651083        4.6076817010
  H        13.5374676914       10.4669527849        5.1824674800
  H        15.0073726282       11.4768072025        5.5201666400
  H         9.5954095190        9.7787359452       10.6032994884
      57
 i =      486, time =      243.000, E =      -287.9822213635
  C        17.4186545840        9.9511422259        6.2246024809
  C        16.4024178663        9.7963605123        7.1578397480
  C        16.7636157681        9.6994394441        8.5590649102
  C        18.1846217339        9.5887415652        8.8877450774
  C        19.1612024659        9.7507226281        7.9105732288
  C        18.7813200460        9.9288151446        6.6096762960
  C        15.7692617155        9.3087829172        9.5443274563
  C        14.3988571347        9.2921959352        9.1502658271
  C        13.9416366321       10.0949338665        7.9249900818
  C        14.8956471823        9.6628482750        6.6996435679
  C        13.5295487559        8.8095417634       10.1038890862
  C        12.0703252158        8.8056827831        9.8385134019
  C        11.6592880091        9.9950020169        8.9258128318
  C        12.4494244655        9.8847538697        7.6365691251
  C        11.5300695214        7.4216427071        9.4365442947
  C        10.3126476510        7.3863585923        8.6623826247
  C         9.6293827954        8.5290688515        8.3049434300
  C        10.1493865889        9.9693977242        8.6954150323
  N         9.2963931894       10.4859429003        9.8394579671
  C         9.7580335639       11.8048654435       10.3754884116
  O        11.3612356579        8.9944098630       11.1100404555
  O        12.0944602475        6.3750080560        9.9682798193
  C         9.6876265808        6.0493647331        8.6221506680
  O         9.9427350347        5.1907932806        9.5201361010
  O         8.5610395182        8.4892092000        7.5931185986
  O        13.8517071422        8.3615789824       11.2600156080
  O        14.5336656424        8.3218607111        6.3818248037
  O        16.2077799994        8.8091497668       10.7211627540
  O        18.5409199594        9.3402795995       10.1466403818
  N         8.7040696588        5.8023947838        7.7431642377
  C         7.7656422048       10.4987006712        9.5511185267
  H        17.1394412788       10.0860023726        5.1831333066
  H        19.5450523771       10.0784300674        5.7897702636
  H         9.8809546290       10.7395163317        7.9001853995
  H        15.2290032736        7.7376314687        6.6559528833
  H        14.1321584223       11.1982547709        8.1854829941
  H        12.1169290489       10.6296419741        6.9206271277
  H        12.2956164627        8.9014684417        7.2023750497
  H        17.8001841745        9.0737584786       10.6653934320
  H        15.2512537250        8.5165067334       11.1642699721
  H         7.2892470358       11.4547922238        9.8385342941
  H         7.6152806006       10.4143171749        8.4514359256
  H         7.2535627225        9.6514849709       10.0328482768
  H        10.8029877894       11.6454575701       10.7111331906
  H         9.8174144053       12.5350470621        9.5429554677
  H         9.1445237179       12.1071032063       11.2628628024
  H         8.1770219776        4.9643944242        7.8754564849
  H         8.2617770910        6.6487467503        7.3969010718
  H        11.7036830091        8.3606288017       11.7598382188
  H        11.9265751081       10.9060415092        9.5007850814
  C        14.5812287639       10.4358148500        5.4286207072
  H        20.2104486975        9.6832254887        8.1832788259
  H        10.9685828110        5.4760669778        9.8307052717
  H        15.1162801030        9.9706762992        4.6168225642
  H        13.5571835859       10.4699765857        5.1927922724
  H        14.9989143164       11.4659744445        5.5212201367
  H         9.5900174184        9.7772995650       10.6074776460
      57
 i =      487, time =      243.500, E =      -287.9803530654
  C        17.4161633352        9.9501659735        6.2221301809
  C        16.3996127029        9.7938277436        7.1594317113
  C        16.7632778955        9.6981054717        8.5570423537
  C        18.1809392753        9.5887534124        8.8888040698
  C        19.1629534423        9.7535763205        7.9109405940
  C        18.7810629930        9.9266288292        6.6086351451
  C        15.7703669130        9.3074367932        9.5453065456
  C        14.4060797178        9.2929254526        9.1475008293
  C        13.9441211165       10.0924596868        7.9258158342
  C        14.8946232070        9.6618549664        6.6981605842
  C        13.5312407482        8.8095694985       10.1031310506
  C        12.0718279803        8.8057756815        9.8370094179
  C        11.6637432263        9.9966585571        8.9273130418
  C        12.4485763316        9.8849435827        7.6357185234
  C        11.5326948134        7.4240013470        9.4372100441
  C        10.3150301235        7.3812617809        8.6605953795
  C         9.6298723856        8.5334067312        8.3069308885
  C        10.1498670717        9.9715061564        8.6929758778
  N         9.2950193489       10.4867717639        9.8408882058
  C         9.7601463320       11.8035469701       10.3769704169
  O        11.3596718506        8.9934005343       11.1095967197
  O        12.0933639552        6.3761085671        9.9679566681
  C         9.6898337561        6.0477905244        8.6207806640
  O         9.9395612650        5.1935857506        9.5227174753
  O         8.5590603864        8.4893611332        7.5961275078
  O        13.8538093410        8.3627902507       11.2586687209
  O        14.5299726514        8.3230138898        6.3812403111
  O        16.2049129712        8.8108907285       10.7208702752
  O        18.5405666210        9.3418944827       10.1463005908
  N         8.7062208912        5.7991987877        7.7428684199
  C         7.7688798912       10.4966966079        9.5474536305
  H        17.1332106720       10.0765882287        5.1872278532
  H        19.5356150765       10.0696756548        5.7885772583
  H         9.8741681884       10.7298019522        7.9008145108
  H        15.2248788612        7.7250557203        6.6621937237
  H        14.1323681209       11.1998653131        8.1807497677
  H        12.1249810739       10.6324742406        6.9095447423
  H        12.2938565698        8.9159312038        7.1843793185
  H        17.8075339913        9.0822884394       10.6470894432
  H        15.2501463624        8.5108601306       11.1669123723
  H         7.2915274232       11.4479832914        9.8373174321
  H         7.6281121329       10.4050476056        8.4382109132
  H         7.2424822365        9.6592051349       10.0113799945
  H        10.8106620956       11.6375876198       10.7187103591
  H         9.8212713356       12.5288439209        9.5401189939
  H         9.1325873139       12.1044315733       11.2541095485
  H         8.1828770997        4.9695855188        7.8498355497
  H         8.2672269321        6.6401415458        7.4086720586
  H        11.7179081176        8.3571393129       11.7624523620
  H        11.9216423987       10.9117698821        9.4998151792
  C        14.5806294415       10.4376561177        5.4291806228
  H        20.2089996894        9.6870818060        8.1864670331
  H        10.9654005559        5.4699462511        9.8274509479
  H        15.1149126824        9.9893602417        4.6245648685
  H        13.5732407936       10.4729311009        5.2024726861
  H        14.9892836530       11.4543511679        5.5219618418
  H         9.5825958919        9.7779664039       10.6100994061
      57
 i =      488, time =      244.000, E =      -287.9782972978
  C        17.4136880770        9.9491707998        6.2197667404
  C        16.3967167527        9.7913581930        7.1610666738
  C        16.7630982486        9.6965958641        8.5549700373
  C        18.1769670182        9.5888390332        8.8898387144
  C        19.1647449432        9.7563710627        7.9113756581
  C        18.7807922736        9.9245669109        6.6072145629
  C        15.7715730770        9.3060635200        9.5459875147
  C        14.4133676617        9.2938240728        9.1448715032
  C        13.9468672703       10.0901078015        7.9266341009
  C        14.8935466161        9.6610291784        6.6969059449
  C        13.5328708898        8.8095311830       10.1024841323
  C        12.0730722000        8.8059049004        9.8356214310
  C        11.6680616094        9.9981806000        8.9290283447
  C        12.4478713597        9.8852578816        7.6348696019
  C        11.5353708795        7.4261418842        9.4379441659
  C        10.3177345009        7.3759053793        8.6589762527
  C         9.6298909767        8.5379970200        8.3085461038
  C        10.1502241172        9.9736785607        8.6902631859
  N         9.2936300768       10.4873734449        9.8426394228
  C         9.7624283896       11.8022824773       10.3784870907
  O        11.3580345351        8.9924757837       11.1091336839
  O        12.0920798618        6.3773964218        9.9674989302
  C         9.6918219868        6.0465242164        8.6191036091
  O         9.9366070373        5.1961602003        9.5254506996
  O         8.5572642768        8.4895712141        7.5992564632
  O        13.8559813119        8.3639565444       11.2573573448
  O        14.5262687402        8.3240752371        6.3806467700
  O        16.2018228830        8.8126514357       10.7204987844
  O        18.5407662061        9.3436198533       10.1457463010
  N         8.7085699029        5.7961587069        7.7426672032
  C         7.7721044902       10.4947581177        9.5435765671
  H        17.1275060820       10.0671747306        5.1906898123
  H        19.5248570502       10.0605263757        5.7896360104
  H         9.8683288156       10.7175172364        7.9017454251
  H        15.2217325075        7.7115609852        6.6689095383
  H        14.1320846871       11.1984270370        8.1748282268
  H        12.1325705164       10.6356951145        6.8983548470
  H        12.2920446115        8.9289833624        7.1659188351
  H        17.8088222353        9.0887834710       10.6332931632
  H        15.2491662737        8.5050938095       11.1705081582
  H         7.2950996514       11.4407744253        9.8368675315
  H         7.6414427966       10.3956533726        8.4270480039
  H         7.2322482079        9.6666320046        9.9905330207
  H        10.8163956618       11.6304623018       10.7265030743
  H         9.8239665687       12.5225362516        9.5385353705
  H         9.1215759172       12.1016121203       11.2433536595
  H         8.1868144762        4.9716615570        7.8249261247
  H         8.2716398766        6.6338042382        7.4184554708
  H        11.7327620827        8.3538654061       11.7647885503
  H        11.9172400217       10.9166747754        9.4977271922
  C        14.5805515034       10.4397097647        5.4300070153
  H        20.2077403302        9.6909307241        8.1899274136
  H        10.9618313296        5.4639579267        9.8249657004
  H        15.1144170378       10.0065204141        4.6299686096
  H        13.5836261483       10.4757814526        5.2109487830
  H        14.9790374202       11.4431563483        5.5225906360
  H         9.5733318445        9.7806968696       10.6110761782
      57
 i =      489, time =      244.500, E =      -287.9777761659
  C        17.4111923293        9.9481237692        6.2175418481
  C        16.3937062057        9.7889163350        7.1627316426
  C        16.7630680679        9.6948822546        8.5528401607
  C        18.1726983308        9.5890145672        8.8908148702
  C        19.1665507269        9.7591510836        7.9118846075
  C        18.7804561624        9.9225851935        6.6054331581
  C        15.7729084453        9.3046492603        9.5463708735
  C        14.4207716181        9.2948836058        9.1423672099
  C        13.9499073684       10.0878446329        7.9274328510
  C        14.8924099197        9.6603528048        6.6958721778
  C        13.5344946193        8.8094427948       10.1019078086
  C        12.0740831060        8.8060873368        9.8343369993
  C        11.6722774333        9.9995923152        8.9309493771
  C        12.4473156462        9.8857577914        7.6339823534
  C        11.5381179746        7.4280729058        9.4387418051
  C        10.3207820871        7.3702952592        8.6575044568
  C         9.6294691503        8.5428299923        8.3098017172
  C        10.1504807367        9.9759020875        8.6872960652
  N         9.2922047920       10.4877494590        9.8447210677
  C         9.7649328507       11.8010353472       10.3800615527
  O        11.3563315978        8.9915778378       11.1086791991
  O        12.0906030458        6.3788911522        9.9669044698
  C         9.6936020780        6.0455406677        8.6171100210
  O         9.9338380659        5.1985431411        9.5283777225
  O         8.5556277740        8.4898500747        7.6025633999
  O        13.8582582790        8.3650939327       11.2560672485
  O        14.5225366794        8.3250014075        6.3800534884
  O        16.1984759986        8.8144512319       10.7200556872
  O        18.5415769843        9.3455068237       10.1449273866
  N         8.7112058986        5.7932535201        7.7425549863
  C         7.7753881540       10.4928790117        9.5393531832
  H        17.1221626132       10.0576849591        5.1931011894
  H        19.5131077377       10.0509430600        5.7925117819
  H         9.8632815270       10.7030102325        7.9025970450
  H        15.2185181899        7.6978809765        6.6758242080
  H        14.1313463004       11.1939639846        8.1677096968
  H        12.1399099106       10.6391792526        6.8873597953
  H        12.2900796456        8.9404461138        7.1467791185
  H        17.8029820685        9.0929179847       10.6247353933
  H        15.2483093008        8.4992430364       11.1749610146
  H         7.2998890060       11.4333290144        9.8370872516
  H         7.6554569718       10.3862044799        8.4181817817
  H         7.2225636754        9.6732912710        9.9703414667
  H        10.8198558989       11.6240776070       10.7345515484
  H         9.8256316977       12.5161022412        9.5381623719
  H         9.1113757181       12.0987144015       11.2306326700
  H         8.1885170059        4.9698169744        7.8004887789
  H         8.2747677132        6.6302471468        7.4260670624
  H        11.7480948512        8.3513984284       11.7662856756
  H        11.9134307055       10.9208391406        9.4945368477
  C        14.5810213553       10.4419518527        5.4311827426
  H        20.2068272103        9.6948319151        8.1937342486
  H        10.9577969411        5.4580722804        9.8232790848
  H        15.1152016616       10.0219588756        4.6324158811
  H        13.5872052647       10.4785519620        5.2180322596
  H        14.9684969212       11.4334103889        5.5233398178
  H         9.5622240724        9.7853744222       10.6105002502
      57
 i =      490, time =      245.000, E =      -287.9793715533
  C        17.4086980230        9.9470183246        6.2155346203
  C        16.3906296083        9.7865274823        7.1643723097
  C        16.7631789983        9.6929747581        8.5506962143
  C        18.1682294776        9.5892920610        8.8916790464
  C        19.1683017041        9.7618925261        7.9124571237
  C        18.7800028962        9.9206876953        6.6033647227
  C        15.7743708671        9.3032153357        9.5464396406
  C        14.4281622600        9.2960727239        9.1400406072
  C        13.9532006135       10.0856807636        7.9281767778
  C        14.8912334664        9.6598251377        6.6950803708
  C        13.5361262276        8.8093219679       10.1013769987
  C        12.0748574117        8.8063359926        9.8331778339
  C        11.6763197285       10.0008765829        8.9330188155
  C        12.4469297806        9.8864796485        7.6330335993
  C        11.5408888122        7.4297545393        9.4395788904
  C        10.3241230971        7.3645736231        8.6561948435
  C         9.6286467089        8.5477781430        8.3106786610
  C        10.1506557881        9.9781009778        8.6841721403
  N         9.2907548459       10.4878982980        9.8470851842
  C         9.7676469640       11.7997966661       10.3816735920
  O        11.3546105726        8.9906773496       11.1082668670
  O        12.0889630283        6.3805779911        9.9661841407
  C         9.6951430508        6.0448386324        8.6148399422
  O         9.9312897436        5.2007031968        9.5314697498
  O         8.5541669890        8.4902032575        7.6060249552
  O        13.8606226619        8.3661894762       11.2548168336
  O        14.5188491806        8.3257276659        6.3794839997
  O        16.1949179968        8.8162653181       10.7195599726
  O        18.5429737476        9.3475372499       10.1438607590
  N         8.7141192346        5.7905177064        7.7425242085
  C         7.7787259523       10.4910940104        9.5347651653
  H        17.1171642823       10.0482583311        5.1940472048
  H        19.5010898346       10.0411320174        5.7965777934
  H         9.8589549785       10.6870590521        7.9028663941
  H        15.2143605117        7.6850384404        6.6825118757
  H        14.1302339816       11.1867277368        8.1595805656
  H        12.1470182062       10.6427273822        6.8771264501
  H        12.2879330358        8.9499959136        7.1272677532
  H        17.7901404389        9.0946475834       10.6216086439
  H        15.2475718847        8.4934860297       11.1800729556
  H         7.3056980254       11.4260208269        9.8378948072
  H         7.6699745483       10.3769942673        8.4119382367
  H         7.2133918295        9.6785927683        9.9513101459
  H        10.8207379076       11.6185738714       10.7427362885
  H         9.8263508650       12.5097115915        9.5389290766
  H         9.1020666349       12.0959046598       11.2163547986
  H         8.1879338981        4.9637744402        7.7768100345
  H         8.2764354506        6.6298177790        7.4312428456
  H        11.7634092289        8.3503152478       11.7664277980
  H        11.9103816263       10.9242859433        9.4903618183
  C        14.5820087015       10.4442940899        5.4327328451
  H        20.2064138195        9.6987510558        8.1978680664
  H        10.9533035004        5.4523968292        9.8224650198
  H        15.1175155222       10.0352203782        4.6314154752
  H        13.5834380293       10.4811667205        5.2235068507
  H        14.9582419974       11.4264342605        5.5244296397
  H         9.5495593803        9.7916690912       10.6085897898
      57
 i =      491, time =      245.500, E =      -287.9822148775
  C        17.4062131916        9.9458462321        6.2137999183
  C        16.3875238569        9.7842062363        7.1659415605
  C        16.7634178811        9.6908789063        8.5485723463
  C        18.1636434897        9.5896812258        8.8923906169
  C        19.1699405660        9.7645840157        7.9130795790
  C        18.7793760586        9.9188679375        6.6010943010
  C        15.7759620417        9.3017784175        9.5461796980
  C        14.4354419649        9.2973633363        9.1379305113
  C        13.9567123317       10.0836029584        7.9288320378
  C        14.8900340006        9.6594388292        6.6945432150
  C        13.5377849283        8.8091864335       10.1008642508
  C        12.0753996289        8.8066633140        9.8321590916
  C        11.6801379927       10.0020197715        8.9351818058
  C        12.4467280959        9.8874404886        7.6319939777
  C        11.5436465026        7.4311613333        9.4404332121
  C        10.3277152136        7.3588614338        8.6550509278
  C         9.6274722395        8.5527316596        8.3111732047
  C        10.1507736112        9.9802025402        8.6809864842
  N         9.2892838403       10.4878335476        9.8496765486
  C         9.7705567513       11.7985500105       10.3833039927
  O        11.3529093266        8.9897494407       11.1079199187
  O        12.0871865388        6.3824446544        9.9653490452
  C         9.6964307070        6.0444043686        8.6123347214
  O         9.9289809171        5.2026257812        9.5347057293
  O         8.5528853661        8.4906368389        7.6096268554
  O        13.8630665321        8.3672350085       11.2536189596
  O        14.5152556896        8.3262051310        6.3789562485
  O        16.1911849204        8.8180761659       10.7190313768
  O        18.5448535096        9.3496742872       10.1426094749
  N         8.7172641271        5.7879529746        7.7425555049
  C         7.7821242835       10.4894204510        9.5298019335
  H        17.1124933595       10.0389749862        5.1932698101
  H        19.4895742686       10.0312718797        5.8010794584
  H         9.8552001754       10.6704813530        7.9019879070
  H        15.2085629637        7.6738561293        6.6886349322
  H        14.1288613101       11.1771567834        8.1506482590
  H        12.1539308874       10.6461811880        6.8681301656
  H        12.2856009908        8.9575601001        7.1076980932
  H        17.7716668405        9.0943794807       10.6232060889
  H        15.2469200365        8.4879719448       11.1856542769
  H         7.3123185199       11.4192003265        9.8392077539
  H         7.6848384875       10.3682615116        8.4084007606
  H         7.2046942962        9.6821025533        9.9337848833
  H        10.8189436615       11.6140246337       10.7510072347
  H         9.8262384913       12.5035363087        9.5406933327
  H         9.0936065201       12.0933580690       11.2009748425
  H         8.1854293546        4.9539113586        7.7540313321
  H         8.2767006755        6.6324493775        7.4339412043
  H        11.7783179128        8.3510394503       11.7648585410
  H        11.9082304493       10.9271146392        9.4853573928
  C        14.5834232578       10.4466523566        5.4346412885
  H        20.2065949004        9.7026717144        8.2023098879
  H        10.9483426049        5.4470022116        9.8225676830
  H        15.1213779474       10.0461282473        4.6268458704
  H        13.5728104057       10.4835324952        5.2273897124
  H        14.9487525394       11.4233707908        5.5260627971
  H         9.5356447110        9.7991131455       10.6057219976
      57
 i =      492, time =      246.000, E =      -287.9847470527
  C        17.4036964809        9.9445800360        6.2123449121
  C        16.3843689710        9.7819247555        7.1674216603
  C        16.7637730038        9.6885625282        8.5464626772
  C        18.1589413768        9.5901966474        8.8929309628
  C        19.1714454158        9.7672635981        7.9137460055
  C        18.7785070804        9.9170859591        6.5986759799
  C        15.7777122011        9.3003296149        9.5455706658
  C        14.4426471107        9.2987515970        9.1360351127
  C        13.9604684589       10.0815468532        7.9293750128
  C        14.8888066534        9.6591773472        6.6942618701
  C        13.5395179084        8.8090512269       10.1003341063
  C        12.0757252354        8.8070868845        9.8312769778
  C        11.6837528693       10.0030261492        8.9374200774
  C        12.4467192850        9.8886556847        7.6308135558
  C        11.5464038052        7.4322975324        9.4412974023
  C        10.3315802174        7.3531744424        8.6540520187
  C         9.6259785732        8.5576718080        8.3112966519
  C        10.1508628495        9.9821700702        8.6777799589
  N         9.2877670389       10.4875784996        9.8524748040
  C         9.7736911431       11.7972552718       10.3849588759
  O        11.3512305829        8.9887617395       11.1076461528
  O        12.0852692564        6.3845112978        9.9643963023
  C         9.6974813229        6.0442117992        8.6095963322
  O         9.9268853930        5.2043353796        9.5381208006
  O         8.5517587562        8.4911646340        7.6134179148
  O        13.8656275027        8.3682410711       11.2524646071
  O        14.5117297855        8.3264067747        6.3784742027
  O        16.1872466108        8.8198998329       10.7184814586
  O        18.5470990229        9.3519049887       10.1412426744
  N         8.7206129351        5.7855007706        7.7426171242
  C         7.7856457658       10.4878356812        9.5243854521
  H        17.1080820453       10.0297264676        5.1906619672
  H        19.4791674407       10.0213606155        5.8052701059
  H         9.8517668986       10.6538286960        7.8993529057
  H        15.2005481100        7.6647670095        6.6940477949
  H        14.1273457989       11.1656860915        8.1409923320
  H        12.1607881670       10.6494866918        6.8606244887
  H        12.2830684011        8.9633753176        7.0881118764
  H        17.7493725810        9.0927673806       10.6283461785
  H        15.2462823409        8.4827426813       11.1916184870
  H         7.3196544337       11.4130770980        9.8409676152
  H         7.7001387292       10.3600686573        8.4074093629
  H         7.1963476177        9.6836044256        9.9177081751
  H        10.8145095812       11.6103875931       10.7595063107
  H         9.8254189514       12.4976571101        9.5432955477
  H         9.0857368992       12.0912188290       11.1847301898
  H         8.1816447727        4.9409543001        7.7318904533
  H         8.2758222186        6.6377672271        7.4343218446
  H        11.7927711587        8.3538612026       11.7613524153
  H        11.9070659236       10.9295182412        9.4796202191
  C        14.5851603332       10.4489940869        5.4368870121
  H        20.2074061032        9.7066514038        8.2071057950
  H        10.9428174100        5.4418517687        9.8236205473
  H        15.1266480683       10.0549002051        4.6188533858
  H        13.5564342956       10.4855788210        5.2299236552
  H        14.9402192243       11.4250325021        5.5284322569
  H         9.5205781719        9.8072391547       10.6023662446
      57
 i =      493, time =      246.500, E =      -287.9856311925
  C        17.4011719555        9.9432281949        6.2112033402
  C        16.3812315766        9.7797188540        7.1687539627
  C        16.7642217846        9.6860555337        8.5444182985
  C        18.1542547458        9.5908379617        8.8932734485
  C        19.1727572134        9.7698948904        7.9144299983
  C        18.7773528393        9.9153526444        6.5962324535
  C        15.7796043235        9.2989003360        9.5446040024
  C        14.4496140754        9.3001974087        9.1344054318
  C        13.9643906692       10.0794928411        7.9297645217
  C        14.8875802378        9.6590311654        6.6942466833
  C        13.5413226050        8.8089346657       10.0997676032
  C        12.0758390596        8.8076128414        9.8305530937
  C        11.6870836925       10.0038683625        8.9396522407
  C        12.4469132125        9.8900930363        7.6294738256
  C        11.5490963233        7.4331367803        9.4421394424
  C        10.3356348344        7.3476846822        8.6532038710
  C         9.6242411822        8.5624445199        8.3110580482
  C        10.1509491932        9.9839133260        8.6746805901
  N         9.2862207310       10.4871706536        9.8553735113
  C         9.7769835569       11.7959080771       10.3865950813
  O        11.3496189946        8.9877183145       11.1074524748
  O        12.0832594989        6.3867414779        9.9633494725
  C         9.6982854045        6.0442399257        8.6067052671
  O         9.9250347410        5.2058093534        9.5416548270
  O         8.5507921557        8.4917865667        7.6173412836
  O        13.8682741955        8.3691894204       11.2513771479
  O        14.5083323982        8.3263110696        6.3780505961
  O        16.1831814828        8.8217029769       10.7179375988
  O        18.5495210515        9.3541527985       10.1398704328
  N         8.7240199453        5.7831670563        7.7426632246
  C         7.7892481029       10.4863535244        9.5186059876
  H        17.1040286313       10.0206452762        5.1863441240
  H        19.4707567169       10.0116585875        5.8082836534
  H         9.8484974377       10.6380895034        7.8944402156
  H        15.1901693022        7.6582726183        6.6985377684
  H        14.1258704906       11.1532053985        8.1309801883
  H        12.1675158906       10.6525459110        6.8550209184
  H        12.2804153045        8.9676329079        7.0691649962
  H        17.7258609592        9.0905525906       10.6356079505
  H        15.2455809467        8.4779808489       11.1977222206
  H         7.3274176258       11.4079980005        9.8430656766
  H         7.7155284832       10.3526922291        8.4086870385
  H         7.1885567800        9.6829881433        9.9033983571
  H        10.8077274330       11.6076995140       10.7681865722
  H         9.8240415896       12.4923336029        9.5464761724
  H         9.0783778524       12.0897036395       11.1683350584
  H         8.1775110935        4.9262918758        7.7107872945
  H         8.2742252752        6.6449986210        7.4326231839
  H        11.8063921158        8.3588676039       11.7559231195
  H        11.9070085217       10.9316462281        9.4734199504
  C        14.5870565301       10.4512433059        5.4393601818
  H        20.2088000789        9.7106405831        8.2121544057
  H        10.9367880087        5.4370485413        9.8256298735
  H        15.1328540302       10.0616525751        4.6080847859
  H        13.5363394396       10.4871696989        5.2313590630
  H        14.9329166535       11.4318214885        5.5316166481
  H         9.5048989756        9.8152452645       10.5992060917
      57
 i =      494, time =      247.000, E =      -287.9844085149
  C        17.3986253220        9.9417838999        6.2103692773
  C        16.3781333892        9.7775916250        7.1699040083
  C        16.7647444469        9.6833576642        8.5424578452
  C        18.1496497559        9.5916091066        8.8934085973
  C        19.1738463561        9.7724792721        7.9151133799
  C        18.7758720244        9.9136557918        6.5938462797
  C        15.7816443071        9.2975007403        9.5432673878
  C        14.4562830821        9.3016812456        9.1330603766
  C        13.9684494356       10.0773826845        7.9299684337
  C        14.8863659420        9.6589844936        6.6944997453
  C        13.5432170149        8.8088521763       10.0991413929
  C        12.0757528903        8.8082513276        9.8299946428
  C        11.6901050775       10.0045340230        8.9418279355
  C        12.4473168992        9.8917223060        7.6279445792
  C        11.5516987060        7.4336757888        9.4429389564
  C        10.3398476399        7.3424781859        8.6524940801
  C         9.6223192922        8.5669702537        8.3104758109
  C        10.1510566688        9.9853811553        8.6717616136
  N         9.2846411364       10.4866515580        9.8582978077
  C         9.7803975978       11.7944887707       10.3881903024
  O        11.3480895634        8.9866192750       11.1073323269
  O        12.0811804945        6.3891244156        9.9622211555
  C         9.6988574041        6.0444608103        8.6037104728
  O         9.9234258439        5.2070519604        9.5452914381
  O         8.5499699988        8.4925084415        7.6213892697
  O        13.8710102089        8.3700759603       11.2503629793
  O        14.5050627284        8.3259170655        6.3776851293
  O        16.1790151914        8.8234795145       10.7174188213
  O        18.5519742648        9.3563784170       10.1385705558
  N         8.7273743964        5.7809254142        7.7426394645
  C         7.7929271067       10.4849587618        9.5125038859
  H        17.1004043023       10.0117222067        5.1805798637
  H        19.4649536006       10.0022607690        5.8094282529
  H         9.8452126500       10.6239093760        7.8868305521
  H        15.1774206140        7.6545027424        6.7020748578
  H        14.1246139841       11.1405785814        8.1208641510
  H        12.1741128862       10.6553648841        6.8515290476
  H        12.2777068500        8.9707041401        7.0512704420
  H        17.7031935444        9.0883709817       10.6437621481
  H        15.2447171208        8.4737849417       11.2038075033
  H         7.3354339034       11.4041479371        9.8454015757
  H         7.7308627060       10.3462623983        8.4117570720
  H         7.1814994005        9.6803524588        9.8908535793
  H        10.7990015198       11.6059057759       10.7771632355
  H         9.8222574348       12.4877363263        9.5499867348
  H         9.0713123899       12.0889896117       11.1522746527
  H         8.1739525288        4.9112461884        7.6908534329
  H         8.2724135767        6.6532770551        7.4291741127
  H        11.8191014706        8.3660225197       11.7487114805
  H        11.9081353339       10.9336944247        9.4669594613
  C        14.5889826637       10.4533895520        5.4419636855
  H        20.2106693149        9.7146477613        8.2173998788
  H        10.9302513370        5.4326143831        9.8285988282
  H        15.1394540718       10.0667589011        4.5953336442
  H        13.5145404011       10.4882130906        5.2320197892
  H        14.9268048756       11.4436069181        5.5356519290
  H         9.4889609789        9.8223753498       10.5969534105
      57
 i =      495, time =      247.500, E =      -287.9813114018
  C        17.3960417566        9.9402426862        6.2098223295
  C        16.3750969163        9.7755469708        7.1708400668
  C        16.7653197148        9.6804714347        8.5405978999
  C        18.1451951094        9.5925114946        8.8933347064
  C        19.1746898240        9.7750163807        7.9157777548
  C        18.7740435944        9.9119874246        6.5915846140
  C        15.7838352122        9.2961403986        9.5415527004
  C        14.4625925214        9.3031846151        9.1320156519
  C        13.9726111445       10.0751540850        7.9299566292
  C        14.8851749620        9.6590202005        6.6950202105
  C        13.5452146709        8.8088181181       10.0984358747
  C        12.0754798686        8.8090106511        9.8296073830
  C        11.6927934412       10.0050118643        8.9438969369
  C        12.4479360815        9.8935028281        7.6262032714
  C        11.5541844818        7.4339165734        9.4436750524
  C        10.3441837609        7.3376378142        8.6519078194
  C         9.6202757423        8.5711726118        8.3095731740
  C        10.1512033413        9.9865374967        8.6690804743
  N         9.2830281502       10.4860642866        9.8611703488
  C         9.7838814043       11.7929832221       10.3897202691
  O        11.3466516663        8.9854746683       11.1072706205
  O        12.0790574789        6.3916454429        9.9610260906
  C         9.6992167839        6.0448451202        8.6006650881
  O         9.9220523933        5.2080685205        9.5490097055
  O         8.5492736459        8.4933344411        7.6255492102
  O        13.8738366328        8.3708958868       11.2494283288
  O        14.5019105247        8.3252402830        6.3773713217
  O        16.1747768339        8.8252241521       10.7169438264
  O        18.5543380852        9.3585509589       10.1374022421
  N         8.7305658277        5.7787584041        7.7424873935
  C         7.7966656044       10.4836344894        9.5061444612
  H        17.0973101212       10.0029488406        5.1737720891
  H        19.4621636276        9.9932331753        5.8082276419
  H         9.8418000459       10.6117626578        7.8763201930
  H        15.1625349154        7.6533525243        6.7047330972
  H        14.1237612496       11.1287473900        8.1109049495
  H        12.1805514799       10.6580045018        6.8502697427
  H        12.2750215624        8.9729975710        7.0348565423
  H        17.6830207879        9.0867148634       10.6518230936
  H        15.2435814726        8.4702456109       11.2097198184
  H         7.3435483982       11.4016247107        9.8478537830
  H         7.7459795540       10.3408820749        8.4159852653
  H         7.1754358945        9.6759486900        9.8800106967
  H        10.7888842508       11.6049203151       10.7865891983
  H         9.8202253630       12.4840210145        9.5535745689
  H         9.0643329010       12.0892348591       11.1370042711
  H         8.1718236493        4.8970728886        7.6722763346
  H         8.2709157223        6.6616856001        7.4243330319
  H        11.8309101644        8.3751406958       11.7400222034
  H        11.9104978464       10.9358458377        9.4604406493
  C        14.5908348411       10.4554563919        5.4445949164
  H        20.2128466818        9.7186808054        8.2227646785
  H        10.9232358593        5.4285721557        9.8325217980
  H        15.1458438545       10.0706528152        4.5815333036
  H        13.4929785166       10.4886395300        5.2322124365
  H        14.9216800550       11.4597340617        5.5405015192
  H         9.4731230989        9.8278771572       10.5963182918
      57
 i =      496, time =      248.000, E =      -287.9769557132
  C        17.3933993556        9.9385971663        6.2095293073
  C        16.3721356593        9.7735828910        7.1715369956
  C        16.7659279371        9.6773932096        8.5388463705
  C        18.1409467496        9.5935473400        8.8930552262
  C        19.1752729415        9.7775121491        7.9164076338
  C        18.7718665064        9.9103388146        6.5894841409
  C        15.7861841895        9.2948229694        9.5394533476
  C        14.4684995694        9.3046951010        9.1312796037
  C        13.9768523453       10.0727401761        7.9297026140
  C        14.8840146528        9.6591203918        6.6958055243
  C        13.5473305042        8.8088453269       10.0976335572
  C        12.0750335634        8.8098991793        9.8293939267
  C        11.6951361316       10.0052950808        8.9458172695
  C        12.4487774812        9.8953927838        7.6242322747
  C        11.5565340760        7.4338679973        9.4443285294
  C        10.3486183146        7.3332262552        8.6514249946
  C         9.6181704002        8.5749930156        8.3083768105
  C        10.1513992363        9.9873688208        8.6666640676
  N         9.2813823004       10.4854443921        9.8639286386
  C         9.7873784722       11.7913799329       10.3911649692
  O        11.3453040536        8.9843000385       11.1072442562
  O        12.0769107650        6.3942938424        9.9597777442
  C         9.6993906838        6.0453637480        8.5976169316
  O         9.9208996624        5.2088683457        9.5527961191
  O         8.5486792112        8.4942692513        7.6298162660
  O        13.8767607863        8.3716464334       11.2485761641
  O        14.4988460147        8.3243110123        6.3770948764
  O        16.1704846723        8.8269379659       10.7165281428
  O        18.5565262643        9.3606546838       10.1364025034
  N         8.7335046727        5.7766523197        7.7421487920
  C         7.8004468770       10.4823618094        9.4995945290
  H        17.0948537105        9.9942950404        5.1663975921
  H        19.4625053811        9.9845807651        5.8045022861
  H         9.8382319037       10.6018647951        7.8629543852
  H        15.1459313810        7.6544690952        6.7067066993
  H        14.1234874168       11.1186153226        8.1013237222
  H        12.1867997763       10.6605898101        6.8512664096
  H        12.2724344123        8.9749228840        7.0202874727
  H        17.6664931849        9.0859245513       10.6590874816
  H        15.2420627034        8.4674362256       11.2153240408
  H         7.3516563314       11.4004205165        9.8502830951
  H         7.7607513838       10.3366075604        8.4206164295
  H         7.1706636610        9.6701297092        9.8707270842
  H        10.7780165221       11.6046266636       10.7966795086
  H         9.8181039172       12.4813018520        9.5570148186
  H         9.0572500509       12.0905656788       11.1228701115
  H         8.1718201904        4.8847879363        7.6552161939
  H         8.2702189473        6.6693844744        7.4184350566
  H        11.8419613072        8.3859276840       11.7302841477
  H        11.9141245427       10.9382553835        9.4540295439
  C        14.5925441804       10.4575032935        5.4471640825
  H        20.2151256892        9.7227589899        8.2281694200
  H        10.9157791133        5.4249331162        9.8373965176
  H        15.1514465404       10.0737902644        4.5676124971
  H        13.4732944946       10.4884072821        5.2322024150
  H        14.9172082655       11.4791724614        5.5460831029
  H         9.4576668669        9.8311205737       10.5978977418
      57
 i =      497, time =      248.500, E =      -287.9720871832
  C        17.3906823275        9.9368434662        6.2094510405
  C        16.3692675441        9.7717005973        7.1719722528
  C        16.7665492603        9.6741261130        8.5372104006
  C        18.1369671880        9.5947160401        8.8925774986
  C        19.1755842081        9.7799674609        7.9169878043
  C        18.7693691120        9.9087076239        6.5875581302
  C        15.7886924561        9.2935516419        9.5369733155
  C        14.4739521365        9.3061998326        9.1308578127
  C        13.9811423816       10.0700875775        7.9291849553
  C        14.8828938717        9.6592666829        6.6968491451
  C        13.5495721438        8.8089451133       10.0967226806
  C        12.0744288332        8.8109220337        9.8293556646
  C        11.6971197415       10.0053806289        8.9475469958
  C        12.4498466256        9.8973445918        7.6220283337
  C        11.5587239466        7.4335448061        9.4448789469
  C        10.3531171860        7.3293066475        8.6510243945
  C         9.6160672368        8.5783723561        8.3069179240
  C        10.1516453483        9.9878792774        8.6645191521
  N         9.2797133003       10.4848154729        9.8665206908
  C         9.7908135401       11.7896779750       10.3925031125
  O        11.3440414462        8.9831200768       11.1072236966
  O        12.0747652881        6.3970511840        9.9584927966
  C         9.6994096161        6.0459874992        8.5946205083
  O         9.9199513833        5.2094587297        9.5566289558
  O         8.5481614800        8.4953141626        7.6341755248
  O        13.8797829065        8.3723232128       11.2478102939
  O        14.4958347779        8.3231764854        6.3768348558
  O        16.1661643750        8.8286203315       10.7161847894
  O        18.5584721414        9.3626772077       10.1355949838
  N         8.7361134701        5.7746066556        7.7415704012
  C         7.8042403473       10.4811290417        9.4929454230
  H        17.0931484589        9.9857528589        5.1589856149
  H        19.4658014158        9.9762927778        5.7984025833
  H         9.8345896000       10.5942253674        7.8470889300
  H        15.1282641223        7.6572639017        6.7082991278
  H        14.1239471676       11.1110032862        8.0923302694
  H        12.1927946444       10.6632961209        6.8544534662
  H        12.2700215632        8.9768445474        7.0079131104
  H        17.6544229458        9.0862236911       10.6650560215
  H        15.2400578147        8.4654299708       11.2204775527
  H         7.3596673405       11.4004360487        9.8525214283
  H         7.7750218041       10.3334748952        8.4247989800
  H         7.1675139454        9.6633242083        9.8628477864
  H        10.7671288151       11.6048907294       10.8076584340
  H         9.8160585141       12.4796565532        9.5601129204
  H         9.0499517686       12.0930647785       11.1101553791
  H         8.1744574561        4.8751792905        7.6398635889
  H         8.2707412241        6.6756307610        7.4117878868
  H        11.8524738105        8.3979623305       11.7200654081
  H        11.9190083092       10.9410222900        9.4478745552
  C        14.5940643516       10.4596057014        5.4495888203
  H        20.2172693468        9.7268940665        8.2335134387
  H        10.9079640427        5.4217180370        9.8432098240
  H        15.1557365369       10.0765926325        4.5544767125
  H        13.4568528326       10.4874990349        5.2322043287
  H        14.9130144553       11.5006083079        5.5522657010
  H         9.4428406321        9.8316708505       10.6020702575
      57
 i =      498, time =      249.000, E =      -287.9674880487
  C        17.3878951889        9.9349896241        6.2095451503
  C        16.3665268703        9.7699121031        7.1721266944
  C        16.7671616344        9.6706960471        8.5357024525
  C        18.1333395413        9.5960082767        8.8919143906
  C        19.1756145962        9.7823675814        7.9175013932
  C        18.7666200721        9.9071041418        6.5858055864
  C        15.7913422135        9.2923340415        9.5341420087
  C        14.4788692674        9.3076788861        9.1307526013
  C        13.9854251761       10.0671791055        7.9283932642
  C        14.8818278319        9.6594396959        6.6981337995
  C        13.5519288974        8.8091262628       10.0957020153
  C        12.0736859261        8.8120753507        9.8294911361
  C        11.6987244982       10.0052716657        8.9490390727
  C        12.4511414764        9.8992983082        7.6196152698
  C        11.5607187951        7.4329711460        9.4453033835
  C        10.3576160940        7.3259554398        8.6506850289
  C         9.6140431024        8.5812403080        8.3052403844
  C        10.1519331009        9.9880879449        8.6626416429
  N         9.2780481460       10.4841863309        9.8689019487
  C         9.7940815326       11.7878959022       10.3937086684
  O        11.3428601532        8.9819718634       11.1071750794
  O        12.0726598418        6.3998781573        9.9571982387
  C         9.6993074980        6.0466842009        8.5917482764
  O         9.9191922683        5.2098438951        9.5604613030
  O         8.5476961230        8.4964614320        7.6385820208
  O        13.8828814544        8.3729178599       11.2471380575
  O        14.4928524286        8.3219055146        6.3765650621
  O        16.1618680011        8.8302614927       10.7159261169
  O        18.5601172625        9.3645991233       10.1349960483
  N         8.7383208439        5.7726418566        7.7407118008
  C         7.8079876610       10.4799387936        9.4863364286
  H        17.0923009114        9.9773763244        5.1521021187
  H        19.4715653625        9.9683869463        5.7904264818
  H         9.8310701160       10.5886961644        7.8294493585
  H        15.1104778245        7.6609128092        6.7099114502
  H        14.1252519439       11.1065532517        8.0841430395
  H        12.1984199753       10.6663303702        6.8596502177
  H        12.2678640371        8.9790499544        6.9980848516
  H        17.6473827463        9.0877379755       10.6693714561
  H        15.2374897307        8.4643018780       11.2250121599
  H         7.3674667094       11.4014837493        9.8543678915
  H         7.7885532675       10.3315098451        8.4276338727
  H         7.1663198914        9.6560307635        9.8562446622
  H        10.7570279647       11.6055670512       10.8196828180
  H         9.8142678318       12.4791149284        9.5627095636
  H         9.0424581233       12.0967423575       11.0991101504
  H         8.1800260286        4.8688095214        7.6264717656
  H         8.2727952200        6.6797940557        7.4046915756
  H        11.8626885026        8.4106654806       11.7100891898
  H        11.9250720169       10.9441589940        9.4421226307
  C        14.5953595482       10.4618329802        5.4517881403
  H        20.2190220747        9.7310704979        8.2386570900
  H        10.8999612674        5.4189716215        9.8499060728
  H        15.1582649388       10.0794116735        4.5430047938
  H        13.4447719338       10.4859283259        5.2323823323
  H        14.9087578515       11.5225071390        5.5588561830
  H         9.4289063150        9.8293871540       10.6088675732
      57
 i =      499, time =      249.500, E =      -287.9637920987
  C        17.3850027618        9.9330150033        6.2097704946
  C        16.3639019442        9.7681995484        7.1719905485
  C        16.7677555094        9.6670767569        8.5343053035
  C        18.1300825751        9.5974339446        8.8910698758
  C        19.1753591550        9.7847361533        7.9179416862
  C        18.7636624305        9.9055142391        6.5841772734
  C        15.7941541927        9.2911541839        9.5309553079
  C        14.4832559569        9.3091384921        9.1309580146
  C        13.9897156581       10.0639786911        7.9273137764
  C        14.8808140047        9.6596232548        6.6996580945
  C        13.5544232077        8.8093982233       10.0945592458
  C        12.0728146766        8.8133706596        9.8297978950
  C        11.6999633272       10.0049772931        8.9502772841
  C        12.4526794648        9.9012275927        7.6169919329
  C        11.5625176352        7.4321697376        9.4455871803
  C        10.3621207971        7.3231823313        8.6503785557
  C         9.6121414950        8.5835837335        8.3033642780
  C        10.1522529716        9.9880304841        8.6609782975
  N         9.2763930761       10.4835351089        9.8710923808
  C         9.7971283224       11.7860322090       10.3947807970
  O        11.3417332101        8.9808756160       11.1070626754
  O        12.0705996687        6.4027770911        9.9559026816
  C         9.6991195662        6.0474346422        8.5890249248
  O         9.9185902640        5.2100358591        9.5643057686
  O         8.5472495308        8.4977187862        7.6430588673
  O        13.8860812084        8.3734320766       11.2465544693
  O        14.4898219444        8.3205564334        6.3762498235
  O        16.1575775436        8.8318790330       10.7157554403
  O        18.5614464515        9.3664360339       10.1346031165
  N         8.7401157925        5.7707543623        7.7395311638
  C         7.8116896592       10.4787814140        9.4797982183
  H        17.0923727977        9.9690942046        5.1461476969
  H        19.4791817240        9.9607433741        5.7811759230
  H         9.8278779675       10.5848918805        7.8106732376
  H        15.0933426651        7.6644983649        6.7120500315
  H        14.1274807661       11.1055111538        8.0767898503
  H        12.2036391810       10.6699856865        6.8666718547
  H        12.2659930073        8.9817795710        6.9908980306
  H        17.6455846422        9.0905441083       10.6718881967
  H        15.2342621543        8.4640971012       11.2288408268
  H         7.3750845453       11.4033249470        9.8556427594
  H         7.8013424926       10.3306843026        8.4283382209
  H         7.1673446303        9.6486195744        9.8506724418
  H        10.7482845794       11.6065264241       10.8330702792
  H         9.8128785458       12.4796322142        9.5647534467
  H         9.0347652964       12.1016044301       11.0896863916
  H         8.1886886797        4.8658376525        7.6150263380
  H         8.2766068097        6.6814846141        7.3972716416
  H        11.8730652630        8.4236331551       11.7009516457
  H        11.9322932478       10.9476498075        9.4367829221
  C        14.5964288672       10.4642860706        5.4537350593
  H        20.2201728349        9.7353372666        8.2435444040
  H        10.8918453358        5.4166979908        9.8575286329
  H        15.1587500164       10.0825765705        4.5337414494
  H        13.4376336223       10.4837061032        5.2328562891
  H        14.9040809065       11.5437522486        5.5657592526
  H         9.4158269644        9.8244219036       10.6180736702
      57
 i =      500, time =      250.000, E =      -287.9605897967
  C        17.3820170685        9.9309272774        6.2100873823
  C        16.3614196702        9.7665704270        7.1715585625
  C        16.7683157093        9.6632953265        8.5330187077
  C        18.1272616934        9.5989826800        8.8900579800
  C        19.1748143782        9.7870611786        7.9182959257
  C        18.7605897546        9.9039478370        6.5826385914
  C        15.7971055783        9.2900101227        9.5274624554
  C        14.4870518876        9.3105653458        9.1314636591
  C        13.9939680944       10.0605245983        7.9259537046
  C        14.8798653214        9.6597995933        6.7013973150
  C        13.5570380880        8.8097655294       10.0933022708
  C        12.0718369958        8.8147993106        9.8302686765
  C        11.7008318202       10.0045155255        8.9512301509
  C        12.4544577762        9.9030815911        7.6142054186
  C        11.5640922426        7.4311793822        9.4457107830
  C        10.3665683556        7.3210343660        8.6500803200
  C         9.6104341735        8.5853577098        8.3013367000
  C        10.1525886492        9.9877462685        8.6594923230
  N         9.2747830880       10.4828311875        9.8731002598
  C         9.7998575356       11.7841186650       10.3957085444
  O        11.3406501226        8.9798661568       11.1068544017
  O        12.0686211460        6.4057047693        9.9546344022
  C         9.6988840402        6.0482117647        8.5865146159
  O         9.9181209515        5.2100425532        9.5681174899
  O         8.5467941923        8.4990742077        7.6475617559
  O        13.8893577170        8.3738593290       11.2460630586
  O        14.4867120802        8.3192083158        6.3758555872
  O        16.1533372327        8.8334668979       10.7156747522
  O        18.5624343017        9.3681782285       10.1344155204
  N         8.7414798753        5.7689773934        7.7380131956
  C         7.8152937226       10.4776707304        9.4734473636
  H        17.0934001050        9.9609677637        5.1415380393
  H        19.4878223982        9.9533606963        5.7714969258
  H         9.8252989667       10.5824301943        7.7917627351
  H        15.0778906273        7.6670134336        6.7152240787
  H        14.1306365847       11.1078212929        8.0703593537
  H        12.2083264341       10.6745336486        6.8751885294
  H        12.2644535427        8.9851510555        6.9864885114
  H        17.6491519182        9.0946400832       10.6725136027
  H        15.2303398156        8.4648656509       11.2318200913
  H         7.3824465410       11.4056653254        9.8561418141
  H         7.8132055977       10.3309909615        8.4262531240
  H         7.1707988099        9.6415271097        9.8459839850
  H        10.7414625886       11.6076517509       10.8478940193
  H         9.8120580793       12.4811067083        9.5662237557
  H         9.0270718602       12.1075425535       11.0818890678
  H         8.2003171718        4.8662183073        7.6056505684
  H         8.2822505273        6.6804233736        7.3896914689
  H        11.8839187126        8.4363100343       11.6933605883
  H        11.9405193845       10.9513548551        9.4319049885
  C        14.5972617004       10.4670217354        5.4553889432
  H        20.2205184751        9.7396785664        8.2480499804
  H        10.8838358924        5.4149467839        9.8660146858
  H        15.1570039485       10.0863010295        4.5272327957
  H        13.4358872485       10.4808847657        5.2337010850
  H        14.8987624596       11.5630632515        5.5727860399
  H         9.4037175214        9.8172545656       10.6290542485
      57
 i =      501, time =      250.500, E =      -287.9602456615
  C        17.3789225586        9.9287111564        6.2104646646
  C        16.3590758984        9.7650121290        7.1708279259
  C        16.7688376749        9.6593380041        8.5318221089
  C        18.1249006307        9.6006607028        8.8888811095
  C        19.1739719741        9.7893575842        7.9185566934
  C        18.7574619348        9.9023963250        6.5811342148
  C        15.8002025109        9.2888828142        9.5236841451
  C        14.4902501087        9.3119649249        9.1322586980
  C        13.9981884802       10.0568460110        7.9243140023
  C        14.8789835337        9.6599545062        6.7033422182
  C        13.5597819176        8.8102346608       10.0919293090
  C        12.0707646914        8.8163658394        9.8308988436
  C        11.7013426730       10.0039058302        8.9518844652
  C        12.4564923117        9.9048378323        7.6112817317
  C        11.5654359151        7.4300346139        9.4456583550
  C        10.3709454197        7.3195199164        8.6497612368
  C         9.6089695524        8.5865496711        8.2991823813
  C        10.1529283938        9.9872734623        8.6581255281
  N         9.2732361783       10.4820241786        9.8749739697
  C         9.8022192906       11.7821699143       10.3965017148
  O        11.3395909419        8.9789597591       11.1065235623
  O        12.0667373153        6.4086484723        9.9534102689
  C         9.6986367647        6.0490001325        8.5842482408
  O         9.9177517214        5.2098725973        9.5718956004
  O         8.5462973631        8.5005286379        7.6520969352
  O        13.8927207416        8.3741988102       11.2456602042
  O        14.4834662973        8.3179157713        6.3753476222
  O        16.1491410629        8.8350378629       10.7156797614
  O        18.5630809687        9.3698391809       10.1344238254
  N         8.7424369270        5.7673317219        7.7361410428
  C         7.8187934574       10.4766117554        9.4673058345
  H        17.0953853880        9.9529712711        5.1385220445
  H        19.4967217324        9.9461615138        5.7621479154
  H         9.8235822072       10.5808801805        7.7735196406
  H        15.0648195082        7.6676101665        6.7199230677
  H        14.1347029905       11.1130912984        8.0648095237
  H        12.2124119681       10.6802988410        6.8849201456
  H        12.2632516744        8.9892243408        6.9848248890
  H        17.6580622227        9.1000185380       10.6712751718
  H        15.2256699619        8.4666513353       11.2338567194
  H         7.3895670731       11.4082241628        9.8556845050
  H         7.8241167114       10.3324276519        8.4209597167
  H         7.1768420268        9.6350430783        9.8419849453
  H        10.7368143776       11.6088740378       10.8642925636
  H         9.8119540071       12.4833920398        9.5671821414
  H         9.0195613213       12.1144611780       11.0755389997
  H         8.2147055499        4.8695965443        7.5982848790
  H         8.2897410649        6.6764993035        7.3819546348
  H        11.8956284428        8.4483943562       11.6878173493
  H        11.9496528870       10.9551091667        9.4274417419
  C        14.5978649892       10.4701123751        5.4567479562
  H        20.2199103695        9.7441252380        8.2521132803
  H        10.8760744614        5.4137510220        9.8753884848
  H        15.1529565379       10.0907646224        4.5237632863
  H        13.4396553777       10.4775003284        5.2349609771
  H        14.8926020398       11.5795980596        5.5798398672
  H         9.3925226663        9.8084937317       10.6410772448
      57
 i =      502, time =      251.000, E =      -287.9617721655
  C        17.3757485511        9.9263789386        6.2108736454
  C        16.3568947036        9.7635310270        7.1698091142
  C        16.7693145688        9.6552414043        8.5307057325
  C        18.1230474945        9.6024533138        8.8875545608
  C        19.1728318759        9.7916113804        7.9187131773
  C        18.7543721801        9.9008698574        6.5796320857
  C        15.8034084256        9.2877640914        9.5196961349
  C        14.4928077354        9.3133270923        9.1333194276
  C        14.0023316254       10.0530407280        7.9224216239
  C        14.8781820674        9.6600736252        6.7054569985
  C        13.5626252720        8.8108049207       10.0904592318
  C        12.0696228774        8.8180533610        9.8316751319
  C        11.7015050967       10.0031789208        8.9522226293
  C        12.4587739769        9.9064606019        7.6082903681
  C        11.5665264258        7.4287889428        9.4454154751
  C        10.3751818072        7.3186593961        8.6493956293
  C         9.6078118735        8.5871374532        8.2969520458
  C        10.1532592601        9.9866521115        8.6568402369
  N         9.2717897734       10.4810687817        9.8767452444
  C         9.8041518582       11.7802270998       10.3971701073
  O        11.3385567487        8.9781745309       11.1060584244
  O        12.0649846276        6.4115560357        9.9522619352
  C         9.6984155396        6.0497774756        8.5822821777
  O         9.9174544365        5.2095368501        9.5755910315
  O         8.5457333833        8.5020635778        7.6566133683
  O        13.8961353511        8.3744454887       11.2453467714
  O        14.4800870547        8.3167294608        6.3747057907
  O        16.1450359839        8.8365852900       10.7157619129
  O        18.5633900131        9.3714141306       10.1346135253
  N         8.7430209984        5.7658686064        7.7339346966
  C         7.8221445055       10.4756255640        9.4614467328
  H        17.0982690645        9.9451856139        5.1372727412
  H        19.5050474783        9.9391739741        5.7539455131
  H         9.8229720383       10.5798673361        7.7569246326
  H        15.0547057540        7.6657238140        6.7264409178
  H        14.1395760635       11.1205992020        8.0601327684
  H        12.2157793309       10.6875184259        6.8954581669
  H        12.2623890899        8.9939176133        6.9858077718
  H        17.6720397895        9.1065635119       10.6683166592
  H        15.2202782142        8.4694693115       11.2348427873
  H         7.3963653790       11.4107041592        9.8541172948
  H         7.8339213576       10.3349956486        8.4124007372
  H         7.1854837976        9.6294625406        9.8385522483
  H        10.7343961242       11.6101525775       10.8820801566
  H         9.8127082547       12.4862707404        9.5677272194
  H         9.0125595082       12.1221438554       11.0704841135
  H         8.2312894049        4.8752854358        7.5929010844
  H         8.2988964439        6.6698027159        7.3740820751
  H        11.9083063228        8.4595936306       11.6847197436
  H        11.9594566880       10.9586514589        9.4233747563
  C        14.5982435224       10.4735777287        5.4578100045
  H        20.2182592057        9.7486499741        8.2556355274
  H        10.8688018190        5.4131669791        9.8855530564
  H        15.1467013257       10.0960206292        4.5234984408
  H        13.4487684970       10.4736379084        5.2366289372
  H        14.8855481391       11.5925217765        5.5867520444
  H         9.3823273878        9.7989470970       10.6531682276
      57
 i =      503, time =      251.500, E =      -287.9646678696
  C        17.3725338273        9.9239463585        6.2112929528
  C        16.3548970558        9.7621323313        7.1685226559
  C        16.7697447034        9.6510476185        8.5296552450
  C        18.1217355549        9.6043426779        8.8860954278
  C        19.1713977074        9.7938080731        7.9187559631
  C        18.7514040451        9.8993781964        6.5781099311
  C        15.8066787338        9.2866436483        9.5155865738
  C        14.4946976189        9.3146434528        9.1346139962
  C        14.0063523167       10.0492249963        7.9203137233
  C        14.8774739622        9.6601451003        6.7076994648
  C        13.5655317911        8.8114721427       10.0889165216
  C        12.0684382607        8.8198400608        9.8325807188
  C        11.7013372468       10.0023698048        8.9522361700
  C        12.4612875577        9.9079274424        7.6053074831
  C        11.5673475151        7.4275020134        9.4449726885
  C        10.3792062111        7.3184549164        8.6489587846
  C         9.6070167846        8.5871150221        8.2946969538
  C        10.1535728160        9.9859187957        8.6556055319
  N         9.2704787693       10.4799250824        9.8784455092
  C         9.8056215266       11.7783323919       10.3977356007
  O        11.3375598507        8.9775152742       11.1054635490
  O        12.0633974674        6.4143726795        9.9512210370
  C         9.6982556978        6.0505243997        8.5806646371
  O         9.9172011731        5.2090490300        9.5791545890
  O         8.5450798316        8.5036572807        7.6610586402
  O        13.8995614145        8.3745961194       11.2451216223
  O        14.4766057911        8.3156700379        6.3739260438
  O        16.1410674904        8.8381024673       10.7159066890
  O        18.5633856444        9.3729026540       10.1349598264
  N         8.7432942928        5.7646460602        7.7314357455
  C         7.8253109558       10.4747340396        9.4559126235
  H        17.1019359349        9.9376963744        5.1378077946
  H        19.5120729808        9.9324419746        5.7475728116
  H         9.8236477947       10.5790728044        7.7428313997
  H        15.0476857597        7.6612625748        6.7348170378
  H        14.1451100837       11.1294138762        8.0562865469
  H        12.2183383881       10.6963492099        6.9063975113
  H        12.2618412383        8.9990461788        6.9891998878
  H        17.6905141072        9.1140794185       10.6639431312
  H        15.2142262608        8.4733048759       11.2347060414
  H         7.4027521924       11.4128444373        9.8513406932
  H         7.8424853459       10.3386950098        8.4008985235
  H         7.1965992677        9.6249796013        9.8355801768
  H        10.7339674342       11.6114870124       10.9009007636
  H         9.8144352869       12.4894830744        9.5679992506
  H         9.0064043358       12.1303337105       11.0665248609
  H         8.2492851876        4.8822614533        7.5893711832
  H         8.3093978305        6.6606395264        7.3660160239
  H        11.9218644803        8.4698175696       11.6841994470
  H        11.9696568595       10.9616954376        9.4196636429
  C        14.5984130149       10.4774144363        5.4585951510
  H        20.2155550904        9.7532191324        8.2585421877
  H        10.8622366558        5.4132446040        9.8963828264
  H        15.1384898283       10.1020336158        4.5263745857
  H        13.4626952647       10.4693966667        5.2386517647
  H        14.8776355963       11.6012861845        5.5933723113
  H         9.3732156612        9.7894349041       10.6643651801
      57
 i =      504, time =      252.000, E =      -287.9679857693
  C        17.3692954673        9.9214094297        6.2117133248
  C        16.3530822817        9.7608072666        7.1669855771
  C        16.7701354834        9.6467637695        8.5286432224
  C        18.1209714650        9.6063259070        8.8845089637
  C        19.1696625655        9.7959532788        7.9186769860
  C        18.7485996544        9.8979168381        6.5765440686
  C        15.8099923204        9.2854997205        9.5114134369
  C        14.4959249854        9.3159194264        9.1361163336
  C        14.0102423841       10.0454862382        7.9180154799
  C        14.8768652114        9.6601601753        6.7100433753
  C        13.5684860919        8.8122354031       10.0873155593
  C        12.0672271891        8.8217166822        9.8336048688
  C        11.7008626896       10.0015071087        8.9519244817
  C        12.4640354079        9.9092453687        7.6023831951
  C        11.5678961800        7.4262250673        9.4443212071
  C        10.3829853330        7.3188910102        8.6484238406
  C         9.6066226290        8.5864896498        8.2924461888
  C        10.1538689791        9.9850973599        8.6543889890
  N         9.2693221879       10.4785534886        9.8801147493
  C         9.8066349722       11.7765091719       10.3982352640
  O        11.3366155535        8.9769682045       11.1047538608
  O        12.0619927400        6.4170691056        9.9503073718
  C         9.6981873131        6.0512316592        8.5794205320
  O         9.9169643019        5.2084207214        9.5825733663
  O         8.5443126606        8.5053008156        7.6654219535
  O        13.9029867379        8.3746505251       11.2449799081
  O        14.4730499224        8.3147164683        6.3730147373
  O        16.1372436830        8.8395968746       10.7160973861
  O        18.5631152494        9.3743236531       10.1354288685
  N         8.7433447630        5.7637142364        7.7286820814
  C         7.8282957779       10.4739510349        9.4506660545
  H        17.1062567198        9.9305212565        5.1399976998
  H        19.5172865251        9.9259607419        5.7434793961
  H         9.8257203091       10.5782485478        7.7317894915
  H        15.0433862545        7.6545912890        6.7448884691
  H        14.1511874403       11.1386106224        8.0531743182
  H        12.2200584967       10.7069165464        6.9174783635
  H        12.2615540037        9.0043819822        6.9946765319
  H        17.7127476614        9.1223487435       10.6586088897
  H        15.2075506151        8.4781499460       11.2334126182
  H         7.4086865868       11.4144604361        9.8472896369
  H         7.8497721936       10.3435546806        8.3869958571
  H         7.2100411720        9.6216381097        9.8329606034
  H        10.7350422099       11.6129199179       10.9204209418
  H         9.8172354143       12.4927789171        9.5681611168
  H         9.0013538787       12.1388302149       11.0634097548
  H         8.2679109541        4.8892869809        7.5874478265
  H         8.3209035245        6.6494386435        7.3575411334
  H        11.9361258807        8.4792638867       11.6861146181
  H        11.9800526748       10.9639871441        9.4162247523
  C        14.5984029987       10.4816336556        5.4591519402
  H        20.2118410239        9.7578364224        8.2608112869
  H        10.8564910969        5.4140245561        9.9078233831
  H        15.1286428531       10.1087380301        4.5321322663
  H        13.4806785699       10.4648418489        5.2409473213
  H        14.8689012419       11.6057103662        5.5996354324
  H         9.3651912741        9.7806097864       10.6739240235
      57
 i =      505, time =      252.500, E =      -287.9705997052
  C        17.3660356420        9.9187482112        6.2121363795
  C        16.3514370860        9.7595382758        7.1652079858
  C        16.7705007625        9.6423702004        8.5276334497
  C        18.1207512175        9.6084121583        8.8827910677
  C        19.1676064523        9.7980661223        7.9184661927
  C        18.7459692838        9.8964716655        6.5749131780
  C        15.8133447920        9.2843023758        9.5072108504
  C        14.4965076907        9.3171697514        9.1378082443
  C        14.0140170812       10.0418856402        7.9155397376
  C        14.8763586696        9.6601120713        6.7124755315
  C        13.5714878039        8.8130974165       10.0856629285
  C        12.0659979425        8.8236846638        9.8347433666
  C        11.7001027565       10.0006117616        8.9512868127
  C        12.4670358428        9.9104452615        7.5995470394
  C        11.5681752555        7.4250017909        9.4434499773
  C        10.3865091118        7.3199512783        8.6477612220
  C         9.6066606405        8.5852676070        8.2902118256
  C        10.1541546175        9.9841981591        8.6531615479
  N         9.2683297185       10.4769155985        9.8817925783
  C         9.8072211235       11.7747670737       10.3987152549
  O        11.3357439288        8.9765084403       11.1039510433
  O        12.0607771241        6.4196331595        9.9495339691
  C         9.6982360651        6.0518971713        8.5785626645
  O         9.9167188471        5.2076595914        9.5858566032
  O         8.5434061335        8.5069957488        7.6697219405
  O        13.9064190205        8.3746092269       11.2449155199
  O        14.4694433191        8.3138173240        6.3719853274
  O        16.1335487211        8.8410857820       10.7163158354
  O        18.5626471937        9.3757114285       10.1359763411
  N         8.7432737927        5.7631184312        7.7257063722
  C         7.8311291234       10.4732872969        9.4456159880
  H        17.1110998321        9.9236341094        5.1436104084
  H        19.5203507276        9.9196966965        5.7419343587
  H         9.8292592493       10.5772238195        7.7241340846
  H        15.0411004492        7.6463961275        6.7563450030
  H        14.1577295214       11.1473590631        8.0506828395
  H        12.2209508459       10.7193020383        6.9285865840
  H        12.2614529501        9.0096588729        7.0018781831
  H        17.7378129065        9.1311115784       10.6529469259
  H        15.2002581021        8.4840145934       11.2309463273
  H         7.4141486998       11.4154367498        9.8419154529
  H         7.8557936902       10.3496366700        8.3713483382
  H         7.2256701411        9.6193664602        9.8306016903
  H        10.7370028596       11.6145205816       10.9403331176
  H         9.8212121329       12.4959284466        9.5683775200
  H         8.9976003413       12.1474901457       11.0608861904
  H         8.2864354381        4.8949989418        7.5868318633
  H         8.3330624606        6.6367181252        7.3482973031
  H        11.9508336293        8.4883252821       11.6901468257
  H        11.9905059127       10.9653047502        9.4129576623
  C        14.5982544161       10.4862611166        5.4595497588
  H        20.2071934616        9.7625330635        8.2624520259
  H        10.8515963451        5.4155522222        9.9198749059
  H        15.1175278653       10.1160401980        4.5403774736
  H        13.5017796473       10.4600005175        5.2434022427
  H        14.8593777368       11.6058556088        5.6055396933
  H         9.3582232004        9.7729487868       10.6813047309
      57
 i =      506, time =      253.000, E =      -287.9715982712
  C        17.3628194213        9.9159901489        6.2125636286
  C        16.3499764946        9.7583299774        7.1632341310
  C        16.7708517256        9.6379253071        8.5266061563
  C        18.1210687049        9.6105728615        8.8809694906
  C        19.1652442204        9.8001281392        7.9181156341
  C        18.7435557889        9.8950540237        6.5732374509
  C        15.8166680591        9.2830429392        9.5030877460
  C        14.4964580447        9.3183879714        9.1396403472
  C        14.0176228117       10.0385410433        7.9129451484
  C        14.8759666744        9.6599958323        6.7149375802
  C        13.5744792809        8.8140445514       10.0839962467
  C        12.0647802062        8.8257091650        9.8359720182
  C        11.6990926182        9.9997168347        8.9503349715
  C        12.4702518650        9.9115523429        7.5968749300
  C        11.5681843806        7.4238977772        9.4423649553
  C        10.3897049888        7.3215974509        8.6469544601
  C         9.6071564298        8.5834785447        8.2880425629
  C        10.1544366572        9.9832393462        8.6519271978
  N         9.2675270044       10.4750132111        9.8834763977
  C         9.8074091765       11.7731441748       10.3992160986
  O        11.3349882449        8.9761154074       11.1030984128
  O        12.0597774887        6.4220079899        9.9489264589
  C         9.6984232100        6.0525097408        8.5781159629
  O         9.9164493352        5.2067872520        9.5889565426
  O         8.5423541750        8.5087141434        7.6739038612
  O        13.9098037091        8.3744739448       11.2449232537
  O        14.4658841332        8.3129228985        6.3708779036
  O        16.1300334135        8.8425605145       10.7165379009
  O        18.5620856018        9.3770836313       10.1365307586
  N         8.7431893298        5.7629054577        7.7226035098
  C         7.8337984128       10.4727678884        9.4407478383
  H        17.1162231520        9.9171314099        5.1482443911
  H        19.5210174675        9.9137370970        5.7430797738
  H         9.8342176105       10.5759283891        7.7201927111
  H        15.0399925236        7.6377208912        6.7685346404
  H        14.1645492108       11.1547677239        8.0487522163
  H        12.2210462113       10.7332383028        6.9394961905
  H        12.2614501098        9.0144620760        7.0102631521
  H        17.7639246462        9.1398333372       10.6479573548
  H        15.1924922016        8.4907890617       11.2273669608
  H         7.4190042182       11.4157022479        9.8353071106
  H         7.8604592478       10.3568840711        8.3550023727
  H         7.2429996394        9.6180409875        9.8284873460
  H        10.7391367519       11.6163324185       10.9599228364
  H         9.8263835916       12.4986566077        9.5687966419
  H         8.9953526405       12.1560292283       11.0587774618
  H         8.3038246215        4.8979091579        7.5872251735
  H         8.3452394330        6.6233754257        7.3379995806
  H        11.9653469192        8.4973096053       11.6957758322
  H        12.0006950882       10.9654370873        9.4098326945
  C        14.5980242349       10.4912288941        5.4598680102
  H        20.2018214107        9.7672557255        8.2634593076
  H        10.8476095364        5.4178393961        9.9322985178
  H        15.1058156024       10.1236473232        4.5504014349
  H        13.5243750271       10.4549678034        5.2458093212
  H        14.8493142524       11.6019954641        5.6110055318
  H         9.3524170591        9.7669272004       10.6859972583
      57
 i =      507, time =      253.500, E =      -287.9707791650
  C        17.3596674089        9.9131239548        6.2130085709
  C        16.3486894562        9.7571676228        7.1610847511
  C        16.7712077782        9.6334226168        8.5255259350
  C        18.1219064841        9.6128088154        8.8790505346
  C        19.1625613826        9.8021523570        7.9176129469
  C        18.7413482177        9.8936537586        6.5715254263
  C        15.8199405413        9.2816960404        9.4990890786
  C        14.4958042867        9.3195870430        9.1415867065
  C        14.0210605951       10.0355053500        7.9102555080
  C        14.8756937871        9.6598065309        6.7174052642
  C        13.5774434448        8.8150745505       10.0823303736
  C        12.0635849479        8.8277834696        9.8372832590
  C        11.6978569693        9.9988372722        8.9490735511
  C        12.4736874422        9.9126234276        7.5943946083
  C        11.5679313518        7.4229579188        9.4410624650
  C        10.3925547592        7.3238023543        8.6459794300
  C         9.6081277955        8.5811380348        8.2859493132
  C        10.1547310815        9.9822180920        8.6506829991
  N         9.2669227696       10.4728367351        9.8851753933
  C         9.8072441055       11.7716494067       10.3997847597
  O        11.3343815796        8.9757618444       11.1022302632
  O        12.0589997806        6.4241776220        9.9484967204
  C         9.6987654089        6.0530703210        8.5780870251
  O         9.9161420865        5.2058147656        9.5918762947
  O         8.5411423140        8.5104536276        7.6779838491
  O        13.9131364504        8.3742466219       11.2449964427
  O        14.4624176035        8.3119673263        6.3697204066
  O        16.1266943826        8.8440351206       10.7167425469
  O        18.5615547298        9.3784864281       10.1370100176
  N         8.7431920253        5.7630891078        7.7194293655
  C         7.8363399882       10.4724101484        9.4359660737
  H        17.1214386998        9.9110052056        5.1534629119
  H        19.5192399366        9.9080821369        5.7468700045
  H         9.8405425643       10.5743585532        7.7200209926
  H        15.0391675414        7.6295289722        6.7809246967
  H        14.1715678458       11.1602147106        8.0472961814
  H        12.2204270331       10.7485042051        6.9502272535
  H        12.2614458533        9.0184284600        7.0193599127
  H        17.7892470451        9.1479925244       10.6448233216
  H        15.1842940478        8.4984306165       11.2227369828
  H         7.4231864339       11.4152638593        9.8275198207
  H         7.8637819909       10.3653024147        8.3387993754
  H         7.2617093437        9.6174160056        9.8265978696
  H        10.7407758789       11.6184107617       10.9787632051
  H         9.8328065581       12.5007582197        9.5695449719
  H         8.9946958617       12.1643131759       11.0569077482
  H         8.3194727418        4.8968365763        7.5883515802
  H         8.3569469267        6.6102304493        7.3261614375
  H        11.9791914832        8.5066685186       11.7024771332
  H        12.0104636963       10.9642478019        9.4067912021
  C        14.5977802225       10.4965244437        5.4602070006
  H        20.1959084993        9.7720198896        8.2638673626
  H        10.8444549943        5.4209103127        9.9450051495
  H        15.0941059030       10.1313099567        4.5614593030
  H        13.5468706521       10.4497397566        5.2479491431
  H        14.8388660974       11.5946450235        5.6160744658
  H         9.3477787111        9.7627529326       10.6877819485
      57
 i =      508, time =      254.000, E =      -287.9687935839
  C        17.3566312626        9.9101645645        6.2134840458
  C        16.3475755123        9.7560465012        7.1588017668
  C        16.7715871363        9.6288959400        8.5243674973
  C        18.1232327061        9.6150991145        8.8770623848
  C        19.1595692572        9.8041336661        7.9169486264
  C        18.7393411906        9.8922734491        6.5698134583
  C        15.8231084676        9.2802504234        9.4952912698
  C        14.4945861169        9.3207696788        9.1436031781
  C        14.0242990010       10.0328460462        7.9075198232
  C        14.8755467913        9.6595410513        6.7198304746
  C        13.5803327383        8.8161747028       10.0806966216
  C        12.0624332784        8.8298814149        9.8386576163
  C        11.6964312391        9.9979901010        8.9475195503
  C        12.4773122611        9.9137148265        7.5921492605
  C        11.5674293991        7.4222319990        9.4395533817
  C        10.3950167848        7.3265167805        8.6448232186
  C         9.6095765578        8.5782846962        8.2839579848
  C        10.1550555698        9.9811327578        8.6494487004
  N         9.2665297836       10.4704083810        9.8868702532
  C         9.8067740498       11.7703015138       10.4004594058
  O        11.3339615321        8.9754272200       11.1013881784
  O        12.0584540818        6.4261097395        9.9482581277
  C         9.6992709716        6.0535770419        8.5784781053
  O         9.9157917533        5.2047618019        9.5945946194
  O         8.5397704117        8.5121969296        7.6819403111
  O        13.9163828907        8.3739319838       11.2451274278
  O        14.4591137287        8.3108997202        6.3685494131
  O        16.1235596992        8.8455110402       10.7169067373
  O        18.5612003616        9.3799583103       10.1373142033
  N         8.7433639562        5.7636458419        7.7162666867
  C         7.8387722422       10.4722367411        9.4312195123
  H        17.1265050349        9.9053004674        5.1587277762
  H        19.5151398848        9.9027870478        5.7530673933
  H         9.8480705061       10.5726067605        7.7235250510
  H        15.0378296150        7.6227591988        6.7928994444
  H        14.1786589699       11.1631859554        8.0462554464
  H        12.2192136365       10.7646237541        6.9607689468
  H        12.2613401012        9.0211703683        7.0286140503
  H        17.8114545106        9.1549242960       10.6449330780
  H        15.1757738394        8.5068076163       11.2172015202
  H         7.4265781887       11.4141902493        9.8187178168
  H         7.8657598622       10.3747909225        8.3236713679
  H         7.2812617836        9.6171801049        9.8249586664
  H        10.7413123317       11.6207722484       10.9962838852
  H         9.8404632881       12.5020405979        9.5707091497
  H         8.9956487670       12.1721617350       11.0551634231
  H         8.3328989752        4.8910831091        7.5900022352
  H         8.3676103453        6.5982445823        7.3123760670
  H        11.9917807160        8.5167280020       11.7096695783
  H        12.0195819127       10.9616737044        9.4038260590
  C        14.5975999204       10.5020739570        5.4606735350
  H        20.1897185664        9.7767980134        8.2637157126
  H        10.8420280204        5.4247490812        9.9577626590
  H        15.0831657613       10.1386611747        4.5725942871
  H        13.5672841838       10.4443242255        5.2495468177
  H        14.8283260949       11.5846243519        5.6207803879
  H         9.3443583814        9.7605190930       10.6865988128
      57
 i =      509, time =      254.500, E =      -287.9669625708
  C        17.3537296233        9.9070954948        6.2140079736
  C        16.3466196795        9.7549488845        7.1564042669
  C        16.7720131132        9.6243291334        8.5230944767
  C        18.1250196648        9.6174458580        8.8750173076
  C        19.1562519442        9.8060892259        7.9161056411
  C        18.7374918585        9.8909005900        6.5681311011
  C        15.8261524036        9.2786820107        9.4917222199
  C        14.4928388863        9.3219520126        9.1456667192
  C        14.0273424739       10.0305853692        7.9047578040
  C        14.8755292581        9.6591934545        6.7221906943
  C        13.5831282660        8.8173426969       10.0791092989
  C        12.0613327840        8.8319991942        9.8400898726
  C        11.6948357821        9.9971765902        8.9456760739
  C        12.4811307623        9.9148975570        7.5901481952
  C        11.5666915140        7.4217550356        9.4378365851
  C        10.3970821884        7.3297156769        8.6434642801
  C         9.6115094080        8.5749315345        8.2820678596
  C        10.1554349579        9.9799623047        8.6482417343
  N         9.2663537985       10.4677375546        9.8885474206
  C         9.8060429632       11.7690992219       10.4012789720
  O        11.3337556506        8.9750926656       11.1006005160
  O        12.0581394877        6.4277991012        9.9482172079
  C         9.6999476764        6.0540359942        8.5792885865
  O         9.9153941996        5.2036370351        9.5971231800
  O         8.5382299288        8.5139465190        7.6857913203
  O        13.9195455407        8.3735326724       11.2453092785
  O        14.4559945169        8.3096701289        6.3673839275
  O        16.1206227622        8.8470065142       10.7170099584
  O        18.5611572039        9.3815515560       10.1373487244
  N         8.7437607589        5.7645155952        7.7131555975
  C         7.8411439274       10.4722678729        9.4264111940
  H        17.1312421381        9.8999936109        5.1635431396
  H        19.5089643964        9.8978478580        5.7613287823
  H         9.8566595564       10.5708286981        7.7304714599
  H        15.0353277047        7.6180859783        6.8040572599
  H        14.1857902978       11.1633810164        8.0455704954
  H        12.2175413581       10.7812065887        6.9712672773
  H        12.2610433323        9.0223954084        7.0376048468
  H        17.8285964217        9.1600862072       10.6495982826
  H        15.1669453802        8.5158577129       11.2108902670
  H         7.4290965282       11.4125928709        9.8090105764
  H         7.8664407541       10.3853128743        8.3102628597
  H         7.3012939221        9.6169686552        9.8235946105
  H        10.7402645166       11.6234325290       11.0121683580
  H         9.8493949945       12.5023680179        9.5723479367
  H         8.9981537155       12.1795172394       11.0534572738
  H         8.3441077774        4.8805627611        7.5920820077
  H         8.3768569727        6.5881497283        7.2961308051
  H        12.0027356862        8.5278465441       11.7168986998
  H        12.0279433797       10.9577017780        9.4009234971
  C        14.5975554856       10.5078471111        5.4613794399
  H        20.1834603335        9.7816155302        8.2630503657
  H        10.8401481225        5.4293643895        9.9704546873
  H        15.0736521567       10.1453948861        4.5829248713
  H        13.5838545690       10.4386345365        5.2503398451
  H        14.8179100853       11.5729058730        5.6252545488
  H         9.3421586634        9.7601287650       10.6825700834
      57
 i =      510, time =      255.000, E =      -287.9666173441
  C        17.3510112812        9.9039318335        6.2145892302
  C        16.3458165391        9.7538679621        7.1539364866
  C        16.7725046750        9.6197523158        8.5216851291
  C        18.1272163227        9.6198252603        8.8729544579
  C        19.1526317776        9.8080162428        7.9150736430
  C        18.7357632797        9.8895372027        6.5665369509
  C        15.8290203323        9.2769855338        9.4884399208
  C        14.4906186199        9.3231381382        9.1477330397
  C        14.0301624084       10.0287568650        7.9020175378
  C        14.8756446312        9.6587606714        6.7244380072
  C        13.5857787023        8.8185632872       10.0776003343
  C        12.0603019994        8.8341108428        9.8415595798
  C        11.6931057656        9.9964000447        8.9435649869
  C        12.4851047062        9.9162265403        7.5884143113
  C        11.5657410199        7.4215618644        9.4359312177
  C        10.3987230546        7.3333412408        8.6418975595
  C         9.6139069849        8.5711266877        8.2802936870
  C        10.1558938518        9.9786892884        8.6471036384
  N         9.2664021661       10.4648724212        9.8901630180
  C         9.8050981363       11.7680494746       10.4022670089
  O        11.3337882254        8.9747493287       11.0998989705
  O        12.0580558166        6.4292272693        9.9483786208
  C         9.7007905401        6.0544500318        8.5805049567
  O         9.9149530827        5.2024599150        9.5994490316
  O         8.5365321012        8.5156872730        7.6895205343
  O        13.9225950619        8.3730558804       11.2455331263
  O        14.4531020444        8.3082553180        6.3662482754
  O        16.1179090647        8.8485248619       10.7170317029
  O        18.5615224641        9.3832903463       10.1370419445
  N         8.7444039424        5.7655982229        7.7101552073
  C         7.8434794819       10.4725229983        9.4215044212
  H        17.1354365300        9.8951145494        5.1673942128
  H        19.5011707271        9.8933125123        5.7710791929
  H         9.8660318919       10.5692817171        7.7404143759
  H        15.0312207680        7.6160160007        6.8139910075
  H        14.1928738574       11.1606511529        8.0452048328
  H        12.2155754617       10.7976440942        6.9817732954
  H        12.2604927210        9.0218974122        7.0458855617
  H        17.8391691379        9.1630735068       10.6596719239
  H        15.1578997376        8.5254095841       11.2040343932
  H         7.4306248863       11.4106370444        9.7986336081
  H         7.8658810154       10.3966970107        8.2992106093
  H         7.3212278482        9.6164042728        9.8225521961
  H        10.7372907819       11.6263541917       11.0260049450
  H         9.8595407757       12.5016394791        9.5744640812
  H         9.0020564537       12.1862811731       11.0517670749
  H         8.3532937380        4.8659676985        7.5945738878
  H         8.3843599736        6.5805472628        7.2771876167
  H        12.0116500035        8.5401825046       11.7237194719
  H        12.0353743216       10.9524260262        9.3981276619
  C        14.5977009509       10.5137360162        5.4624186100
  H        20.1773997578        9.7864493302        8.2619204010
  H        10.8386307720        5.4347075505        9.9828197914
  H        15.0662806638       10.1511509518        4.5915077222
  H        13.5948767334       10.4326190808        5.2500898700
  H        14.8079713782       11.5608073859        5.6296265571
  H         9.3412070784        9.7613411950       10.6760242529
      57
 i =      511, time =      255.500, E =      -287.9682524832
  C        17.3485197652        9.9006883575        6.2152285768
  C        16.3451580757        9.7527958288        7.1514425559
  C        16.7730795032        9.6151925062        8.5201214750
  C        18.1297619186        9.6222129156        8.8709162988
  C        19.1487391244        9.8099134542        7.9138433347
  C        18.7341040037        9.8881849671        6.5650978840
  C        15.8316645736        9.2751596068        9.4854894086
  C        14.4879888709        9.3243325660        9.1497590881
  C        14.0327334214       10.0273752909        7.8993449062
  C        14.8758938315        9.6582394772        6.7265267387
  C        13.5882330303        8.8198203606       10.0762005475
  C        12.0593576062        8.8361913601        9.8430458955
  C        11.6912756192        9.9956567925        8.9412108345
  C        12.4891921051        9.9177446886        7.5869587925
  C        11.5646067877        7.4216769802        9.4338609950
  C        10.3999215226        7.3373308911        8.6401230172
  C         9.6167364452        8.5669241254        8.2786432405
  C        10.1564594916        9.9772891204        8.6460850704
  N         9.2666787898       10.4618738298        9.8916622248
  C         9.8039843669       11.7671524725       10.4034373904
  O        11.3340735288        8.9743949303       11.0993076061
  O        12.0581967617        6.4303842351        9.9487415473
  C         9.7017877494        6.0548235412        8.5821052559
  O         9.9144751791        5.2012502711        9.6015640077
  O         8.5346947285        8.5174052807        7.6931167347
  O        13.9255063993        8.3725099789       11.2457897008
  O        14.4504611045        8.3066490879        6.3651583936
  O        16.1154411429        8.8500702642       10.7169546764
  O        18.5623235552        9.3851773927       10.1363721346
  N         8.7452847952        5.7667781057        7.7073049357
  C         7.8458018796       10.4730153001        9.4164754133
  H        17.1389112304        9.8906839008        5.1698624948
  H        19.4923721415        9.8892199020        5.7815941510
  H         9.8758600650       10.5683000097        7.7527337036
  H        15.0252775043        7.6167930095        6.8224406754
  H        14.1998441448       11.1550398160        8.0451333079
  H        12.2134862835       10.8133290495        6.9923305979
  H        12.2596643992        9.0196323798        7.0531163254
  H        17.8427997174        9.1638328004       10.6751900971
  H        15.1487143258        8.5352773822       11.1969000423
  H         7.4310607636       11.4085164469        9.7878479202
  H         7.8641718699       10.4087428887        8.2909459872
  H         7.3405226137        9.6151393496        9.8218638697
  H        10.7322148236       11.6294714945       11.0375044152
  H         9.8708180324       12.4998076862        9.5770156747
  H         9.0071167331       12.1924028681       11.0501136462
  H         8.3608959544        4.8485629024        7.5975225133
  H         8.3900071016        6.5756598939        7.2555192536
  H        12.0182501042        8.5537947551       11.7297975802
  H        12.0417394844       10.9460215447        9.3955070984
  C        14.5980526191       10.5196142225        5.4638561173
  H        20.1717714043        9.7912799617        8.2603712726
  H        10.8372764477        5.4407125055        9.9946022134
  H        15.0616229213       10.1556501577        4.5975848864
  H        13.5992457288       10.4262331619        5.2486570354
  H        14.7988636699       11.5498181506        5.6340692025
  H         9.3415139886        9.7637413629       10.6674902395
      57
 i =      512, time =      256.000, E =      -287.9711877370
  C        17.3462578610        9.8973322991        6.2159244243
  C        16.3446256756        9.7517083117        7.1489295183
  C        16.7737614744        9.6106082384        8.5183664927
  C        18.1326274508        9.6246182897        8.8689194691
  C        19.1445557475        9.8118080716        7.9123877494
  C        18.7324279197        9.8868261192        6.5638662230
  C        15.8340790900        9.2731796563        9.4828626598
  C        14.4849779196        9.3255570767        9.1517324732
  C        14.0350684125       10.0264203305        7.8967448311
  C        14.8762797423        9.6576187774        6.7284431413
  C        13.5904750727        8.8211154419       10.0749200867
  C        12.0585014768        8.8382464772        9.8445490274
  C        11.6893516525        9.9949262060        8.9386047868
  C        12.4934071148        9.9195003587        7.5857629918
  C        11.5633048924        7.4221179582        9.4316229610
  C        10.4006836980        7.3416778907        8.6381187890
  C         9.6199970599        8.5623203335        8.2770946631
  C        10.1571690321        9.9757099925        8.6452307244
  N         9.2671899391       10.4587696661        9.8930014234
  C         9.8027247414       11.7663895781       10.4048114571
  O        11.3346210885        8.9740285168       11.0988342625
  O        12.0585538387        6.4312844652        9.9493065347
  C         9.7029360011        6.0551672140        8.5840843750
  O         9.9139620174        5.2000100766        9.6034930750
  O         8.5327081865        8.5191121041        7.6966238368
  O        13.9282995912        8.3718959656       11.2460734551
  O        14.4480433118        8.3048380765        6.3641056559
  O        16.1132047029        8.8516694709       10.7167631756
  O        18.5635260456        9.3872194582       10.1353646031
  N         8.7463860542        5.7679644741        7.7045833410
  C         7.8481630913       10.4737579358        9.4112441112
  H        17.1415808714        9.8866539968        5.1707008281
  H        19.4831733434        9.8855432992        5.7921929749
  H         9.8859235321       10.5682738382        7.7668517405
  H        15.0173825538        7.6204225840        6.8294196252
  H        14.2067586714       11.1466792569        8.0453449003
  H        12.2114065072       10.8279163523        7.0031070804
  H        12.2585688938        9.0156975825        7.0591788301
  H        17.8403496746        9.1626923626       10.6954950887
  H        15.1393211230        8.5454094972       11.1896736408
  H         7.4303209919       11.4064013198        9.7767720308
  H         7.8614033999       10.4214064676        8.2855839232
  H         7.3589796998        9.6128819595        9.8215208026
  H        10.7249433598       11.6327384686       11.0466594662
  H         9.8832964305       12.4968451059        9.5799585519
  H         9.0130987789       12.1979628940       11.0485336011
  H         8.3675720805        4.8296725247        7.6010412273
  H         8.3939890048        6.5732197632        7.2310324449
  H        12.0224842850        8.5688477740       11.7350070057
  H        12.0470272383       10.9386372845        9.3931161932
  C        14.5985843936       10.5254237008        5.4657390265
  H        20.1666815337        9.7961608988        8.2584128902
  H        10.8358739784        5.4473890706       10.0057290431
  H        15.0599894611       10.1588018348        4.6007709489
  H        13.5967024621       10.4193852051        5.2460159651
  H        14.7907877509       11.5413252555        5.6388447301
  H         9.3430875716        9.7668013212       10.6575363499
      57
 i =      513, time =      256.500, E =      -287.9740498490
  C        17.3442806026        9.8939115294        6.2166447699
  C        16.3442145944        9.7506071298        7.1464647219
  C        16.7745561443        9.6060678073        8.5164288711
  C        18.1357126261        9.6269917300        8.8670315627
  C        19.1401714361        9.8136815916        7.9107146563
  C        18.7306835830        9.8854764340        6.5629282278
  C        15.8362004942        9.2710715157        9.4806089121
  C        14.4816858697        9.3268033811        9.1535935550
  C        14.0371217072       10.0258846157        7.8942840524
  C        14.8767953502        9.6569015695        6.7301269101
  C        13.5924314571        8.8224183507       10.0738008790
  C        12.0577563439        8.8402319425        9.8460319067
  C        11.6873847716        9.9942003967        8.9358001755
  C        12.4976590755        9.9214820726        7.5848329007
  C        11.5618852364        7.4228860190        9.4292707479
  C        10.4009994683        7.3462702465        8.6359139259
  C         9.6236029168        8.5574251587        8.2756596918
  C        10.1580442319        9.9739318056        8.6446132456
  N         9.2679301286       10.4556715978        9.8940941780
  C         9.8013652980       11.7657570643       10.4063691670
  O        11.3354204251        8.9736640116       11.0984920264
  O        12.0591078108        6.4319241392        9.9500586494
  C         9.7041995918        6.0554834667        8.5863860247
  O         9.9134280776        5.1987705378        9.6052139828
  O         8.5306138101        8.5207774225        7.7000014491
  O        13.9309278248        8.3712295560       11.2463723827
  O        14.4458676135        8.3028665869        6.3630984095
  O        16.1112417069        8.8533105301       10.7164480099
  O        18.5650178323        9.3893574798       10.1341113531
  N         8.7476534138        5.7690606114        7.7020190750
  C         7.8505502905       10.4747391334        9.4058758976
  H        17.1433333010        9.8830769849        5.1697928352
  H        19.4744713066        9.8823435611        5.8018791275
  H         9.8957372040       10.5696533141        7.7817634023
  H        15.0077908926        7.6266058622        6.8349135230
  H        14.2135276664       11.1360466833        8.0458425394
  H        12.2095043227       10.8407579022        7.0139671924
  H        12.2572903458        9.0104440908        7.0639106689
  H        17.8335122655        9.1602575363       10.7187533390
  H        15.1298701190        8.5555024662       11.1827337514
  H         7.4283495228       11.4045028690        9.7657996129
  H         7.8577448845       10.4343260119        8.2831986039
  H         7.3760182857        9.6094984716        9.8214775562
  H        10.7156955051       11.6360061927       11.0533341640
  H         9.8967429478       12.4928285469        9.5831459886
  H         9.0195709993       12.2029395713       11.0471355552
  H         8.3738060243        4.8111347704        7.6051546236
  H         8.3965806502        6.5726599135        7.2044680813
  H        12.0243041460        8.5850651074       11.7392126584
  H        12.0511162507       10.9306506811        9.3910903080
  C        14.5992135954       10.5309549314        5.4680287641
  H        20.1623068651        9.8010291087        8.2560815019
  H        10.8342710052        5.4545807313       10.0158683818
  H        15.0615251278       10.1605828743        4.6009314030
  H        13.5878134553       10.4122262255        5.2423430589
  H        14.7840979776       11.5368369360        5.6440971227
  H         9.3459039580        9.7697988145       10.6470984950
      57
 i =      514, time =      257.000, E =      -287.9757463194
  C        17.3425978343        9.8904155943        6.2173553437
  C        16.3439107753        9.7494749424        7.1440701576
  C        16.7754773651        9.6015581851        8.5142921827
  C        18.1389645339        9.6293252625        8.8652855550
  C        19.1356121552        9.8155487619        7.9088090234
  C        18.7287916892        9.8841286388        6.5623429671
  C        15.8380121519        9.2688298633        9.4787231080
  C        14.4781606438        9.3280835915        9.1553189706
  C        14.0388891614       10.0257301189        7.8919809938
  C        14.8774380774        9.6560800233        6.7315538706
  C        13.5940685671        8.8237212514       10.0728612745
  C        12.0571290454        8.8421396670        9.8474832535
  C        11.6853911560        9.9934549396        8.9328063464
  C        12.5019284575        9.9236894214        7.5841488054
  C        11.5603777989        7.4239815625        9.4268220754
  C        10.4008791158        7.3510683892        8.6335061785
  C         9.6275151480        8.5522738975        8.2743193853
  C        10.1591174901        9.9719057756        8.6442901402
  N         9.2689012259       10.4526421583        9.8948739284
  C         9.7999225755       11.7652340492       10.4081044385
  O        11.3364613490        8.9733141364       11.0982775187
  O        12.0598417594        6.4323217117        9.9509887190
  C         9.7055598436        6.0557805277        8.5889833270
  O         9.9128783025        5.1975407018        9.6067390884
  O         8.5284208423        8.5224005178        7.7032719564
  O        13.9333952038        8.3705160208       11.2466797274
  O        14.4438985543        8.3007629389        6.3621173370
  O        16.1095546442        8.8550084878       10.7160000714
  O        18.5666888285        9.3915605908       10.1327084902
  N         8.7490483504        5.7700197202        7.6995801306
  C         7.8529822915       10.4759497472        9.4003671619
  H        17.1441507976        9.8799330574        5.1672153761
  H        19.4669931884        9.8796116209        5.8098670631
  H         9.9049940272       10.5728971769        7.7966765391
  H        14.9968068563        7.6348748620        6.8391908504
  H        14.2202043236       11.1236355280        8.0466500227
  H        12.2078887536       10.8515526339        7.0249129309
  H        12.2559389621        9.0043020847        7.0673560640
  H        17.8242226547        9.1572135623       10.7431440906
  H        15.1203439149        8.5654276223       11.1763367737
  H         7.4251075882       11.4029635966        9.7551287990
  H         7.8533359445       10.4473515814        8.2835681045
  H         7.3914651734        9.6049576105        9.8216223204
  H        10.7047144315       11.6391604400       11.0576704029
  H         9.9111333949       12.4878199504        9.5864575284
  H         9.0261665217       12.2074400073       11.0460206722
  H         8.3801142538        4.7943113376        7.6099162863
  H         8.3982619206        6.5731141549        7.1763701746
  H        12.0238644185        8.6023552239       11.7424980743
  H        12.0540045732       10.9223515854        9.3895360958
  C        14.5998374074       10.5361071435        5.4706796317
  H        20.1586693165        9.8059079841        8.2533601019
  H        10.8323248676        5.4622377182       10.0249072652
  H        15.0661028695       10.1611911482        4.5983566886
  H        13.5737903798       10.4048797134        5.2378943752
  H        14.7789165263       11.5373811122        5.6500064163
  H         9.3499587694        9.7719950075       10.6370149814
      57
 i =      515, time =      257.500, E =      -287.9758110368
  C        17.3412368714        9.8868826672        6.2179993603
  C        16.3437052198        9.7483101368        7.1417991935
  C        16.7765225509        9.5971275898        8.5119755792
  C        18.1422846301        9.6315785799        8.8637374411
  C        19.1309747230        9.8173983228        7.9066859905
  C        18.7267092337        9.8827948260        6.5621632510
  C        15.8394770660        9.2664835858        9.4772187006
  C        14.4744976826        9.3293907458        9.1568638962
  C        14.0403426286       10.0259085617        7.8898825461
  C        14.8781943422        9.6551584172        6.7326830516
  C        13.5953314276        8.8249985259       10.0721307839
  C        12.0566343676        8.8439354472        9.8488714105
  C        11.6834136317        9.9926735773        8.9296753151
  C        12.5061356985        9.9260745528        7.5836986150
  C        11.5588354266        7.4253821526        9.4243311942
  C        10.4003410072        7.3559628647        8.6309310545
  C         9.6316323849        8.5469792249        8.2730690317
  C        10.1604020158        9.9696150641        8.6443161213
  N         9.2700906501       10.4497841645        9.8952666930
  C         9.7984239215       11.7648043287       10.4099775404
  O        11.3377102402        8.9730010589       11.0981822529
  O        12.0607254819        6.4324954170        9.9520711266
  C         9.7069754171        6.0560625301        8.5918085322
  O         9.9123245413        5.1963459107        9.6080595749
  O         8.5261711105        8.5239577348        7.7064135043
  O        13.9356732315        8.3697704207       11.2469852572
  O        14.4421179363        8.2985991069        6.3611474675
  O        16.1081689874        8.8567541243       10.7154191003
  O        18.5684141698        9.3937691354       10.1312702029
  N         8.7505173611        5.7708089597        7.6972616021
  C         7.8554344020       10.4773546070        9.3948134311
  H        17.1440479283        9.8772451553        5.1632440640
  H        19.4614619294        9.8773726224        5.8153853543
  H         9.9132906087       10.5783719818        7.8106520595
  H        14.9850562860        7.6444356747        6.8426189702
  H        14.2267717023       11.1102567384        8.0477975773
  H        12.2066632790       10.8599581475        7.0357435284
  H        12.2546777566        8.9978862958        7.0695858612
  H        17.8143860167        9.1542445218       10.7665448535
  H        15.1108597245        8.5749212801       11.1708205393
  H         7.4206374714       11.4018976922        9.7450920614
  H         7.8483889620       10.4601515648        8.2862718629
  H         7.4050199370        9.5994389210        9.8217784688
  H        10.6925371054       11.6420235657       11.0598659095
  H         9.9262381623       12.4819806186        9.5897105551
  H         9.0324093664       12.2115320633       11.0453132450
  H         8.3868062893        4.7805350741        7.6152761545
  H         8.3995518333        6.5735998067        7.1478206917
  H        12.0214552097        8.6203207592       11.7450312331
  H        12.0556720464       10.9141671213        9.3885876851
  C        14.6003374523       10.5407354318        5.4735821852
  H        20.1557749723        9.8107539983        8.2502493747
  H        10.8299641168        5.4701973786       10.0326380665
  H        15.0733250449       10.1609574936        4.5936834299
  H        13.5564500487       10.3976475016        5.2330624453
  H        14.7753202584       11.5434436317        5.6565823167
  H         9.3551810793        9.7726384473       10.6282422844
      57
 i =      516, time =      258.000, E =      -287.9743318917
  C        17.3401824106        9.8832623442        6.2185274517
  C        16.3435839948        9.7470822675        7.1396441277
  C        16.7777105525        9.5927108253        8.5094468966
  C        18.1456588716        9.6337692401        8.8624002033
  C        19.1262459689        9.8192655891        7.9043133042
  C        18.7243608925        9.8814539194        6.5624106133
  C        15.8406029821        9.2640055848        9.4760626945
  C        14.4706980176        9.3307490478        9.1582267688
  C        14.0414939470       10.0263628240        7.8879770941
  C        14.8790663415        9.6541196302        6.7335078135
  C        13.5962024027        8.8262574879       10.0716165860
  C        12.0562727322        8.8456316255        9.8502006077
  C        11.6814446247        9.9918203338        8.9263828206
  C        12.5103086270        9.9286352073        7.5834576403
  C        11.5572733887        7.4270914493        9.4217916643
  C        10.3994003904        7.3609626285        8.6281649989
  C         9.6359471317        8.5415276606        8.2718673046
  C        10.1619349858        9.9669975034        8.6447284916
  N         9.2715135992       10.4471174301        9.8952237196
  C         9.7968492143       11.7644392949       10.4119861105
  O        11.3391548367        8.9727422027       11.0981866460
  O        12.0617472955        6.4324742057        9.9533036654
  C         9.7084386336        6.0563410146        8.5948608014
  O         9.9117636892        5.1951809553        9.6092009189
  O         8.5238516441        8.5254646754        7.7094850703
  O        13.9377936865        8.3689890841       11.2472872501
  O        14.4404538540        8.2964038806        6.3601409103
  O        16.1070720907        8.8585800238       10.7146939344
  O        18.5701339264        9.3959857145       10.1298602574
  N         8.7520523801        5.7714375512        7.6949981975
  C         7.8579344091       10.4789451690        9.3891923056
  H        17.1430813049        9.8749633891        5.1581957977
  H        19.4582374759        9.8755894655        5.8180468123
  H         9.9205020329       10.5864493258        7.8232641467
  H        14.9730097010        7.6545541460        6.8458016662
  H        14.2334009342       11.0965141246        8.0493578168
  H        12.2058658691       10.8659817409        7.0464828285
  H        12.2536573030        8.9916973066        7.0707826128
  H        17.8052902897        9.1518416391       10.7876969196
  H        15.1013019614        8.5839709461       11.1663574066
  H         7.4149217080       11.4013253787        9.7357413910
  H         7.8430019257       10.4727257650        8.2907567859
  H         7.4168210095        9.5931251202        9.8217169378
  H        10.6795283887       11.6444760156       11.0603017081
  H         9.9421951484       12.4753512092        9.5928013373
  H         9.0379922844       12.2154009268       11.0451062163
  H         8.3942252204        4.7704469843        7.6212753077
  H         8.4009976220        6.5731793531        7.1192268738
  H        12.0174437904        8.6389628184       11.7471724400
  H        12.0561659556       10.9063165635        9.3883459818
  C        14.6006215130       10.5448588922        5.4766864309
  H        20.1534921852        9.8156463860        8.2466579523
  H        10.8271043454        5.4784888068       10.0390921597
  H        15.0828045219       10.1603106523        4.5876577878
  H        13.5373266041       10.3906927338        5.2281421568
  H        14.7731576139       11.5549687665        5.6638808735
  H         9.3616037407        9.7711306992       10.6213679396
      57
 i =      517, time =      258.500, E =      -287.9716363483
  C        17.3394356138        9.8795554515        6.2188743516
  C        16.3435383285        9.7457776061        7.1376287963
  C        16.7790421321        9.5883064389        8.5067122867
  C        18.1490263888        9.6358819127        8.8613072086
  C        19.1214845452        9.8211586172        7.9016934910
  C        18.7217246292        9.8801047517        6.5630823983
  C        15.8413781273        9.2614043993        9.4752410407
  C        14.4668120990        9.3321621293        9.1593854822
  C        14.0423326624       10.0270272553        7.8862814381
  C        14.8800438264        9.6529607285        6.7340066107
  C        13.5966456524        8.8274877557       10.0713349643
  C        12.0560521714        8.8472139232        9.8514547669
  C        11.6795058126        9.9908715196        8.9229513572
  C        12.5144152249        9.9313261546        7.5834119791
  C        11.5557301056        7.4290888427        9.4192347102
  C        10.3980843244        7.3660011347        8.6252251955
  C         9.6403856256        8.5359891480        8.2706885208
  C        10.1637280053        9.9640375255        8.6455445190
  N         9.2731699955       10.4446876230        9.8947071600
  C         9.7951892304       11.7641180904       10.4140938540
  O        11.3407581254        8.9725626555       11.0982659298
  O        12.0628813997        6.4322868806        9.9546670820
  C         9.7099189943        6.0566240093        8.5980955584
  O         9.9111994340        5.1940577320        9.6101674858
  O         8.5214833061        8.5269132112        7.7124990490
  O        13.9397547001        8.3681785805       11.2475806898
  O        14.4388576066        8.2942428784        6.3590573525
  O        16.1062726881        8.8604931940       10.7138239182
  O        18.5717866826        9.3981885576       10.1285452790
  N         8.7536358870        5.7719166796        7.6927628417
  C         7.8604666941       10.4806892633        9.3835815613
  H        17.1413319029        9.8730780255        5.1525250932
  H        19.4574995312        9.8742612898        5.8176567597
  H         9.9264582538       10.5972598501        7.8341029290
  H        14.9613896534        7.6642534566        6.8493981103
  H        14.2401858471       11.0832912539        8.0514020680
  H        12.2055229815       10.8696090170        7.0569483529
  H        12.2530558220        8.9863319169        7.0711093018
  H        17.7979765430        9.1504122861       10.8053095628
  H        15.0917038490        8.5924319202       11.1631840411
  H         7.4080460058       11.4012177183        9.7272550026
  H         7.8373431673       10.4848986635        8.2962777664
  H         7.4268614227        9.5863781450        9.8211621549
  H        10.6663352146       11.6463387782       11.0594179421
  H         9.9589168107       12.4680641416        9.5955832113
  H         9.0425410881       12.2191693364       11.0454810228
  H         8.4025005387        4.7646094082        7.6278481724
  H         8.4030833383        6.5710079261        7.0914007735
  H        12.0123356585        8.6579869605       11.7493564229
  H        12.0555083725       10.8991208777        9.3889171795
  C        14.6006114195       10.5484733111        5.4799023530
  H        20.1516887580        9.8205937983        8.2425230608
  H        10.8237409465        5.4870228320       10.0442159594
  H        15.0939761326       10.1597277000        4.5811876355
  H        13.5181187811       10.3842993704        5.2234802618
  H        14.7722307828       11.5712175553        5.6717527939
  H         9.3691622841        9.7670718648       10.6168802375
      57
 i =      518, time =      259.000, E =      -287.9682677876
  C        17.3389966719        9.8757893303        6.2189717640
  C        16.3435611680        9.7443921571        7.1357872633
  C        16.7805046349        9.5839429225        8.5038030650
  C        18.1523054569        9.6378874371        8.8604942026
  C        19.1167852806        9.8230717145        7.8988541235
  C        18.7188252125        9.8787560309        6.5641369717
  C        15.8417908082        9.2587086514        9.4747410511
  C        14.4629133019        9.3336215245        9.1603141022
  C        14.0428453585       10.0278275268        7.8848200334
  C        14.8811071016        9.6516892611        6.7341596766
  C        13.5966276545        8.8286716272       10.0713001706
  C        12.0559810773        8.8486576060        9.8526103868
  C        11.6776334791        9.9898136989        8.9194306470
  C        12.5183981244        9.9340772094        7.5835516514
  C        11.5542544565        7.4313339319        9.4167102258
  C        10.3964378515        7.3709705939        8.6221546562
  C         9.6448354147        8.5304796792        8.2695118940
  C        10.1657693257        9.9607618863        8.6467482313
  N         9.2750486149       10.4425331493        9.8937103396
  C         9.7934368892       11.7638244537       10.4162438653
  O        11.3424653768        8.9724895149       11.0983888175
  O        12.0640918376        6.4319671325        9.9561293521
  C         9.7113751409        6.0569183813        8.6014431445
  O         9.9106381381        5.1929956718        9.6109564101
  O         8.5191054682        8.5282846161        7.7154467381
  O        13.9415416349        8.3673508492       11.2478596886
  O        14.4372930403        8.2921967498        6.3578623454
  O        16.1057827705        8.8624878088       10.7128165822
  O        18.5733205873        9.4003479118       10.1273830998
  N         8.7552516922        5.7722650935        7.6905510659
  C         7.8629919558       10.4825406694        9.3781130821
  H        17.1389160537        9.8715883109        5.1467673154
  H        19.4591158597        9.8733960493        5.8143575534
  H         9.9310502677       10.6106209163        7.8429631685
  H        14.9509932703        7.6724912973        6.8540764028
  H        14.2471834357       11.0715909204        8.0539908525
  H        12.2056281433       10.8709275062        7.0668410692
  H        12.2530484654        8.9823776782        7.0707277263
  H        17.7931889731        9.1502511489       10.8182970560
  H        15.0821779648        8.6001161474       11.1615223451
  H         7.4001964712       11.4014767620        9.7198391192
  H         7.8316166740       10.4964310972        8.3019214740
  H         7.4351159110        9.5796735910        9.8198207984
  H        10.6537756647       11.6474129425       11.0577494839
  H         9.9761831650       12.4603073625        9.5979095750
  H         9.0457079994       12.2229187395       11.0464716380
  H         8.4115836584        4.7632977764        7.6348514295
  H         8.4061988921        6.5664286516        7.0652781508
  H        12.0067605735        8.6769483858       11.7520857055
  H        12.0537298543       10.8929068278        9.3903758647
  C        14.6002561477       10.5515931922        5.4831266960
  H        20.1502123716        9.8255698173        8.2378053588
  H        10.8199359211        5.4956450722       10.0479611259
  H        15.1061599797       10.1596892589        4.5752297280
  H        13.5004584781       10.3787797976        5.2194112991
  H        14.7722684787       11.5908263693        5.6799030399
  H         9.3776942214        9.7604049204       10.6149660692
      57
 i =      519, time =      259.500, E =      -287.9649038747
  C        17.3388564731        9.8719920098        6.2187589528
  C        16.3436467718        9.7429234857        7.1341470681
  C        16.7820802464        9.5796468980        8.5007579796
  C        18.1554196294        9.6397595487        8.8599862621
  C        19.1122412089        9.8249984043        7.8958319388
  C        18.7157162301        9.8774167581        6.5654969507
  C        15.8418383952        9.2559492080        9.4745426040
  C        14.4590691106        9.3351159406        9.1609946349
  C        14.0430265842       10.0286918706        7.8836111030
  C        14.8822335181        9.6503164679        6.7339570782
  C        13.5961268183        8.8297941213       10.0715184520
  C        12.0560649956        8.8499406762        9.8536471042
  C        11.6758640997        9.9886402136        8.9158742513
  C        12.5222065578        9.9368158076        7.5838694940
  C        11.5528928989        7.4337792361        9.4142672429
  C        10.3945174166        7.3757598414        8.6190020062
  C         9.6491791765        8.5251200056        8.2683140650
  C        10.1680341446        9.9572234351        8.6482918626
  N         9.2771370996       10.4406624642        9.8922608316
  C         9.7915792519       11.7635459677       10.4183771751
  O        11.3442182644        8.9725472572       11.0985211955
  O        12.0653408423        6.4315523351        9.9576572324
  C         9.7127665139        6.0572316895        8.6048314450
  O         9.9100846077        5.1920125962        9.6115663546
  O         8.5167583463        8.5295608493        7.7183201936
  O        13.9431423566        8.3665172849       11.2481202216
  O        14.4357323915        8.2903336420        6.3565283259
  O        16.1056082381        8.8645566293       10.7116824026
  O        18.5747031567        9.4024414384       10.1264133407
  N         8.7568962616        5.7725116375        7.6883672554
  C         7.8654675261       10.4844539654        9.3729226759
  H        17.1359699392        9.8704843713        5.1414442474
  H        19.4626376320        9.8729957338        5.8086297053
  H         9.9342894477       10.6260690197        7.8499474447
  H        14.9424652428        7.6784083696        6.8604019472
  H        14.2544444725       11.0623268992        8.0571690674
  H        12.2061348860       10.8701702566        7.0758345018
  H        12.2537828746        8.9803168796        7.0697892780
  H        17.7913548826        9.1515305899       10.8259428218
  H        15.0728509022        8.6068657635       11.1615313401
  H         7.3916165302       11.4019406974        9.7136529275
  H         7.8260150543       10.5071211304        8.3067223286
  H         7.4416114444        9.5735012740        9.8174133103
  H        10.6426782547       11.6475123531       11.0558851924
  H         9.9937572401       12.4522658525        9.5996717079
  H         9.0472458383       12.2267009992       11.0480464567
  H         8.4213047958        4.7664113939        7.6421137943
  H         8.4106249338        6.5590127436        7.0416383658
  H        12.0013834043        8.6954203348       11.7558827182
  H        12.0508686415       10.8879202824        9.3927475133
  C        14.5995338797       10.5542691784        5.4862712530
  H        20.1488953879        9.8305476781        8.2324730297
  H        10.8157976783        5.5042001535       10.0503367024
  H        15.1186860848       10.1606245765        4.5706478267
  H        13.4856798294       10.3743979435        5.2162014748
  H        14.7729532104       11.6121156291        5.6879882619
  H         9.3869777094        9.7514402630       10.6154297486
      57
 i =      520, time =      260.000, E =      -287.9621769082
  C        17.3389976248        9.8681617487        6.2181847806
  C        16.3437919123        9.7413590207        7.1327162780
  C        16.7837595603        9.5754094733        8.4975971978
  C        18.1583241358        9.6414896115        8.8597941186
  C        19.1079042974        9.8269465553        7.8926473998
  C        18.7124471159        9.8760856827        6.5670697411
  C        15.8415254182        9.2531362157        9.4746194162
  C        14.4553092901        9.3366432066        9.1614219803
  C        14.0428804431       10.0295674411        7.8826590461
  C        14.8834074870        9.6488462449        6.7333960581
  C        13.5951287332        8.8308520273       10.0719906168
  C        12.0563077818        8.8510537611        9.8545561321
  C        11.6742205058        9.9873429555        8.9123105441
  C        12.5258269783        9.9394930187        7.5843648397
  C        11.5516773732        7.4363923563        9.4119333927
  C        10.3923726788        7.3802942358        8.6157949213
  C         9.6533329535        8.5199902066        8.2670619302
  C        10.1705048276        9.9534688220        8.6501156027
  N         9.2794394150       10.4390433092        9.8904024980
  C         9.7895875005       11.7632727135       10.4204550109
  O        11.3459746597        8.9727560647       11.0986323475
  O        12.0666002641        6.4310780888        9.9592274316
  C         9.7140652049        6.0575749066        8.6082144413
  O         9.9095377883        5.1911169178        9.6120016613
  O         8.5144633446        8.5307347874        7.7211337996
  O        13.9445588999        8.3656819030       11.2483621654
  O        14.4341519769        8.2886846027        6.3550317246
  O        16.1057485418        8.8667041082       10.7104241594
  O        18.5759278497        9.4044696441       10.1256527857
  N         8.7585913240        5.7726956072        7.6862088206
  C         7.8678697049       10.4864031173        9.3680981100
  H        17.1326132748        9.8697405088        5.1369722999
  H        19.4674213998        9.8730540560        5.8011479716
  H         9.9363117004       10.6430276615        7.8554561904
  H        14.9361089061        7.6815273071        6.8687572380
  H        14.2620523395       11.0561488702        8.0609768484
  H        12.2069662444       10.8676829637        7.0836576092
  H        12.2553764710        8.9804830650        7.0684108685
  H        17.7926517124        9.1543354156       10.8279096701
  H        15.0637848579        8.6126062641       11.1633066276
  H         7.3825236603       11.4024078582        9.7087627661
  H         7.8206688358       10.5168912216        8.3098089241
  H         7.4464534743        9.5682661946        9.8136786612
  H        10.6337125802       11.6464763069       11.0543874624
  H        10.0115307001       12.4440463794        9.6008211070
  H         9.0470342631       12.2305567477       11.0501167398
  H         8.4314623616        4.7735254692        7.6495047185
  H         8.4165648403        6.5484962964        7.0208910150
  H        11.9967759423        8.7131806384       11.7612376562
  H        12.0469374377       10.8842726107        9.3960223524
  C        14.5984402138       10.5565904850        5.4892898544
  H        20.1475678170        9.8355398162        8.2264644630
  H        10.8114404536        5.5126035664       10.0514192094
  H        15.1310423379       10.1628896467        4.5681153938
  H        13.4746759776       10.3713256957        5.2140192968
  H        14.7739729420       11.6335206532        5.6957304665
  H         9.3968152383        9.7407258977       10.6177621946
      57
 i =      521, time =      260.500, E =      -287.9605620561
  C        17.3393983146        9.8643140827        6.2172122410
  C        16.3439954873        9.7396941831        7.1315045089
  C        16.7855230395        9.5712401857        8.4943590222
  C        18.1609672534        9.6430631127        8.8599201884
  C        19.1038399683        9.8289142148        7.8893410904
  C        18.7090922375        9.8747681207        6.5687418051
  C        15.8408608855        9.2502927039        9.4749441679
  C        14.4516730872        9.3381917676        9.1615947579
  C        14.0424184494       10.0304179940        7.8819720962
  C        14.8846070549        9.6472911411        6.7324820819
  C        13.5936309689        8.8318400388       10.0727098719
  C        12.0567111366        8.8519836026        9.8553273057
  C        11.6727341197        9.9859272421        8.9087865823
  C        12.5292349884        9.9420526511        7.5850401807
  C        11.5506417566        7.4391277238        9.4097447092
  C        10.3900678995        7.3844769297        8.6125770636
  C         9.6571934406        8.5151949026        8.2657288695
  C        10.1731463651        9.9495758492        8.6521378414
  N         9.2819502275       10.4376343208        9.8882033450
  C         9.7874462583       11.7630009530       10.4224375165
  O        11.3476926968        8.9731296357       11.0986989002
  O        12.0678371925        6.4305818607        9.9608114120
  C         9.7152411470        6.0579577083        8.6115322801
  O         9.9089972619        5.1903207476        9.6122639445
  O         8.5122518965        8.5317940453        7.7238880296
  O        13.9457861778        8.3648514747       11.2485862038
  O        14.4325568996        8.2872611792        6.3533753473
  O        16.1062005073        8.8689249824       10.7090506403
  O        18.5769945242        9.4064290256       10.1251094892
  N         8.7603626632        5.7728630213        7.6840938068
  C         7.8701642306       10.4883598516        9.3637334975
  H        17.1289755256        9.8693312945        5.1336955732
  H        19.4726964431        9.8735620137        5.7927368995
  H         9.9373058011       10.6606898714        7.8600063905
  H        14.9319181106        7.6817728879        6.8791642521
  H        14.2700124112       11.0534754629        8.0653961502
  H        12.2080158006       10.8639011961        7.0899925023
  H        12.2579037694        8.9830769443        7.0666751767
  H        17.7970700500        9.1586614445       10.8241076477
  H        15.0550967389        8.6172607919       11.1668835542
  H         7.3732007092       11.4026525660        9.7052269020
  H         7.8157169379       10.5256502936        8.3104552005
  H         7.4497240049        9.5643311336        9.8084187567
  H        10.6274450907       11.6441786194       11.0537468802
  H        10.0293060167       12.4357688254        9.6013517709
  H         9.0450607996       12.2344618157       11.0525197336
  H         8.4417087780        4.7838683061        7.6568532532
  H         8.4240921832        6.5348666598        7.0033635214
  H        11.9933959242        8.7300125245       11.7684728466
  H        12.0419510752       10.8819995764        9.4001252666
  C        14.5969908477       10.5586365636        5.4921386102
  H        20.1460930932        9.8405361059        8.2197578466
  H        10.8070237748        5.5207366808       10.0513107913
  H        15.1427457348       10.1667449860        4.5681482243
  H        13.4680971138       10.3696982106        5.2129796892
  H        14.7750421467       11.6535089089        5.7028503939
  H         9.4069356924        9.7290492655       10.6212525718
      57
 i =      522, time =      261.000, E =      -287.9602300321
  C        17.3400310746        9.8604715597        6.2158223960
  C        16.3442581783        9.7379290968        7.1305169195
  C        16.7873451319        9.5671551610        8.4910909961
  C        18.1633017291        9.6444657146        8.8603559164
  C        19.1001111054        9.8308946368        7.8859651136
  C        18.7057343309        9.8734722814        6.5703915293
  C        15.8398598784        9.2474469502        9.4754870164
  C        14.4481980344        9.3397447833        9.1615187295
  C        14.0416631522       10.0312306177        7.8815582728
  C        14.8858074446        9.6456696026        6.7312304619
  C        13.5916453674        8.8327541390       10.0736614299
  C        12.0572737822        8.8527179158        9.8559526962
  C        11.6714386047        9.9844091697        8.9053574142
  C        12.5324065812        9.9444425737        7.5858998489
  C        11.5498163908        7.4419335480        9.4077375346
  C        10.3876760467        7.3882065759        8.6093995147
  C         9.6606547453        8.5108439429        8.2642926759
  C        10.1759138492        9.9456375112        8.6542670613
  N         9.2846579252       10.4363871257        9.8857443329
  C         9.7851562490       11.7627311953       10.4242944748
  O        11.3493398405        8.9736733118       11.0987103496
  O        12.0690181534        6.4301009560        9.9623785174
  C         9.7162652888        6.0583892970        8.6147204243
  O         9.9084624470        5.1896359475        9.6123552007
  O         8.5101578872        8.5327255321        7.7265772151
  O        13.9468175391        8.3640332998       11.2487944415
  O        14.4309760264        8.2860495986        6.3515871837
  O        16.1069558102        8.8712095451       10.7075738181
  O        18.5779126889        9.4083179911       10.1247794986
  N         8.7622427414        5.7730662844        7.6820546642
  C         7.8723151346       10.4902997013        9.3599022407
  H        17.1251837567        9.8692274062        5.1318425536
  H        19.4776725896        9.8745028504        5.7842580087
  H         9.9374994843       10.6781428274        7.8641585210
  H        14.9295529617        7.6794952043        6.8912715019
  H        14.2782541223       11.0543940388        8.0703441182
  H        12.2091573247       10.8593246639        7.0945271998
  H        12.2613887215        8.9881371058        7.0646271075
  H        17.8044163511        9.1644178931       10.8147342580
  H        15.0469190426        8.6207737529       11.1722267857
  H         7.3639598135       11.4024503152        9.7030729281
  H         7.8112925383       10.5333257519        8.3082098960
  H         7.4515015337        9.5619654981        9.8015153525
  H        10.6242142203       11.6405503589       11.0543117809
  H        10.0468421022       12.4275438019        9.6013085403
  H         9.0414303019       12.2383391768       11.0550318893
  H         8.4515926403        4.7963419595        7.6639802701
  H         8.4331599294        6.5183484943        6.9892077246
  H        11.9915004502        8.7457727543       11.7776679840
  H        12.0359282120       10.8810428608        9.4049187617
  C        14.5952180930       10.5604777764        5.4947843705
  H        20.1443793256        9.8455175972        8.2123657561
  H        10.8027364752        5.5284741690       10.0501484528
  H        15.1533927067       10.1723439787        4.5710668070
  H        13.4663008296       10.3695927131        5.2131311517
  H        14.7759175078       11.6707444707        5.7091135798
  H         9.4170370584        9.7173002986       10.6251062865
      57
 i =      523, time =      261.500, E =      -287.9609918166
  C        17.3408653158        9.8566482955        6.2140120172
  C        16.3445833772        9.7360621355        7.1297494948
  C        16.7892020683        9.5631606509        8.4878362734
  C        18.1652959930        9.6456899613        8.8610809120
  C        19.0967596985        9.8328839118        7.8825687388
  C        18.7024439818        9.8722039839        6.5719052415
  C        15.8385405355        9.2446208736        9.4762176831
  C        14.4449051636        9.3412864952        9.1612075093
  C        14.0406465346       10.0320203679        7.8814232643
  C        14.8869861245        9.6439984327        6.7296623813
  C        13.5891923554        8.8335956952       10.0748252359
  C        12.0579927801        8.8532494627        9.8564301406
  C        11.6703628705        9.9828090918        8.9020708411
  C        12.5353308803        9.9466286807        7.5869512527
  C        11.5492231899        7.4447637224        9.4059389849
  C        10.3852670401        7.3913977091        8.6063063060
  C         9.6636270176        8.5070295167        8.2627317143
  C        10.1787657019        9.9417389016        8.6564180617
  N         9.2875535106       10.4352489985        9.8831019000
  C         9.7827314965       11.7624657418       10.4260162827
  O        11.3509025969        8.9743854804       11.0986725642
  O        12.0701148122        6.4296693556        9.9639029907
  C         9.7171159046        6.0588794086        8.6177251618
  O         9.9079307342        5.1890709956        9.6122787955
  O         8.5082080815        8.5335199769        7.7292001436
  O        13.9476494358        8.3632317158       11.2489913583
  O        14.4294508785        8.2850110996        6.3497102842
  O        16.1080032696        8.8735521453       10.7060031906
  O        18.5787076740        9.4101449551       10.1246431899
  N         8.7642754628        5.7733609303        7.6801299472
  C         7.8742949727       10.4922103479        9.3566320080
  H        17.1213417939        9.8693954023        5.1314962541
  H        19.4816472206        9.8758539277        5.7764866917
  H         9.9371356828       10.6945272343        7.8684492599
  H        14.9284026577        7.6753809107        6.9044492000
  H        14.2866547014       11.0586392225        8.0756877419
  H        12.2102625364       10.8544582193        7.0970043392
  H        12.2658126204        8.9955470711        7.0622634819
  H        17.8142927940        9.1714348185       10.8002873457
  H        15.0393639805        8.6231306101       11.1792445899
  H         7.3550887321       11.4016010491        9.7022881576
  H         7.8075078661       10.5398929746        8.3029745876
  H         7.4518671095        9.5613103710        9.7929185718
  H        10.6240457703       11.6355830819       11.0562360485
  H        10.0639254380       12.4194374423        9.6007877964
  H         9.0363426859       12.2420806586       11.0573947271
  H         8.4606222365        4.8096126603        7.6707401086
  H         8.4436296450        6.4993588272        6.9783021307
  H        11.9910893235        8.7604564463       11.7886378010
  H        12.0288760403       10.8812510440        9.4102256910
  C        14.5931630496       10.5621787964        5.4972157043
  H        20.1423848637        9.8504766606        8.2043117635
  H        10.7987678845        5.5357185071       10.0480945139
  H        15.1627161552       10.1797466059        4.5769907900
  H        13.4693326959       10.3710211992        5.2144515993
  H        14.7764095119       11.6842291958        5.7143690998
  H         9.4268480859        9.7063131211       10.6285709114
      57
 i =      524, time =      262.000, E =      -287.9623634069
  C        17.3418793000        9.8528100018        6.2117698143
  C        16.3449808648        9.7340690938        7.1291837904
  C        16.7910921142        9.5592123849        8.4845984103
  C        18.1669519807        9.6467458504        8.8620756604
  C        19.0937753076        9.8349019723        7.8791606381
  C        18.6992413762        9.8709535796        6.5731978235
  C        15.8369057212        9.2418005084        9.4771154794
  C        14.4417671746        9.3428186124        9.1606761169
  C        14.0393953666       10.0328340388        7.8815719007
  C        14.8881354484        9.6422747427        6.7277841759
  C        13.5862693737        8.8343791313       10.0761916886
  C        12.0588729724        8.8535791609        9.8567658848
  C        11.6695212285        9.9811321584        8.8989333479
  C        12.5380365410        9.9486186088        7.5882162895
  C        11.5488714731        7.4476088268        9.4043500950
  C        10.3828796962        7.3940112841        8.6033016216
  C         9.6660659248        8.5037890312        8.2610090551
  C        10.1816963478        9.9379107850        8.6585401570
  N         9.2906620520       10.4341578652        9.8803122141
  C         9.7801745029       11.7622039653       10.4276302957
  O        11.3524007410        8.9752684966       11.0986059815
  O        12.0711150146        6.4293130858        9.9653798028
  C         9.7177857533        6.0594438277        8.6205337586
  O         9.9073924434        5.1886265975        9.6120369338
  O         8.5064022451        8.5341790234        7.7317864938
  O        13.9482879567        8.3624400376       11.2491853408
  O        14.4280117619        8.2840832200        6.3477740458
  O        16.1093434280        8.8759754478       10.7043282214
  O        18.5794292626        9.4119461835       10.1246642284
  N         8.7665362922        5.7738025370        7.6783455178
  C         7.8761046904       10.4941109874        9.3538753947
  H        17.1174854210        9.8698041960        5.1326053210
  H        19.4840899452        9.8776062971        5.7699815911
  H         9.9364415429       10.7092613050        7.8733798873
  H        14.9277220049        7.6702290721        6.9180640113
  H        14.2951346807       11.0657260096        8.0813120887
  H        12.2112284778       10.8497103018        7.0972472268
  H        12.2711727895        9.0051474374        7.0595059669
  H        17.8261975702        9.1795445120       10.7813708940
  H        15.0324407865        8.6243658882       11.1878871380
  H         7.3467485125       11.3999309566        9.7028318167
  H         7.8044260021       10.5454264787        8.2949250482
  H         7.4508883361        9.5623834626        9.7825397088
  H        10.6266792478       11.6292666171       11.0595043874
  H        10.0805499748       12.4113929000        9.5999172705
  H         9.0299983681       12.2455974113       11.0593605498
  H         8.4683881702        4.8223662040        7.6770999164
  H         8.4554033321        6.4782742060        6.9701612720
  H        11.9919390152        8.7743129226       11.8010835447
  H        12.0207121183       10.8824145811        9.4159021649
  C        14.5908497778       10.5638134847        5.4994653712
  H        20.1400989549        9.8554689781        8.1955397472
  H        10.7952576266        5.5424694114       10.0452943783
  H        15.1706705291       10.1890223515        4.5859423979
  H        13.4770225734       10.3739635152        5.2168760922
  H        14.7763833546       11.6934143495        5.7185942677
  H         9.4362422880        9.6966822620       10.6310431456
      57
 i =      525, time =      262.500, E =      -287.9637070693
  C        17.3430386004        9.8489738163        6.2091240206
  C        16.3454580596        9.7319520896        7.1288068872
  C        16.7929874668        9.5553197915        8.4814261919
  C        18.1682535498        9.6476292470        8.8633017117
  C        19.0911816857        9.8369405726        7.8757966511
  C        18.6961803152        9.8697289469        6.5741767025
  C        15.8349782727        9.2390098968        9.4781499538
  C        14.4387948227        9.3443202609        9.1599491854
  C        14.0379566906       10.0337232358        7.8820103597
  C        14.8892317945        9.6405189854        6.7256280149
  C        13.5829154611        8.8351098483       10.0777312141
  C        12.0599075353        8.8537026976        9.8569626136
  C        11.6689402224        9.9794085915        8.8959947170
  C        12.5405142125        9.9504077282        7.5897016278
  C        11.5487732384        7.4504221884        9.4029923948
  C        10.3805830970        7.3959745126        8.6004294636
  C         9.6678969325        8.5012018811        8.2591140273
  C        10.1846626793        9.9342281953        8.6605632474
  N         9.2939660519       10.4330749642        9.8774377456
  C         9.7775390371       11.7619476430       10.4291535173
  O        11.3538434638        8.9763116735       11.0985438071
  O        12.0719944278        6.4290606295        9.9667851419
  C         9.7182603051        6.0600906969        8.6230966804
  O         9.9068451385        5.1883105815        9.6116331027
  O         8.5047635387        8.5346949339        7.7343284817
  O        13.9487274924        8.3616614239       11.2493836051
  O        14.4267100945        8.2832157823        6.3458354571
  O        16.1109608691        8.8784698541       10.7025599547
  O        18.5801356335        9.4137395905       10.1247893142
  N         8.7690751286        5.7744283304        7.6767653279
  C         7.8777227922       10.4960015911        9.3515973861
  H        17.1136807093        9.8704213197        5.1349932378
  H        19.4845634492        9.8797296983        5.7652601193
  H         9.9356277247       10.7216490012        7.8792762655
  H        14.9267763839        7.6649215680        6.9312559679
  H        14.3034519069       11.0749119749        8.0869941177
  H        12.2119636293       10.8454800875        7.0951196184
  H        12.2773673256        9.0165450808        7.0562643068
  H        17.8391786293        9.1883744685       10.7591300707
  H        15.0262491441        8.6245025119       11.1979628019
  H         7.3391964276       11.3973279531        9.7046586423
  H         7.8021607680       10.5499274934        8.2846151394
  H         7.4486110921        9.5650931578        9.7704771319
  H        10.6315988385       11.6217200808       11.0639005554
  H        10.0964772566       12.4034484482        9.5988607358
  H         9.0227094647       12.2487352923       11.0606500612
  H         8.4743760709        4.8331071242        7.6829708497
  H         8.4681532544        6.4559299048        6.9642021821
  H        11.9936619698        8.7874346085       11.8143536182
  H        12.0114596608       10.8842793431        9.4217100827
  C        14.5883403550       10.5654215723        5.5015472776
  H        20.1375943892        9.8604842886        8.1861258033
  H        10.7923903995        5.5486343820       10.0419244434
  H        15.1771914157       10.2000587477        4.5976925462
  H        13.4888892670       10.3783255748        5.2202565842
  H        14.7757431511       11.6978424009        5.7217563058
  H         9.4449891575        9.6890074243       10.6320168356
      57
 i =      526, time =      263.000, E =      -287.9644669563
  C        17.3443109332        9.8451434435        6.2061099444
  C        16.3460249736        9.7297076409        7.1285991062
  C        16.7948656295        9.5514784604        8.4783575181
  C        18.1691999943        9.6483420989        8.8647163549
  C        19.0889810764        9.8389972150        7.8725203632
  C        18.6932918844        9.8685338868        6.5747696912
  C        15.8327777382        9.2362633878        9.4792930805
  C        14.4359821382        9.3457744835        9.1590546742
  C        14.0363781130       10.0347498948        7.8827430983
  C        14.8902557766        9.6387462373        6.7232243971
  C        13.5791685635        8.8357979081       10.0794155586
  C        12.0610904960        8.8536192959        9.8570267498
  C        11.6686399521        9.9776645153        8.8932913891
  C        12.5427643475        9.9520173962        7.5914149265
  C        11.5489337730        7.4531678556        9.4018778894
  C        10.3784339305        7.3972367472        8.5977200988
  C         9.6690669368        8.4993232193        8.2570362032
  C        10.1876331146        9.9307425202        8.6624357854
  N         9.2974542746       10.4319673656        9.8745210774
  C         9.7748847657       11.7616950865       10.4306168695
  O        11.3552508099        8.9775056862       11.0985259550
  O        12.0727350589        6.4289360313        9.9681024741
  C         9.7185325094        6.0608280661        8.6253784806
  O         9.9062848533        5.1881287194        9.6110711433
  O         8.5033048951        8.5350640392        7.7368253493
  O        13.9489649239        8.3608955838       11.2495950248
  O        14.4255867156        8.2823608888        6.3439411143
  O        16.1128428461        8.8810327585       10.7007049575
  O        18.5809100764        9.4155578099       10.1249442860
  N         8.7719452563        5.7752491962        7.6754585100
  C         7.8791397641       10.4978938927        9.3497281894
  H        17.1099573930        9.8712175203        5.1383641309
  H        19.4828018503        9.8821975240        5.7626526418
  H         9.9348736800       10.7311803668        7.8863486136
  H        14.9249156361        7.6602375385        6.9432710205
  H        14.3113643844       11.0853683129        8.0925125020
  H        12.2124199064       10.8420388583        7.0905829458
  H        12.2842764172        9.0292584086        7.0524002725
  H        17.8519401514        9.1974564034       10.7350169265
  H        15.0208383830        8.6235850774       11.2092677343
  H         7.3326287547       11.3937344686        9.7077124129
  H         7.8008109631       10.5534337883        8.2727996934
  H         7.4450631558        9.5692361668        9.7568617260
  H        10.6381029223       11.6130980744       11.0690882921
  H        10.1115302433       12.3956065032        9.5977981657
  H         9.0147871316       12.2513511570       11.0610101552
  H         8.4781811840        4.8405920222        7.6883252311
  H         8.4815159803        6.4332746910        6.9595695991
  H        11.9957813942        8.7999720699       11.8277191092
  H        12.0011344867       10.8865739762        9.4274215275
  C        14.5857007535       10.5670380715        5.5034976624
  H        20.1349895468        9.8655306258        8.1761400161
  H        10.7903201887        5.5541500765       10.0381470003
  H        15.1823549168       10.2126944444        4.6118697657
  H        13.5041841225       10.3839628669        5.2243802986
  H        14.7744375642       11.6973582425        5.7238981559
  H         9.4529221086        9.6836911140       10.6311546857
      57
 i =      527, time =      263.500, E =      -287.9643912510
  C        17.3456706893        9.8413009350        6.2027576116
  C        16.3466959357        9.7273203565        7.1285359842
  C        16.7967134691        9.5476625090        8.4754135220
  C        18.1698038134        9.6488920178        8.8662786190
  C        19.0871543731        9.8410798610        7.8693552707
  C        18.6905798164        9.8673657150        6.5749245050
  C        15.8303126339        9.2335604199        9.4805220919
  C        14.4333030983        9.3471711827        9.1580195871
  C        14.0347002448       10.0359824727        7.8837763375
  C        14.8911939237        9.6369616929        6.7205933342
  C        13.5750523579        8.8364587054       10.0812236210
  C        12.0624205785        8.8533292097        9.8569671155
  C        11.6686354352        9.9759160035        8.8908419494
  C        12.5447980699        9.9534962699        7.5933688918
  C        11.5493542892        7.4558265701        9.4010089049
  C        10.3764710740        7.3977681371        8.5951836881
  C         9.6695426445        8.4981846971        8.2547615946
  C        10.1905948238        9.9274741665        8.6641272866
  N         9.3011308860       10.4308061826        9.8715774143
  C         9.7722655387       11.7614398921       10.4320623301
  O        11.3566516634        8.9788484025       11.0985937504
  O        12.0733256750        6.4289595878        9.9693247293
  C         9.7186019089        6.0616657226        8.6273593590
  O         9.9057047123        5.1880859957        9.6103531015
  O         8.5020270022        8.5352862232        7.7392880837
  O        13.9489983072        8.3601373047       11.2498305809
  O        14.4246676151        8.2814760447        6.3421177454
  O        16.1149864675        8.8836742650       10.6987612153
  O        18.5818633956        9.4174493362       10.1250366788
  N         8.7752059880        5.7762413163        7.6744966223
  C         7.8803598875       10.4998136296        9.3481730315
  H        17.1063016811        9.8721716249        5.1423388614
  H        19.4786891329        9.8849976623        5.7623106288
  H         9.9343210186       10.7375375392        7.8947167976
  H        14.9216192212        7.6567754284        6.9535513898
  H        14.3186660748       11.0963082816        8.0976777896
  H        12.2126009358       10.8395033134        7.0836751811
  H        12.2917933573        9.0427875877        7.0477233268
  H        17.8628556249        9.2062545785       10.7106885796
  H        15.0161979447        8.6216632133       11.2216320040
  H         7.3271696892       11.3891358995        9.7119516954
  H         7.8004612167       10.5560184755        8.2602880694
  H         7.4402338093        9.5745341301        9.7418004083
  H        10.6454229098       11.6035475440       11.0746909415
  H        10.1256204987       12.3878261058        9.5969091639
  H         9.0064919757       12.2533264985       11.0602225636
  H         8.4795651657        4.8440468484        7.6931962656
  H         8.4951580728        6.4112605477        6.9551893602
  H        11.9978178241        8.8121288085       11.8404947363
  H        11.9897186932       10.8890416811        9.4328446933
  C        14.5829946019       10.5686967561        5.5053778787
  H        20.1324323755        9.8706454159        8.1656166080
  H        10.7891659991        5.5589863139       10.0340901356
  H        15.1863765686       10.2267697942        4.6280233736
  H        13.5219503082       10.3907041932        5.2289814237
  H        14.7724496154       11.6920516443        5.7251318744
  H         9.4599487042        9.6809429265       10.6282739695
      57
 i =      528, time =      264.000, E =      -287.9637413765
  C        17.3470804629        9.8374611768        6.1991338869
  C        16.3474803471        9.7247954494        7.1285908060
  C        16.7985002862        9.5438791809        8.4726409312
  C        18.1700786072        9.6492825519        8.8679307500
  C        19.0856921086        9.8431778530        7.8663490622
  C        18.6880611334        9.8662319651        6.5746034126
  C        15.8276129216        9.2309245914        9.4818021158
  C        14.4307518467        9.3484870409        9.1568826510
  C        14.0329777024       10.0374749323        7.8851052172
  C        14.8920246445        9.6351856262        6.7177789194
  C        13.5706306975        8.8371027447       10.0831182777
  C        12.0638836787        8.8528358202        9.8567939593
  C        11.6689388903        9.9741923622        8.8886836080
  C        12.5466054139        9.9548955110        7.5955541430
  C        11.5500287877        7.4583568275        9.4003930918
  C        10.3747442843        7.3975464354        8.5928484356
  C         9.6692982741        8.4978161233        8.2523024273
  C        10.1935117448        9.9244609999        8.6656024440
  N         9.3049651104       10.4295826424        9.8686366158
  C         9.7697613783       11.7611739195       10.4335174228
  O        11.3580598582        8.9803282283       11.0987850052
  O        12.0737518817        6.4291491802        9.9704361805
  C         9.7184713362        6.0626042184        8.6290057601
  O         9.9051039761        5.1881885766        9.6094875714
  O         8.5009377510        8.5353604352        7.7417041344
  O        13.9488248764        8.3593875702       11.2500997887
  O        14.4239773846        8.2805384560        6.3403978131
  O        16.1173709212        8.8863802851       10.6967452978
  O        18.5831142691        9.4194495654       10.1249627858
  N         8.7788733171        5.7773300132        7.6739648521
  C         7.8813827373       10.5017713985        9.3468461618
  H        17.1027111079        9.8732591274        5.1464284234
  H        19.4722944704        9.8880975485        5.7642321112
  H         9.9340814290       10.7404794597        7.9043074095
  H        14.9165503616        7.6549834889        6.9616078911
  H        14.3250957571       11.1069032960        8.1022703491
  H        12.2125587841       10.8378768033        7.0745902272
  H        12.2997328873        9.0564627252        7.0420639526
  H        17.8699144325        9.2140836788       10.6882003368
  H        15.0123215286        8.6188049612       11.2347616617
  H         7.3229559175       11.3836179360        9.7173047856
  H         7.8011904100       10.5577474540        8.2480213707
  H         7.4341347009        9.5805878265        9.7255616658
  H        10.6527066416       11.5933215888       11.0802709845
  H        10.1385412651       12.3801416559        9.5963759165
  H         8.9981305439       12.2545431542       11.0581151018
  H         8.4784596570        4.8432263842        7.6975920061
  H         8.5086247521        6.3910695159        6.9499194744
  H        11.9993227813        8.8239681342       11.8519294870
  H        11.9773187046       10.8914243583        9.4377556233
  C        14.5803213422       10.5704063319        5.5072463840
  H        20.1301261265        9.8758232897        8.1546961076
  H        10.7890292652        5.5630693515       10.0298955421
  H        15.1895425737       10.2419465513        4.6454224783
  H        13.5407938536       10.3982654195        5.2336761183
  H        14.7698194102       11.6822898597        5.7256149769
  H         9.4659405585        9.6808465245       10.6233631086
      57
 i =      529, time =      264.500, E =      -287.9633514485
  C        17.3484963073        9.8336545905        6.1953293195
  C        16.3483829809        9.7221506308        7.1287327452
  C        16.8001874857        9.5401512437        8.4700953664
  C        18.1700469254        9.6495185306        8.8696042505
  C        19.0845807922        9.8452710991        7.8635551593
  C        18.6857506040        9.8651443387        6.5737944299
  C        15.8247236812        9.2283904519        9.4830901220
  C        14.4283292375        9.3496936533        9.1556909627
  C        14.0312706282       10.0392634849        7.8867121412
  C        14.8927246501        9.6334446925        6.7148401837
  C        13.5659943337        8.8377385751       10.0850531812
  C        12.0654559979        8.8521484770        9.8565210882
  C        11.6695532113        9.9725265969        8.8868547146
  C        12.5481683069        9.9562717532        7.5979419242
  C        11.5509415063        7.4607091605        9.4000346577
  C        10.3732998504        7.3965754286        8.5907445113
  C         9.6683322667        8.4982246491        8.2496905904
  C        10.1963390957        9.9217385126        8.6668326914
  N         9.3089044808       10.4283040375        9.8657301414
  C         9.7674595615       11.7608860960       10.4349977743
  O        11.3594778794        8.9819278120       11.0991283617
  O        12.0740019149        6.4295170458        9.9714201380
  C         9.7181513095        6.0636356344        8.6302858556
  O         9.9044860429        5.1884409844        9.6084898355
  O         8.5000425962        8.5352885656        7.7440495265
  O        13.9484455163        8.3586500057       11.2504110675
  O        14.4235303670        8.2795428546        6.3388082865
  O        16.1199624484        8.8891231420       10.6946856887
  O        18.5847671685        9.4215827432       10.1246306728
  N         8.7829208625        5.7784004802        7.6739381247
  C         7.8822124649       10.5037680214        9.3456674140
  H        17.0991818946        9.8744540365        5.1500849339
  H        19.4638966172        9.8914529554        5.7682159910
  H         9.9342262961       10.7399392749        7.9148725163
  H        14.9095799830        7.6551014414        6.9671265103
  H        14.3304018928       11.1163869720        8.1060857977
  H        12.2123937364       10.8370338887        7.0636825519
  H        12.3078697289        9.0695501599        7.0352948370
  H        17.8711741935        9.2202699063       10.6695402371
  H        15.0091715391        8.6151039129       11.2482866111
  H         7.3200854537       11.3773622651        9.7236711270
  H         7.8030437663       10.5587094790        8.2369307020
  H         7.4268104983        9.5869139037        9.7085144395
  H        10.6591211482       11.5827357494       11.0854022525
  H        10.1500586767       12.3726334593        9.5963598709
  H         8.9900028598       12.2549156152       11.0545926675
  H         8.4750360555        4.8385500456        7.7015135058
  H         8.5214668076        6.3738237332        6.9427146856
  H        11.9999383787        8.8354671822       11.8613465249
  H        11.9641371834       10.8934906880        9.4419433024
  C        14.5778008087       10.5721545024        5.5091647686
  H        20.1282959105        9.8810372838        8.1435812818
  H        10.7899635846        5.5663177353       10.0256980246
  H        15.1922347665       10.2577599793        4.6631311469
  H        13.5589812858       10.4062708406        5.2379870632
  H        14.7666501407       11.6687912735        5.7255742460
  H         9.4707850053        9.6832988466       10.6166045860
      57
 i =      530, time =      265.000, E =      -287.9640734212
  C        17.3498947690        9.8298548494        6.1913813432
  C        16.3494196649        9.7193663939        7.1289302360
  C        16.8017609843        9.5364464716        8.4677910306
  C        18.1697394800        9.6496103975        8.8712552447
  C        19.0837832687        9.8473700404        7.8609773160
  C        18.6836166794        9.8640977433        6.5724988567
  C        15.8216504967        9.2259550703        9.4843590704
  C        14.4259976611        9.3507813511        9.1544763393
  C        14.0296101388       10.0413964304        7.8885959940
  C        14.8932833159        9.6317386333        6.7117948277
  C        13.5611722567        8.8383841193       10.0870107173
  C        12.0671335273        8.8512698356        9.8561604656
  C        11.6704821423        9.9709223819        8.8853582636
  C        12.5494908774        9.9577050157        7.6005272751
  C        11.5520831130        7.4628723323        9.3999265290
  C        10.3721511157        7.3948701617        8.5888630372
  C         9.6666533919        8.4993985589        8.2469293856
  C        10.1990781485        9.9192863467        8.6678202294
  N         9.3129493017       10.4269699979        9.8628357561
  C         9.7654056991       11.7605575591       10.4365325303
  O        11.3609219527        8.9836540089       11.0996462676
  O        12.0740722418        6.4300756417        9.9722780384
  C         9.7176544236        6.0647630426        8.6311961722
  O         9.9038472837        5.1888501602        9.6073633196
  O         8.4993262899        8.5350746994        7.7463333971
  O        13.9478586854        8.3579171051       11.2507769293
  O        14.4233212475        8.2784833688        6.3373377986
  O        16.1227631354        8.8919131844       10.6925845339
  O        18.5869076547        9.4238916918       10.1239822587
  N         8.7873519975        5.7793390882        7.6744624374
  C         7.8828730429       10.5058292110        9.3445469531
  H        17.0956505799        9.8757504482        5.1528243399
  H        19.4538275511        9.8950731718        5.7739320067
  H         9.9347841184       10.7360311253        7.9261910315
  H        14.9006638010        7.6571467933        6.9700986334
  H        14.3344607702       11.1242781705        8.1090194154
  H        12.2122387046       10.8367313712        7.0512473133
  H        12.3161093960        9.0815713981        7.0272410547
  H        17.8653630532        9.2244355451       10.6558083391
  H        15.0066123951        8.6106074402       11.2620269194
  H         7.3185569395       11.3705236018        9.7310424270
  H         7.8060596335       10.5590364347        8.2276487001
  H         7.4182159286        9.5931051520        9.6907902010
  H        10.6640377663       11.5719521289       11.0898063314
  H        10.1601432416       12.3652901588        9.5969865150
  H         8.9822324591       12.2544073785       11.0495815924
  H         8.4696215316        4.8309204149        7.7050212421
  H         8.5335605317        6.3600635882        6.9327297844
  H        11.9994433016        8.8467341366       11.8683805980
  H        11.9502250847       10.8950907760        9.4453024834
  C        14.5755162927       10.5739365878        5.5112273385
  H        20.1271300599        9.8863364834        8.1323198175
  H        10.7919823735        5.5687065040       10.0215410345
  H        15.1949538421       10.2739381692        4.6803966218
  H        13.5749102978       10.4144270890        5.2414556717
  H        14.7630516670       11.6523880244        5.7253070005
  H         9.4744841782        9.6880474123       10.6082519267
      57
 i =      531, time =      265.500, E =      -287.9660604292
  C        17.3512375508        9.8260736547        6.1873623334
  C        16.3505951481        9.7164507117        7.1291488408
  C        16.8031887877        9.5327706450        8.4657648812
  C        18.1691923089        9.6495667884        8.8728251005
  C        19.0832710090        9.8494639060        7.8586396429
  C        18.6816408883        9.8630974224        6.5707480845
  C        15.8184296901        9.2236416417        9.4855656984
  C        14.4237430082        9.3517288923        9.1532836666
  C        14.0280396744       10.0438908324        7.8907342869
  C        14.8936847122        9.6300832984        6.7086905984
  C        13.5562442747        8.8390503946       10.0889550398
  C        12.0688938474        8.8502115330        9.8557278247
  C        11.6717170558        9.9693951455        8.8842091965
  C        12.5505594183        9.9592563653        7.6032701606
  C        11.5534301906        7.4648136881        9.4000613099
  C        10.3713164977        7.3924751625        8.5872099679
  C         9.6642991518        8.5013031871        8.2440567143
  C        10.2017058654        9.9170978959        8.6685660251
  N         9.3170556302       10.4256037154        9.8599499314
  C         9.7636596759       11.7601687228       10.4381267278
  O        11.3623861431        8.9854988550       11.1003461212
  O        12.0739600092        6.4308293260        9.9730040550
  C         9.7170024694        6.0659752295        8.6317276427
  O         9.9031920902        5.1894202361        9.6061235977
  O         8.4987763775        8.5347257895        7.7485394050
  O        13.9470685685        8.3571887122       11.2512062943
  O        14.4233382285        8.2773776701        6.3359783732
  O        16.1257487238        8.8947309343       10.6904687429
  O        18.5895349281        9.4263783034       10.1230194833
  N         8.7921027271        5.7800302797        7.6755444999
  C         7.8833848910       10.5079535846        9.3434200759
  H        17.0920928601        9.8771316966        5.1541837345
  H        19.4426589941        9.8989419026        5.7808430002
  H         9.9357375590       10.7290413534        7.9378161733
  H        14.8899943100        7.6609278472        6.9706714347
  H        14.3371438094       11.1301527516        8.1109695177
  H        12.2122462441       10.8366737066        7.0377549721
  H        12.3243017748        9.0920312303        7.0178745543
  H        17.8522772151        9.2264572033       10.6473910576
  H        15.0044957258        8.6054003102       11.2756656714
  H         7.3183523633       11.3633692833        9.7393526964
  H         7.8102296859       10.5588735530        8.2207550455
  H         7.4084041232        9.5987174832        9.6726866108
  H        10.6668979211       11.5612286694       11.0932417933
  H        10.1686808875       12.3582002565        9.5983406074
  H         8.9749624062       12.2530190080       11.0431085131
  H         8.4627101355        4.8216127545        7.7081335578
  H         8.5448350811        6.3500711581        6.9196820740
  H        11.9977455452        8.8577236866       11.8727582702
  H        11.9358004195       10.8961109884        9.4477313855
  C        14.5735654667       10.5757075047        5.5135049254
  H        20.1268078074        9.8917160165        8.1210719963
  H        10.7950433399        5.5701828406       10.0174798999
  H        15.1982073223       10.2900406808        4.6962702093
  H        13.5868417391       10.4223611637        5.2435781841
  H        14.7592158504       11.6343345500        5.7251789339
  H         9.4770279302        9.6946525220       10.5987780530
      57
 i =      532, time =      266.000, E =      -287.9686045774
  C        17.3525098675        9.8222526612        6.1832619118
  C        16.3519339836        9.7133577241        7.1293573869
  C        16.8044639408        9.5290620809        8.4640139623
  C        18.1684344181        9.6493950670        8.8742884041
  C        19.0830067407        9.8515807729        7.8565158381
  C        18.6797596471        9.8621295027        6.5685602690
  C        15.8150389451        9.2214314482        9.4866859322
  C        14.4215093980        9.3525329036        9.1521362192
  C        14.0265683349       10.0467978835        7.8931401536
  C        14.8939217226        9.6284623903        6.7055175952
  C        13.5512018622        8.8397600607       10.0908878719
  C        12.0707448330        8.8489670035        9.8552316314
  C        11.6732672375        9.9679270308        8.8833959502
  C        12.5513776586        9.9610041228        7.6061702424
  C        11.5549804764        7.4665380541        9.4004311016
  C        10.3707912539        7.3894064928        8.5857540776
  C         9.6612788927        8.5039244406        8.2410656572
  C        10.2042519472        9.9151132519        8.6690951126
  N         9.3212514490       10.4242132778        9.8570055677
  C         9.7622400216       11.7596892972       10.4398059103
  O        11.3638836017        8.9874900670       11.1012361461
  O        12.0736627691        6.4317933841        9.9736080518
  C         9.7162115603        6.0672795161        8.6318872250
  O         9.9025138555        5.1901663982        9.6047651497
  O         8.4983645555        8.5342438307        7.7506900055
  O        13.9460658034        8.3564510937       11.2517157042
  O        14.4235601003        8.2762361891        6.3346844174
  O        16.1289517324        8.8976073502       10.6883297315
  O        18.5926205434        9.4290687090       10.1217826077
  N         8.7971760130        5.7803966401        7.6771655265
  C         7.8837799209       10.5101700538        9.3422171482
  H        17.0884339047        9.8786053939        5.1538257393
  H        19.4308942877        9.9031260693        5.7883908061
  H         9.9370422559       10.7192830646        7.9493994352
  H        14.8777181052        7.6661231597        6.9692110616
  H        14.3384189464       11.1338443853        8.1119091133
  H        12.2125714916       10.8365431991        7.0234643494
  H        12.3324845646        9.1007799944        7.0070983915
  H        17.8326561187        9.2265786071       10.6436120545
  H        15.0025969726        8.5994675349       11.2891413529
  H         7.3194147464       11.3560693436        9.7486987715
  H         7.8155995925       10.5583835297        8.2165282904
  H         7.3972839979        9.6034764380        9.6541464170
  H        10.6673369405       11.5506059738       11.0956246977
  H        10.1757455714       12.3513485891        9.6004880117
  H         8.9681380000       12.2507632432       11.0351376048
  H         8.4547303511        4.8118387866        7.7109259239
  H         8.5556186277        6.3434913629        6.9036281087
  H        11.9948571974        8.8685611751       11.8744765825
  H        11.9208419590       10.8965157499        9.4492190223
  C        14.5719840656       10.5774276718        5.5160958871
  H        20.1274589768        9.8972687205        8.1097850172
  H        10.7991202379        5.5707238045       10.0134658174
  H        15.2025421949       10.3059475855        4.7101434816
  H        13.5935405631       10.4298896714        5.2439471866
  H        14.7553090185       11.6158111152        5.7256183517
  H         9.4784868275        9.7026473935       10.5886206669
      57
 i =      533, time =      266.500, E =      -287.9705783929
  C        17.3536535563        9.8184554755        6.1791878215
  C        16.3534174082        9.7101384689        7.1295176709
  C        16.8055357821        9.5253779592        8.4625915821
  C        18.1675190089        9.6491057955        8.8755777152
  C        19.0829670492        9.8536814933        7.8546429997
  C        18.6779641869        9.8612107363        6.5660352344
  C        15.8115634922        9.2193783305        9.4876563350
  C        14.4193130732        9.3531632857        9.1510943517
  C        14.0252475755       10.0500683531        7.8957490760
  C        14.8939794540        9.6269100453        6.7023663552
  C        13.5461986755        8.8405125726       10.0927510660
  C        12.0726338979        8.8475686777        9.8546959243
  C        11.6750911476        9.9665427437        8.8829316544
  C        12.5519190631        9.9629566933        7.6091251880
  C        11.5566808083        7.4679942290        9.4010160660
  C        10.3705844022        7.3857847824        8.5845083969
  C         9.6577060024        8.5071591711        8.2380501626
  C        10.2066680137        9.9133258275        8.6694232120
  N         9.3254279643       10.4228599342        9.8540192660
  C         9.7612044949       11.7591002963       10.4415342948
  O        11.3653717942        8.9895946720       11.1022864850
  O        12.0731879077        6.4329518718        9.9740813328
  C         9.7153270186        6.0686395821        8.6316795377
  O         9.9018289894        5.1910820657        9.6033257532
  O         8.4980714130        8.5336460956        7.7527361941
  O        13.9448715968        8.3557139424       11.2523057549
  O        14.4239519901        8.2751182429        6.3334390951
  O        16.1323075514        8.9004811478       10.6862298954
  O        18.5959847047        9.4318885699       10.1203855919
  N         8.8024024290        5.7803776668        7.6792175532
  C         7.8840757121       10.5124271633        9.3409237349
  H        17.0847411138        9.8801281963        5.1515445863
  H        19.4195189702        9.9075757320        5.7956623640
  H         9.9385709190       10.7075024246        7.9601097013
  H        14.8644948768        7.6720684347        6.9663156973
  H        14.3382465167       11.1351937969        8.1118082839
  H        12.2133508153       10.8360383244        7.0090986439
  H        12.3404738015        9.1075436882        6.9952699115
  H        17.8086756661        9.2252521534       10.6433464049
  H        15.0007245627        8.5929721039       11.3019677848
  H         7.3216398738       11.3490445589        9.7588956529
  H         7.8220346285       10.5577606935        8.2152305904
  H         7.3851588875        9.6070468666        9.6356675538
  H        10.6650956992       11.5404407827       11.0968803975
  H        10.1812016593       12.3449699319        9.6033876039
  H         8.9618655091       12.2477514351       11.0259245551
  H         8.4463588932        4.8030529254        7.7133855085
  H         8.5660405290        6.3398392629        6.8856443177
  H        11.9910083282        8.8789966354       11.8736453850
  H        11.9058240998       10.8963100468        9.4497436161
  C        14.5708216634       10.5789737982        5.5189927084
  H        20.1291435968        9.9029091650        8.0987579741
  H        10.8040292519        5.5702832916       10.0095521035
  H        15.2082902873       10.3210828498        4.7210689200
  H        13.5940409823       10.4366685832        5.2422521204
  H        14.7516549420       11.5987856069        5.7270970911
  H         9.4789053758        9.7111932081       10.5786575473
      57
 i =      534, time =      267.000, E =      -287.9713084643
  C        17.3546412763        9.8146477956        6.1751273388
  C        16.3550587629        9.7067639616        7.1295974517
  C        16.8063854368        9.5216807292        8.4615030907
  C        18.1664808973        9.6487035859        8.8766707575
  C        19.0831265154        9.8557817534        7.8529975449
  C        18.6761953657        9.8603324170        6.5632267939
  C        15.8080017257        9.2174798002        9.4884406959
  C        14.4171139555        9.3536113631        9.1501879903
  C        14.0240846528       10.0537162243        7.8985557409
  C        14.8938508217        9.6254167832        6.6992451026
  C        13.5412593119        8.8413244757       10.0945385612
  C        12.0745542521        8.8460178001        9.8541319576
  C        11.6771832834        9.9652245270        8.8828043470
  C        12.5521778904        9.9651490928        7.6120981449
  C        11.5585150607        7.4691769824        9.4018037179
  C        10.3706867359        7.3816617672        8.5834451376
  C         9.6536282459        8.5109621076        8.2350324947
  C        10.2089749915        9.9116677254        8.6695880123
  N         9.3295820324       10.4215749562        9.8509250540
  C         9.7605640685       11.7583681259       10.4433113785
  O        11.3668387641        8.9918322825       11.1034794099
  O        12.0725371410        6.4343108045        9.9744326268
  C         9.7143786876        6.0700506677        8.6311197411
  O         9.9011377085        5.1921800266        9.6018087254
  O         8.4978617025        8.5329383028        7.7546822565
  O        13.9434816168        8.3549678841       11.2529894940
  O        14.4244780911        8.2740646380        6.3321805324
  O        16.1358385916        8.9033653368       10.6841779331
  O        18.5995032011        9.4348298620       10.1189203664
  N         8.8077388385        5.7799517862        7.6816031677
  C         7.8842968636       10.5147199424        9.3395132971
  H        17.0810221259        9.8816866341        5.1472888108
  H        19.4092718480        9.9123622562        5.8018788208
  H         9.9401902305       10.6943184133        7.9693244252
  H        14.8507750941        7.6780715758        6.9627280453
  H        14.3366680257       11.1342846851        8.1106976376
  H        12.2147050370       10.8348956287        6.9950035175
  H        12.3483337956        9.1124452608        6.9825959144
  H        17.7823408805        9.2230143946       10.6451710990
  H        14.9986181341        8.5859190867       11.3140233110
  H         7.3249366860       11.3425244798        9.7699998153
  H         7.8295198908       10.5572030698        8.2168331949
  H         7.3721079467        9.6093426536        9.6172281365
  H        10.6600739392       11.5307861644       11.0970931785
  H        10.1851270381       12.3391495856        9.6070070917
  H         8.9560185828       12.2440674473       11.0155638900
  H         8.4380229931        4.7962692145        7.7155782712
  H         8.5765863135        6.3382373458        6.8667597824
  H        11.9864903303        8.8890380427       11.8706121145
  H        11.8908534303       10.8955665543        9.4493664559
  C        14.5700393168       10.5802462073        5.5222188748
  H        20.1318683318        9.9086915752        8.0879884907
  H        10.8096602622        5.5688346284       10.0056662651
  H        15.2157343486       10.3353639089        4.7286683595
  H        13.5882716810       10.4426606492        5.2383779995
  H        14.7484822249       11.5848054913        5.7301158497
  H         9.4783898781        9.7195735121       10.5695823697
      57
 i =      535, time =      267.500, E =      -287.9707915483
  C        17.3554187568        9.8108943726        6.1711571294
  C        16.3568263817        9.7032919720        7.1295639409
  C        16.8069719758        9.5180293409        8.4607786450
  C        18.1653817832        9.6482018561        8.8775245857
  C        19.0834613029        9.8578432947        7.8515935442
  C        18.6744443585        9.8595083046        6.5602635012
  C        15.8044448466        9.2157821580        9.4889839694
  C        14.4149303683        9.3538580941        9.1494684226
  C        14.0231100197       10.0576495558        7.9014801069
  C        14.8935340078        9.6240093755        6.6962419668
  C        13.5365352015        8.8421899924       10.0962005863
  C        12.0764478057        8.8443563339        9.8535653789
  C        11.6794808926        9.9639845623        8.8830015407
  C        12.5521432820        9.9675419582        7.6149694772
  C        11.5604173824        7.4700525581        9.4027592727
  C        10.3710833014        7.3772019964        8.5825618712
  C         9.6492083404        8.5151830435        8.2321165699
  C        10.2111371322        9.9101074003        8.6696286282
  N         9.3336026146       10.4204236053        9.8477352284
  C         9.7603350987       11.7574774655       10.4450836958
  O        11.3682275152        8.9941657886       11.1047556940
  O        12.0717309144        6.4358383469        9.9746634215
  C         9.7134246102        6.0714706093        8.6302429489
  O         9.9004589874        5.1934444508        9.6002565824
  O         8.4977009127        8.5321449833        7.7564803125
  O        13.9419269245        8.3542225955       11.2537615177
  O        14.4250856653        8.2731501746        6.3308716197
  O        16.1394810289        8.9061997045       10.6822348561
  O        18.6029673941        9.4378102084       10.1175052890
  N         8.8130080075        5.7791304869        7.6841490236
  C         7.8844569112       10.5169752652        9.3380148658
  H        17.0774166262        9.8832165787        5.1412810418
  H        19.4011292441        9.9174432665        5.8061272546
  H         9.9416973499       10.6807702312        7.9761350856
  H        14.8374189810        7.6831868127        6.9594048732
  H        14.3338149554       11.1313727211        8.1086719446
  H        12.2166866165       10.8329442881        6.9818544603
  H        12.3559536000        9.1156235905        6.9697181583
  H        17.7561978355        9.2204145144       10.6477457085
  H        14.9960763100        8.5784936679       11.3248974684
  H         7.3291278826       11.3368798953        9.7817738352
  H         7.8378310348       10.5569359332        8.2210840343
  H         7.3586096145        9.6103528321        9.5992445335
  H        10.6524490766       11.5219093619       11.0964379453
  H        10.1875290438       12.3341446003        9.6111780019
  H         8.9505753734       12.2399123707       11.0044502785
  H         8.4302900496        4.7924240791        7.7175205576
  H         8.5874701611        6.3377924130        6.8486352879
  H        11.9818350454        8.8984190817       11.8659795702
  H        11.8764349214       10.8944294419        9.4482001930
  C        14.5695769554       10.5811093365        5.5256768068
  H        20.1354952272        9.9145166536        8.0777410972
  H        10.8157345175        5.5663969954       10.0018195162
  H        15.2247523712       10.3484391432        4.7326387188
  H        13.5770456012       10.4477868508        5.2325150612
  H        14.7460655326       11.5756140715        5.7350607741
  H         9.4770727203        9.7268451939       10.5623279378
      57
 i =      536, time =      268.000, E =      -287.9696493054
  C        17.3559528290        9.8071870065        6.1672608734
  C        16.3587162656        9.6997159987        7.1293893595
  C        16.8072739981        9.5144123657        8.4604199188
  C        18.1642631466        9.6476056737        8.8781274573
  C        19.0839550297        9.8598689660        7.8504070058
  C        18.6726807677        9.8587351859        6.5572130221
  C        15.8009158337        9.2142924036        9.4892520805
  C        14.4127403107        9.3538967433        9.1489645232
  C        14.0223227162       10.0618320935        7.9044935260
  C        14.8930288097        9.6226827594        6.6933829648
  C        13.5320782587        8.8431167106       10.0977260469
  C        12.0782928751        8.8425981840        9.8530103335
  C        11.6819570665        9.9628057763        8.8835020824
  C        12.5518155659        9.9701210688        7.6176762913
  C        11.5623555961        7.4706150667        9.4038603258
  C        10.3717564811        7.3724963885        8.5818314176
  C         9.6445392426        8.5197380176        8.2293497314
  C        10.2131655859        9.9085806012        8.6695895456
  N         9.3374615688       10.4194386237        9.8444092348
  C         9.7605054345       11.7564015320       10.4468256186
  O        11.3695045588        8.9966007681       11.1060700770
  O        12.0707802538        6.4375246943        9.9747848273
  C         9.7125083852        6.0728832325        8.6290808124
  O         9.8997980877        5.1948787667        9.5986830276
  O         8.4975467130        8.5312779980        7.7581201101
  O        13.9402126300        8.3534733497       11.2546273990
  O        14.4257331132        8.2724277259        6.3294509011
  O        16.1432426827        8.9089819638       10.6804186933
  O        18.6062604763        9.4408090076       10.1162086004
  N         8.8181460403        5.7779352290        7.6867268826
  C         7.8845677214       10.5191587897        9.3364500517
  H        17.0740230887        9.8846733294        5.1338237940
  H        19.3957135821        9.9228671158        5.8077722344
  H         9.9429170180       10.6676513101        7.9798531138
  H        14.8249938072        7.6866018839        6.9572418767
  H        14.3298492196       11.1268615482        8.1058466997
  H        12.2193288150       10.8300761400        6.9699902037
  H        12.3633906091        9.1174250954        6.9571081260
  H        17.7318763375        9.2178529226       10.6500482361
  H        14.9928762492        8.5707459678       11.3344545016
  H         7.3341030847       11.3322966729        9.7941715098
  H         7.8468662779       10.5571786830        8.2275607448
  H         7.3449474280        9.6102464025        9.5817476255
  H        10.6424740284       11.5138449796       11.0951954584
  H        10.1885333506       12.3301058768        9.6157613413
  H         8.9453660593       12.2354330035       10.9928047693
  H         8.4234639561        4.7920145766        7.7192788307
  H         8.5990470240        6.3376457890        6.8325052310
  H        11.9775860406        8.9070661608       11.8604486968
  H        11.8627833520       10.8930738813        9.4463921234
  C        14.5693337939       10.5814783443        5.5292973429
  H        20.1398617746        9.9203914720        8.0680580151
  H        10.8220644319        5.5629833191        9.9979378443
  H        15.2351208164       10.3603436891        4.7331486613
  H        13.5616922441       10.4521778450        5.2249758326
  H        14.7445273776       11.5721991715        5.7422535568
  H         9.4750779411        9.7323319475       10.5575344622
      57
 i =      537, time =      268.500, E =      -287.9685372988
  C        17.3562137507        9.8035009246        6.1633931644
  C        16.3607309688        9.6960121198        7.1290478329
  C        16.8072723411        9.5108027662        8.4604235654
  C        18.1631594766        9.6469157047        8.8784761364
  C        19.0845993841        9.8618712776        7.8494059836
  C        18.6708860332        9.8580077011        6.5541105138
  C        15.7974213843        9.2130096766        9.4892169293
  C        14.4105139038        9.3537223798        9.1486995013
  C        14.0217113403       10.0662363345        7.9075809256
  C        14.8923345579        9.6214237797        6.6906801850
  C        13.5279163604        8.8441149954       10.0991135453
  C        12.0800759523        8.8407491330        9.8524774986
  C        11.6845953518        9.9616636813        8.8842856476
  C        12.5511974185        9.9728734783        7.6201708879
  C        11.5643057637        7.4708633073        9.4050891572
  C        10.3726918932        7.3676129972        8.5812234050
  C         9.6396953907        8.5245643476        8.2267669868
  C        10.2150793286        9.9070234330        8.6695093745
  N         9.3411522019       10.4186345942        9.8409040623
  C         9.7610517538       11.7551110559       10.4485139542
  O        11.3706394238        8.9991545973       11.1073787710
  O        12.0696929829        6.4393656357        9.9748096742
  C         9.7116711338        6.0742794789        8.6276626371
  O         9.8991573684        5.1964928555        9.5970934888
  O         8.4973533897        8.5303448113        7.7595977190
  O        13.9383339986        8.3527117495       11.2555955906
  O        14.4263895945        8.2719381244        6.3278585936
  O        16.1471530618        8.9117249589       10.6787353895
  O        18.6093085012        9.4438254594       10.1150706846
  N         8.8231252221        5.7763900482        7.6892319855
  C         7.8846347753       10.5212445406        9.3348505367
  H        17.0709461723        9.8860090270        5.1252881839
  H        19.3933922558        9.9286984487        5.8064199477
  H         9.9437043339       10.6556101962        7.9798977786
  H        14.8138917587        7.6876612848        6.9569929320
  H        14.3249576926       11.1212702118        8.1023526007
  H        12.2226381085       10.8262491300        6.9596280018
  H        12.3707387788        9.1182482398        6.9452119439
  H        17.7104334821        9.2156011302       10.6513745322
  H        14.9888103760        8.5626876932       11.3426346978
  H         7.3397996933       11.3288743036        9.8071828276
  H         7.8565578415       10.5581576016        8.2357120487
  H         7.3313763482        9.6092849518        9.5646733503
  H        10.6304917471       11.5065490690       11.0937291201
  H        10.1882911203       12.3271732254        9.6206157955
  H         8.9401821620       12.2307548701       10.9807952196
  H         8.4177088948        4.7952605153        7.7209304323
  H         8.6116382156        6.3370903757        6.8193475699
  H        11.9743214401        8.9149450395       11.8547722313
  H        11.8500457644       10.8916962851        9.4441045688
  C        14.5692081469       10.5813144585        5.5330096393
  H        20.1447711262        9.9263465052        8.0589291566
  H        10.8284838970        5.5585998445        9.9939236097
  H        15.2464629075       10.3712501096        4.7306212526
  H        13.5437771994       10.4560291447        5.2161523163
  H        14.7438655796       11.5748864245        5.7518940424
  H         9.4724950557        9.7355768127       10.5556178721
      57
 i =      538, time =      269.000, E =      -287.9677686371
  C        17.3561721325        9.7998104372        6.1594998290
  C        16.3628724352        9.6921531889        7.1285147557
  C        16.8069470575        9.5071733911        8.4607850105
  C        18.1621030436        9.6461303475        8.8785697277
  C        19.0853918620        9.8638635517        7.8485575081
  C        18.6690654904        9.8573229423        6.5509650009
  C        15.7939680692        9.2119324070        9.4888559377
  C        14.4082219349        9.3533303917        9.1486943517
  C        14.0212590447       10.0708276799        7.9107287210
  C        14.8914507311        9.6202174547        6.6881456271
  C        13.5240742062        8.8451945076       10.1003637271
  C        12.0817835389        8.8388137740        9.8519767954
  C        11.6873808874        9.9605327988        8.8853334006
  C        12.5502939361        9.9757813313        7.6224108684
  C        11.5662441849        7.4707964008        9.4064287032
  C        10.3738783295        7.3626142903        8.5807088470
  C         9.6347491568        8.5296043999        8.2244031399
  C        10.2168930820        9.9053858807        8.6694143218
  N         9.3446724600       10.4180081253        9.8371929968
  C         9.7619412380       11.7535787621       10.4501203353
  O        11.3716017927        9.0018464980       11.1086390236
  O        12.0684766449        6.4413560836        9.9747515415
  C         9.7109549393        6.0756517847        8.6260170158
  O         9.8985391189        5.1982979863        9.5954916159
  O         8.4970730416        8.5293515229        7.7609076112
  O        13.9362817661        8.3519287022       11.2566744549
  O        14.4270372503        8.2717067651        6.3260497737
  O        16.1512469994        8.9144444644       10.6771863117
  O        18.6120606468        9.4468650510       10.1141148071
  N         8.8279317600        5.7745216290        7.6915759267
  C         7.8846569486       10.5232083101        9.3332626635
  H        17.0683019098        9.8871674372        5.1160959587
  H        19.3942612691        9.9349865842        5.8019519269
  H         9.9439674954       10.6451315708        7.9758276187
  H        14.8043125281        7.6859618579        6.9591538572
  H        14.3193600796       11.1152387913        8.0983399592
  H        12.2265879149       10.8214936819        6.9509214608
  H        12.3780861284        9.1184860012        6.9344777064
  H        17.6925553477        9.2138354999       10.6512679654
  H        14.9837114037        8.5543265365       11.3493994106
  H         7.3461930089       11.3266459619        9.8207777257
  H         7.8668409139       10.5601107908        8.2448592269
  H         7.3181679574        9.6077851942        9.5479482865
  H        10.6169559346       11.4999386002       11.0924861230
  H        10.1869606367       12.3254934236        9.6255921176
  H         8.9348168316       12.2259893036       10.9685704192
  H         8.4130822257        4.8021456931        7.7225543979
  H         8.6254848388        6.3355871095        6.8099224028
  H        11.9726205747        8.9220258656       11.8496969048
  H        11.8383611717       10.8905066463        9.4415102261
  C        14.5691156103       10.5806313792        5.5367391036
  H        20.1499934668        9.9324118443        8.0503409743
  H        10.8348286775        5.5532545260        9.9896771535
  H        15.2582637090       10.3813845919        4.7256478724
  H        13.5249088411       10.4595421924        5.2064771089
  H        14.7439573604       11.5833218477        5.7640211969
  H         9.4693728912        9.7363749004       10.5567312715
      57
 i =      539, time =      269.500, E =      -287.9672800778
  C        17.3558026565        9.7961437278        6.1555798843
  C        16.3651092964        9.6881672660        7.1277760121
  C        16.8062845128        9.5035512215        8.4614907277
  C        18.1611390951        9.6452582853        8.8784081130
  C        19.0863213373        9.8658301530        7.8478395406
  C        18.6672765446        9.8566911413        6.5478048840
  C        15.7906137958        9.2110731021        9.4881596338
  C        14.4058705336        9.3527238777        9.1489664158
  C        14.0209500910       10.0754958110        7.9138778604
  C        14.8903913330        9.6190650307        6.6858285406
  C        13.5206286744        8.8463476280       10.1014612675
  C        12.0833774206        8.8368250186        9.8515245355
  C        11.6902582037        9.9594047237        8.8866114233
  C        12.5491284455        9.9787801164        7.6243297738
  C        11.5681185236        7.4704167880        9.4078422098
  C        10.3752888297        7.3576321645        8.5802662530
  C         9.6298443004        8.5347295559        8.2223271915
  C        10.2185884031        9.9036626813        8.6693141342
  N         9.3479734788       10.4175438097        9.8333254278
  C         9.7631162138       11.7518048837       10.4515879274
  O        11.3723527216        9.0046559614       11.1097968570
  O        12.0671574724        6.4434600413        9.9746259933
  C         9.7104138401        6.0769731474        8.6241972268
  O         9.8979539544        5.2002791027        9.5939037134
  O         8.4966606725        8.5283179926        7.7620243755
  O        13.9340736317        8.3511262641       11.2578552819
  O        14.4276642754        8.2717396001        6.3240291347
  O        16.1555009868        8.9171182550       10.6757901788
  O        18.6144443585        9.4498933256       10.1133650151
  N         8.8324959473        5.7723890262        7.6936541400
  C         7.8846279049       10.5250019242        9.3317683034
  H        17.0662426753        9.8880703125        5.1068209484
  H        19.3980964886        9.9416596519        5.7946261634
  H         9.9436943629       10.6366147483        7.9674937057
  H        14.7963510464        7.6814859238        6.9638128923
  H        14.3133910840       11.1096033612        8.0940371490
  H        12.2310561081       10.8159893165        6.9440782736
  H        12.3853982220        9.1184949210        6.9254833041
  H        17.6789131022        9.2126883045       10.6494654131
  H        14.9775399788        8.5457931673       11.3546402614
  H         7.3531967812       11.3256034739        9.8346933341
  H         7.8774991206       10.5632537496        8.2540809104
  H         7.3057909814        9.6061123945        9.5317411390
  H        10.6026284698       11.4939874225       11.0920081364
  H        10.1847293252       12.3252289732        9.6304712107
  H         8.9291635945       12.2212955575       10.9564341471
  H         8.4095883457        4.8122931723        7.7242072259
  H         8.6405375465        6.3327928555        6.8048669870
  H        11.9730069506        8.9281899322       11.8459393343
  H        11.8280247308       10.8897293652        9.4388228831
  C        14.5689974484       10.5795067167        5.5403612703
  H        20.1552025061        9.9385268257        8.0424044643
  H        10.8408430427        5.5470423536        9.9851644528
  H        15.2697530428       10.3908529747        4.7190063379
  H        13.5068601068       10.4628496193        5.1965253874
  H        14.7445725749       11.5963859129        5.7783234331
  H         9.4657691116        9.7348081792       10.5606898872
      57
 i =      540, time =      270.000, E =      -287.9667153664
  C        17.3550864201        9.7924882546        6.1515900236
  C        16.3674311640        9.6840397213        7.1268156886
  C        16.8052714869        9.4999247443        8.4625254379
  C        18.1602976456        9.6442990911        8.8779941302
  C        19.0873859244        9.8677773521        7.8472190839
  C        18.6655779301        9.8561181464        6.5446004753
  C        15.7873791739        9.2104293861        9.4871256489
  C        14.4034430865        9.3519050078        9.1495274199
  C        14.0207591338       10.0801752037        7.9170052303
  C        14.8891630761        9.6179535322        6.6837495829
  C        13.5176079351        8.8475765487       10.1024073061
  C        12.0848393021        8.8347949303        9.8511305126
  C        11.6932025114        9.9582609438        8.8880973152
  C        12.5477207192        9.9818347506        7.6258985574
  C        11.5698982046        7.4697304667        9.4093071105
  C        10.3769101857        7.3527391057        8.5798696832
  C         9.6250671568        8.5398696264        8.2205784648
  C        10.2201594621        9.9018549688        8.6691958288
  N         9.3510499776       10.4171995605        9.8293316926
  C         9.7645176144       11.7497804744       10.4528747059
  O        11.3728758425        9.0075902928       11.1108266425
  O        12.0657496214        6.4456610584        9.9744494802
  C         9.7100920294        6.0782332604        8.6222390687
  O         9.8974054896        5.2024396696        9.5923373571
  O         8.4960691777        8.5272524970        7.7629374903
  O        13.9317021949        8.3502977927       11.2591392206
  O        14.4282809592        8.2720146290        6.3218076135
  O        16.1599343573        8.9197551129       10.6745423101
  O        18.6164331231        9.4529127141       10.1128246333
  N         8.8368167741        5.7700374458        7.6954087341
  C         7.8845385587       10.5266067201        9.3304381597
  H        17.0648736303        9.8886522378        5.0979112874
  H        19.4043983572        9.9486793057        5.7849378119
  H         9.9429773897       10.6300575262        7.9550022323
  H        14.7897532201        7.6745899222        6.9706675532
  H        14.3073439406       11.1051916320        8.0896391229
  H        12.2359251364       10.8099449105        6.9391241827
  H        12.3927016351        9.1185762256        6.9186263404
  H        17.6697666024        9.2122212941       10.6458534528
  H        14.9702748876        8.5371303136       11.3583594303
  H         7.3608199626       11.3256403019        9.8487786009
  H         7.8884305588       10.5678199495        8.2625086220
  H         7.2945503672        9.6046088523        9.5160378056
  H        10.5881974589       11.4885616676       11.0928700502
  H        10.1817759426       12.3264956419        9.6351092102
  H         8.9231000753       12.2167481245       10.9445229468
  H         8.4070459986        4.8251272968        7.7259639350
  H         8.6568129481        6.3285259236        6.8044205135
  H        11.9758050010        8.9334227798       11.8439361569
  H        11.8191778187       10.8895502851        9.4362181733
  C        14.5688184720       10.5780522645        5.5438043714
  H        20.1601312850        9.9446957937        8.0351349333
  H        10.8463487543        5.5400120098        9.9803150628
  H        15.2802781532       10.3998759648        4.7114633820
  H        13.4909737028       10.4660915387        5.1867318352
  H        14.7454160752       11.6125967312        5.7944773661
  H         9.4616836600        9.7312520285       10.5670062125
      57
 i =      541, time =      270.500, E =      -287.9657303942
  C        17.3540206624        9.7888703973        6.1475336140
  C        16.3698003964        9.6797999855        7.1256324468
  C        16.8039104416        9.4963229164        8.4638570813
  C        18.1596133783        9.6432623129        8.8773354962
  C        19.0885711906        9.8696903305        7.8466687687
  C        18.6640598398        9.8556186967        6.5413398549
  C        15.7843201005        9.2100025665        9.4857745742
  C        14.4009516279        9.3508882377        9.1503771917
  C        14.0206606273       10.0847506900        7.9200568078
  C        14.8877878725        9.6168816046        6.6819506117
  C        13.5150652106        8.8488681055       10.1031956752
  C        12.0861369516        8.8327575267        9.8508075627
  C        11.6961581807        9.9570992958        8.8897539789
  C        12.5461113447        9.9848767394        7.6270859625
  C        11.5715345056        7.4687552015        9.4107852303
  C        10.3787128782        7.3480542729        8.5794992314
  C         9.6205488117        8.5449037894        8.2192098754
  C        10.2215768446        9.9000062541        8.6690262044
  N         9.3538674313       10.4169233920        9.8253010269
  C         9.7660648921       11.7475261605       10.4539247790
  O        11.3731653652        9.0106232409       11.1117113460
  O        12.0642833233        6.4479164072        9.9742414215
  C         9.7100338982        6.0794101499        8.6201985056
  O         9.8969029818        5.2047579609        9.5908156911
  O         8.4952607312        8.5261739020        7.7636276370
  O        13.9291826458        8.3494455854       11.2605115500
  O        14.4289018969        8.2724862042        6.3194416803
  O        16.1645165178        8.9223358136       10.6734452274
  O        18.6179913294        9.4558957985       10.1124955163
  N         8.8408628506        5.7675431962        7.6967856568
  C         7.8843797738       10.5279962096        9.3293552088
  H        17.0642853382        9.8888458669        5.0898473543
  H        19.4124002766        9.9558997360        5.7736844942
  H         9.9420131077       10.6252571984        7.9388896617
  H        14.7841582239        7.6660230361        6.9790006552
  H        14.3015728010       11.1028590859        8.0853836937
  H        12.2409902904       10.8037095771        6.9360501794
  H        12.3999229180        9.1189539722        6.9142937735
  H        17.6653219452        9.2124665129       10.6404718090
  H        14.9620568189        8.5284780936       11.3605544619
  H         7.3690067801       11.3265902369        9.8627000755
  H         7.8994223863       10.5739850284        8.2692279323
  H         7.2848331929        9.6035962483        9.5009982068
  H        10.5745169335       11.4835667436       11.0956399567
  H        10.1783070793       12.3293549313        9.6393506028
  H         8.9166269595       12.2124303531       10.9330626025
  H         8.4051613879        4.8396735644        7.7278811680
  H         8.6740784287        6.3228281463        6.8085233220
  H        11.9810610680        8.9376840977       11.8438387410
  H        11.8120280227       10.8901110275        9.4338762273
  C        14.5685652953       10.5764162877        5.5469746761
  H        20.1644838310        9.9508565549        8.0286263037
  H        10.8511228364        5.5322979201        9.9751257680
  H        15.2891231863       10.4085595463        4.7038390532
  H        13.4784860569       10.4693370078        5.1775782241
  H        14.7461674934       11.6301126264        5.8119026430
  H         9.4571541557        9.7263251460       10.5748906921
      57
 i =      542, time =      271.000, E =      -287.9643029901
  C        17.3526108601        9.7852955569        6.1433989661
  C        16.3721898458        9.6754552642        7.1242257623
  C        16.8022061667        9.4927559702        8.4654516574
  C        18.1591100213        9.6421525304        8.8764390171
  C        19.0898652332        9.8715649792        7.8461567809
  C        18.6628050585        9.8552056076        6.5379857537
  C        15.7814731587        9.2097856741        9.4841351766
  C        14.3983982832        9.3496884382        9.1515105536
  C        14.0206280067       10.0891425628        7.9230006705
  C        14.8862835490        9.6158418509        6.6804582432
  C        13.5130252911        8.8502132301       10.1038293381
  C        12.0872497389        8.8307355909        9.8505647109
  C        11.6990872440        9.9559169729        8.8915534977
  C        12.5443392785        9.9878556365        7.6278878294
  C        11.5729914704        7.4675115160        9.4122469367
  C        10.3806759903        7.3436612317        8.5791334124
  C         9.6163816745        8.5497465621        8.2182562490
  C        10.2228165973        9.8981675670        8.6687546822
  N         9.3564128853       10.4166554383        9.8213086424
  C         9.7676845948       11.7450599140       10.4546952233
  O        11.3732378018        9.0137420368       11.1124617581
  O        12.0627820274        6.4501928929        9.9740213476
  C         9.7102765424        6.0804905311        8.6181184965
  O         9.8964511778        5.2072214757        9.5893520628
  O         8.4942009369        8.5250942862        7.7640838204
  O        13.9265152662        8.3485677967       11.2619620504
  O        14.4295501450        8.2730967153        6.3169894405
  O        16.1692350860        8.9248557029       10.6724878579
  O        18.6191076090        9.4588341500       10.1123695425
  N         8.8446445820        5.7649736727        7.6977678307
  C         7.8841438012       10.5291644103        9.3285812922
  H        17.0645175921        9.8885982859        5.0829600401
  H        19.4212653840        9.9631899674        5.7617119839
  H         9.9410663042       10.6217569300        7.9198905235
  H        14.7790795076        7.6566912756        6.9879232317
  H        14.2963624214       11.1033009956        8.0814613529
  H        12.2460435251       10.7976645722        6.9347203911
  H        12.4070084013        9.1197639791        6.9127161432
  H        17.6655893820        9.2134236493       10.6334441476
  H        14.9530818933        8.5199322349       11.3612891325
  H         7.3777454978       11.3282410205        9.8761860585
  H         7.9103295873       10.5819213992        8.2735370272
  H         7.2768973623        9.6033236167        9.4866973779
  H        10.5622853057       11.4788803904       11.1008166580
  H        10.1745036794       12.3338115627        9.6431215381
  H         8.9097805237       12.2083555864       10.9221693945
  H         8.4034902165        4.8547980248        7.7300246307
  H         8.6921196011        6.3159084258        6.8167658217
  H        11.9885477428        8.9409991922       11.8454435907
  H        11.8066898593       10.8914830709        9.4319255034
  C        14.5682379436       10.5747417391        5.5498155546
  H        20.1680399384        9.9569823629        8.0229281749
  H        10.8549983410        5.5240080076        9.9695880878
  H        15.2957405868       10.4170311661        4.6968301700
  H        13.4702261626       10.4726379111        5.1694165043
  H        14.7465365999       11.6472219601        5.8300746336
  H         9.4522095053        9.7207363997       10.5834550154
      57
 i =      543, time =      271.500, E =      -287.9626685190
  C        17.3508643160        9.7817458987        6.1391567217
  C        16.3745857461        9.6709852242        7.1225909903
  C        16.8001590757        9.4892130459        8.4672797247
  C        18.1588022246        9.6409672699        8.8753046822
  C        19.0912605956        9.8734086171        7.8456479796
  C        18.6618827010        9.8548896464        6.5344795658
  C        15.7788560203        9.2097671302        9.4822371892
  C        14.3957724496        9.3483164865        9.1529232265
  C        14.0206380067       10.0933163010        7.9258290563
  C        14.8846597471        9.6148211643        6.6792870210
  C        13.5114905604        8.8516090204       10.1043182884
  C        12.0881670224        8.8287388318        9.8504082143
  C        11.7019720890        9.9547102338        8.8934821000
  C        12.5424358885        9.9907424809        7.6283210287
  C        11.5742450709        7.4660166119        9.4136730479
  C        10.3827917872        7.3396079451        8.5787506899
  C         9.6126184124        8.5543498991        8.2177378966
  C        10.2238616790        9.8963878031        8.6683187935
  N         9.3586916211       10.4163360962        9.8174040931
  C         9.7693216279       11.7423891607       10.4551572670
  O        11.3731260835        9.0169518962       11.1131116123
  O        12.0612600687        6.4524701875        9.9738078827
  C         9.7108523883        6.0814698758        8.6160255506
  O         9.8960513396        5.2098315926        9.5879491489
  O         8.4928560185        8.5240178862        7.7643004393
  O        13.9236808652        8.3476574974       11.2634878805
  O        14.4302525252        8.2737894297        6.3144969868
  O        16.1741008956        8.9273253793       10.6716481860
  O        18.6197874271        9.4617399055       10.1124331534
  N         8.8482107502        5.7623774234        7.6983710023
  C         7.8838252184       10.5301230784        9.3281515604
  H        17.0655687556        9.8878668551        5.0774219940
  H        19.4302154953        9.9704543867        5.7497838142
  H         9.9404297953       10.6189612499        7.8987765448
  H        14.7740049512        7.6474813943        6.9965549771
  H        14.2919014675       11.1069908474        8.0780002434
  H        12.2508875829       10.7922017011        6.9349111622
  H        12.4139297111        9.1210564160        6.9140027316
  H        17.6704823827        9.2150768796       10.6249319292
  H        14.9435800917        8.5115372955       11.3606649467
  H         7.3870732623       11.3303719210        9.8890516754
  H         7.9210805974       10.5918236309        8.2750192461
  H         7.2708809818        9.6039605658        9.4731237907
  H        10.5519670132       11.4743848992       11.1087982864
  H        10.1705028333       12.3398365416        9.6464353144
  H         8.9026199254       12.2044697552       10.9118522913
  H         8.4014729490        4.8693230055        7.7324732155
  H         8.7107769869        6.3081202488        6.8284580338
  H        11.9978435310        8.9434394919       11.8482729310
  H        11.8032092859       10.8936704960        9.4304387699
  C        14.5678432721       10.5731492215        5.5523045626
  H        20.1706616137        9.9630879686        8.0180550830
  H        10.8578613055        5.5152040940        9.9636815624
  H        15.2997535524       10.4254355553        4.6909734069
  H        13.4666803923       10.4760361262        5.1624710256
  H        14.7462844851       11.6625211655        5.8485991234
  H         9.4468692517        9.7151616342       10.5918498889
      57
 i =      544, time =      272.000, E =      -287.9611852645
  C        17.3487953676        9.7782017338        6.1347843703
  C        16.3769736811        9.6663665187        7.1207252895
  C        16.7977723105        9.4856835706        8.4693093739
  C        18.1587003090        9.6397028853        8.8739281084
  C        19.0927468551        9.8752284327        7.8451071643
  C        18.6613529644        9.8546819965        6.5307652046
  C        15.7764862838        9.2099342226        9.4801178941
  C        14.3930656360        9.3467845574        9.1546079713
  C        14.0206733836       10.0972608022        7.9285402662
  C        14.8829253435        9.6138074685        6.6784511625
  C        13.5104578560        8.8530511102       10.1046745175
  C        12.0888796068        8.8267761208        9.8503441351
  C        11.7047976997        9.9534815023        8.8955309398
  C        12.5404329767        9.9935127340        7.6284140285
  C        11.5752728497        7.4642891613        9.4150459316
  C        10.3850552850        7.3359364138        8.5783314984
  C         9.6092989073        8.5586716181        8.2176698202
  C        10.2246958637        9.8947178791        8.6676510424
  N         9.3607086862       10.4159123909        9.8136297097
  C         9.7709366176       11.7395210778       10.4552932804
  O        11.3728729026        9.0202589610       11.1137060572
  O        12.0597313605        6.4547276320        9.9736200466
  C         9.7117902546        6.0823448377        8.6139410507
  O         9.8957043355        5.2125889598        9.5866082902
  O         8.4911976938        8.5229476515        7.7642726194
  O        13.9206552112        8.3467077407       11.2650861889
  O        14.4310326974        8.2745128894        6.3120050362
  O        16.1791212632        8.9297553560       10.6709009063
  O        18.6200418988        9.4646282356       10.1126699584
  N         8.8516198406        5.7597904000        7.6986352231
  C         7.8834235487       10.5308925794        9.3280757542
  H        17.0674010597        9.8866176582        5.0732927622
  H        19.4385475921        9.9776000352        5.7385826767
  H         9.9403975791       10.6162506879        7.8763641747
  H        14.7684878001        7.6392050850        7.0040878845
  H        14.2883008136       11.1141321902        8.0750849305
  H        12.2553121041       10.7877464542        6.9363482615
  H        12.4206418696        9.1227953079        6.9181768467
  H        17.6798537582        9.2173933291       10.6151622870
  H        14.9338592683        8.5033382793       11.3587983539
  H         7.3970201918       11.3327672506        9.9011294315
  H         7.9316033968       10.6038712351        8.2735587890
  H         7.2668638157        9.6055989164        9.4602674895
  H        10.5438145304       11.4700232351       11.1198159387
  H        10.1664149453       12.3473527926        9.6493678800
  H         8.8952575179       12.2006829620       10.9020891649
  H         8.3984945671        4.8820534595        7.7353071842
  H         8.7298520589        6.2999991770        6.8426080732
  H        12.0083771660        8.9450861379       11.8516710766
  H        11.8016147597       10.8966069668        9.4294475469
  C        14.5673932062       10.5717414039        5.5544325964
  H        20.1722714945        9.9691943330        8.0140289357
  H        10.8596248411        5.5059451659        9.9574062478
  H        15.3009037274       10.4338837534        4.6866827329
  H        13.4681072719       10.4795496199        5.1568993609
  H        14.7452231172       11.6748612233        5.8671285959
  H         9.4411731546        9.7102048386       10.5992933450
      57
 i =      545, time =      272.500, E =      -287.9603161824
  C        17.3464731281        9.7747184998        6.1303630122
  C        16.3792867525        9.6616746917        7.1186700483
  C        16.7951070499        9.4822337746        8.4714603838
  C        18.1588109978        9.6383827281        8.8723333256
  C        19.0942771076        9.8769920806        7.8445112237
  C        18.6612715314        9.8545969989        6.5268750700
  C        15.7744295939        9.2102682435        9.4778682523
  C        14.3903315917        9.3451407807        9.1565157923
  C        14.0207227308       10.1009073668        7.9310806039
  C        14.8811268086        9.6128117876        6.6779789814
  C        13.5099361859        8.8545017027       10.1049057017
  C        12.0893661398        8.8248978444        9.8503789850
  C        11.7074907228        9.9522659305        8.8976500714
  C        12.5384059490        9.9960889138        7.6282060362
  C        11.5760338666        7.4623887123        9.4163201125
  C        10.3874129929        7.3327599358        8.5778663068
  C         9.6065177929        8.5625830693        8.2180599778
  C        10.2252898578        9.8932404049        8.6667014929
  N         9.3624271889       10.4153509852        9.8100976463
  C         9.7724749432       11.7365244519       10.4550999424
  O        11.3725320775        9.0235980857       11.1142820967
  O        12.0582423396        6.4568957617        9.9734809646
  C         9.7130929460        6.0830944788        8.6119265063
  O         9.8954169895        5.2154325276        9.5853585606
  O         8.4892430377        8.5219086614        7.7639993746
  O        13.9174774142        8.3457328636       11.2667192104
  O        14.4318918911        8.2752092375        6.3095987385
  O        16.1841890662        8.9321038814       10.6702340593
  O        18.6198869394        9.4674550385       10.1130532989
  N         8.8548605385        5.7572815461        7.6986210841
  C         7.8829547676       10.5314868730        9.3283342808
  H        17.0698944599        9.8848583214        5.0705941054
  H        19.4454982813        9.9843907172        5.7289069304
  H         9.9412319525       10.6131064101        7.8539489585
  H        14.7622999786        7.6327032521        7.0097032429
  H        14.2856571726       11.1244389211        8.0728138781
  H        12.2590120992       10.7848188668        6.9386863575
  H        12.4269420076        9.1248216643        6.9250605445
  H        17.6932390021        9.2202621574       10.6046564484
  H        14.9245029475        8.4955542345       11.3558689022
  H         7.4073794740       11.3351767866        9.9120267793
  H         7.9415905055       10.6179354384        8.2694187875
  H         7.2649333348        9.6082031431        9.4483873825
  H        10.5379906124       11.4659077477       11.1336264647
  H        10.1624146673       12.3560606791        9.6519908483
  H         8.8880053154       12.1969610976       10.8930428051
  H         8.3940373518        4.8916746424        7.7385374904
  H         8.7487033623        6.2924352404        6.8576083439
  H        12.0192747777        8.9459926240       11.8548371977
  H        11.8019356711       10.9000901104        9.4289623302
  C        14.5669138344       10.5706304144        5.5561607866
  H        20.1728299582        9.9751968147        8.0109582232
  H        10.8602022512        5.4964905254        9.9509231797
  H        15.2990556129       10.4422720218        4.6843248742
  H        13.4744765740       10.4830989763        5.1529018188
  H        14.7432443081       11.6831178321        5.8849684292
  H         9.4353062852        9.7064598406       10.6049664789
      57
 i =      546, time =      273.000, E =      -287.9603620084
  C        17.3439440613        9.7712925817        6.1259127251
  C        16.3814970549        9.6569104277        7.1164415855
  C        16.7921942792        9.4788726347        8.4736812515
  C        18.1591313501        9.6370098485        8.8705218840
  C        19.0958241485        9.8786967475        7.8438300638
  C        18.6616634255        9.8546425860        6.5227935129
  C        15.7727067342        9.2107502140        9.4755512842
  C        14.3875847948        9.3434115822        9.1586185610
  C        14.0207817382       10.1042798159        7.9334475402
  C        14.8792828347        9.6118302400        6.6778781782
  C        13.5099037194        8.8559443397       10.1050293746
  C        12.0896220228        8.8231206681        9.8505162035
  C        11.7100275052        9.9510837327        8.8998253738
  C        12.5363961676        9.9984499197        7.6277493807
  C        11.5765101324        7.4603511070        9.4174759017
  C        10.3898478280        7.3301201366        8.5773417336
  C         9.6042944208        8.5660357709        8.2189018690
  C        10.2256363365        9.8920005694        8.6654202300
  N         9.3638467185       10.4146254454        9.8068426463
  C         9.7739298195       11.7334207507       10.4545970024
  O        11.3721534593        9.0269582404       11.1148839376
  O        12.0568130658        6.4589430641        9.9734095684
  C         9.7147678743        6.0837149739        8.6100035568
  O         9.8951887607        5.2183453398        9.5842051712
  O         8.4869948642        8.5209074294        7.7634848104
  O        13.9141382932        8.3447328998       11.2683754245
  O        14.4328368943        8.2758452027        6.3073093329
  O        16.1892735006        8.9343701745       10.6696215317
  O        18.6193589321        9.4702271853       10.1135529821
  N         8.8579718891        5.7548442773        7.6984155828
  C         7.8824377784       10.5319433168        9.3288754231
  H        17.0729150383        9.8825954471        5.0691464670
  H        19.4506029694        9.9907285418        5.7212034625
  H         9.9431322944       10.6090646269        7.8323870662
  H        14.7552466125        7.6284654931        7.0129275222
  H        14.2839149313       11.1373973484        8.0711888566
  H        12.2617777796       10.7838110826        6.9415919067
  H        12.4327302440        9.1269220598        6.9344156892
  H        17.7101232655        9.2235617422       10.5938813512
  H        14.9159654222        8.4882605633       11.3520465724
  H         7.4180759340       11.3374216559        9.9216036925
  H         7.9508976115       10.6340064586        8.2631700011
  H         7.2650160288        9.6116623955        9.4375153234
  H        10.5342425793       11.4621552689       11.1498963834
  H        10.1585841631       12.3657198852        9.6544743811
  H         8.8810792520       12.1931928686       10.8846938261
  H         8.3876944817        4.8974596104        7.7421986741
  H         8.7670019730        6.2863025929        6.8718697245
  H        12.0298489343        8.9462444365       11.8570710880
  H        11.8041290229       10.9039007460        9.4289370835
  C        14.5664287069       10.5698810199        5.5575047240
  H        20.1724043133        9.9810972760        8.0088771800
  H        10.8595946091        5.4869505414        9.9443204577
  H        15.2942697814       10.4506039434        4.6840301446
  H        13.4854823775       10.4866422446        5.1504917272
  H        14.7402841584       11.6866976315        5.9017976756
  H         9.4293777805        9.7042839591       10.6083482169
      57
 i =      547, time =      273.500, E =      -287.9613457432
  C        17.3412650857        9.7679238402        6.1214678862
  C        16.3835738683        9.6520801960        7.1140618827
  C        16.7890746631        9.4756138876        8.4759153088
  C        18.1596524847        9.6355886692        8.8684971717
  C        19.0973556638        9.8803370680        7.8430362107
  C        18.6625342460        9.8548240711        6.5185217479
  C        15.7713359785        9.2113594915        9.4732363494
  C        14.3848476414        9.3416273611        9.1608812031
  C        14.0208511702       10.1074178753        7.9356399005
  C        14.8774137754        9.6108618543        6.6781517127
  C        13.5103291954        8.8573585985       10.1050663149
  C        12.0896453780        8.8214622751        9.8507581702
  C        11.7123842895        9.9499600541        8.9020424496
  C        12.5344438368       10.0005844563        7.6271019719
  C        11.5766878037        7.4582165979        9.4184949509
  C        10.3923398378        7.3280535473        8.5767477814
  C         9.6026332597        8.5689831068        8.2201783820
  C        10.2257349956        9.8910341889        8.6637707252
  N         9.3649664472       10.4137236924        9.8038880893
  C         9.7753106665       11.7302332645       10.4538211410
  O        11.3717822798        9.0303258138       11.1155473821
  O        12.0554633481        6.4608366678        9.9734239230
  C         9.7168125743        6.0842038486        8.6081904875
  O         9.8950178123        5.2213053086        9.5831532766
  O         8.4844694955        8.5199509799        7.7627372292
  O        13.9106343901        8.3437102555       11.2700427479
  O        14.4338670988        8.2764006670        6.3051569615
  O        16.1943340256        8.9365518226       10.6690379591
  O        18.6185104957        9.4729524780       10.1141304049
  N         8.8609735538        5.7524398151        7.6981135066
  C         7.8819007221       10.5323071844        9.3296255654
  H        17.0762933930        9.8798528821        5.0686619094
  H        19.4535557763        9.9965328606        5.7157610681
  H         9.9462288414       10.6037891745        7.8124320591
  H        14.7472586018        7.6267638521        7.0135104557
  H        14.2829548917       11.1522358412        8.0701813550
  H        12.2634300852       10.7850291714        6.9447618225
  H        12.4378948407        9.1288105574        6.9458961825
  H        17.7297548723        9.2271071745       10.5834274063
  H        14.9086998132        8.4815306541       11.3475072390
  H         7.4289936407       11.3393624756        9.9297626464
  H         7.9593592420       10.6519870115        8.2556149960
  H         7.2669630069        9.6157717847        9.4276845773
  H        10.5321122289       11.4589456970       11.1680595848
  H        10.1549889235       12.3760390570        9.6570140770
  H         8.8747062908       12.1892692845       10.8770252358
  H         8.3793103858        4.8991747531        7.7462889428
  H         8.7844296238        6.2824939151        6.8837642837
  H        12.0394848315        8.9459193158       11.8577920417
  H        11.8081203385       10.9077769726        9.4293010166
  C        14.5659674571       10.5695376795        5.5584957344
  H        20.1711275370        9.9868967195        8.0078197670
  H        10.8578613143        5.4774461832        9.9377218102
  H        15.2867655949       10.4588462820        4.6857745740
  H        13.5005417816       10.4901150822        5.1495951487
  H        14.7363309495       11.6852833233        5.9173470858
  H         9.4235125631        9.7038774923       10.6090977374
      57
 i =      548, time =      274.000, E =      -287.9630233332
  C        17.3384829065        9.7645919783        6.1170444381
  C        16.3854987087        9.6471622161        7.1115413110
  C        16.7857759077        9.4724527902        8.4781174545
  C        18.1603634426        9.6341147841        8.8662510553
  C        19.0988461071        9.8819167850        7.8420995031
  C        18.6638767906        9.8551451402        6.5140479173
  C        15.7703225121        9.2120788348        9.4709797792
  C        14.3821315178        9.3398094316        9.1632784250
  C        14.0209353953       10.1103913397        7.9376720754
  C        14.8755282959        9.6099016527        6.6787994465
  C        13.5111754744        8.8587303858       10.1050406999
  C        12.0894371519        8.8199295207        9.8511075952
  C        11.7145539275        9.9489152803        8.9043016758
  C        12.5325727370       10.0025083617        7.6263186327
  C        11.5765587361        7.4560138928        9.4193681405
  C        10.3948835560        7.3265774597        8.5760723699
  C         9.6015131615        8.5714007767        8.2218723059
  C        10.2255930779        9.8903605367        8.6617195213
  N         9.3657931271       10.4126414424        9.8012250893
  C         9.7766474078       11.7269650630       10.4528163598
  O        11.3714536671        9.0337094693       11.1163016926
  O        12.0542045217        6.4625563642        9.9735408564
  C         9.7192305311        6.0845624510        8.6064891371
  O         9.8948989484        5.2243068062        9.5822012573
  O         8.4816783143        8.5190401879        7.7617639170
  O        13.9069457180        8.3426625235       11.2717209321
  O        14.4349823783        8.2768729103        6.3031351435
  O        16.1993581277        8.9386610352       10.6684557262
  O        18.6174082216        9.4756599420       10.1147408639
  N         8.8638815215        5.7499884539        7.6977976122
  C         7.8813765550       10.5326329914        9.3305032865
  H        17.0798562646        9.8766505152        5.0687600002
  H        19.4542325497       10.0017848822        5.7126716214
  H         9.9506027894       10.5970399800        7.7945746036
  H        14.7383285136        7.6276364136        7.0114344248
  H        14.2826127084       11.1681261110        8.0697384160
  H        12.2638458392       10.7886622912        6.9479802482
  H        12.4423529655        9.1301561611        6.9591435377
  H        17.7512284393        9.2306562145       10.5739527591
  H        14.9030552346        8.4753825421       11.3423936357
  H         7.4400529033       11.3409175790        9.9365095724
  H         7.9668545224       10.6718211107        8.2476302541
  H         7.2705691797        9.6202689206        9.4188595609
  H        10.5309981784       11.4564714042       11.1875025027
  H        10.1516572879       12.3867618363        9.6598307803
  H         8.8690629911       12.1850656089       10.8699756310
  H         8.3689684787        4.8971327674        7.7507899402
  H         8.8008245881        6.2817380919        6.8919577018
  H        12.0477503450        8.9450811274       11.8565909517
  H        11.8138341877       10.9114624466        9.4299723378
  C        14.5655640414       10.5696234404        5.5591887878
  H        20.1691779716        9.9926360075        8.0078103559
  H        10.8551112942        5.4680406721        9.9312381518
  H        15.2768674378       10.4669915982        4.6893897749
  H        13.5188907771       10.4934552518        5.1500360042
  H        14.7313918635       11.6788040516        5.9315082007
  H         9.4178033911        9.7052816341       10.6070636992
      57
 i =      549, time =      274.500, E =      -287.9648541980
  C        17.3356967040        9.7613353525        6.1127417438
  C        16.3872195277        9.6422216964        7.1089363682
  C        16.7823884362        9.4694408059        8.4802030871
  C        18.1612360790        9.6326090673        8.8638169368
  C        19.1002429468        9.8834114367        7.8410084061
  C        18.6656432256        9.8556009028        6.5094511753
  C        15.7696838971        9.2128788296        9.4688757737
  C        14.3795006864        9.3380121060        9.1657398746
  C        14.0210384852       10.1132208150        7.9395240412
  C        14.8736674789        9.6089630931        6.6798049482
  C        13.5123829332        8.8600196033       10.1049800445
  C        12.0890043043        8.8185550851        9.8515599310
  C        11.7164937081        9.9479883001        8.9065647035
  C        12.5308334883       10.0042189437        7.6254646865
  C        11.5761217603        7.4538108064        9.4200741760
  C        10.3974283897        7.3257284505        8.5753180866
  C         9.6009194964        8.5732262186        8.2239291743
  C        10.2252265425        9.8900001310        8.6592823011
  N         9.3663200752       10.4114061016        9.7988770492
  C         9.7779525179       11.7236761195       10.4516510065
  O        11.3711990897        9.0370613743       11.1171512048
  O        12.0530679296        6.4640535985        9.9737735246
  C         9.7219754429        6.0847878930        8.6049257548
  O         9.8948271303        5.2272901162        9.5813635394
  O         8.4786906973        8.5181915031        7.7605925696
  O        13.9031238838        8.3416069575       11.2733821267
  O        14.4361579881        8.2772650020        6.3012590751
  O        16.2042452668        8.9406749318       10.6678596390
  O        18.6161590000        9.4783368469       10.1153184083
  N         8.8666395136        5.7474451937        7.6975263998
  C         7.8809137833       10.5329745238        9.3314083919
  H        17.0833541426        9.8730737148        5.0689981471
  H        19.4526601772       10.0064034844        5.7119189244
  H         9.9561941386       10.5888187269        7.7794734519
  H        14.7287058958        7.6308820299        7.0069480175
  H        14.2827159561       11.1839160714        8.0698080180
  H        12.2629507322       10.7946810173        6.9510692650
  H        12.4459465537        9.1305704979        6.9735076554
  H        17.7729543278        9.2338124775       10.5664156277
  H        14.8993721024        8.4699235518       11.3369260814
  H         7.4509527429       11.3420252099        9.9417874589
  H         7.9731345548       10.6930493282        8.2402475501
  H         7.2755089832        9.6247455874        9.4111483028
  H        10.5302731769       11.4549683199       11.2071850679
  H        10.1486657773       12.3974318372        9.6630878111
  H         8.8643978999       12.1805469412       10.8636146372
  H         8.3572037883        4.8921376826        7.7555619195
  H         8.8158009924        6.2844607489        6.8954685036
  H        12.0542149654        8.9437939196       11.8532666442
  H        11.8210729214       10.9146394301        9.4308551772
  C        14.5652675813       10.5701411896        5.5596446145
  H        20.1668046817        9.9982596036        8.0088679230
  H        10.8515661793        5.4589608438        9.9251190113
  H        15.2652179094       10.4748705710        4.6944892636
  H        13.5391724257       10.4965228743        5.1515270468
  H        14.7255995989       11.6675470153        5.9439936160
  H         9.4124408590        9.7083598564       10.6023151420
      57
 i =      550, time =      275.000, E =      -287.9662005858
  C        17.3329451528        9.7581196959        6.1085646213
  C        16.3887262271        9.6372158452        7.1062484076
  C        16.7789327596        9.4665609214        8.4821358957
  C        18.1622548389        9.6310587792        8.8611811930
  C        19.1015271790        9.8848307254        7.8397321186
  C        18.6678022445        9.8561913069        6.5047235621
  C        15.7694121079        9.2137475978        9.4669651880
  C        14.3769647103        9.3362501027        9.1682465882
  C        14.0211659908       10.1159873386        7.9412198192
  C        14.8718300619        9.6080397251        6.6811633668
  C        13.5139065692        8.8612145288       10.1049135511
  C        12.0883497968        8.8173375379        9.8521176966
  C        11.7182099982        9.9471940706        8.9088435207
  C        12.5292293880       10.0057685485        7.6245808260
  C        11.5753757226        7.4516257989        9.4206136854
  C        10.3999795423        7.3255077485        8.5744748802
  C         9.6008052368        8.5744507254        8.2263277930
  C        10.2246522399        9.8899505009        8.6564401804
  N         9.3665581202       10.4100324938        9.7967963948
  C         9.7792681850       11.7203541092       10.4503716929
  O        11.3710327142        9.0404114974       11.1181055060
  O        12.0520555132        6.4653189366        9.9741363014
  C         9.7250496481        6.0848862485        8.6034845208
  O         9.8947930245        5.2302599354        9.5806335530
  O         8.4755206190        8.5174011892        7.7592312415
  O        13.8991469086        8.3405387184       11.2750370555
  O        14.4373898101        8.2776037413        6.2994866414
  O        16.2090071876        8.9426172649       10.6672248246
  O        18.6148616969        9.4810354343       10.1158013328
  N         8.8692391338        5.7447235271        7.6973072539
  C         7.8805533990       10.5333947107        9.3322646565
  H        17.0866151717        9.8691394182        5.0689167885
  H        19.4490270248       10.0104516111        5.7132735348
  H         9.9629871721       10.5790864196        7.7672614905
  H        14.7185279256        7.6361146138        7.0004647804
  H        14.2830947723       11.1988481119        8.0703334419
  H        12.2607321408       10.8029823172        6.9540275966
  H        12.4486189903        9.1296875860        6.9886080042
  H        17.7935513970        9.2361710483       10.5616755584
  H        14.8977329005        8.4651089438       11.3311936933
  H         7.4616119403       11.3427007758        9.9457327984
  H         7.9781225300       10.7156169893        8.2342520799
  H         7.2815054915        9.6288508906        9.4044585394
  H        10.5293190679       11.4545956373       11.2264901326
  H        10.1460145512       12.4078337734        9.6669875543
  H         8.8608013703       12.1756063776       10.8578720152
  H         8.3445079262        4.8852167687        7.7605318449
  H         8.8293852288        6.2906433966        6.8941627717
  H        12.0587790446        8.9420833150       11.8477724335
  H        11.8297562991       10.9170929569        9.4318781826
  C        14.5651264689       10.5710796592        5.5599539681
  H        20.1642261909       10.0038406118        8.0110097443
  H        10.8474428887        5.4502253352        9.9194925723
  H        15.2523596142       10.4824780603        4.7006291027
  H        13.5602006710       10.4992316139        5.1536960359
  H        14.7190087687       11.6518694448        5.9548957088
  H         9.4074851688        9.7128667152       10.5950433026
      57
 i =      551, time =      275.500, E =      -287.9665498612
  C        17.3302981626        9.7549496024        6.1045667723
  C        16.3899897216        9.6321604886        7.1035097046
  C        16.7754713794        9.4638314146        8.4838564239
  C        18.1633902056        9.6294676634        8.8583641088
  C        19.1026666631        9.8861670286        7.8382550385
  C        18.6702870639        9.8569076864        6.4999234590
  C        15.7695010105        9.2146656601        9.4653066882
  C        14.3745681202        9.3345591286        9.1707496978
  C        14.0213206504       10.1187297192        7.9427615405
  C        14.8700357639        9.6071368529        6.6828531919
  C        13.5156819725        8.8622872788       10.1048731343
  C        12.0874833826        8.8162901973        9.8527768218
  C        11.7196891206        9.9465554599        8.9111235573
  C        12.5277770993       10.0071999277        7.6237085781
  C        11.5743296994        7.4495015430        9.4209828989
  C        10.4025119102        7.3259196297        8.5735432054
  C         9.6011211916        8.5750488124        8.2290183423
  C        10.2238960795        9.8902036409        8.6532160448
  N         9.3665132889       10.4085618783        9.7949490543
  C         9.7806178733       11.7170253266       10.4490363406
  O        11.3709608169        9.0437544605       11.1191526057
  O        12.0511809974        6.4663285340        9.9746386169
  C         9.7284176972        6.0848621179        8.6021620819
  O         9.8947859880        5.2331853916        9.5800138950
  O         8.4722230316        8.5166748501        7.7577044072
  O        13.8950470921        8.3394661983       11.2766783964
  O        14.4386562094        8.2779244792        6.2977845909
  O        16.2136020854        8.9444887710       10.6665375674
  O        18.6136370325        9.4837797123       10.1161170210
  N         8.8716332207        5.7417948904        7.6971038996
  C         7.8803425435       10.5339509608        9.3329947883
  H        17.0894388374        9.8649059543        5.0680781514
  H        19.4436979350       10.0139721336        5.7163574251
  H         9.9708450397       10.5680128744        7.7580939193
  H        14.7081211025        7.6427000849        6.9926684482
  H        14.2835988997       11.2120836523        8.0712635752
  H        12.2572470608       10.8132285660        6.9569184735
  H        12.4502850956        9.1271736552        7.0038966516
  H        17.8112743994        9.2372456530       10.5606884967
  H        14.8980989857        8.4609379048       11.3253345651
  H         7.4718025483       11.3429880059        9.9484710274
  H         7.9816906564       10.7391883222        8.2303839084
  H         7.2882051047        9.6321706257        9.3987742814
  H        10.5276081042       11.4554832642       11.2446260915
  H        10.1437384679       12.4176456405        9.6716554060
  H         8.8583701829       12.1702167505       10.8527651925
  H         8.3316067910        4.8775591452        7.7655501284
  H         8.8414683484        6.2997600876        6.8885892237
  H        12.0614299865        8.9399707191       11.8402910203
  H        11.8397030888       10.9186113427        9.4329758244
  C        14.5651972405       10.5724015139        5.5602147124
  H        20.1616818776       10.0093867641        8.0142291507
  H        10.8430541473        5.4419563395        9.9145722315
  H        15.2390805112       10.4897078259        4.7071744947
  H        13.5803528321       10.5014426049        5.1560661055
  H        14.7117774909       11.6325136348        5.9642524201
  H         9.4030503809        9.7183723676       10.5856777600
      57
 i =      552, time =      276.000, E =      -287.9658404223
  C        17.3278377356        9.7518506169        6.1008200866
  C        16.3909767415        9.6271052008        7.1007703006
  C        16.7720898784        9.4612862243        8.4852985346
  C        18.1646010953        9.6278487521        8.8554120440
  C        19.1036285601        9.8874054576        7.8365755518
  C        18.6729989191        9.8577323363        6.4951526297
  C        15.7699355706        9.2156093791        9.4639586489
  C        14.3723726303        9.3329843740        9.1731843658
  C        14.0215017078       10.1214571871        7.9441423285
  C        14.8683146471        9.6062656821        6.6848345105
  C        13.5176272866        8.8632038964       10.1048917915
  C        12.0864236847        8.8154300231        9.8535266337
  C        11.7209126501        9.9460939707        8.9133752070
  C        12.5264945337       10.0085522192        7.6228843911
  C        11.5730072215        7.4474913373        9.4211814840
  C        10.4049839792        7.3269528554        8.5725330453
  C         9.6018059409        8.5750019161        8.2319267856
  C        10.2229943807        9.8907376102        8.6496702118
  N         9.3661959676       10.4070568261        9.7932977039
  C         9.7820101593       11.7137371743       10.4477067729
  O        11.3709783638        9.0470673522       11.1202621572
  O        12.0504587762        6.4670579924        9.9752827094
  C         9.7320135029        6.0847230981        8.6009570716
  O         9.8947943931        5.2360171942        9.5795095356
  O         8.4688793652        8.5160213443        7.7560500980
  O        13.8908931483        8.3384051523       11.2782891831
  O        14.4399246078        8.2782716812        6.2961188855
  O        16.2179645923        8.9462783723       10.6657937603
  O        18.6126020813        9.4865735664       10.1161982159
  N         8.8737637024        5.7386841037        7.6968453899
  C         7.8803256486       10.5346903128        9.3335311166
  H        17.0916364934        9.8604554452        5.0661309180
  H        19.4372356289       10.0170245272        5.7206091392
  H         9.9795203161       10.5559587707        7.7519970530
  H        14.6979350408        7.6497732530        6.9844888830
  H        14.2841030641       11.2228610185        8.0725463473
  H        12.2526376738       10.8248604809        6.9598664930
  H        12.4508767674        9.1228090055        7.0187648225
  H        17.8244780671        9.2365965914       10.5642259077
  H        14.9002537089        8.4574134727       11.3195132570
  H         7.4812233389       11.3429660724        9.9501653366
  H         7.9837301442       10.7632471771        8.2292200157
  H         7.2952136616        9.6343057783        9.3940920481
  H        10.5247451194       11.4576865260       11.2607964818
  H        10.1418869830       12.4265197682        9.6771307582
  H         8.8571523918       12.1644190086       10.8483521585
  H         8.3193089079        4.8703501600        7.7704297062
  H         8.8518942096        6.3108232640        6.8799331541
  H        12.0623165805        8.9374730162       11.8312509376
  H        11.8506434205       10.9190347038        9.4340968444
  C        14.5655320372       10.5740358251        5.5605277101
  H        20.1593964346       10.0148682288        8.0184739593
  H        10.8387816277        5.4343211158        9.9106006674
  H        15.2263265217       10.4964086188        4.7133513784
  H        13.5978015530       10.5029971147        5.1580968211
  H        14.7041498710       11.6106401027        5.9721633189
  H         9.3992633287        9.7242651936       10.5748975741
      57
 i =      553, time =      276.500, E =      -287.9643971060
  C        17.3255708514        9.7487635432        6.0972817775
  C        16.3916849659        9.6219608518        7.0980036841
  C        16.7687790152        9.4588870229        8.4864409628
  C        18.1658769634        9.6261691663        8.8522972793
  C        19.1044146645        9.8885667505        7.8346496146
  C        18.6759021034        9.8586666553        6.4903913033
  C        15.7707066050        9.2165836522        9.4629303266
  C        14.3703800553        9.3315255501        9.1755546679
  C        14.0217107168       10.1242406701        7.9453936086
  C        14.8666482217        9.6054130538        6.6871167693
  C        13.5197114158        8.8639569241       10.1050026745
  C        12.0851621295        8.8147475953        9.8543752817
  C        11.7218997850        9.9458126233        8.9156305357
  C        12.5253573128       10.0098997593        7.6221108201
  C        11.5714017289        7.4455891384        9.4212197849
  C        10.4074226103        7.3286141060        8.5714295432
  C         9.6028110524        8.5742992531        8.2350551761
  C        10.2219625002        9.8915342549        8.6457802392
  N         9.3656107964       10.4055477514        9.7917473917
  C         9.7834847301       11.7104450236       10.4464011641
  O        11.3710697860        9.0504220158       11.1214246077
  O        12.0498796737        6.4675085694        9.9760850577
  C         9.7358633189        6.0844749815        8.5998291651
  O         9.8948071446        5.2387851978        9.5791105188
  O         8.4654812448        8.5154300725        7.7542629133
  O        13.8866466596        8.3373420680       11.2798975950
  O        14.4411968012        8.2787061186        6.2944023799
  O        16.2221558646        8.9480230819       10.6649743096
  O        18.6118107907        9.4894884979       10.1160001480
  N         8.8756420873        5.7353592494        7.6964364264
  C         7.8805394276       10.5356696409        9.3338372084
  H        17.0931213973        9.8557370607        5.0627957686
  H        19.4301590589       10.0197874642        5.7254497930
  H         9.9889552288       10.5430615795        7.7486468545
  H        14.6881582096        7.6565509494        6.9767478291
  H        14.2845294198       11.2308982579        8.0741725623
  H        12.2469641187       10.8375351478        6.9631260397
  H        12.4503708188        9.1163916828        7.0330935731
  H        17.8324496253        9.2339351487       10.5727669711
  H        14.9038989659        8.4544255100       11.3137255170
  H         7.4898336330       11.3427387969        9.9510674070
  H         7.9842297956       10.7879396717        8.2311029433
  H         7.3023670987        9.6349957205        9.3902588585
  H        10.5203928719       11.4612534100       11.2747864248
  H        10.1404623456       12.4344022731        9.6835444067
  H         8.8570996918       12.1581263958       10.8445780183
  H         8.3080020907        4.8644043558        7.7751272612
  H         8.8608020600        6.3229360842        6.8694558815
  H        12.0617739247        8.9345157970       11.8210008521
  H        11.8625942091       10.9182821417        9.4352466034
  C        14.5661783549       10.5759318581        5.5609938906
  H        20.1574779434       10.0204016828        8.0237852814
  H        10.8349021356        5.4272677438        9.9076981224
  H        15.2146992395       10.5026228918        4.7185246052
  H        13.6113219404       10.5037844367        5.1593278486
  H        14.6961913031       11.5870833749        5.9790760933
  H         9.3961305240        9.7299791744       10.5632362357
      57
 i =      554, time =      277.000, E =      -287.9627154120
  C        17.3235640318        9.7457156917        6.0939985328
  C        16.3920889112        9.6167789253        7.0952576855
  C        16.7656203291        9.4566636256        8.4872283344
  C        18.1671716109        9.6244397192        8.8490804919
  C        19.1050094664        9.8896391249        7.8324838215
  C        18.6788774838        9.8596860864        6.4857589334
  C        15.7717877689        9.2175699175        9.4622557229
  C        14.3686523181        9.3302233560        9.1778001924
  C        14.0219414615       10.1270617227        7.9465087943
  C        14.8650647652        9.6045892373        6.6896501262
  C        13.5218479685        8.8645154777       10.1052368705
  C        12.0837212129        8.8142545594        9.8553083204
  C        11.7226395376        9.9457210887        8.9178587083
  C        12.5243705809       10.0112707585        7.6214029157
  C        11.5695494019        7.4438401903        9.4211080386
  C        10.4097866098        7.3308707570        8.5702488231
  C         9.6040651970        8.5729410746        8.2383216502
  C        10.2208439787        9.8925497317        8.6416371075
  N         9.3647742419       10.4041130474        9.7902402335
  C         9.7850350471       11.7071931105       10.4451666426
  O        11.3712089686        9.0538010653       11.1225917069
  O        12.0494511663        6.4676671003        9.9770406276
  C         9.7398876836        6.0841291800        8.5987663513
  O         9.8948148321        5.2414423228        9.5788200680
  O         8.4621135855        8.5149069797        7.7523849946
  O        13.8823891330        8.3362923641       11.2814880388
  O        14.4424415305        8.2792791232        6.2925935221
  O        16.2261222632        8.9497091011       10.6640864219
  O        18.6112943127        9.4925031461       10.1155070886
  N         8.8772354815        5.7318949653        7.6957896066
  C         7.8810109113       10.5369115373        9.3338794190
  H        17.0937950799        9.8508095083        5.0580051542
  H        19.4232678426       10.0223849925        5.7300805652
  H         9.9988069785       10.5298980540        7.7477017437
  H        14.6792369147        7.6620443455        6.9705019845
  H        14.2848208060       11.2358040168        8.0761048570
  H        12.2404457647       10.8505295796        6.9668857965
  H        12.4487592430        9.1080130722        7.0464594263
  H        17.8349378787        9.2292607971       10.5861333992
  H        14.9085752930        8.4519503150       11.3081247048
  H         7.4973411786       11.3424235195        9.9514145602
  H         7.9831650570       10.8127593957        8.2361988645
  H         7.3093701848        9.6340400382        9.3872310967
  H        10.5144343281       11.4661038248       11.2860809555
  H        10.1395236923       12.4410508410        9.6908135025
  H         8.8581354396       12.1514440335       10.8415168697
  H         8.2982881620        4.8605082861        7.7794819107
  H         8.8680434224        6.3348558866        6.8587151075
  H        12.0602570431        8.9310696165       11.8102823776
  H        11.8752578398       10.9163320186        9.4364267416
  C        14.5671485028       10.5779680219        5.5616818331
  H        20.1560284232       10.0259449329        8.0300597530
  H        10.8317930873        5.4209457617        9.9060687664
  H        15.2050878217       10.5082253650        4.7219362967
  H        13.6195521128       10.5036728204        5.1593536524
  H        14.6882026020       11.5635531583        5.9853564310
  H         9.3937466872        9.7347083234       10.5516308874
      57
 i =      555, time =      277.500, E =      -287.9612857564
  C        17.3218533069        9.7427068463        6.0909692272
  C        16.3921743260        9.6115646366        7.0925527933
  C        16.7626609580        9.4546214235        8.4876225546
  C        18.1684496451        9.6226551420        8.8457989496
  C        19.1054145186        9.8906233100        7.8300718839
  C        18.6818300683        9.8607726311        6.4813330929
  C        15.7731559735        9.2185612915        9.4619466343
  C        14.3672306248        9.3291017781        9.1798864922
  C        14.0221869371       10.1299133693        7.9474928635
  C        14.8635765456        9.6037959006        6.6924023163
  C        13.5239703059        8.8648583986       10.1056233541
  C        12.0821132553        8.8139535632        9.8563174846
  C        11.7231333783        9.9458202248        8.9200488494
  C        12.5235242470       10.0126915385        7.6207601352
  C        11.5674775171        7.4422674367        9.4208619667
  C        10.4120576145        7.3336947624        8.5689986383
  C         9.6055041564        8.5709318669        8.2416716495
  C        10.2196751098        9.8937372300        8.6373108811
  N         9.3637003608       10.4028181716        9.7887018982
  C         9.7866601007       11.7039928272       10.4440297606
  O        11.3713629222        9.0572177586       11.1237210389
  O        12.0491711493        6.4675304002        9.9781480679
  C         9.7440384409        6.0836955002        8.5977418557
  O         9.8948113500        5.2439693025        9.5786377208
  O         8.4588293551        8.5144510667        7.7504431601
  O        13.8781653480        8.3352609887       11.2830587514
  O        14.4436447422        8.2800367601        6.2906443190
  O        16.2298539681        8.9513361418       10.6631355155
  O        18.6110229503        9.4956053293       10.1147363585
  N         8.8785443102        5.7283474990        7.6948283779
  C         7.8817564002       10.5384312159        9.3336456360
  H        17.0936257755        9.8456735516        5.0518337619
  H        19.4173371361       10.0249842341        5.7337064910
  H        10.0087823449       10.5170203117        7.7486081463
  H        14.6714484841        7.6654646157        6.9665880160
  H        14.2849591159       11.2374525228        8.0783281876
  H        12.2332667708       10.8632313617        6.9713479089
  H        12.4460626663        9.0978945990        7.0586895631
  H        17.8326159679        9.2228515039       10.6036212868
  H        14.9138025319        8.4499308883       11.3028106808
  H         7.5035525634       11.3421325005        9.9514714202
  H         7.9805595770       10.8374472188        8.2444796976
  H         7.3160767820        9.6313961448        9.3849115240
  H        10.5068543388       11.4721263788       11.2944528088
  H        10.1391230401       12.4463587121        9.6988521553
  H         8.8601251735       12.1444483450       10.8392118631
  H         8.2905121877        4.8591395374        7.7833991475
  H         8.8735539002        6.3455543033        6.8490284643
  H        12.0583209389        8.9270550480       11.7998366873
  H        11.8884398670       10.9132273253        9.4376764344
  C        14.5684249169       10.5800180492        5.5626253768
  H        20.1550534428       10.0314971775        8.0372135028
  H        10.8297418094        5.4154284292        9.9058488771
  H        15.1981200182       10.5131749381        4.7230251937
  H        13.6218175091       10.5025806512        5.1579798123
  H        14.6804202147       11.5417424518        5.9915531641
  H         9.3921601741        9.7376946709       10.5409338482
      57
 i =      556, time =      278.000, E =      -287.9604495950
  C        17.3204625995        9.7397316788        6.0881735118
  C        16.3919307349        9.6063138005        7.0899019149
  C        16.7599380667        9.4527602031        8.4875919831
  C        18.1696787187        9.6208062759        8.8424860289
  C        19.1056406958        9.8915233287        7.8274068802
  C        18.6846761984        9.8619105466        6.4771774830
  C        15.7747899686        9.2195555894        9.4620037749
  C        14.3661506320        9.3281794194        9.1817880969
  C        14.0224381099       10.1327805040        7.9483519969
  C        14.8621927084        9.6030325011        6.6953455744
  C        13.5260187465        8.8649678760       10.1061877073
  C        12.0803476266        8.8138448853        9.8573955584
  C        11.7233855221        9.9461060617        8.9221935491
  C        12.5228036796       10.0141741781        7.6201751669
  C        11.5652131714        7.4408864752        9.4205009789
  C        10.4142222760        7.3370562621        8.5676866021
  C         9.6070676689        8.5682798930        8.2450564640
  C        10.2184904828        9.8950445522        8.6328748511
  N         9.3624025771       10.4017201091        9.7870613854
  C         9.7883542521       11.7008464879       10.4430059696
  O        11.3714952983        9.0606900852       11.1247719583
  O        12.0490335517        6.4670992553        9.9794053438
  C         9.7482727347        6.0831831970        8.5967247769
  O         9.8947963168        5.2463540454        9.5785632133
  O         8.4556732849        8.5140592961        7.7484603439
  O        13.8740114207        8.3342501376       11.2846104822
  O        14.4448031553        8.2810083366        6.2885220930
  O        16.2333521304        8.9529032402       10.6621302474
  O        18.6109282769        9.4987754796       10.1137308079
  N         8.8795861615        5.7247716440        7.6934949050
  C         7.8827810186       10.5402310070        9.3331414317
  H        17.0926290457        9.8403054894        5.0445024289
  H        19.4130880275       10.0277560122        5.7355825551
  H        10.0185834751       10.5050270857        7.7506631803
  H        14.6649306994        7.6663148109        6.9655276238
  H        14.2849609986       11.2358959871        8.0808413362
  H        12.2255964462       10.8750930474        6.9766846043
  H        12.4423237399        9.0864088404        7.0697428585
  H        17.8267422896        9.2152087617       10.6240933682
  H        14.9191053048        8.4483069771       11.2978751739
  H         7.5083100610       11.3419571353        9.9515046259
  H         7.9764662406       10.8618255972        8.2557401637
  H         7.3224452677        9.6271742810        9.3831860255
  H        10.4977537009       11.4791685967       11.2998452221
  H        10.1393196144       12.4502896485        9.7075362611
  H         8.8628943516       12.1372251021       10.8377050742
  H         8.2848460838        4.8605228718        7.7868168435
  H         8.8772791053        6.3542105725        6.8414367071
  H        12.0565552814        8.9223655784       11.7904073322
  H        11.9019749336       10.9090664998        9.4390622182
  C        14.5699559953       10.5819478604        5.5638134157
  H        20.1544798615       10.0370580522        8.0451516830
  H        10.8289452434        5.4107697127        9.9071256964
  H        15.1941864961       10.5174719409        4.7214670829
  H        13.6181104009       10.5004805273        5.1552570875
  H        14.6730508488       11.5233558483        5.9982919685
  H         9.3914012300        9.7382737750       10.5318868933
      57
 i =      557, time =      278.500, E =      -287.9604083140
  C        17.3194120626        9.7367947476        6.0855894123
  C        16.3913520816        9.6010397656        7.0873239274
  C        16.7574931109        9.4510842278        8.4871107621
  C        18.1708241352        9.6188899443        8.8391857847
  C        19.1057053213        9.8923414267        7.8244948067
  C        18.6873369727        9.8630826185        6.4733553495
  C        15.7766638788        9.2205499602        9.4624185482
  C        14.3654475723        9.3274743498        9.1834791983
  C        14.0226827317       10.1356253420        7.9490887316
  C        14.8609267373        9.6023006131        6.6984429251
  C        13.5279313745        8.8648288797       10.1069482684
  C        12.0784391640        8.8139276223        9.8585314072
  C        11.7234005824        9.9465694139        8.9242777944
  C        12.5221948301       10.0157090309        7.6196402505
  C        11.5627938677        7.4397132258        9.4200492356
  C        10.4162611381        7.3409081626        8.5663265908
  C         9.6086927968        8.5650094594        8.2484165374
  C        10.2173276964        9.8964101123        8.6284247969
  N         9.3608996047       10.4008658696        9.7852679046
  C         9.7900983978       11.6977637376       10.4421047305
  O        11.3715707851        9.0642223787       11.1257052421
  O        12.0490297176        6.4663795410        9.9808040141
  C         9.7525325816        6.0826029723        8.5956865167
  O         9.8947765061        5.2485793068        9.5785976101
  O         8.4526977763        8.5137287129        7.7464650564
  O        13.8699744328        8.3332645011       11.2861382696
  O        14.4459182875        8.2821952687        6.2862271330
  O        16.2366094178        8.9544066421       10.6610869567
  O        18.6109257974        9.5019775854       10.1125507856
  N         8.8803889481        5.7212358780        7.6917576678
  C         7.8840743508       10.5422929197        9.3323922330
  H        17.0908646463        9.8346875959        5.0363854287
  H        19.4111191893       10.0308388418        5.7350952253
  H        10.0278703469       10.4945978628        7.7530440110
  H        14.6596930383        7.6644846454        6.9674248701
  H        14.2848772442       11.2313605612        8.0836456930
  H        12.2176171604       10.8855997522        6.9829972281
  H        12.4376213892        9.0741047665        7.0796279470
  H        17.8188272623        9.2069810482       10.6460911472
  H        14.9240187334        8.4470268222       11.2934286347
  H         7.5114707977       11.3419531230        9.9517690844
  H         7.9709813345       10.8856909262        8.2695550376
  H         7.3284995172        9.6216486833        9.3819359980
  H        10.4873872172       11.4870081638       11.3023401054
  H        10.1401791648       12.4528528151        9.7166664604
  H         8.8662270666       12.1299007466       10.8370429354
  H         8.2813205979        4.8646392256        7.7896881773
  H         8.8791554456        6.3601921140        6.8367104579
  H        12.0555122053        8.9169019732       11.7827069783
  H        11.9156622096       10.9040144920        9.4406673758
  C        14.5716563312       10.5836215161        5.5651868015
  H        20.1541685016       10.0425992330        8.0537305542
  H        10.8294927279        5.4070313983        9.9099255617
  H        15.1934235000       10.5211379153        4.7172381616
  H        13.6090765125       10.4974155917        5.1514874751
  H        14.6662835769       11.5100088192        6.0061501542
  H         9.3914867908        9.7359694342       10.5250534947
      57
 i =      558, time =      279.000, E =      -287.9611463207
  C        17.3187109000        9.7338946987        6.0831822650
  C        16.3904365101        9.5957466020        7.0848297578
  C        16.7553570797        9.4495923294        8.4861598479
  C        18.1718562847        9.6169001394        8.8359337791
  C        19.1056318501        9.8930825503        7.8213419319
  C        18.6897609783        9.8642778579        6.4698991168
  C        15.7787559582        9.2215456973        9.4631739398
  C        14.3651485918        9.3269984804        9.1849446761
  C        14.0229067310       10.1384024130        7.9497065349
  C        14.8597890013        9.6016002887        6.7016635087
  C        13.5296561559        8.8644308889       10.1079172740
  C        12.0763993312        8.8141987527        9.8597157354
  C        11.7231850923        9.9471977563        8.9262903439
  C        12.5216812780       10.0172743636        7.6191472658
  C        11.5602555641        7.4387566064        9.4195336504
  C        10.4181603979        7.3452026036        8.5649319620
  C         9.6103224248        8.5611490779        8.2516992107
  C        10.2162196072        9.8977734393        8.6240506942
  N         9.3592091802       10.4002797384        9.7832900206
  C         9.7918681342       11.6947456648       10.4413234871
  O        11.3715617928        9.0678220661       11.1264943661
  O        12.0491478072        6.4653802917        9.9823355535
  C         9.7567677004        6.0819641438        8.5945969638
  O         9.8947662979        5.2506354264        9.5787427284
  O         8.4499451686        8.5134542936        7.7444807458
  O        13.8660898642        8.3323060667       11.2876411360
  O        14.4470014153        8.2835743637        6.2837836267
  O        16.2396279885        8.9558440186       10.6600238172
  O        18.6109331906        9.5051818724       10.1112565239
  N         8.8809957868        5.7178022874        7.6896045554
  C         7.8856163813       10.5445898099        9.3314410489
  H        17.0884243173        9.8287859361        5.0279337521
  H        19.4117891576       10.0343295469        5.7318699597
  H        10.0363304558       10.4863815390        7.7548824880
  H        14.6555883929        7.6602816662        6.9719304696
  H        14.2847927045       11.2242411405        8.0867586472
  H        12.2094781591       10.8943543069        6.9903321745
  H        12.4320501678        9.0616045870        7.0884334664
  H        17.8103006808        9.1988131419       10.6681572027
  H        14.9281386158        8.4460392436       11.2895731811
  H         7.5129413262       11.3421254276        9.9524950533
  H         7.9642222886       10.9089496035        8.2853453083
  H         7.3343453708        9.6152137853        9.3810303334
  H        10.4761148665       11.4953922654       11.3021942446
  H        10.1417711354       12.4541222876        9.7260191444
  H         8.8698921053       12.1225993245       10.8372614912
  H         8.2797909998        4.8712378575        7.7920025111
  H         8.8791369449        6.3631096519        6.8353015110
  H        12.0556029064        8.9105688400       11.7772731947
  H        11.9293362709       10.8982729007        9.4425929946
  C        14.5734289220       10.5849331159        5.5666581236
  H        20.1539266274       10.0480943391        8.0627992584
  H        10.8313482454        5.4042593790        9.9142126012
  H        15.1956819799       10.5242373722        4.7106267425
  H        13.5958632022       10.4934868260        5.1471532425
  H        14.6602259212       11.5028739799        6.0155631322
  H         9.3924125286        9.7305923794       10.5206697374
      57
 i =      559, time =      279.500, E =      -287.9623399836
  C        17.3183656555        9.7310538732        6.0809342313
  C        16.3891959445        9.5904839243        7.0824481375
  C        16.7535725669        9.4482935381        8.4847368236
  C        18.1727407273        9.6148491113        8.8327884670
  C        19.1054481233        9.8937461868        7.8179876472
  C        18.6919044326        9.8654806489        6.4668404810
  C        15.7810277906        9.2225375133        9.4642385729
  C        14.3652747676        9.3267622130        9.1861655046
  C        14.0230921703       10.1410307032        7.9502032402
  C        14.8587983565        9.6009378160        6.7049498454
  C        13.5311344946        8.8637724493       10.1090897755
  C        12.0742571647        8.8146505221        9.8609293520
  C        11.7227493794        9.9479699427        8.9282033143
  C        12.5212506310       10.0188237729        7.6186957210
  C        11.5576580948        7.4380286711        9.4189883789
  C        10.4198926632        7.3498473950        8.5635296471
  C         9.6118891391        8.5567712643        8.2548255016
  C        10.2152037483        9.8990669018        8.6198733853
  N         9.3573653694       10.3999660415        9.7811395334
  C         9.7936153635       11.6918168090       10.4406555777
  O        11.3714539586        9.0714614244       11.1271221558
  O        12.0493720020        6.4641235080        9.9839759771
  C         9.7608931984        6.0812808194        8.5934372350
  O         9.8947871291        5.2524990563        9.5789993262
  O         8.4474757831        8.5132320386        7.7425458533
  O        13.8624207987        8.3313840313       11.2891048284
  O        14.4480598014        8.2850886678        6.2812596056
  O        16.2423873613        8.9572007290       10.6589707103
  O        18.6108817807        9.5083366748       10.1099122015
  N         8.8814570602        5.7145603692        7.6870630831
  C         7.8873639431       10.5470654992        9.3303565974
  H        17.0854458794        9.8226168757        5.0197116477
  H        19.4151472157       10.0382293865        5.7258690900
  H        10.0436152708       10.4810146844        7.7553463048
  H        14.6523967147        7.6543960763        6.9782796831
  H        14.2848253723       11.2151627530        8.0901822605
  H        12.2013733611       10.9010024304        6.9986011493
  H        12.4257720385        9.0496747832        7.0962060846
  H        17.8024149140        9.1913490902       10.6887799120
  H        14.9310939678        8.4453047231       11.2864404406
  H         7.5126674097       11.3424173883        9.9538686014
  H         7.9563902497       10.9313788234        8.3022442829
  H         7.3400846842        9.6084076774        9.3803380672
  H        10.4645077071       11.5039592125       11.2998347242
  H        10.1441483668       12.4542154378        9.7352609017
  H         8.8736224847       12.1155101452       10.8383785982
  H         8.2799582135        4.8797859008        7.7937638775
  H         8.8771968703        6.3627847647        6.8373649712
  H        12.0570118121        8.9033631679       11.7744429031
  H        11.9427263180       10.8921240234        9.4449301231
  C        14.5751636525       10.5858141836        5.5681184133
  H        20.1535328676       10.0534645171        8.0721116024
  H        10.8343380272        5.4025154900        9.9198468190
  H        15.2005458291       10.5268376940        4.7022577837
  H        13.5800320093       10.4888777315        5.1428685052
  H        14.6549535484       11.5025248329        6.0266004524
  H         9.3941411638        9.7223396642       10.5186479277
      57
 i =      560, time =      280.000, E =      -287.9633747841
  C        17.3183675969        9.7282389972        6.0787848466
  C        16.3876258720        9.5852015283        7.0801586345
  C        16.7521404831        9.4471691730        8.4828222036
  C        18.1734648004        9.6127119514        8.8297414357
  C        19.1051800109        9.8943450544        7.8144143922
  C        18.6937943430        9.8667043387        6.4641202225
  C        15.7834852273        9.2235404839        9.4655942492
  C        14.3658386528        9.3267648919        9.1871556191
  C        14.0232232744       10.1434695839        7.9505860814
  C        14.8579528343        9.6003074745        6.7083078891
  C        13.5323459730        8.8628464893       10.1104727778
  C        12.0720013789        8.8152808554        9.8621766941
  C        11.7220979529        9.9488771442        8.9300266648
  C        12.5208826466       10.0203330763        7.6182819632
  C        11.5550132502        7.4375222254        9.4184394210
  C        10.4214671164        7.3548306605        8.5621212475
  C         9.6133595984        8.5518777835        8.2577787232
  C        10.2142912343        9.9002588505        8.6159170853
  N         9.3553694367       10.3998985233        9.7788124625
  C         9.7953171442       11.6889442933       10.4400708940
  O        11.3712474207        9.0751767434       11.1276023638
  O        12.0496879462        6.4626120410        9.9857300740
  C         9.7649059167        6.0805533946        8.5921697662
  O         9.8948660500        5.2541866825        9.5793725460
  O         8.4452966549        8.5130523007        7.7406594858
  O        13.8589538528        8.3304890782       11.2905462414
  O        14.4491227809        8.2866966975        6.2786886519
  O        16.2449228605        8.9584850964       10.6579388325
  O        18.6107195686        9.5114575723       10.1085452410
  N         8.8818427968        5.7115329677        7.6841332979
  C         7.8892993376       10.5497052741        9.3292017027
  H        17.0820264948        9.8160851603        5.0121176796
  H        19.4209828095       10.0425404853        5.7172726944
  H        10.0495793459       10.4788632362        7.7537862342
  H        14.6497823789        7.6476164743        6.9855992045
  H        14.2851220417       11.2047326135        8.0939936600
  H        12.1933132076       10.9054503083        7.0077981976
  H        12.4188452210        9.0388337680        7.1031505424
  H        17.7959643191        9.1849801098       10.7070621960
  H        14.9326498487        8.4447722834       11.2840938918
  H         7.5106502719       11.3427146235        9.9560530809
  H         7.9475580678       10.9532552288        8.3195918377
  H         7.3459469453        9.6016790625        9.3797101533
  H        10.4530152692       11.5124825666       11.2958056660
  H        10.1473983421       12.4532977340        9.7442175334
  H         8.8772358083       12.1086819603       10.8404086283
  H         8.2813664776        4.8897072793        7.7950482588
  H         8.8732973843        6.3592790933        6.8427822979
  H        12.0596728705        8.8952064987       11.7742008246
  H        11.9558281034       10.8857487258        9.4478099861
  C        14.5767979165       10.5862745791        5.5694983815
  H        20.1527528571       10.0587311657        8.0815867956
  H        10.8382423595        5.4018201384        9.9267315713
  H        15.2075058869       10.5290750170        4.6927978165
  H        13.5629330129       10.4837144272        5.1391695958
  H        14.6503617525       11.5087339036        6.0391773187
  H         9.3966391052        9.7115827955       10.5185234833
      57
 i =      561, time =      280.500, E =      -287.9635347343
  C        17.3187082190        9.7254502209        6.0767060616
  C        16.3857409452        9.5799141195        7.0779673152
  C        16.7510798502        9.4462154770        8.4804188105
  C        18.1740083067        9.6104902468        8.8268155143
  C        19.1048539343        9.8948831581        7.8106502919
  C        18.6954548412        9.8679531557        6.4616910583
  C        15.7861092794        9.2245586266        9.4672072687
  C        14.3668442924        9.3270045799        9.1879214277
  C        14.0232807426       10.1456371813        7.9508550370
  C        14.8572619367        9.5997130008        6.7117047161
  C        13.5332598487        8.8616584829       10.1120500941
  C        12.0696463351        8.8160811402        9.8634485932
  C        11.7212408249        9.9499014667        8.9317479691
  C        12.5205641463       10.0217548366        7.6179150634
  C        11.5523649509        7.4372362113        9.4179209257
  C        10.4228739255        7.3600792507        8.5607266515
  C         9.6146847356        8.5465313562        8.2605052062
  C        10.2134981626        9.9013179889        8.6122334211
  N         9.3532460013       10.4000379040        9.7763484638
  C         9.7969216835       11.6861310864       10.4395390406
  O        11.3709590505        9.0789546678       11.1279576671
  O        12.0500770560        6.4608660362        9.9875815203
  C         9.7687554793        6.0797894629        8.5907750893
  O         9.8950336330        5.2556943893        9.5798643353
  O         8.4434418202        8.5129072158        7.7388424123
  O        13.8557164653        8.3296224508       11.2919653294
  O        14.4502056953        8.2883355429        6.2761382988
  O        16.2472360143        8.9596892038       10.6569526846
  O        18.6104107763        9.5145263413       10.1071875159
  N         8.8822248149        5.7087762631        7.6808626544
  C         7.8913803604       10.5524644022        9.3280616493
  H        17.0783020000        9.8091771121        5.0056074037
  H        19.4287879901       10.0471549236        5.7065991838
  H        10.0540570320       10.4801553363        7.7498093542
  H        14.6474515142        7.6408551574        6.9928806046
  H        14.2858534703       11.1937783758        8.0982398236
  H        12.1853766456       10.9076371971        7.0177529496
  H        12.4114081416        9.0296910220        7.1093585274
  H        17.7915689346        9.1800831933       10.7220719846
  H        14.9326047713        8.4444045522       11.2826325125
  H         7.5069377675       11.3428397589        9.9591504700
  H         7.9378954955       10.9746435865        8.3364628504
  H         7.3520854258        9.5955540025        9.3790046351
  H        10.4423054203       11.5206138537       11.2907981021
  H        10.1515720649       12.4515549039        9.7525954774
  H         8.8805331702       12.1022409953       10.8433321913
  H         8.2834325223        4.9001642463        7.7959446307
  H         8.8674289927        6.3528817834        6.8511274174
  H        12.0632435358        8.8861728000       11.7763022389
  H        11.9684799891       10.8793989214        9.4513264069
  C        14.5782665935       10.5863678649        5.5707345286
  H        20.1513705149       10.0638499632        8.0910260508
  H        10.8427398731        5.4022191848        9.9346603961
  H        15.2159074287       10.5310567679        4.6831075301
  H        13.5460223657       10.4781851412        5.1365899787
  H        14.6463605339       11.5206094993        6.0527388126
  H         9.3998301437        9.6990282291       10.5196266895
      57
 i =      562, time =      281.000, E =      -287.9624502737
  C        17.3193705906        9.7227056899        6.0746911718
  C        16.3835759351        9.5746742301        7.0758924574
  C        16.7504103317        9.4454330111        8.4775554463
  C        18.1743521761        9.6082035085        8.8240453668
  C        19.1044956324        9.8953603173        7.8067558651
  C        18.6969163657        9.8692263391        6.4595019422
  C        15.7888635630        9.2255893094        9.4690289885
  C        14.3682775898        9.3274715485        9.1884728586
  C        14.0232453039       10.1474340301        7.9510082818
  C        14.8567378515        9.5991636877        6.7150843314
  C        13.5338495478        8.8602288460       10.1137846753
  C        12.0672233676        8.8170345602        9.8647279165
  C        11.7201962680        9.9510183361        8.9333452684
  C        12.5202861403       10.0230309813        7.6176139489
  C        11.5497754649        7.4371674302        9.4174712066
  C        10.4240974575        7.3654767258        8.5593764117
  C         9.6158107937        8.5408435590        8.2629358215
  C        10.2128371886        9.9022263467        8.6088684615
  N         9.3510365002       10.4003327006        9.7738148166
  C         9.7983618412       11.6834003234       10.4390273368
  O        11.3706203264        9.0827499115       11.1282219157
  O        12.0505163847        6.4589214557        9.9894994102
  C         9.7723687073        6.0790011714        8.5892471467
  O         9.8953195554        5.2570110822        9.5804716215
  O         8.4419530002        8.5127888234        7.7371254501
  O        13.8527527986        8.3287907264       11.2933545835
  O        14.4513128838        8.2899352789        6.2736888879
  O        16.2493135015        8.9607989429       10.6560425831
  O        18.6099354387        9.5175107777       10.1058698700
  N         8.8826763556        5.7063514840        7.6773410497
  C         7.8935481008       10.5552819742        9.3270320797
  H        17.0744319680        9.8019396638        5.0005969608
  H        19.4378082963       10.0518851685        5.6946438344
  H        10.0569411457       10.4848368490        7.7433985227
  H        14.6451628264        7.6350025186        6.9991380449
  H        14.2871946488       11.1832680555        8.1029407307
  H        12.1776659194       10.9076204500        7.0281603334
  H        12.4036542682        9.0228168540        7.1148548474
  H        17.7896530775        9.1769628508       10.7330084281
  H        14.9308307487        8.4441679167       11.2821540834
  H         7.5016608645       11.3425668054        9.9631889859
  H         7.9276401446       10.9955044652        8.3518316085
  H         7.3585815600        9.5905506279        9.3780865306
  H        10.4331522711       11.5279473119       11.2856201044
  H        10.1566692439       12.4491977710        9.7600556733
  H         8.8833385729       12.0963405182       10.8470777253
  H         8.2854786188        4.9101553390        7.7965701517
  H         8.8596423818        6.3441804573        6.8616143130
  H        12.0671503628        8.8764684680       11.7802618098
  H        11.9804404169       10.8733514656        9.4555248936
  C        14.5795140753       10.5861893168        5.5717823417
  H        20.1492177131       10.0687451746        8.1001662736
  H        10.8474505471        5.4037525376        9.9433367811
  H        15.2250081986       10.5328718799        4.6741192220
  H        13.5306889048       10.4725124143        5.1355795634
  H        14.6428627315       11.5366597354        6.0663881474
  H         9.4035902489        9.6856164148       10.5211579711
      57
 i =      563, time =      281.500, E =      -287.9603147040
  C        17.3203367871        9.7199974981        6.0727242076
  C        16.3811547454        9.5694883354        7.0739303047
  C        16.7501366885        9.4448122430        8.4742471246
  C        18.1744866803        9.6058537652        8.8214308051
  C        19.1041228630        9.8957801005        7.8027628653
  C        18.6982324403        9.8705359627        6.4574698154
  C        15.7917364020        9.2266389377        9.4710239168
  C        14.3701235104        9.3281529793        9.1888342794
  C        14.0231002137       10.1487839934        7.9510467860
  C        14.8563846570        9.5986649499        6.7184217108
  C        13.5341065097        8.8585733634       10.1156444127
  C        12.0647432199        8.8181296082        9.8660102115
  C        11.7189767874        9.9522145326        8.9348147213
  C        12.5200395991       10.0241180766        7.6174014829
  C        11.5472827310        7.4373065068        9.4171238882
  C        10.4251386801        7.3709480596        8.5580888226
  C         9.6166988447        8.5348875377        8.2650289098
  C        10.2123058804        9.9029967354        8.6058043090
  N         9.3487645760       10.4007301776        9.7712585981
  C         9.7995853399       11.6807515462       10.4384978906
  O        11.3702670125        9.0865464945       11.1284396047
  O        12.0509860855        6.4568014135        9.9914683205
  C         9.7757124508        6.0781924548        8.5875733724
  O         9.8957532642        5.2581421773        9.5811928354
  O         8.4408499052        8.5126870562        7.7355207849
  O        13.8500722249        8.3279919668       11.2947208688
  O        14.4524536205        8.2914506406        6.2713874219
  O        16.2511634771        8.9618120216       10.6552279515
  O        18.6092816754        9.5204134350       10.1046018694
  N         8.8832717619        5.7042739544        7.6736476463
  C         7.8957627379       10.5581298079        9.3261915343
  H        17.0705317360        9.7943712603        4.9973352203
  H        19.4472755336       10.0565621953        5.6821997104
  H        10.0582482389       10.4925999596        7.7348514231
  H        14.6427142988        7.6307302607        7.0036208390
  H        14.2893178612       11.1740494349        8.1081483575
  H        12.1701802236       10.9055986469        7.0387504505
  H        12.3957060579        9.0185713107        7.1196851735
  H        17.7904254996        9.1757859609       10.7394289698
  H        14.9272762006        8.4440283637       11.2827306609
  H         7.4949649581       11.3416409315        9.9681775935
  H         7.9169332370       11.0159909155        8.3649420819
  H         7.3655264980        9.5870449124        9.3768209730
  H        10.4262033638       11.5341693591       11.2810337506
  H        10.1627003385       12.4464119967        9.7663640726
  H         8.8855631750       12.0910543162       10.8515694873
  H         8.2868386567        4.9187787593        7.7970731588
  H         8.8499441516        6.3339597317        6.8732408689
  H        12.0707405655        8.8662727677       11.7854805122
  H        11.9915873500       10.8677908737        9.4604504776
  C        14.5805148516       10.5858553120        5.5726322803
  H        20.1461688517       10.0733937951        8.1088377494
  H        10.8520357911        5.4064601320        9.9525157794
  H        15.2341793894       10.5346126006        4.6666009591
  H        13.5179277938       10.4668528211        5.1364468048
  H        14.6397486233       11.5552656075        6.0792490850
  H         9.4078055780        9.6722011955       10.5223320257
      57
 i =      564, time =      282.000, E =      -287.9578621201
  C        17.3215797228        9.7173353869        6.0708130407
  C        16.3785231090        9.5643995340        7.0720885677
  C        16.7502606590        9.4443466558        8.4705381791
  C        18.1744053787        9.6034614837        8.8189808932
  C        19.1037496766        9.8961418284        7.7987336450
  C        18.6994474247        9.8718848773        6.4555241625
  C        15.7946973832        9.2277063826        9.4731430143
  C        14.3723456419        9.3290270161        9.1890338353
  C        14.0228338453       10.1496136843        7.9509724951
  C        14.8562069619        9.5982269744        6.7216695888
  C        13.5340296196        8.8567240461       10.1175773493
  C        12.0622337768        8.8193455848        9.8672834521
  C        11.7176045686        9.9534718814        8.9361455868
  C        12.5198202226       10.0249693813        7.6173082512
  C        11.5449393815        7.4376408841        9.4169135022
  C        10.4259949169        7.3763776388        8.5568910444
  C         9.6173092669        8.5287842032        8.2667332089
  C        10.2118983893        9.9036541621        8.6030177369
  N         9.3464700786       10.4011785285        9.7687398366
  C         9.8005380233       11.6782044007       10.4379227523
  O        11.3699384279        9.0902996840       11.1286550296
  O        12.0514631539        6.4545453229        9.9934588670
  C         9.7787363084        6.0773726211        8.5857570944
  O         9.8963573450        5.2590875409        9.5820199468
  O         8.4401530161        8.5125919415        7.7340489449
  O        13.8476967821        8.3272291304       11.2960639784
  O        14.4536243444        8.2928385615        6.2692834956
  O        16.2527816921        8.9627203704       10.6545307100
  O        18.6084506019        9.5232164685       10.1033942782
  N         8.8840722774        5.7025449705        7.6699029087
  C         7.8979717429       10.5609726080        9.3256085679
  H        17.0667264584        9.7865349481        4.9959706751
  H        19.4563669110       10.0609850621        5.6701418372
  H        10.0580551175       10.5028623130        7.7248170044
  H        14.6399881663        7.6285378822        7.0057639534
  H        14.2923480376       11.1669135514        8.1138605100
  H        12.1629403621       10.9018893676        7.0491417463
  H        12.3877302998        9.0172027599        7.1238249289
  H        17.7939586368        9.1766457186       10.7410558367
  H        14.9219793383        8.4439545267       11.2844177482
  H         7.4870791702       11.3398039758        9.9740511511
  H         7.9059749481       11.0360714071        8.3751633373
  H         7.3729092090        9.5853239044        9.3750920286
  H        10.4220499032       11.5389643332       11.2777325514
  H        10.1696031091       12.4433720816        9.7712912108
  H         8.8871670997       12.0864681080       10.8566735502
  H         8.2869309486        4.9252080728        7.7976030844
  H         8.8384049942        6.3232957512        6.8846867353
  H        12.0733222303        8.8558654588       11.7912845808
  H        12.0017267958       10.8628905023        9.4660753746
  C        14.5812500181       10.5854854787        5.5732865180
  H        20.1421859688       10.0777505849        8.1168273507
  H        10.8561620281        5.4103577411        9.9618886079
  H        15.2428097334       10.5363399055        4.6612441338
  H        13.5085679677       10.4613789148        5.1393761747
  H        14.6369392351       11.5746851587        6.0903885254
  H         9.4123212971        9.6596653336       10.5224476085
      57
 i =      565, time =      282.500, E =      -287.9560079093
  C        17.3230981991        9.7146690032        6.0689337584
  C        16.3756728518        9.5593383779        7.0703323015
  C        16.7507822467        9.4440183301        8.4663963453
  C        18.1741040086        9.6009959987        8.8166414493
  C        19.1033747178        9.8964512894        7.7946429379
  C        18.7006269048        9.8733043223        6.4535564052
  C        15.7977832581        9.2288135970        9.4753859851
  C        14.3749490348        9.3300874321        9.1891094238
  C        14.0224350063       10.1498882669        7.9507881857
  C        14.8562035415        9.5978514318        6.7248539196
  C        13.5336246322        8.8546762680       10.1195682100
  C        12.0596673337        8.8206875836        9.8685651474
  C        11.7160727189        9.9548040718        8.9373602363
  C        12.5196219578       10.0255634374        7.6173679752
  C        11.5427431594        7.4381632342        9.4168681703
  C        10.4266862746        7.3817684987        8.5557829624
  C         9.6176206554        8.5225235929        8.2680402091
  C        10.2115945916        9.9042508443        8.6004057762
  N         9.3441418877       10.4016438017        9.7662540470
  C         9.8011999003       11.6757238971       10.4372745061
  O        11.3696629617        9.0940475189       11.1289138281
  O        12.0519352560        6.4521437802        9.9954858985
  C         9.7814637704        6.0765318026        8.5837660452
  O         9.8971628326        5.2598703958        9.5829608143
  O         8.4398617490        8.5124910274        7.7326950180
  O        13.8455892117        8.3264873812       11.2974145733
  O        14.4548427810        8.2941008373        6.2673650429
  O        16.2542001483        8.9635371252       10.6539535383
  O        18.6074328261        9.5259704569       10.1022235559
  N         8.8851411024        5.7010953091        7.6661542307
  C         7.9001749843       10.5638542289        9.3253162479
  H        17.0630352304        9.7783305918        4.9964903697
  H        19.4645394863       10.0650688546        5.6590011328
  H        10.0564849121       10.5151188777        7.7139124556
  H        14.6368735769        7.6286534484        7.0052900970
  H        14.2964190384       11.1622759842        8.1201683833
  H        12.1557797125       10.8968151587        7.0591585453
  H        12.3797016720        9.0187781752        7.1273024900
  H        17.8002791338        9.1795731270       10.7378529721
  H        14.9149371862        8.4439174496       11.2872929665
  H         7.4780860891       11.3367660150        9.9808439939
  H         7.8947098059       11.0560805324        8.3823740043
  H         7.3808235807        9.5855068914        9.3727574365
  H        10.4210159155       11.5421812574       11.2761381337
  H        10.1774333260       12.4401381218        9.7747789424
  H         8.8882113531       12.0825405645       10.8623457557
  H         8.2853654169        4.9290136045        7.7983040183
  H         8.8248271476        6.3131809259        6.8947404028
  H        12.0743241763        8.8453010021       11.7971661721
  H        12.0108925970       10.8586591066        9.4724540778
  C        14.5817280699       10.5851796920        5.5737742885
  H        20.1372153108       10.0818790465        8.1241209366
  H        10.8596372756        5.4155388568        9.9713642797
  H        15.2505842184       10.5381325737        4.6584636099
  H        13.5029782277       10.4561154869        5.1445045719
  H        14.6343169644       11.5937657931        6.0992386255
  H         9.4170766447        9.6484911633       10.5209517466
      57
 i =      566, time =      283.000, E =      -287.9556165950
  C        17.3248658275        9.7120009053        6.0671113221
  C        16.3726525475        9.5543386333        7.0686624533
  C        16.7516959099        9.4438181022        8.4618681604
  C        18.1735834098        9.5984766177        8.8144001705
  C        19.1029970600        9.8967052419        7.7905472602
  C        18.7018027596        9.8747961258        6.4515057453
  C        15.8009719322        9.2299604817        9.4777116202
  C        14.3778881877        9.3313078714        9.1890986031
  C        14.0219055200       10.1495801147        7.9505014456
  C        14.8563753733        9.5975496465        6.7279355272
  C        13.5329057399        8.8524654724       10.1215590505
  C        12.0570666730        8.8221354241        9.8698484153
  C        11.7144027291        9.9562034844        8.9384572296
  C        12.5194459293       10.0258692114        7.6176206220
  C        11.5407364515        7.4388582220        9.4170186796
  C        10.4272186228        7.3870124510        8.5547880140
  C         9.6176024838        8.5162221473        8.2689106605
  C        10.2113791380        9.9048322842        8.5979133986
  N         9.3418149017       10.4020923501        9.7638379186
  C         9.8015486690       11.6733283537       10.4365554229
  O        11.3694696099        9.0977530385       11.1292511685
  O        12.0523805871        6.4496335416        9.9975244679
  C         9.7838634256        6.0756761799        8.5816085538
  O         9.8981836790        5.2604964874        9.5840041962
  O         8.4399866760        8.5123734750        7.7314715294
  O        13.8437547922        8.3257666268       11.2987768727
  O        14.4560988723        8.2952247134        6.2656482344
  O        16.2554179630        8.9642579644       10.6535097867
  O        18.6062428332        9.5286739818       10.1010832070
  N         8.8865058581        5.6998625935        7.6625250416
  C         7.9023311152       10.5667787232        9.3253351415
  H        17.0595311798        9.7698239845        4.9987855294
  H        19.4711758487       10.0686654801        5.6494397981
  H        10.0536934573       10.5285831107        7.7030432774
  H        14.6333755335        7.6311368312        7.0021063804
  H        14.3015287088       11.1604239398        8.1270030106
  H        12.1486584523       10.8908347524        7.0684038317
  H        12.3717385672        9.0232478161        7.1300222175
  H        17.8092371040        9.1845088968       10.7299405417
  H        14.9063126839        8.4438919531       11.2913901184
  H         7.4682449647       11.3322944102        9.9884515434
  H         7.8832989440       11.0758433684        8.3865417815
  H         7.3891572657        9.5876200261        9.3697198472
  H        10.4232951982       11.5436353737       11.2764752207
  H        10.1860727908       12.4367752264        9.7767346013
  H         8.8887826750       12.0793022514       10.8684220202
  H         8.2819999774        4.9299554847        7.7992742188
  H         8.8092233369        6.3048573118        6.9019659357
  H        12.0732236540        8.8348321232       11.8025813555
  H        12.0189115769       10.8551518989        9.4794868933
  C        14.5819511836       10.5850288841        5.5741204388
  H        20.1313545739       10.0857671672        8.1305654190
  H        10.8622409852        5.4220097990        9.9806798245
  H        15.2571210378       10.5400144980        4.6586271435
  H        13.5014910043       10.4511718418        5.1518137904
  H        14.6318434842       11.6111866673        6.1051519437
  H         9.4219164746        9.6392773469       10.5174440873
      57
 i =      567, time =      283.500, E =      -287.9571463543
  C        17.3268534477        9.7093336228        6.0653801997
  C        16.3695163705        9.5494347933        7.0670785999
  C        16.7529889650        9.4437349949        8.4570086911
  C        18.1728500647        9.5959253874        8.8122367275
  C        19.1026088112        9.8968991846        7.7865036979
  C        18.7029955864        9.8763582937        6.4493241199
  C        15.8042406722        9.2311456052        9.4800797987
  C        14.3811087060        9.3326581751        9.1890425046
  C        14.0212575361       10.1486946904        7.9501252445
  C        14.8567203030        9.5973330421        6.7308763691
  C        13.5318967538        8.8501315821       10.1234887878
  C        12.0544555263        8.8236669442        9.8711270483
  C        11.7126185298        9.9576651672        8.9394390148
  C        12.5192951642       10.0258688869        7.6181067155
  C        11.5389568245        7.4397077210        9.4173917372
  C        10.4276020796        7.3920012591        8.5539277264
  C         9.6172320912        8.5099990673        8.2693141310
  C        10.2112337603        9.9054450729        8.5954849180
  N         9.3395238668       10.4025011701        9.7615175193
  C         9.8015854397       11.6710376835       10.4357892623
  O        11.3693785119        9.1013811024       11.1296931615
  O        12.0527780511        6.4470533437        9.9995497349
  C         9.7859123058        6.0748118043        8.5792981341
  O         9.8994261789        5.2609744080        9.5851356433
  O         8.4405303096        8.5122286373        7.7303874109
  O        13.8421900268        8.3250660127       11.3001561004
  O        14.4573779939        8.2962127543        6.2641324653
  O        16.2564359125        8.9648804718       10.6532080137
  O        18.6049066759        9.5313300498       10.0999573808
  N         8.8881682140        5.6987665317        7.6591222732
  C         7.9044018801       10.5697662108        9.3256587993
  H        17.0562618069        9.7610917778        5.0026084587
  H        19.4758066007       10.0716640150        5.6419654455
  H        10.0498625468       10.5424479169        7.6931044711
  H        14.6295618764        7.6358030881        6.9963851471
  H        14.3075743027       11.1613052824        8.1342334269
  H        12.1415295709       10.8844472950        7.0764950085
  H        12.3639403406        9.0303845702        7.1318553593
  H        17.8205047555        9.1912819789       10.7177051693
  H        14.8963600205        8.4438582844       11.2967170191
  H         7.4578338507       11.3262069111        9.9967476692
  H         7.8719121690       11.0950706727        8.3879430205
  H         7.3977361584        9.5915382991        9.3658998181
  H        10.4288051667       11.5432274278       11.2786465260
  H        10.1953570753       12.4332883102        9.7771506116
  H         8.8890219468       12.0767592323       10.8747213718
  H         8.2769966239        4.9281761566        7.8005595667
  H         8.7916218281        6.2993852168        6.9052108526
  H        12.0696529487        8.8246835888       11.8071056399
  H        12.0256181592       10.8523688167        9.4870271173
  C        14.5819323859       10.5851040173        5.5743591401
  H        20.1247806851       10.0894175923        8.1360402267
  H        10.8638214205        5.4297495103        9.9895961871
  H        15.2621636896       10.5419892917        4.6619099338
  H        13.5041707831       10.4466270812        5.1611690408
  H        14.6294977977       11.6258936943        6.1076679428
  H         9.4266836419        9.6324521031       10.5117089496
      57
 i =      568, time =      284.000, E =      -287.9603814420
  C        17.3290388321        9.7066585153        6.0637751090
  C        16.3663091204        9.5446406606        7.0655723944
  C        16.7546480196        9.4437563321        8.4518587034
  C        18.1719129639        9.5933556807        8.8101154846
  C        19.1021943014        9.8970283433        7.7825504786
  C        18.7042187341        9.8779915434        6.4469690180
  C        15.8075802834        9.2323712255        9.4824627519
  C        14.3845632874        9.3341115671        9.1889835884
  C        14.0205102630       10.1472643628        7.9496761902
  C        14.8572347307        9.5972115531        6.7336524430
  C        13.5306250471        8.8477072574       10.1253042024
  C        12.0518471415        8.8252653150        9.8724009935
  C        11.7107378232        9.9591923759        8.9403153206
  C        12.5191727908       10.0255604786        7.6188669581
  C        11.5374290332        7.4406951570        9.4180110047
  C        10.4278516278        7.3966507623        8.5532173596
  C         9.6164933740        8.5039460898        8.2692311968
  C        10.2111383454        9.9061344694        8.5930605192
  N         9.3372926601       10.4028602931        9.7592982296
  C         9.8013345288       11.6688633309       10.4350158471
  O        11.3693996535        9.1049154170       11.1302575243
  O        12.0531094251        6.4444319783       10.0015462751
  C         9.7876051140        6.0739408067        8.5768438324
  O         9.9008945416        5.2613171952        9.5863430441
  O         8.4414903405        8.5120458138        7.7294432802
  O        13.8408762307        8.3243810015       11.3015630211
  O        14.4586670479        8.2970866943        6.2627943188
  O        16.2572604982        8.9654064410       10.6530511172
  O        18.6034585304        9.5339591371       10.0988139903
  N         8.8901105744        5.6977242542        7.6560016935
  C         7.9063610656       10.5728625368        9.3262598331
  H        17.0532347786        9.7521803180        5.0076078923
  H        19.4781446156       10.0740073690        5.6368833977
  H        10.0451670572       10.5560109629        7.6848546987
  H        14.6255411644        7.6422512541        6.9885306722
  H        14.3143820385       11.1645546089        8.1416992162
  H        12.1343247511       10.8781176530        7.0831271405
  H        12.3563509096        9.0398265041        7.1326505404
  H        17.8335845495        9.1996252931       10.7017638977
  H        14.8853792094        8.4438045577       11.3032795219
  H         7.4470902372       11.3183578660       10.0056317509
  H         7.8606836213       11.1134592513        8.3871028593
  H         7.4063706393        9.5970129589        9.3612183353
  H        10.4372278444       11.5409371821       11.2822632710
  H        10.2051208720       12.4296094724        9.7761019466
  H         8.8891084984       12.0748877590       10.8810834366
  H         8.2707652815        4.9241384229        7.8021577846
  H         8.7720217096        6.2973976928        6.9038900240
  H        12.0633973309        8.8149939079       11.8104751297
  H        12.0308861170       10.8502529594        9.4949222498
  C        14.5816951929       10.5854564948        5.5745342997
  H        20.1177107804       10.0928622035        8.1404828497
  H        10.8642986647        5.4387414112        9.9979424844
  H        15.2656070697       10.5440494448        4.6683104268
  H        13.5108282941       10.4425069192        5.1723666247
  H        14.6272623477       11.6371692090        6.1065207366
  H         9.4312444685        9.6282346493       10.5036894093
      57
 i =      569, time =      284.500, E =      -287.9644004579
  C        17.3314016058        9.7039650614        6.0623353996
  C        16.3630753048        9.5399664338        7.0641338518
  C        16.7566573137        9.4438689567        8.4464581953
  C        18.1707846455        9.5907804208        8.8079946402
  C        19.1017323859        9.8970868262        7.7787199150
  C        18.7054742330        9.8796944039        6.4444111494
  C        15.8109845454        9.2336397368        9.4848366783
  C        14.3882044015        9.3356418841        9.1889640729
  C        14.0196900421       10.1453419754        7.9491745503
  C        14.8579137844        9.5971946172        6.7362431288
  C        13.5291221032        8.8452238590       10.1269552464
  C        12.0492528801        8.8269147164        9.8736717954
  C        11.7087767601        9.9607909529        8.9410982346
  C        12.5190813282       10.0249581359        7.6199397154
  C        11.5361719263        7.4418041963        9.4188971802
  C        10.4279839481        7.4008841717        8.5526693147
  C         9.6153768670        8.4981467468        8.2686494433
  C        10.2110726830        9.9069396166        8.5905888882
  N         9.3351417131       10.4031713441        9.7571736998
  C         9.8008382889       11.6668161579       10.4342878263
  O        11.3695334474        9.1083468047       11.1309522814
  O        12.0533582340        6.4417959729       10.0035012368
  C         9.7889445221        6.0730642763        8.5742563500
  O         9.9025883764        5.2615393375        9.5876140092
  O         8.4428604550        8.5118148677        7.7286359907
  O        13.8397866663        8.3237060203       11.3030089377
  O        14.4599507329        8.2978826374        6.2615947248
  O        16.2578994321        8.9658388912       10.6530390726
  O        18.6019481383        9.5365907298       10.0976056788
  N         8.8922937103        5.6966729591        7.6531673681
  C         7.9081868574       10.5761246716        9.3270972785
  H        17.0504329237        9.7431309790        5.0133486654
  H        19.4780605717       10.0756794389        5.6343308459
  H        10.0397718122       10.5686697096        7.6789088593
  H        14.6214679263        7.6498725413        6.9791720211
  H        14.3217074735       11.1695707052        8.1491973541
  H        12.1269967633       10.8722521705        7.0880639689
  H        12.3489849038        9.0510841754        7.1322256042
  H        17.8477186021        9.2091407301       10.6830083723
  H        14.8737379403        8.4437286586       11.3110725474
  H         7.4362328318       11.3086559825       10.0150137974
  H         7.8497517158       11.1306606980        8.3846891809
  H         7.4148388653        9.6036862204        9.3556022532
  H        10.4480591238       11.5368025531       11.2867157580
  H        10.2151761521       12.4256185427        9.7737259081
  H         8.8892406163       12.0736530772       10.8873564602
  H         8.2639003555        4.9185196045        7.8040251069
  H         8.7504939998        6.2989871734        6.8981255624
  H        12.0543959380        8.8058404167       11.8125757751
  H        12.0346013778       10.8487178467        9.5030014471
  C        14.5812727630       10.5861211038        5.5746986354
  H        20.1104069612       10.0961465532        8.1438633689
  H        10.8636496612        5.4489538523       10.0055863899
  H        15.2674723797       10.5461709220        4.6776627320
  H        13.5210328731       10.4387972279        5.1851169388
  H        14.6251280555       11.6445483676        6.1015958910
  H         9.4354755099        9.6266723343       10.4934846441
      57
 i =      570, time =      285.000, E =      -287.9678777363
  C        17.3338918605        9.7012761047        6.0611198414
  C        16.3599001457        9.5354784927        7.0627698471
  C        16.7589711694        9.4440575393        8.4409166550
  C        18.1694967869        9.5882451002        8.8058556289
  C        19.1012043345        9.8970676183        7.7750862395
  C        18.7067366472        9.8814408653        6.4416693025
  C        15.8144058279        9.2349371938        9.4871507433
  C        14.3919378450        9.3372042150        9.1890247806
  C        14.0188390055       10.1430198845        7.9486496862
  C        14.8587418885        9.5972904987        6.7385989187
  C        13.5274430008        8.8427428528       10.1283762047
  C        12.0467157196        8.8285792343        9.8749261496
  C        11.7067749612        9.9624470885        8.9417915181
  C        12.5190222511       10.0241022567        7.6213431245
  C        11.5352134756        7.4430040677        9.4200548357
  C        10.4280152181        7.4045810723        8.5522989446
  C         9.6138965136        8.4927481297        8.2675735215
  C        10.2110178578        9.9078810453        8.5880615988
  N         9.3331148136       10.4034438239        9.7551533992
  C         9.8001595313       11.6649314190       10.4336721780
  O        11.3697685584        9.1116301686       11.1317660912
  O        12.0535069968        6.4392032409       10.0053796873
  C         9.7899251971        6.0721936674        8.5715819855
  O         9.9044800348        5.2616539927        9.5889190725
  O         8.4446098518        8.5115297507        7.7279684538
  O        13.8388999581        8.3230433120       11.3044862689
  O        14.4611957157        8.2986394118        6.2604956670
  O        16.2583543712        8.9661766448       10.6531693248
  O        18.6004638264        9.5392302824       10.0962837629
  N         8.8946310441        5.6955928598        7.6506061778
  C         7.9098388563       10.5795714413        9.3281116949
  H        17.0478546215        9.7340952004        5.0192674194
  H        19.4755957233       10.0766868376        5.6342972368
  H        10.0338982518       10.5797861332        7.6757791980
  H        14.6175852800        7.6577776821        6.9692584876
  H        14.3291638926       11.1755367200        8.1564020055
  H        12.1196326417       10.8672331438        7.0911050822
  H        12.3419226183        9.0634133714        7.1303872654
  H        17.8616394558        9.2191522908       10.6628720070
  H        14.8620207366        8.4436419987       11.3199740809
  H         7.4255940292       11.2972026474       10.0246982338
  H         7.8393945610       11.1461135490        8.3814632727
  H         7.4227935656        9.6110274856        9.3490587266
  H        10.4605272009       11.5309683100       11.2912080277
  H        10.2251887966       12.4212117143        9.7702455592
  H         8.8896162166       12.0730282320       10.8933243580
  H         8.2571762466        4.9121703795        7.8060674132
  H         8.7275218255        6.3036651790        6.8888312309
  H        12.0428685020        8.7973457276       11.8134256668
  H        12.0366267507       10.8476787045        9.5109815094
  C        14.5807148611       10.5871076073        5.5749117007
  H        20.1032543927       10.0992851567        8.1461432435
  H        10.8619174681        5.4602021293       10.0123405564
  H        15.2678906797       10.5482856964        4.6895069725
  H        13.5339592529       10.4354846535        5.1988744654
  H        14.6231188863       11.6477301537        6.0930003952
  H         9.4392145966        9.6276484652       10.4814832511
      57
 i =      571, time =      285.500, E =      -287.9697869705
  C        17.3365261997        9.6985414993        6.0601506995
  C        16.3567816516        9.5311182107        7.0614490366
  C        16.7616005089        9.4443109543        8.4351951264
  C        18.1680518441        9.5857262332        8.8036211094
  C        19.1005761642        9.8969636995        7.7716173077
  C        18.7080033215        9.8832488681        6.4387057282
  C        15.8178902957        9.2362845703        9.4894186842
  C        14.3957709216        9.3387970881        9.1892048486
  C        14.0179790981       10.1403361682        7.9481179174
  C        14.8597232401        9.5975077706        6.7407392934
  C        13.5256018597        8.8402563478       10.1295480632
  C        12.0442085437        8.8302689383        9.8761856527
  C        11.7047162254        9.9641907195        8.9424185679
  C        12.5189916530       10.0230286310        7.6231223164
  C        11.5345472985        7.4442958135        9.4215134524
  C        10.4279629650        7.4077356649        8.5521071877
  C         9.6120390908        8.4877374007        8.2659909806
  C        10.2109545818        9.9089943866        8.5854147722
  N         9.3311958010       10.4037067255        9.7531812564
  C         9.7993520123       11.6631901931       10.4332161642
  O        11.3700896196        9.1148179884       11.1326984943
  O        12.0535448979        6.4366393201       10.0072004945
  C         9.7905775276        6.0713164865        8.5687977894
  O         9.9065869663        5.2616787690        9.5902631614
  O         8.4467450351        8.5111785107        7.7274206706
  O        13.8381627080        8.3223767911       11.3060260950
  O        14.4624019197        8.2994249819        6.2594191117
  O        16.2586422750        8.9664290205       10.6534406913
  O        18.5990728682        9.5419632528       10.0947488968
  N         8.8970844914        5.6944633140        7.6481937900
  C         7.9113262564       10.5833099898        9.3292685326
  H        17.0454163560        9.7249737328        5.0249485076
  H        19.4709057645       10.0771103707        5.6365781770
  H        10.0275943157       10.5891693175        7.6756889757
  H        14.6140498452        7.6651729310        6.9596044870
  H        14.3365458307       11.1817397763        8.1631762873
  H        12.1121768479       10.8631745539        7.0922564515
  H        12.3350286869        9.0763310112        7.1268987467
  H        17.8741207619        9.2291020369       10.6425204284
  H        14.8505464727        8.4435668817       11.3300802210
  H         7.4151869332       11.2838696916       10.0347697638
  H         7.8296021550       11.1597322213        8.3780860646
  H         7.4301064182        9.6186519483        9.3414300421
  H        10.4741352609       11.5234699197       11.2950373286
  H        10.2350875608       12.4161546175        9.7658325121
  H         8.8904253777       12.0729645517       10.8989564084
  H         8.2511854462        4.9057648290        7.8082351012
  H         8.7031360583        6.3106328399        6.8772137639
  H        12.0288978456        8.7893201246       11.8132319344
  H        12.0369177512       10.8470177242        9.5187977809
  C        14.5800680180       10.5884350005        5.5752464769
  H        20.0964525614       10.1023841234        8.1473798236
  H        10.8591556612        5.4725775736       10.0182465921
  H        15.2671413574       10.5503657599        4.7035245792
  H        13.5488585995       10.4324134749        5.2133734616
  H        14.6212085424       11.6467751237        6.0807783956
  H         9.4424238783        9.6308743342       10.4679132360
      57
 i =      572, time =      286.000, E =      -287.9697654569
  C        17.3392641051        9.6957719783        6.0594719687
  C        16.3537885039        9.5269265901        7.0601700158
  C        16.7644999216        9.4446135037        8.4293807188
  C        18.1664860231        9.5832575487        8.8012629953
  C        19.0998265239        9.8967689987        7.7683563118
  C        18.7092320828        9.8850937774        6.4355614477
  C        15.8214080371        9.2376735561        9.4916027670
  C        14.3996282097        9.3403852251        9.1895387085
  C        14.0171519480       10.1373806057        7.9476070453
  C        14.8608416855        9.5978510219        6.7426339667
  C        13.5236534080        8.8378098878       10.1304273658
  C        12.0417607055        8.8319575161        9.8774446327
  C        11.7026270643        9.9660126591        8.9429863998
  C        12.5189824712       10.0218057143        7.6252802530
  C        11.5341825449        7.4456536601        9.4232717762
  C        10.4278429820        7.4102690509        8.5520992651
  C         9.6098346977        8.4832131984        8.2639224715
  C        10.2108661138        9.9102849482        8.5826545228
  N         9.3294100065       10.4039942804        9.7512374713
  C         9.7984880406       11.6616128317       10.4329730735
  O        11.3704670874        9.1178962707       11.1337208749
  O        12.0534597807        6.4341466079       10.0089424063
  C         9.7909171297        6.0704390933        8.5659442161
  O         9.9088790628        5.2616295893        9.5916208766
  O         8.4492288104        8.5107570863        7.7269840207
  O        13.8375366249        8.3217053563       11.3076244202
  O        14.4635418246        8.3002925728        6.2583086175
  O        16.2587715497        8.9665981275       10.6538489730
  O        18.5978900041        9.5448208216       10.0929217463
  N         8.8995564918        5.6933073758        7.6458430832
  C         7.9126239429       10.5873598649        9.3305132258
  H        17.0430928970        9.7158648512        5.0298739578
  H        19.4643630892       10.0770494792        5.6407974492
  H        10.0210217656       10.5965097704        7.6787540503
  H        14.6111036053        7.6710653407        6.9512757506
  H        14.3434844005       11.1873605017        8.1692294845
  H        12.1048033482       10.8601703918        7.0915684080
  H        12.3283122475        9.0890587022        7.1215793103
  H        17.8833638632        9.2381014218       10.6237456125
  H        14.8399298493        8.4435413469       11.3412703388
  H         7.4052326524       11.2688518594       10.0451173217
  H         7.8205892468       11.1711537945        8.3752235354
  H         7.4364896642        9.6260057745        9.3327099322
  H        10.4881117353       11.5145000985       11.2974463859
  H        10.2445751668       12.4103166316        9.7607564133
  H         8.8918219278       12.0734318422       10.9041126875
  H         8.2466025177        4.9000291241        7.8104364493
  H         8.6780188079        6.3187822914        6.8649295083
  H        12.0129689524        8.7816839838       11.8123310167
  H        12.0354132314       10.8466502576        9.5262152685
  C        14.5794014830       10.5900848757        5.5757773241
  H        20.0903511170       10.1054794280        8.1475981478
  H        10.8554958002        5.4858954269       10.0232300713
  H        15.2656148181       10.5523165641        4.7189770079
  H        13.5644493130       10.4294489661        5.2279634089
  H        14.6194207065       11.6419232230        6.0653110631
  H         9.4450038913        9.6358667793       10.4534145027
      57
 i =      573, time =      286.500, E =      -287.9684591314
  C        17.3420786878        9.6929621749        6.0591116253
  C        16.3509686898        9.5229164849        7.0589229454
  C        16.7676350999        9.4449507527        8.4235269418
  C        18.1648310429        9.5808571347        8.7987429396
  C        19.0989335683        9.8964781082        7.7653184951
  C        18.7103780354        9.8869587271        6.4322768698
  C        15.8249507477        9.2391043168        9.4936779890
  C        14.4034602983        9.3419448286        9.1900577198
  C        14.0163925631       10.1342212368        7.9471400394
  C        14.8620855687        9.5983244957        6.7442697757
  C        13.5216435743        8.8354311180       10.1309862982
  C        12.0393852950        8.8336302491        9.8787060162
  C        11.7005188570        9.9679114744        8.9435044078
  C        12.5189823759       10.0205027723        7.6278174508
  C        11.5341179758        7.4470595806        9.4253323281
  C        10.4276688265        7.4121346187        8.5522746239
  C         9.6073145386        8.4792312289        8.2613892330
  C        10.2107371393        9.9117547856        8.5797841772
  N         9.3277662285       10.4043527231        9.7492822761
  C         9.7976344780       11.6602046034       10.4329813925
  O        11.3708656676        9.1208782003       11.1348012444
  O        12.0532418614        6.4317501087       10.0105974078
  C         9.7909699698        6.0695619826        8.5630470786
  O         9.9113340900        5.2615229108        9.5929742276
  O         8.4520306177        8.5102611226        7.7266426137
  O        13.8369767710        8.3210242351       11.3092846642
  O        14.4645980057        8.3012931148        6.2571077537
  O        16.2587542210        8.9666878297       10.6543923316
  O        18.5970188557        9.5478474785       10.0907184006
  N         8.9019651118        5.6921503026        7.6434500243
  C         7.9137179029       10.5917470494        9.3318037937
  H        17.0408571911        9.7068046647        5.0336414289
  H        19.4564701171       10.0766468371        5.6464220051
  H        10.0142825031       10.6016944653        7.6849051718
  H        14.6089317123        7.6746301724        6.9451522628
  H        14.3496819774       11.1917052855        8.1743367819
  H        12.0977020249       10.8581613906        7.0892086642
  H        12.3217372170        9.1009470172        7.1142746445
  H        17.8876558400        9.2453411886       10.6081540916
  H        14.8307045415        8.4436136742       11.3534672019
  H         7.3958538285       11.2523231011       10.0557156867
  H         7.8124947407       11.1801950943        8.3734143543
  H         7.4417450572        9.6326294668        9.3228522807
  H        10.5018196474       11.5042244340       11.2978091501
  H        10.2534264951       12.4035616833        9.7552630184
  H         8.8939237845       12.0744069925       10.9087182562
  H         8.2439491936        4.8955109530        7.8126053366
  H         8.6527768092        6.3270380989        6.8535478740
  H        11.9956057337        8.7742242920       11.8111924008
  H        12.0320898562       10.8465069924        9.5330657988
  C        14.5787871906       10.5920293504        5.5765818497
  H        20.0852219908       10.1086211325        8.1468436445
  H        10.8510919539        5.5000264472       10.0272903865
  H        15.2637998540       10.5540372463        4.7350814743
  H        13.5793550652       10.4263866696        5.2420344084
  H        14.6177718639       11.6336837033        6.0470575426
  H         9.4469035656        9.6419973694       10.4386752487
      57
 i =      574, time =      287.000, E =      -287.9670928901
  C        17.3449209678        9.6901263217        6.0590858062
  C        16.3483863482        9.5191261496        7.0577060471
  C        16.7709459815        9.4453059520        8.4177274329
  C        18.1631335249        9.5785584273        8.7960457579
  C        19.0978874520        9.8960896407        7.7625326408
  C        18.7113800456        9.8888114482        6.4289307307
  C        15.8284861642        9.2405678480        9.4956034538
  C        14.4071958936        9.3434436322        9.1907849634
  C        14.0157377057       10.1309382602        7.9467403038
  C        14.8634334011        9.5989269619        6.7456269875
  C        13.5196331713        8.8331601532       10.1312032793
  C        12.0371105939        8.8352627295        9.8799647351
  C        11.6984140875        9.9698695041        8.9439763817
  C        12.5189739353       10.0191966690        7.6307023461
  C        11.5343463428        7.4484862724        9.4276784825
  C        10.4274523203        7.4132876908        8.5526269158
  C         9.6045405149        8.4758603802        8.2584399422
  C        10.2105555988        9.9133853683        8.5768396551
  N         9.3262792486       10.4048335149        9.7472838201
  C         9.7968598365       11.6589747532       10.4332652182
  O        11.3712421401        9.1237641070       11.1358936945
  O        12.0528852715        6.4294889839       10.0121485644
  C         9.7907675989        6.0686906774        8.5601530952
  O         9.9139088192        5.2613762234        9.5942955564
  O         8.4550937315        8.5096916021        7.7263790759
  O        13.8364440956        8.3203343996       11.3109966988
  O        14.4655509983        8.3024529888        6.2557864437
  O        16.2586040960        8.9667013240       10.6550668862
  O        18.5965393934        9.5510514848       10.0880954092
  N         8.9042204001        5.6910267846        7.6409385982
  C         7.9145878455       10.5964465974        9.3330971883
  H        17.0387227015        9.6978838954        5.0359504955
  H        19.4479218443       10.0760834535        5.6527296916
  H        10.0074980898       10.6047187544        7.6938486959
  H        14.6076639258        7.6753082378        6.9418504730
  H        14.3548442956       11.1941860537        8.1782771679
  H        12.0911591752       10.8569955949        7.0854542238
  H        12.3153234630        9.1113922508        7.1049643069
  H        17.8856984195        9.2501750801       10.5970427059
  H        14.8233895000        8.4438359621       11.3664900894
  H         7.3871977040       11.2346183218       10.0664939017
  H         7.8054882457       11.1867255652        8.3730736831
  H         7.4457085243        9.6381226406        9.3118882516
  H        10.5146167675       11.4928873107       11.2956458840
  H        10.2613818897       12.3958419193        9.7496201940
  H         8.8967852718       12.0758705819       10.9127014370
  H         8.2436127018        4.8926140556        7.8146799341
  H         8.6281982589        6.3344054345        6.8445050169
  H        11.9775352334        8.7667040977       11.8103913899
  H        12.0269855436       10.8465463191        9.5391628811
  C        14.5783003127       10.5942067579        5.5777253167
  H        20.0813087848       10.1118270318        8.1451706806
  H        10.8461571883        5.5147315798       10.0304339123
  H        15.2622653746       10.5553977987        4.7508671784
  H        13.5920370883       10.4230065999        5.2548799763
  H        14.6162940385       11.6229204057        6.0267531411
  H         9.4480904225        9.6484673433       10.4245764370
      57
 i =      575, time =      287.500, E =      -287.9665929659
  C        17.3478024992        9.6872151621        6.0593937118
  C        16.3460439960        9.5155068980        7.0564898575
  C        16.7744433255        9.4456705942        8.4119448584
  C        18.1614045992        9.5763418904        8.7931031423
  C        19.0966625267        9.8955959428        7.7599582944
  C        18.7121938503        9.8906594061        6.4255393220
  C        15.8320617973        9.2420886442        9.4973798431
  C        14.4108526960        9.3448854221        9.1917548147
  C        14.0152049646       10.1275264791        7.9464188933
  C        14.8648930937        9.5996688818        6.7467207174
  C        13.5176380235        8.8309820986       10.1310715188
  C        12.0349125599        8.8368690718        9.8812447985
  C        11.6962844620        9.9719096538        8.9444141758
  C        12.5189350814       10.0179255347        7.6339530574
  C        11.5348596970        7.4499393603        9.4303411834
  C        10.4271973783        7.4137229940        8.5531536317
  C         9.6015239621        8.4730801754        8.2550656638
  C        10.2103081055        9.9151844879        8.5738040412
  N         9.3249256466       10.4055020098        9.7451641387
  C         9.7962087594       11.6578985738       10.4338403540
  O        11.3715603402        9.1266251965       11.1369741562
  O        12.0523786047        6.4273493574       10.0136164270
  C         9.7903412298        6.0678106415        8.5572439665
  O         9.9166144828        5.2612036267        9.5955863192
  O         8.4584237029        8.5090384795        7.7261667201
  O        13.8358939551        8.3196228938       11.3127871692
  O        14.4664092902        8.3038000578        6.2543111734
  O        16.2583327080        8.9666418313       10.6558860666
  O        18.5964658332        9.5544865976       10.0849934070
  N         8.9062972257        5.6899441613        7.6381952401
  C         7.9152330524       10.6015156761        9.3343881653
  H        17.0366898538        9.6889864928        5.0367092526
  H        19.4393237078       10.0755539077        5.6590272511
  H        10.0006071924       10.6057911737        7.7053145725
  H        14.6073091761        7.6729636801        6.9414807070
  H        14.3588482255       11.1944269756        8.1809631516
  H        12.0853431987       10.8564238780        7.0805644724
  H        12.3089720401        9.1202090181        7.0935329683
  H        17.8770044230        9.2524537066       10.5907414540
  H        14.8182016788        8.4442628055       11.3804262901
  H         7.3791790638       11.2157091781       10.0776478614
  H         7.7995531283       11.1908798293        8.3744624862
  H         7.4483926504        9.6423573610        9.2996166968
  H        10.5262558762       11.4804786163       11.2905920153
  H        10.2683954983       12.3869895385        9.7439395144
  H         8.9004732124       12.0778487445       10.9161155493
  H         8.2458064716        4.8914888133        7.8166677540
  H         8.6044836936        6.3402622757        6.8387318743
  H        11.9591051934        8.7586670005       11.8105231671
  H        12.0200606278       10.8467595708        9.5444909597
  C        14.5779937553       10.5965802096        5.5792822936
  H        20.0786853322       10.1151711129        8.1425909239
  H        10.8408178073        5.5300947894       10.0327696888
  H        15.2615614873       10.5562836044        4.7657089755
  H        13.6013581081       10.4190041895        5.2661377914
  H        14.6149900852       11.6105667560        6.0048141279
  H         9.4485855724        9.6545603546       10.4117110680
      57
 i =      576, time =      288.000, E =      -287.9671482003
  C        17.3506704845        9.6842397711        6.0600185080
  C        16.3439958231        9.5120895377        7.0552707493
  C        16.7780639818        9.4460288608        8.4062650054
  C        18.1596936442        9.5742356283        8.7899127347
  C        19.0952642480        9.8950003253        7.7576086359
  C        18.7127520094        9.8924696828        6.4221983601
  C        15.8356493420        9.2436609541        9.4989635603
  C        14.4143742952        9.3462441602        9.1929818380
  C        14.0148211576       10.1240382585        7.9461921266
  C        14.8664432509        9.6005462920        6.7475409685
  C        13.5157168333        8.8289268351       10.1305886318
  C        12.0328146751        8.8384304877        9.8825441182
  C        11.6941428723        9.9740097493        8.9448168021
  C        12.5188402577       10.0167402296        7.6375115152
  C        11.5356398436        7.4513948159        9.4332975143
  C        10.4269090868        7.4134231475        8.5538411740
  C         9.5983478987        8.4709298212        8.2513282142
  C        10.2099881655        9.9171144456        8.5707363028
  N         9.3237099971       10.4064104582        9.7428918113
  C         9.7957350113       11.6569713764       10.4347029695
  O        11.3717790087        9.1294746760       11.1379975210
  O        12.0517203459        6.4253628956       10.0149904258
  C         9.7897296382        6.0669252089        8.5543634002
  O         9.9194051703        5.2610222317        9.5968189493
  O         8.4619537696        8.5083052881        7.7259811311
  O        13.8353030438        8.3188935059       11.3146450813
  O        14.4671677753        8.3053103758        6.2527030797
  O        16.2579557569        8.9665118035       10.6568517125
  O        18.5967573847        9.5581083893       10.0814562389
  N         8.9081384659        5.6889309241        7.6351799310
  C         7.9156331203       10.6068877551        9.3356530428
  H        17.0348444626        9.6801817790        5.0359406599
  H        19.4315166479       10.0752784250        5.6644271312
  H         9.9936586759       10.6052001805        7.7186714790
  H        14.6078090707        7.6678867662        6.9437602733
  H        14.3615175059       11.1921574914        8.1822685689
  H        12.0805733965       10.8561859597        7.0749198824
  H        12.3027575012        9.1272033620        7.0801993301
  H        17.8621530105        9.2523766556       10.5890082047
  H        14.8153255078        8.4449336359       11.3950560376
  H         7.3718633396       11.1959682888       10.0891642331
  H         7.7947911857       11.1927716616        8.3776996371
  H         7.4498187598        9.6452576174        9.2860891013
  H        10.5363311143       11.4672234756       11.2824906779
  H        10.2742914265       12.3770602404        9.7384143187
  H         8.9049432580       12.0803503128       10.9189632365
  H         8.2505841009        4.8921588360        7.8185572292
  H         8.5822852105        6.3440500382        6.8370352450
  H        11.9410036539        8.7498048028       11.8121612849
  H        12.0114173674       10.8471707648        9.5489392975
  C        14.5779085532       10.5990385280        5.5812772600
  H        20.0774173538       10.1186397377        8.1391396246
  H        10.8353177409        5.5458828904       10.0343637469
  H        15.2622262354       10.5565390882        4.7787066155
  H        13.6062197979       10.4141762405        5.2752830557
  H        14.6138975749       11.5981004407        5.9822050619
  H         9.4484008503        9.6594408025       10.4009279334
      57
 i =      577, time =      288.500, E =      -287.9683903952
  C        17.3534686052        9.6812120183        6.0609244271
  C        16.3422893703        9.5089019156        7.0540454302
  C        16.7817406637        9.4463654672        8.4007719495
  C        18.1580513603        9.5722653993        8.7864842082
  C        19.0937094319        9.8943100682        7.7554897965
  C        18.7129944888        9.8942103701        6.4190040193
  C        15.8392197099        9.2452788304        9.5003112683
  C        14.4177108573        9.3474966623        9.1944732473
  C        14.0146062635       10.1205143717        7.9460719281
  C        14.8680609561        9.6015523946        6.7480841233
  C        13.5139267442        8.8270196883       10.1297644098
  C        12.0308387755        8.8399303391        9.8838606817
  C        11.6919989482        9.9761435583        8.9451808485
  C        12.5186624517       10.0156725335        7.6413026482
  C        11.5366610933        7.4528291245        9.4365171423
  C        10.4265895378        7.4123907667        8.5546709894
  C         9.5951103629        8.4694306368        8.2473014102
  C        10.2095933285        9.9191251593        8.5677085847
  N         9.3226331917       10.4075972495        9.7404482773
  C         9.7954817652       11.6561811172       10.4358334068
  O        11.3718660006        9.1323251944       11.1389277656
  O        12.0509122680        6.4235583963       10.0162629756
  C         9.7889753556        6.0660374110        8.5515543396
  O         9.9222324750        5.2608488017        9.5979658122
  O         8.4656076679        8.5074977533        7.7257943615
  O        13.8346609448        8.3181526335       11.3165580131
  O        14.4678278959        8.3069352928        6.2510089348
  O        16.2574909190        8.9663141470       10.6579661773
  O        18.5973157191        9.5618467082       10.0775685331
  N         8.9097074202        5.6880125889        7.6318758958
  C         7.9157690039       10.6124706443        9.3368780445
  H        17.0333083843        9.6715363655        5.0338378480
  H        19.4253072569       10.0754674384        5.6680773959
  H         9.9866653350       10.6033924130        7.7331074928
  H        14.6090195704        7.6607729231        6.9479889296
  H        14.3627494174       11.1872949613        8.1821288743
  H        12.0771490446       10.8560162489        7.0689244988
  H        12.2967948734        9.1324158458        7.0653461513
  H        17.8426337121        9.2505333008       10.5909057696
  H        14.8147043856        8.4458691008       11.4101162949
  H         7.3652815614       11.1757880576       10.1010350971
  H         7.7912575963       11.1926567337        8.3827310110
  H         7.4501110157        9.6469311392        9.2713978971
  H        10.5445744224       11.4533447781       11.2713780677
  H        10.2789491195       12.3661853133        9.7331913858
  H         8.9100963878       12.0833909557       10.9212846980
  H         8.2578076422        4.8944434150        7.8203646101
  H         8.5621412300        6.3454465921        6.8398699572
  H        11.9237850922        8.7398633931       11.8157253206
  H        12.0012077528       10.8478338611        9.5524414914
  C        14.5780520019       10.6014416325        5.5836960346
  H        20.0774607709       10.1221962084        8.1348469214
  H        10.8299090412        5.5618539833       10.0353079066
  H        15.2646636008       10.5560118996        4.7891235563
  H        13.6060664476       10.4084042589        5.2819785105
  H        14.6130518012       11.5872625769        5.9599723545
  H         9.4475556143        9.6624165359       10.3929129649
      57
 i =      578, time =      289.000, E =      -287.9698595574
  C        17.3561468870        9.6781356831        6.0620628787
  C        16.3409598484        9.5059597943        7.0528077651
  C        16.7854142519        9.4466669694        8.3955306226
  C        18.1565238538        9.5704486616        8.7828299462
  C        19.0920213125        9.8935342412        7.7535954891
  C        18.7128783083        9.8958581075        6.4160328785
  C        15.8427532441        9.2469405919        9.5013850041
  C        14.4208295376        9.3486264348        9.1962332178
  C        14.0145721143       10.1169731053        7.9460654286
  C        14.8697268797        9.6026804456        6.7483538065
  C        13.5123166703        8.8252758253       10.1286176690
  C        12.0289992362        8.8413586206        9.8851962251
  C        11.6898531645        9.9782877601        8.9455017083
  C        12.5183751886       10.0147318726        7.6452494546
  C        11.5378937352        7.4542243774        9.4399722689
  C        10.4262373711        7.4106435557        8.5556230780
  C         9.5919111673        8.4685831671        8.2430564826
  C        10.2091240642        9.9211619974        8.5647946697
  N         9.3216908846       10.4090814901        9.7378280553
  C         9.7954788984       11.6555072379       10.4372010403
  O        11.3718032424        9.1351923952       11.1397471885
  O        12.0499571229        6.4219541685       10.0174329556
  C         9.7881211713        6.0651473439        8.5488496235
  O         9.9250553888        5.2606990922        9.5990031874
  O         8.4693122900        8.5066208370        7.7255757042
  O        13.8339690457        8.3174071563       11.3185181414
  O        14.4683975374        8.3086152052        6.2492859200
  O        16.2569562097        8.9660517523       10.6592350730
  O        18.5980144610        9.5656304915       10.0734220897
  N         8.9109936468        5.6872092336        7.6282796654
  C         7.9156240416       10.6181676797        9.3380636578
  H        17.0322249076        9.6630908671        5.0307246875
  H        19.4213372761       10.0762930924        5.6692930758
  H         9.9795838779       10.6009430494        7.7477102545
  H        14.6107488745        7.6525525797        6.9532241139
  H        14.3625202203       11.1799305809        8.1805413202
  H        12.0753174405       10.8556762927        7.0629581320
  H        12.2912169458        9.1361017380        7.0494561599
  H        17.8203459080        9.2477031510       10.5951419249
  H        14.8160410574        8.4470694799       11.4253489339
  H         7.3594213859       11.1554965815       10.1132779198
  H         7.7889482356       11.1909212276        8.3893471574
  H         7.4494800870        9.6476509271        9.2556357455
  H        10.5508879142       11.4390127383       11.2574434854
  H        10.2823202490       12.3545384911        9.7283492760
  H         8.9158042882       12.0869992003       10.9231587161
  H         8.2671774316        4.8979730264        7.8221410401
  H         8.5443992622        6.3443654616        6.8473585488
  H        11.9077408155        8.7286812258       11.8213907032
  H        11.9895972972       10.8488304151        9.5549845570
  C        14.5783957383       10.6036379087        5.5864909929
  H        20.0786696666       10.1257916396        8.1297252661
  H        10.8248213343        5.5778061157       10.0357128345
  H        15.2690753099       10.5545658849        4.7965047295
  H        13.6009933937       10.4016774935        5.2861261989
  H        14.6124771836       11.5798537944        5.9390862202
  H         9.4460558165        9.6630723279       10.3880621084
      57
 i =      579, time =      289.500, E =      -287.9712337941
  C        17.3586707734        9.6749964082        6.0633826114
  C        16.3400290722        9.5032600411        7.0515453512
  C        16.7890468910        9.4469226586        8.3905714701
  C        18.1551476111        9.5687903894        8.7789504419
  C        19.0902216645        9.8926800436        7.7519040931
  C        18.7123821925        9.8974046625        6.4133245869
  C        15.8462507710        9.2486538632        9.5021554555
  C        14.4237222442        9.3496261861        9.1982709152
  C        14.0147235976       10.1133987925        7.9461761199
  C        14.8714313665        9.6039285688        6.7483587195
  C        13.5109226035        8.8236967422       10.1271680543
  C        12.0272986668        8.8427157527        9.8865600559
  C        11.6876906270        9.9804295682        8.9457746306
  C        12.5179531906       10.0139064361        7.6492916089
  C        11.5393112192        7.4555720805        9.4436512862
  C        10.4258471491        7.4082007467        8.5566808782
  C         9.5888397098        8.4683723054        8.2386451461
  C        10.2085812577        9.9231754717        8.5620572156
  N         9.3208728575       10.4108647803        9.7350333716
  C         9.7957438085       11.6549214424       10.4387725343
  O        11.3715869565        9.1381007321       11.1404617630
  O        12.0488537904        6.4205564674       10.0185084157
  C         9.7872048368        6.0642493663        8.5462639448
  O         9.9278507092        5.2605873319        9.5999141456
  O         8.4730109130        8.5056747685        7.7252914424
  O        13.8332360605        8.3166616496       11.3205293053
  O        14.4688896796        8.3102962031        6.2475842655
  O        16.2563672637        8.9657263684       10.6606713648
  O        18.5987306661        9.5694130904       10.0690804139
  N         8.9120146938        5.6865333258        7.6243863623
  C         7.9151818354       10.6239027843        9.3392282691
  H        17.0317450757        9.6548365794        5.0269908779
  H        19.4199867945       10.0778706049        5.6676494838
  H         9.9722984609       10.5985013148        7.7615690085
  H        14.6128035145        7.6441860007        6.9584868975
  H        14.3608704109       11.1702783016        8.1775455217
  H        12.0752671861       10.8549747650        7.0573354266
  H        12.2861475847        9.1386687208        7.0330176627
  H        17.7970557223        9.2446470148       10.6004265068
  H        14.8188636049        8.4485220535       11.4405562149
  H         7.3542262437       11.1352756246       10.1259617590
  H         7.7878032543       11.1880487360        8.3972264952
  H         7.4481865251        9.6478035714        9.2388365937
  H        10.5553493399       11.4242884095       11.2409485653
  H        10.2844274928       12.3422873459        9.7238846593
  H         8.9219454023       12.0912279667       10.9246972401
  H         8.2783025506        4.9022318297        7.8239777851
  H         8.5291692909        6.3409249303        6.8593735004
  H        11.8928314114        8.7161913856       11.8290692232
  H        11.9767099371       10.8502687126        9.5566040400
  C        14.5788855670       10.6054893893        5.5895996541
  H        20.0808275094       10.1293794491        8.1237494854
  H        10.8202367297        5.5936286597       10.0356940055
  H        15.2754464439       10.5520836983        4.8007262110
  H        13.5916584439       10.3940776905        5.2878485384
  H        14.6121801146       11.5774756107        5.9202622232
  H         9.4438718588        9.6613283156       10.3864339817
      57
 i =      580, time =      290.000, E =      -287.9722412578
  C        17.3609860295        9.6718052275        6.0648172864
  C        16.3395223832        9.5008210933        7.0502572466
  C        16.7925717458        9.4471206534        8.3859620619
  C        18.1539696637        9.5673080048        8.7748851739
  C        19.0883532104        9.8917635215        7.7504047341
  C        18.7115150508        9.8988356978        6.4109157283
  C        15.8496843336        9.2504115053        9.5025902889
  C        14.4263624363        9.3504825273        9.2005747501
  C        14.0150581738       10.1097917041        7.9464036309
  C        14.8731510813        9.6052832403        6.7481093624
  C        13.5097886372        8.8222942254       10.1254526733
  C        12.0257532143        8.8439928318        9.8879500381
  C        11.6855117876        9.9825375024        8.9459910172
  C        12.5173791362       10.0131802950        7.6533344052
  C        11.5408722705        7.4568541465        9.4475100665
  C        10.4254150562        7.4051093258        8.5578181825
  C         9.5860171987        8.4687783806        8.2341583120
  C        10.2079714761        9.9250974682        8.5595818257
  N         9.3201760101       10.4129081318        9.7321121872
  C         9.7962792224       11.6543984860       10.4404932282
  O        11.3712278937        9.1410413864       11.1410901444
  O        12.0476124763        6.4193809175       10.0194902320
  C         9.7862704349        6.0633444879        8.5438310026
  O         9.9305747185        5.2605281286        9.6006750690
  O         8.4766130180        8.5046671396        7.7249090042
  O        13.8324846788        8.3159283877       11.3225790991
  O        14.4693129965        8.3119146299        6.2459619918
  O        16.2557447058        8.9653428441       10.6622756788
  O        18.5993520043        9.5731266776       10.0646265626
  N         8.9127982864        5.6859980938        7.6202410736
  C         7.9144308018       10.6295463752        9.3403915291
  H        17.0320251308        9.6468338012        5.0230909978
  H        19.4213494743       10.0802256200        5.6630505988
  H         9.9647363648       10.5967645514        7.7736476625
  H        14.6149898218        7.6366432220        6.9628292936
  H        14.3579125543       11.1587833734        8.1732498737
  H        12.0771382203       10.8537868610        7.0523739902
  H        12.2817618287        9.1405626907        7.0167097459
  H        17.7744504200        9.2420331372       10.6056020300
  H        14.8225599546        8.4501868849       11.4553940232
  H         7.3496848923       11.1154389715       10.1390192760
  H         7.7877363383       11.1846339912        8.4058530300
  H         7.4465249217        9.6478314558        9.2212001276
  H        10.5581307562       11.4093217537       11.2224218784
  H        10.2853196878       12.3297520914        9.7197811045
  H         8.9283379543       12.0960957002       10.9260128118
  H         8.2905926728        4.9065357414        7.8259783469
  H         8.5165425166        6.3354769202        6.8754240696
  H        11.8789306137        8.7026015090       11.8383212964
  H        11.9627910429       10.8522586585        9.5573452548
  C        14.5794491817       10.6068691098        5.5929164831
  H        20.0836483894       10.1328694326        8.1169383583
  H        10.8163494436        5.6090803928       10.0353596217
  H        15.2834697330       10.5485044222        4.8019121573
  H        13.5792278774       10.3858626606        5.2873986287
  H        14.6121486973       11.5813009167        5.9041286506
  H         9.4409606650        9.6574577430       10.3877947084
      57
 i =      581, time =      290.500, E =      -287.9725280339
  C        17.3630641799        9.6685436820        6.0663126562
  C        16.3394530298        9.4986362193        7.0489322397
  C        16.7959573120        9.4472524059        8.3817201718
  C        18.1530229177        9.5660028219        8.7706426776
  C        19.0864460400        9.8907939557        7.7490681762
  C        18.7103076311        9.9001580083        6.4087908887
  C        15.8530585633        9.2522211385        9.5026692397
  C        14.4287550203        9.3511933538        9.2031484383
  C        14.0155688790       10.1061057155        7.9467461905
  C        14.8748791416        9.6067411226        6.7476174943
  C        13.5089424368        8.8210634265       10.1234991056
  C        12.0243631755        8.8451952969        9.8893763298
  C        11.6832953651        9.9845997729        8.9461438329
  C        12.5166378855       10.0125234846        7.6573238487
  C        11.5425468568        7.4580660938        9.4515368858
  C        10.4249331000        7.4013987997        8.5590182591
  C         9.5835396324        8.4697760341        8.2296470384
  C        10.2072953414        9.9268828182        8.5574216079
  N         9.3195893844       10.4151678087        9.7291053789
  C         9.7970775994       11.6539080602       10.4423164088
  O        11.3707433786        9.1440239540       11.1416725205
  O        12.0462327591        6.4184281529       10.0203908118
  C         9.7853514796        6.0624248439        8.5415585975
  O         9.9332128846        5.2605345122        9.6012717798
  O         8.4800611216        8.5035959311        7.7243926784
  O        13.8317347166        8.3152136507       11.3246740116
  O        14.4696791584        8.3134317868        6.2444510801
  O        16.2551031991        8.9649036114       10.6640603064
  O        18.5997953121        9.5767503611       10.0600842027
  N         8.9133988024        5.6856014736        7.6158708104
  C         7.9133568155       10.6350214155        9.3415934992
  H        17.0332047068        9.6390675274        5.0194354827
  H        19.4251967201       10.0833184048        5.6557128701
  H         9.9567645276       10.5963582006        7.7831208796
  H        14.6171667008        7.6306699590        6.9655127650
  H        14.3537975511       11.1459428904        8.1677743197
  H        12.0810194609       10.8520485036        7.0482877701
  H        12.2781818906        9.1422512807        7.0010734549
  H        17.7536439305        9.2403449476       10.6098080129
  H        14.8264985771        8.4520283801       11.4696467484
  H         7.3457494411       11.0960786691       10.1524591004
  H         7.7886209687       11.1813105061        8.4146828369
  H         7.4447757908        9.6481868628        9.2027948253
  H        10.5595712377       11.3940899677       11.2023573780
  H        10.2851022397       12.3171807078        9.7159364727
  H         8.9348631512       12.1016542108       10.9272371117
  H         8.3034971550        4.9101526440        7.8282834086
  H         8.5063011554        6.3285600716        6.8948711344
  H        11.8656293569        8.6881554159       11.8485501621
  H        11.9479751418       10.8549278034        9.5572826216
  C        14.5800189803       10.6077185660        5.5963612182
  H        20.0868404388       10.1361958833        8.1092560132
  H        10.8132811629        5.6240655731       10.0348031947
  H        15.2926929220       10.5437873117        4.8004685775
  H        13.5650105360       10.3772974282        5.2851314378
  H        14.6123443524       11.5917655470        5.8908327248
  H         9.4372372461        9.6519988755       10.3916435609
      57
 i =      582, time =      291.000, E =      -287.9716831911
  C        17.3648512827        9.6652406936        6.0677956692
  C        16.3398305618        9.4967296868        7.0475800637
  C        16.7991259892        9.4473087275        8.3779198293
  C        18.1523511662        9.5648939535        8.7662964594
  C        19.0845599336        9.8897954115        7.7478814532
  C        18.7088314781        9.9013653498        6.4069412021
  C        15.8563298679        9.2540621963        9.5023792355
  C        14.4308748540        9.3517487280        9.2059540113
  C        14.0162353567       10.1023361598        7.9471947086
  C        14.8765844314        9.6082758040        6.7469035444
  C        13.5084191838        8.8200151243       10.1213672077
  C        12.0231485778        8.8463129888        9.8908277299
  C        11.6810513553        9.9865756422        8.9462239603
  C        12.5157327703       10.0119126083        7.6611550967
  C        11.5442784234        7.4591876862        9.4556598174
  C        10.4244006222        7.3971584366        8.5602471483
  C         9.5815382884        8.4713215451        8.2252272582
  C        10.2065595594        9.9284725167        8.5556442769
  N         9.3191087694       10.4175530288        9.7261098805
  C         9.7981065892       11.6534293479       10.4441639011
  O        11.3701616930        9.1470078902       11.1422497295
  O        12.0447361269        6.4177099651       10.0212111235
  C         9.7844921728        6.0614950664        8.5394847320
  O         9.9357164376        5.2606187663        9.6016834199
  O         8.4832493642        8.5024737444        7.7237150406
  O        13.8310170232        8.3145343552       11.3267896229
  O        14.4699925246        8.3147995298        6.2430916013
  O        16.2544655342        8.9644184604       10.6660081547
  O        18.5999930620        9.5802215512       10.0555264851
  N         8.9138769084        5.6853316931        7.6113852467
  C         7.9119644026       10.6401767780        9.3428633759
  H        17.0353792524        9.6316353880        5.0164407819
  H        19.4309694792       10.0869923934        5.6462497830
  H         9.9484065066       10.5977688506        7.7892228942
  H        14.6192034453        7.6268985799        6.9659702321
  H        14.3487874934       11.1325726026        8.1613561718
  H        12.0868867156       10.8497926830        7.0452899888
  H        12.2755602534        9.1441289706        6.9868486953
  H        17.7357021114        9.2399384279       10.6123706311
  H        14.8300092961        8.4539806852       11.4828927389
  H         7.3424433667       11.0775318697       10.1660488036
  H         7.7902940647       11.1787935083        8.4229883187
  H         7.4432220651        9.6492830234        9.1839775774
  H        10.5601069929       11.3787537917       11.1816447303
  H        10.2839162248       12.3050302904        9.7122687692
  H         8.9413285247       12.1078593530       10.9284809743
  H         8.3162738284        4.9122863841        7.8310032924
  H         8.4981777650        6.3210492621        6.9165276953
  H        11.8526449385        8.6734155853       11.8588745601
  H        11.9326156781       10.8583549984        9.5564978936
  C        14.5805297657       10.6080335739        5.5998096941
  H        20.0900635419       10.1392424727        8.1007883321
  H        10.8111612278        5.6382690971       10.0341076127
  H        15.3023858884       10.5380090207        4.7970042605
  H        13.5505619270       10.3688074772        5.2814720687
  H        14.6127039873       11.6082989708        5.8804076023
  H         9.4326686844        9.6457554528       10.3972513188
      57
 i =      583, time =      291.500, E =      -287.9694804532
  C        17.3663307962        9.6618760562        6.0692217176
  C        16.3406592395        9.4950923003        7.0461924699
  C        16.8020552321        9.4472837325        8.3745655118
  C        18.1519800479        9.5639798450        8.7618571038
  C        19.0827255933        9.8887772945        7.7468084977
  C        18.7071547454        9.9024756335        6.4053089683
  C        15.8595065807        9.2559393387        9.5017176164
  C        14.4327370978        9.3521519686        9.2089884793
  C        14.0170402338       10.0984128397        7.9477438181
  C        14.8782632577        9.6098811771        6.7459815615
  C        13.5082363817        8.8191397180       10.1190898286
  C        12.0221081261        8.8473557070        9.8923139674
  C        11.6787561368        9.9884576905        8.9462255535
  C        12.5146640926       10.0113140374        7.6647937753
  C        11.5460345801        7.4602186472        9.4598665634
  C        10.4238108367        7.3924253582        8.5614897626
  C         9.5801023010        8.4733843679        8.2209439946
  C        10.2057539272        9.9298533556        8.5542608310
  N         9.3187181897       10.4200022510        9.7231815791
  C         9.7993347391       11.6529384199       10.4459829936
  O        11.3695029194        9.1499934604       11.1428738103
  O        12.0431234102        6.4172216489       10.0219673029
  C         9.7837199429        6.0605451458        8.5376110392
  O         9.9380808744        5.2607926127        9.6019002959
  O         8.4861285689        8.5012958960        7.7228425722
  O        13.8303482026        8.3138963166       11.3289323389
  O        14.4702604624        8.3160065631        6.2418871558
  O        16.2538428609        8.9638914900       10.6681248562
  O        18.5999026036        9.5835408578       10.0509456906
  N         8.9143128597        5.6851492174        7.6068457791
  C         7.9102448332       10.6449551277        9.3442499431
  H        17.0386260640        9.6245163923        5.0143915173
  H        19.4379821983       10.0910882853        5.6353588875
  H         9.9396383704       10.6012500363        7.7916187803
  H        14.6210481938        7.6256493292        6.9639022717
  H        14.3431205308       11.1193935443        8.1541773095
  H        12.0947213263       10.8470975865        7.0434685164
  H        12.2739638901        9.1465344252        6.9744746866
  H        17.7210904626        9.2410195222       10.6128924520
  H        14.8325528206        8.4560073751       11.4949432244
  H         7.3397458919       11.0598072920       10.1797192338
  H         7.7925962405       11.1777357693        8.4301903981
  H         7.4420803351        9.6514713025        9.1648349714
  H        10.5602868231       11.3632069944       11.1609332979
  H        10.2819205939       12.2935754217        9.7086157183
  H         8.9476747008       12.1147294289       10.9298626816
  H         8.3284426223        4.9122748056        7.8342625337
  H         8.4915406255        6.3139466136        6.9392652326
  H        11.8395006796        8.6587737059       11.8685387695
  H        11.9168366542       10.8626371246        9.5550669923
  C        14.5809408249       10.6078849310        5.6032006571
  H        20.0930491181       10.1419470813        8.0915204210
  H        10.8100339167        5.6515974119       10.0333244432
  H        15.3118936153       10.5312185809        4.7922018231
  H        13.5371096783       10.3606849595        5.2768040270
  H        14.6131551009       11.6297350706        5.8724566080
  H         9.4271806395        9.6395165677       10.4038773691
      57
 i =      584, time =      292.000, E =      -287.9661426486
  C        17.3674783581        9.6584620017        6.0705399528
  C        16.3419324734        9.4937309584        7.0447764979
  C        16.8046985651        9.4471729059        8.3716895010
  C        18.1519349556        9.5632673320        8.7573766904
  C        19.0809893233        9.8877581749        7.7458209717
  C        18.7053666976        9.9034977572        6.4038448252
  C        15.8625676967        9.2578367886        9.5006977658
  C        14.4343418641        9.3524046475        9.2122166608
  C        14.0179555987       10.0942966894        7.9483827310
  C        14.8798972531        9.6115341867        6.7448744617
  C        13.5084090606        8.8184348938       10.1167230840
  C        12.0212507517        8.8483247478        9.8938299152
  C        11.6764084181        9.9902233642        8.9461443379
  C        12.5134499868       10.0107011461        7.6681821743
  C        11.5477651620        7.4611507183        9.4641041857
  C        10.4231642651        7.3872835735        8.5627204187
  C         9.5793272400        8.4759149781        8.2168787036
  C        10.2048671692        9.9310207421        8.5532688114
  N         9.3184020668       10.4224336119        9.7204021024
  C         9.8007118940       11.6524215995       10.4477047816
  O        11.3687890100        9.1529508406       11.1435876223
  O        12.0414115146        6.4169617200       10.0226694309
  C         9.7830662348        6.0595729374        8.5359547924
  O         9.9402829548        5.2610655623        9.6019127107
  O         8.4886286635        8.5000678067        7.7217523700
  O        13.8297462741        8.3133108829       11.3310867720
  O        14.4704849913        8.3170438745        6.2408392290
  O        16.2532497467        8.9633327283       10.6703912690
  O        18.5994951029        9.5866825659       10.0463698365
  N         8.9147864332        5.6849912215        7.6023707900
  C         7.9082074891       10.6492682894        9.3457836235
  H        17.0429525167        9.6177561372        5.0134984762
  H        19.4454029809       10.0953850253        5.6239248828
  H         9.9306132471       10.6067554460        7.7902733533
  H        14.6226780111        7.6270343539        6.9592507072
  H        14.3371084149       11.1073069039        8.1465011873
  H        12.1043863872       10.8441353374        7.0428670377
  H        12.2734408239        9.1496861347        6.9644269844
  H        17.7102187643        9.2436947797       10.6111343474
  H        14.8336715642        8.4580586217       11.5055225923
  H         7.3376758149       11.0430568142       10.1932418034
  H         7.7953532522       11.1787411581        8.4357365995
  H         7.4415296378        9.6549976195        9.1456288846
  H        10.5607057939       11.3474627420       11.1410781450
  H        10.2793003728       12.2831911496        9.7048440930
  H         8.9538245708       12.1221916931       10.9314705844
  H         8.3395467250        4.9096325982        7.8381045807
  H         8.4856383714        6.3085036739        6.9615980425
  H        11.8259053911        8.6447511895       11.8767559765
  H        11.9009012223       10.8677989433        9.5530633806
  C        14.5812231921       10.6073865668        5.6064507169
  H        20.0955425963       10.1442299871        8.0815434909
  H        10.8099221003        5.6638219614       10.0324898580
  H        15.3204772514       10.5235618859        4.7868041599
  H        13.5258158842       10.3532699004        5.2715191336
  H        14.6136205555       11.6542260219        5.8665482013
  H         9.4207759953        9.6340976234       10.4107375789
      57
 i =      585, time =      292.500, E =      -287.9625078253
  C        17.3682734268        9.6550396321        6.0716995754
  C        16.3436225820        9.4926589876        7.0433533755
  C        16.8069981068        9.4469753172        8.3693343437
  C        18.1522310346        9.5627650095        8.7529417296
  C        19.0794061401        9.8867637927        7.7448947370
  C        18.7035693653        9.9044334259        6.4025090739
  C        15.8654707430        9.2597206266        9.4993575145
  C        14.4356834639        9.3525111764        9.2155709141
  C        14.0189437768       10.0899848788        7.9490951084
  C        14.8814574401        9.6131965635        6.7436172936
  C        13.5089401746        8.8179001016       10.1143441957
  C        12.0205890890        8.8492163667        9.8953572179
  C        11.6740277236        9.9918417271        8.9459802983
  C        12.5121280466       10.0100547894        7.6712523915
  C        11.5494066612        7.4619713351        9.4682852666
  C        10.4224699627        7.3818664699        8.5639052348
  C         9.5792911174        8.4788367768        8.2131349827
  C        10.2038878865        9.9319855755        8.5526414743
  N         9.3181425656       10.4247548969        9.7178653759
  C         9.8021729287       11.6518756261       10.4492535771
  O        11.3680425097        9.1558281366       11.1444192693
  O        12.0396325873        6.4169256190       10.0233238910
  C         9.7825620629        6.0585833068        8.5345410629
  O         9.9422882340        5.2614423325        9.6017166924
  O         8.4906757285        8.4988047184        7.7204375603
  O        13.8292265756        8.3127922877       11.3332185053
  O        14.4706641058        8.3179110384        6.2399414372
  O        16.2527020880        8.9627580836       10.6727625185
  O        18.5987602727        9.5896025839       10.0418609435
  N         8.9153674802        5.6847737723        7.5981170770
  C         7.9058852337       10.6530209857        9.3474673002
  H        17.0482700852        9.6114453984        5.0138534860
  H        19.4523489802       10.0996251125        5.6129172167
  H         9.9216554918       10.6138991278        7.7855387673
  H        14.6241083496        7.6308846450        6.9522611568
  H        14.3311112067       11.0972702624        8.1386573257
  H        12.1155968707       10.8411691317        7.0434517728
  H        12.2739868052        9.1536591667        6.9571239327
  H        17.7033857956        9.2479571590       10.6070388462
  H        14.8330538435        8.4600765456       11.5143379095
  H         7.3362648976       11.0275334139       10.2062665285
  H         7.7983822920       11.1822561074        8.4392417973
  H         7.4416889141        9.6599587426        9.1267590195
  H        10.5619374573       11.3316552560       11.1230252004
  H        10.2762666067       12.2742885879        9.7008662888
  H         8.9597013027       12.1300742382       10.9333550991
  H         8.3492486282        4.9041981224        7.8424547781
  H         8.4796464996        6.3060459396        6.9818854602
  H        11.8117743684        8.6319138913       11.8828264690
  H        11.8851899672       10.8737677471        9.5505632032
  C        14.5813611722       10.6066795810        5.6094615590
  H        20.0973368309       10.1460136029        8.0710618505
  H        10.8108038238        5.6746306347       10.0316258299
  H        15.3274118053       10.5152821124        4.7815581309
  H        13.5176623352       10.3469026756        5.2660111687
  H        14.6140291346       11.6795098804        5.8622533297
  H         9.4135556163        9.6302362045       10.4170717782
      57
 i =      586, time =      293.000, E =      -287.9595903940
  C        17.3687283490        9.6515692401        6.0726895757
  C        16.3457320646        9.4918594857        7.0419127341
  C        16.8089623959        9.4466879932        8.3674730056
  C        18.1528791212        9.5624654002        8.7485283922
  C        19.0779858343        9.8857942928        7.7439807382
  C        18.7018119207        9.9053060110        6.4012347646
  C        15.8682464763        9.2615996549        9.4977180062
  C        14.4367949038        9.3524831526        9.2190587972
  C        14.0199916413       10.0853823140        7.9498829678
  C        14.8829551425        9.6148686660        6.7422171658
  C        13.5098346267        8.8175182321       10.1119737481
  C        12.0201166554        8.8500508924        9.8969131788
  C        11.6715786886        9.9933273475        8.9457333628
  C        12.5107121791       10.0093440677        7.6740283066
  C        11.5509371548        7.4626906604        9.4724243346
  C        10.4217236608        7.3761828803        8.5650409297
  C         9.5800421619        8.4821384123        8.2097127327
  C        10.2027761489        9.9328013858        8.5523113456
  N         9.3179116681       10.4269435825        9.7155899121
  C         9.8036919775       11.6512896197       10.4506032428
  O        11.3672620004        9.1586469951       11.1454045803
  O        12.0377772309        6.4171030075       10.0239541747
  C         9.7822200777        6.0575560424        8.5333550619
  O         9.9441166037        5.2619338234        9.6013095565
  O         8.4922646665        8.4974915828        7.7188682277
  O        13.8287834779        8.3123401796       11.3353426476
  O        14.4707977707        8.3186450045        6.2391504904
  O        16.2521986600        8.9621707835       10.6752438893
  O        18.5976834927        9.5923332357       10.0373664950
  N         8.9161207429        5.6843992438        7.5941245937
  C         7.9032616943       10.6562397033        9.3493227152
  H        17.0545582109        9.6055125828        5.0154253351
  H        19.4581977808       10.1036732802        5.6029452818
  H         9.9129477323       10.6222348855        7.7779565197
  H        14.6254407251        7.6368619472        6.9432659854
  H        14.3253100907       11.0898533465        8.1307674469
  H        12.1282783677       10.8384443814        7.0451264444
  H        12.2755544207        9.1585039663        6.9526568212
  H        17.7005700194        9.2538294719       10.6005904970
  H        14.8305457271        8.4620630029       11.5213867989
  H         7.3354995113       11.0130902135       10.2187628887
  H         7.8016003996       11.1886115161        8.4406898973
  H         7.4426127377        9.6664436180        9.1081459974
  H        10.5644837563       11.3155635334       11.1071434144
  H        10.2729463806       12.2669946889        9.6965353090
  H         8.9654164373       12.1383576121       10.9355843760
  H         8.3576725050        4.8960226543        7.8472409810
  H         8.4726380704        6.3076407184        6.9992408502
  H        11.7967967100        8.6204098567       11.8864021590
  H        11.8696911241       10.8805545798        9.5475639040
  C        14.5813549386       10.6058877930        5.6122186670
  H        20.0983495210       10.1472880574        8.0600590266
  H        10.8126409054        5.6839951673       10.0307150580
  H        15.3322726375       10.5064440906        4.7769882097
  H        13.5131414340       10.3416991066        5.2604880560
  H        14.6143364312       11.7040134315        5.8590715371
  H         9.4054914775        9.6284000670       10.4224023679
      57
 i =      587, time =      293.500, E =      -287.9582514088
  C        17.3688540833        9.6480462712        6.0734958554
  C        16.3482450486        9.4913277101        7.0404609705
  C        16.8105813560        9.4463107560        8.3661000706
  C        18.1538823880        9.5623664157        8.7441530757
  C        19.0767495542        9.8848583620        7.7430376653
  C        18.7001483777        9.9061260976        6.3999785186
  C        15.8708970136        9.2634613142        9.4958221309
  C        14.4376969392        9.3523326108        9.2226519471
  C        14.0210811065       10.0804508573        7.9507452774
  C        14.8843876171        9.6165336342        6.7406929391
  C        13.5110887818        8.8172774228       10.1096561019
  C        12.0198342787        8.8508406630        9.8984993122
  C        11.6690509700        9.9946823597        8.9454072412
  C        12.5092343447       10.0085480897        7.6765143775
  C        11.5523183888        7.4633118519        9.4764942258
  C        10.4209303203        7.3702953410        8.5661126019
  C         9.5816144866        8.4857823993        8.2066425658
  C        10.2014971514        9.9335208605        8.5522066966
  N         9.3176815378       10.4289664309        9.7136092756
  C         9.8052412657       11.6506609708       10.4517236601
  O        11.3664470911        9.1614047277       11.1465602657
  O        12.0358541547        6.4174839104       10.0245779505
  C         9.7820556195        6.0564789111        8.5323951902
  O         9.9457691372        5.2625465351        9.6006922624
  O         8.4933812612        8.4961254300        7.7170314213
  O        13.8284092330        8.3119585290       11.3374509360
  O        14.4708807212        8.3192871366        6.2384196631
  O        16.2517409560        8.9615807885       10.6778127316
  O        18.5962632817        9.5948800235       10.0328759758
  N         8.9170778438        5.6837800208        7.5904500480
  C         7.9003443661       10.6589345679        9.3513336830
  H        17.0617061707        9.5999462683        5.0180742896
  H        19.4623742244       10.1073803234        5.5946073725
  H         9.9048068184       10.6311240737        7.7682610848
  H        14.6268121485        7.6443809975        6.9328705015
  H        14.3198858281       11.0855357700        8.1229938480
  H        12.1422256546       10.8362799658        7.0477445769
  H        12.2780576126        9.1641313538        6.9510938137
  H        17.7017577139        9.2612610404       10.5918922932
  H        14.8261422411        8.4640126029       11.5266240913
  H         7.3353750805       10.9997374548       10.2305781092
  H         7.8049290173       11.1979387055        8.4403004182
  H         7.4443022536        9.6743970068        9.0898750529
  H        10.5686858131       11.2991811547       11.0938263366
  H        10.2694679842       12.2614743357        9.6917916488
  H         8.9710591924       12.1469177168       10.9381872713
  H         8.3650218148        4.8854793257        7.8522576171
  H         8.4639625538        6.3140127794        7.0130093505
  H        11.7809016168        8.6104130008       11.8872489258
  H        11.8545398357       10.8880666419        9.5440568395
  C        14.5812102161       10.6051263105        5.6146837934
  H        20.0985523067       10.1480418375        8.0486423830
  H        10.8153733219        5.6917765987       10.0297330268
  H        15.3346802176       10.4971934701        4.7735589990
  H        13.5126134279       10.3377891591        5.2551545406
  H        14.6145105649       11.7261532296        5.8566338940
  H         9.3966495740        9.6289426940       10.4263168497
      57
 i =      588, time =      294.000, E =      -287.9587686412
  C        17.3686697948        9.6444992872        6.0741064215
  C        16.3511178725        9.4910627220        7.0390199948
  C        16.8118378558        9.4458483553        8.3652163376
  C        18.1552274027        9.5624654344        8.7398672486
  C        19.0757234769        9.8839714228        7.7420316006
  C        18.6986324535        9.9068935212        6.3987194035
  C        15.8734018665        9.2652741211        9.4937396251
  C        14.4384051119        9.3520754084        9.2262864763
  C        14.0221903847       10.0752191782        7.9516773168
  C        14.8857410993        9.6181591525        6.7390773628
  C        13.5126812876        8.8171665168       10.1074562192
  C        12.0197442304        8.8515921719        9.9001020975
  C        11.6664588826        9.9959013220        8.9450110631
  C        12.5077438841       10.0076583875        7.6787054737
  C        11.5535010562        7.4638345234        9.4804323281
  C        10.4201050624        7.3643211620        8.5670975447
  C         9.5840045169        8.4896981930        8.2039709039
  C        10.2000278365        9.9341928503        8.5522519960
  N         9.3174244553       10.4307859605        9.7119619272
  C         9.8067964513       11.6499937718       10.4525893734
  O        11.3655993128        9.1640797539       11.1478800653
  O        12.0338902746        6.4180531571       10.0252077357
  C         9.7820809120        6.0553479755        8.5316660515
  O         9.9472348220        5.2632793790        9.5998744293
  O         8.4940177573        8.4947154187        7.7149374282
  O        13.8280914122        8.3116532394       11.3395140705
  O        14.4709041192        8.3198855528        6.2376971772
  O        16.2513314180        8.9610041353       10.6804189506
  O        18.5945193697        9.5972301568       10.0284170000
  N         8.9182256078        5.6828618320        7.5871433432
  C         7.8971707526       10.6611160335        9.3534445291
  H        17.0694979448        9.5947783197        5.0215294332
  H        19.4644117108       10.1105993811        5.5884258603
  H         9.8976279023       10.6398043494        7.7573471050
  H        14.6283954871        7.6525890868        6.9219655609
  H        14.3149874396       11.0845546277        8.1155221186
  H        12.1570871388       10.8350364201        7.0510958518
  H        12.2813478575        9.1702999764        6.9523949661
  H        17.7068408161        9.2700967508       10.5812131936
  H        14.8200375427        8.4659169713       11.5300197816
  H         7.3358714788       10.9875993067       10.2414774673
  H         7.8082885213       11.2101000955        8.4385649497
  H         7.4466887132        9.6835910543        9.0721613742
  H        10.5746388827       11.2827363432       11.0833770967
  H        10.2659583644       12.2578685921        9.6866799068
  H         8.9766940250       12.1555296258       10.9411488964
  H         8.3715621628        4.8732591211        7.8571812574
  H         8.4534309173        6.3252372954        7.0230153406
  H        11.7642600332        8.6020619946       11.8853251812
  H        11.8399948828       10.8960967703        9.5400414142
  C        14.5809404765       10.6044967679        5.6168060234
  H        20.0979939308       10.1482778768        8.0370422414
  H        10.8189023281        5.6977811215       10.0286526943
  H        15.3343746645       10.4877549147        4.7716364502
  H        13.5162101175       10.3352793837        5.2502054303
  H        14.6145347424       11.7444620371        5.8546764677
  H         9.3871991799        9.6320378651       10.4285109201
      57
 i =      589, time =      294.500, E =      -287.9606992276
  C        17.3682025398        9.6409065008        6.0745278934
  C        16.3543417733        9.4910571132        7.0375931621
  C        16.8127432057        9.4453008087        8.3648010507
  C        18.1569102767        9.5627586717        8.7356537457
  C        19.0749112754        9.8831338010        7.7409142786
  C        18.6972782861        9.9076159157        6.3974300954
  C        15.8757791052        9.2670317474        9.4915189512
  C        14.4389494130        9.3517263586        9.2299489240
  C        14.0233210078       10.0696674025        7.9526916636
  C        14.8870240483        9.6197370011        6.7373802372
  C        13.5146057475        8.8171707399       10.1054050592
  C        12.0198450142        8.8523241720        9.9017305656
  C        11.6637810543        9.9970014608        8.9445504877
  C        12.5062708457       10.0066612859        7.6806418377
  C        11.5544565457        7.4642683091        9.4842358858
  C        10.4192536234        7.3582917488        8.5679897529
  C         9.5872154310        8.4938702397        8.2016909683
  C        10.1983281751        9.9348725687        8.5523742145
  N         9.3171080243       10.4324068383        9.7106470512
  C         9.8083761495       11.6492819956       10.4532036691
  O        11.3647031078        9.1666971748       11.1493628637
  O        12.0318843613        6.4188014229       10.0258656417
  C         9.7823019199        6.0541421064        8.5311569381
  O         9.9485275967        5.2641387620        9.5988577398
  O         8.4941949938        8.4932504644        7.7125739628
  O        13.8278043939        8.3114236493       11.3415314309
  O        14.4708576316        8.3205062043        6.2369125060
  O        16.2509635045        8.9604483349       10.6830470512
  O        18.5924585966        9.5994106893       10.0239483138
  N         8.9195302324        5.6816181678        7.5841625380
  C         7.8937379294       10.6628512964        9.3556132498
  H        17.0777934013        9.5899557454        5.0254721775
  H        19.4640458170       10.1132733904        5.5846540415
  H         9.8916653743       10.6476762019        7.7459419336
  H        14.6304235334        7.6606092557        6.9114180897
  H        14.3105997121       11.0867873298        8.1083773150
  H        12.1727167502       10.8350457640        7.0549926131
  H        12.2852828800        9.1767578987        6.9563974665
  H        17.7156445699        9.2802571277       10.5687753996
  H        14.8125098311        8.4678129782       11.5316671415
  H         7.3369509362       10.9766081104       10.2514265071
  H         7.8116685046       11.2249587614        8.4361658538
  H         7.4496828959        9.6938318012        9.0549139898
  H        10.5822841358       11.2663192838       11.0757065260
  H        10.2624560165       12.2561747322        9.6812404642
  H         8.9824826150       12.1640775916       10.9444780222
  H         8.3777229517        4.8600161129        7.8617209551
  H         8.4411706152        6.3408639305        7.0298572151
  H        11.7468953376        8.5952237520       11.8807844325
  H        11.8260836905       10.9045142818        9.5354438607
  C        14.5805618621       10.6040689803        5.6185791664
  H        20.0967955393       10.1480266669        8.0253347213
  H        10.8231671713        5.7019350311       10.0274241238
  H        15.3312567105       10.4782046614        4.7714091357
  H        13.5238597514       10.3341714430        5.2456985468
  H        14.6144080270       11.7580949016        5.8529808924
  H         9.3771923677        9.6377118884       10.4288722137
      57
 i =      590, time =      295.000, E =      -287.9632167276
  C        17.3674877840        9.6372773698        6.0747677584
  C        16.3578799007        9.4913056451        7.0361982432
  C        16.8133044324        9.4446731656        8.3648371413
  C        18.1589096907        9.5632408536        8.7315276181
  C        19.0743205000        9.8823518733        7.7396459917
  C        18.6960971303        9.9082904123        6.3961056902
  C        15.8780256741        9.2687110317        9.4892321510
  C        14.4393559477        9.3513037984        9.2335930610
  C        14.0244716719       10.0638441459        7.9537964126
  C        14.8882348276        9.6212455718        6.7356246065
  C        13.5168372611        8.8172754017       10.1035519250
  C        12.0201351435        8.8530500056        9.9033795522
  C        11.6610194878        9.9979923442        8.9440354244
  C        12.5048586915       10.0055595082        7.6823536988
  C        11.5551481743        7.4646194309        9.4878703870
  C        10.4183911052        7.3522898099        8.5687748248
  C         9.5912088927        8.4982501485        8.1998092214
  C        10.1963756252        9.9356019168        8.5525075902
  N         9.3167014799       10.4338317718        9.7096659019
  C         9.8100049445       11.6485238026       10.4535735384
  O        11.3637458492        9.1692666822       11.1509840692
  O        12.0298518249        6.4197141471       10.0265686593
  C         9.7827214395        6.0528477842        8.5308603041
  O         9.9496492923        5.2651229853        9.5976530960
  O         8.4939428993        8.4917312749        7.7099519007
  O        13.8275176893        8.3112703885       11.3434830326
  O        14.4707295572        8.3212125838        6.2359989095
  O        16.2506318096        8.9599251824       10.6856575784
  O        18.5901138059        9.6014343495       10.0194611838
  N         8.9209216947        5.6800669890        7.5814638677
  C         7.8900736904       10.6642046967        9.3577702921
  H        17.0863622659        9.5854645494        5.0294844996
  H        19.4611460550       10.1153565543        5.5834393679
  H         9.8871870071       10.6541466037        7.7347922001
  H        14.6331361214        7.6674529063        6.9022221351
  H        14.3066711716       11.0918217648        8.1016082105
  H        12.1888547172       10.8366194833        7.0592206372
  H        12.2896615492        9.1831120442        6.9628152052
  H        17.7278214932        9.2915415810       10.5549932096
  H        14.8040377355        8.4697390727       11.5316824680
  H         7.3385503509       10.9667965290       10.2603372176
  H         7.8150400436       11.2421655349        8.4339231470
  H         7.4531336455        9.7047727424        9.0381478659
  H        10.5913091825       11.2502555648       11.0706300060
  H        10.2589939495       12.2563509923        9.6756206675
  H         8.9885404126       12.1723644351       10.9481473646
  H         8.3838758872        4.8465411662        7.8655371608
  H         8.4277861084        6.3598209370        7.0344751681
  H        11.7290455838        8.5896963519       11.8739861282
  H        11.8129456919       10.9130963548        9.5302135058
  C        14.5800982747       10.6038990074        5.6199910030
  H        20.0951482772       10.1473339085        8.0137025136
  H        10.8280783496        5.7041336609       10.0260020478
  H        15.3253676072       10.4686824008        4.7729470033
  H        13.5352475817       10.3344332277        5.2416704126
  H        14.6141412682       11.7663449224        5.8514111794
  H         9.3667712222        9.6457973476       10.4274161980
      57
 i =      591, time =      295.500, E =      -287.9654242240
  C        17.3665728010        9.6336457911        6.0748369710
  C        16.3616670075        9.4917996568        7.0348639370
  C        16.8135338067        9.4439761410        8.3653008595
  C        18.1611831814        9.5639016214        8.7275251238
  C        19.0739568405        9.8816352492        7.7381974664
  C        18.6950908013        9.9089061018        6.3947617997
  C        15.8801248470        9.2702779660        9.4869698829
  C        14.4396513488        9.3508301776        9.2371483635
  C        14.0256386532       10.0578572693        7.9549940631
  C        14.8893658252        9.6226546125        6.7338447269
  C        13.5193296712        8.8174637936       10.1019555477
  C        12.0206089255        8.8537789507        9.9050325982
  C        11.6581958962        9.9988795636        8.9434796345
  C        12.5035586550       10.0043745929        7.6838680305
  C        11.5555389171        7.4648935677        9.4912809531
  C        10.4175400239        7.3464362272        8.5694355125
  C         9.5958972460        8.5027594417        8.1983317257
  C        10.1941683026        9.9364078292        8.5525962097
  N         9.3161774684       10.4350692803        9.7090117946
  C         9.8117119492       11.6477215010       10.4537127620
  O        11.3627181224        9.1717893780       11.1526959605
  O        12.0278209994        6.4207697779       10.0273289850
  C         9.7833335232        6.0514598671        8.5307663536
  O         9.9505966946        5.2662207854        9.5962816814
  O         8.4933086706        8.4901683143        7.7071055634
  O        13.8271961370        8.3111933025       11.3453355524
  O        14.4705106198        8.3220562506        6.2349032270
  O        16.2503312210        8.9594498372       10.6881940207
  O        18.5875499429        9.6033086490       10.0149684634
  N         8.9223089475        5.6782645775        7.5790042316
  C         7.8862348385       10.6652452884        9.3598299635
  H        17.0949040978        9.5813134527        5.0330821906
  H        19.4557728027       10.1168342248        5.5847563164
  H         9.8844163082       10.6587031620        7.7246031412
  H        14.6367370480        7.6722029738        6.8953044198
  H        14.3031142572       11.0989484376        8.0952777745
  H        12.2051613556       10.8399811727        7.0635619040
  H        12.2942259225        9.1888516602        6.9711981299
  H        17.7427233306        9.3036030437       10.5405125795
  H        14.7952930050        8.4717387685       11.5302394053
  H         7.3405707674       10.9582475746       10.2681142520
  H         7.8183530965       11.2611813149        8.4327044547
  H         7.4568307800        9.7159357386        9.0219412628
  H        10.6011780506       11.2350464991       11.0678385682
  H        10.2555957244       12.2582771802        9.6700608933
  H         8.9949345644       12.1801399600       10.9520962730
  H         8.3903042495        4.8336659932        7.8682943703
  H         8.4142082620        6.3805934939        7.0379867458
  H        11.7111246313        8.5851607891       11.8655280116
  H        11.8007888487       10.9215538062        9.5243359870
  C        14.5795832537       10.6040249829        5.6210368269
  H        20.0933093869       10.1462671214        8.0024041095
  H        10.8335111291        5.7042955000       10.0243487727
  H        15.3169466958       10.4593670974        4.7761582938
  H        13.5497406906       10.3359630299        5.2381100781
  H        14.6137585543       11.7687693626        5.8498963539
  H         9.3561523488        9.6558908103       10.4243311077
      57
 i =      592, time =      296.000, E =      -287.9667201719
  C        17.3655081257        9.6300338442        6.0747496832
  C        16.3656440895        9.4925286420        7.0336149896
  C        16.8134548009        9.4432199643        8.3661611292
  C        18.1636872942        9.5647297561        8.7236637965
  C        19.0738187820        9.8809890928        7.7365392213
  C        18.6942401266        9.9094510745        6.3934211666
  C        15.8820685652        9.2717056532        9.4848155575
  C        14.4398665083        9.3503272512        9.2405578173
  C        14.0268247646       10.0518088583        7.9562902377
  C        14.8904153930        9.6239414664        6.7320681982
  C        13.5220372990        8.8177183125       10.1006639210
  C        12.0212585849        8.8545228355        9.9066780379
  C        11.6553244139        9.9996735634        8.9428949609
  C        12.5024131047       10.0031371975        7.6852224190
  C        11.5555999440        7.4650995657        9.4944300986
  C        10.4167210560        7.3408288024        8.5699591650
  C         9.6011835884        8.5073329492        8.1972461252
  C        10.1917075007        9.9373080047        8.5525974455
  N         9.3155097629       10.4361477087        9.7086594393
  C         9.8135400018       11.6468753193       10.4536421572
  O        11.3616060698        9.1742823766       11.1544457856
  O        12.0258129142        6.4219486376       10.0281601013
  C         9.7841278254        6.0499696209        8.5308580675
  O         9.9513721879        5.2674205554        9.5947639013
  O         8.4923530196        8.4885671807        7.7040666936
  O        13.8268000694        8.3111899544       11.3470629819
  O        14.4701958457        8.3230722242        6.2335882250
  O        16.2500541959        8.9590347026       10.6906108984
  O        18.5848442042        9.6050562298       10.0104584394
  N         8.9236093648        5.6762774003        7.5767287291
  C         7.8822704307       10.6660549018        9.3617192150
  H        17.1031493800        9.5774905016        5.0358019341
  H        19.4481557683       10.1177464737        5.5883857462
  H         9.8834747355       10.6610017421        7.7159019281
  H        14.6413734469        7.6742615420        6.8912533870
  H        14.2997947487       11.1073008443        8.0894102939
  H        12.2213879892       10.8452384312        7.0678604727
  H        12.2987156678        9.1934421648        6.9810114577
  H        17.7594614410        9.3160449936       10.5260954039
  H        14.7870121463        8.4738749558       11.5275590421
  H         7.3428944122       10.9509909953       10.2747467356
  H         7.8215641688       11.2814860890        8.4333110575
  H         7.4605533296        9.7268516575        9.0062760530
  H        10.6112926543       11.2211676159       11.0669034244
  H        10.2522494661       12.2617639117        9.6648193600
  H         9.0017305479       12.1871955118       10.9562716608
  H         8.3972302911        4.8220625467        7.8697272555
  H         8.4013778200        6.4016635645        7.0415072045
  H        11.6935240500        8.5811393989       11.8561468986
  H        11.7897563894       10.9296345494        9.5177945088
  C        14.5790554924       10.6044656128        5.6217358775
  H        20.0915644091       10.1449045663        7.9916489926
  H        10.8393596951        5.7023977665       10.0224256567
  H        15.3063769797       10.4503759853        4.7808014138
  H        13.5664975171       10.3385872058        5.2349140012
  H        14.6132940676       11.7652819736        5.8484083834
  H         9.3455175762        9.6674347014       10.4199681485
      57
 i =      593, time =      296.500, E =      -287.9667810766
  C        17.3643534680        9.6264852329        6.0745192667
  C        16.3697237184        9.4934750784        7.0324836799
  C        16.8130997221        9.4424208057        8.3673753282
  C        18.1663568807        9.5657066829        8.7199801627
  C        19.0739019229        9.8804209092        7.7346577661
  C        18.6935152107        9.9099071999        6.3921255965
  C        15.8838377873        9.2729613796        9.4828611493
  C        14.4400331795        9.3498195301        9.2437471764
  C        14.0280260379       10.0458420165        7.9576805489
  C        14.8913771677        9.6250787842        6.7303317929
  C        13.5248924960        8.8180191983       10.0997266667
  C        12.0220691062        8.8552887615        9.9082940035
  C        11.6524383242       10.0003802417        8.9422957441
  C        12.5014650724       10.0018972443        7.6864467396
  C        11.5553098303        7.4652459058        9.4972673788
  C        10.4159598381        7.3355932133        8.5703331072
  C         9.6069208317        8.5118771550        8.1965351622
  C        10.1890196372        9.9383027720        8.5524830133
  N         9.3146799974       10.4371025484        9.7085714128
  C         9.8155218641       11.6459925010       10.4533852449
  O        11.3604035681        9.1767524512       11.1561642770
  O        12.0238594454        6.4232233455       10.0290690395
  C         9.7850832320        6.0483794736        8.5311124575
  O         9.9519756950        5.2686996792        9.5931315240
  O         8.4911530960        8.4869433677        7.7008901656
  O        13.8262934373        8.3112566995       11.3486312348
  O        14.4697896747        8.3242612712        6.2320526501
  O        16.2497946429        8.9586926020       10.6928527211
  O        18.5821112536        9.6066957867       10.0059355949
  N         8.9247486027        5.6741879101        7.5746040617
  C         7.8782559707       10.6667119439        9.3633645924
  H        17.1108000504        9.5740038836        5.0372267543
  H        19.4387446874       10.1181757706        5.5939006293
  H         9.8843978340       10.6608435348        7.7091088553
  H        14.6470548178        7.6734585259        6.8902323846
  H        14.2965940316       11.1158993465        8.0840620253
  H        12.2372295006       10.8523171447        7.0719998683
  H        12.3028426856        9.1963199115        6.9915924549
  H        17.7767286452        9.3283032078       10.5127560795
  H        14.7799978889        8.4762005552       11.5239054737
  H         7.3453706528       10.9450766620       10.2802345271
  H         7.8246034892       11.3024372104        8.4364084849
  H         7.4640544217        9.7369989917        8.9911991795
  H        10.6209807933       11.2091586888       11.0673593291
  H        10.2489497870       12.2665482543        9.6601977607
  H         9.0089226988       12.1933035105       10.9605948164
  H         8.4047299643        4.8123023449        7.8696395428
  H         8.3902129993        6.4215285296        7.0459498313
  H        11.6767471715        8.5770846951       11.8467260434
  H        11.7800347038       10.9370663741        9.5106379515
  C        14.5785625563       10.6052178715        5.6221223986
  H        20.0902138621       10.1433385721        7.9816914890
  H        10.8454876321        5.6984849002       10.0202111765
  H        15.2942566907       10.4418447881        4.7864599041
  H        13.5843514316       10.3420469309        5.2319196560
  H        14.6127953135       11.7561496144        5.8469741641
  H         9.3351066301        9.6796411232       10.4148607706
      57
 i =      594, time =      297.000, E =      -287.9656766699
  C        17.3631493983        9.6229844079        6.0741503919
  C        16.3738824439        9.4946344820        7.0314824350
  C        16.8125019893        9.4415827932        8.3689153533
  C        18.1691659728        9.5668276936        8.7164473740
  C        19.0742014381        9.8799276998        7.7325159005
  C        18.6928604761        9.9102615116        6.3909051646
  C        15.8854432852        9.2740369240        9.4811585715
  C        14.4401868235        9.3493219168        9.2466999083
  C        14.0292568027       10.0399976711        7.9591800369
  C        14.8922619011        9.6260615537        6.7286414399
  C        13.5278703175        8.8183515761       10.0991706579
  C        12.0230355176        8.8560955920        9.9098849490
  C        11.6495249507       10.0010162387        8.9416849334
  C        12.5007340014       10.0006924070        7.6875869439
  C        11.5546507240        7.4653442626        9.4997963770
  C        10.4152686159        7.3307605922        8.5705531319
  C         9.6130426349        8.5163739639        8.1961609804
  C        10.1860969915        9.9393972963        8.5522374557
  N         9.3136612282       10.4379956101        9.7086968118
  C         9.8177176649       11.6450686529       10.4529611806
  O        11.3590883755        9.1792474496       11.1578108299
  O        12.0219587674        6.4245867026       10.0300755105
  C         9.7861901466        6.0466682150        8.5315049754
  O         9.9524184598        5.2700532102        9.5913916942
  O         8.4897732363        8.4852858805        7.6975818771
  O        13.8256387824        8.3113906222       11.3500359983
  O        14.4692986686        8.3256131392        6.2303003833
  O        16.2495429838        8.9584285237       10.6949071768
  O        18.5794386951        9.6082810185       10.0013195769
  N         8.9256932935        5.6720415065        7.5725743248
  C         7.8742007992       10.6673009958        9.3647338326
  H        17.1177220637        9.5708041607        5.0370775148
  H        19.4279942158       10.1182572917        5.6007926321
  H         9.8871471736       10.6581861030        7.7043671629
  H        14.6537543213        7.6700886062        6.8919045349
  H        14.2933594736       11.1239430956        8.0792054907
  H        12.2526819241       10.8610993214        7.0760028129
  H        12.3064054068        9.1970239901        7.0024361702
  H        17.7932149972        9.3399397328       10.5014184363
  H        14.7748617550        8.4787962426       11.5194837060
  H         7.3478774897       10.9404304039       10.2847115303
  H         7.8274450282       11.3237681051        8.4425360398
  H         7.4671620517        9.7460806366        8.9764929142
  H        10.6297837382       11.1992996231       11.0687554307
  H        10.2456336901       12.2724130344        9.6564083062
  H         9.0165878356       12.1983693784       10.9650623384
  H         8.4128932069        4.8046011424        7.8679189711
  H         8.3812650185        6.4392679102        7.0520516807
  H        11.6609838587        8.5723606695       11.8379858988
  H        11.7716236356       10.9437437018        9.5028308713
  C        14.5781470963       10.6062706508        5.6222541176
  H        20.0895096933       10.1416336800        7.9725925861
  H        10.8518675793        5.6925955648       10.0176559277
  H        15.2811128000       10.4337289639        4.7926817485
  H        13.6022570479       10.3460817649        5.2288472810
  H        14.6123121966       11.7418302458        5.8456439000
  H         9.3249750003        9.6918025435       10.4095833064
      57
 i =      595, time =      297.500, E =      -287.9637994125
  C        17.3619441700        9.6195483557        6.0736407264
  C        16.3780574182        9.4959934700        7.0306339174
  C        16.8117011126        9.4407179719        8.3707410846
  C        18.1720613933        9.5680784720        8.7130730899
  C        19.0747141946        9.8795119048        7.7300994588
  C        18.6922170405        9.9104939460        6.3898105358
  C        15.8868777506        9.2749150019        9.4797695032
  C        14.4403614193        9.3488521345        9.2493735982
  C        14.0305179339       10.0343643450        7.9607879438
  C        14.8930714212        9.6268760193        6.7270170862
  C        13.5309176286        8.8186987179       10.0990272737
  C        12.0241436225        8.8569541100        9.9114398548
  C        11.6465999859       10.0015890288        8.9410691662
  C        12.5002417714        9.9995749043        7.6886683706
  C        11.5536120772        7.4654049392        9.5019977312
  C        10.4146659388        7.3264055970        8.5706135013
  C         9.6194248586        8.5207630314        8.1960883670
  C        10.1829638135        9.9405776683        8.5518598278
  N         9.3124379076       10.4388849950        9.7089799275
  C         9.8201617117       11.6441104288       10.4523882253
  O        11.3576546790        9.1817868485       11.1593355656
  O        12.0201260017        6.4260205531       10.0311893560
  C         9.7874271993        6.0448325585        8.5320060052
  O         9.9527064737        5.2714615534        9.5895669886
  O         8.4882903082        8.4835992632        7.6941778874
  O        13.8248145085        8.3115895105       11.3512619015
  O        14.4687405849        8.3270822320        6.2283732736
  O        16.2492936647        8.9582496517       10.6967463387
  O        18.5769495183        9.6098552273        9.9965658244
  N         8.9264213446        5.6698975652        7.5706171976
  C         7.8701491973       10.6678902525        9.3657911508
  H        17.1237508203        9.5678798375        5.0351975803
  H        19.4165695401       10.1181590188        5.6083685066
  H         9.8916111087       10.6531171465        7.7017385370
  H        14.6612814195        7.6648306388        6.8955651732
  H        14.2900002762       11.1306501203        8.0748762680
  H        12.2676229815       10.8712678114        7.0799158453
  H        12.3091943080        9.1951586605        7.0129831487
  H        17.8072828872        9.3503674272       10.4931960454
  H        14.7721324434        8.4816976306       11.5145028867
  H         7.3502649895       10.9370186124       10.2882825089
  H         7.8300274561       11.3450760573        8.4520407557
  H         7.4697020769        9.7537879200        8.9620849633
  H        10.6372406425       11.1919157529       11.0706854451
  H        10.2422748399       12.2790928888        9.6536818801
  H         9.0247033067       12.2022668196       10.9696388552
  H         8.4216380030        4.7990822914        7.8645232838
  H         8.3750008557        6.4540499549        7.0602656871
  H        11.6465077812        8.5664362912       11.8306214170
  H        11.7646001396       10.9495374592        9.4944358320
  C        14.5778564040       10.6075856502        5.6221948102
  H        20.0896693502       10.1398583873        7.9644796428
  H        10.8584230675        5.6848390924       10.0147363223
  H        15.2676686406       10.4260290903        4.7988681762
  H        13.6189132946       10.3503660920        5.2253991530
  H        14.6119107859       11.7231665465        5.8445335842
  H         9.3152620908        9.7030387798       10.4048266289
      57
 i =      596, time =      298.000, E =      -287.9618947220
  C        17.3607647201        9.6161452629        6.0729698138
  C        16.3822433276        9.4975580570        7.0299482803
  C        16.8107267439        9.4398265888        8.3728382425
  C        18.1750291846        9.5694620805        8.7098196044
  C        19.0754488572        9.8791708658        7.7273656241
  C        18.6915102779        9.9105853508        6.3888830515
  C        15.8881518581        9.2755931052        9.4787270668
  C        14.4405928549        9.3484189649        9.2517672053
  C        14.0318252097       10.0289412761        7.9625231980
  C        14.8938184651        9.6275210173        6.7254536477
  C        13.5340232402        8.8190500673       10.0993224645
  C        12.0253934398        8.8578861289        9.9129687682
  C        11.6436395475       10.0021109305        8.9404445584
  C        12.4999971854        9.9985780855        7.6897192273
  C        11.5521724666        7.4654388915        9.5038860367
  C        10.4141609237        7.3225371657        8.5705096721
  C         9.6260307869        8.5250458027        8.1962796794
  C        10.1796066341        9.9418372683        8.5513568451
  N         9.3109807344       10.4398409675        9.7093684573
  C         9.8229135027       11.6431138576       10.4516728680
  O        11.3560836892        9.1844146654       11.1607228242
  O        12.0183494663        6.4275283726       10.0324345677
  C         9.7887895551        6.0428464261        8.5325900380
  O         9.9528490900        5.2729223912        9.5876549047
  O         8.4867598911        8.4818634900        7.6906668087
  O        13.8238028461        8.3118563251       11.3523146638
  O        14.4681307780        8.3286284565        6.2263008115
  O        16.2490396489        8.9581590644       10.6983736282
  O        18.5747271547        9.6114802992        9.9915658387
  N         8.9269410535        5.6677805495        7.5686951389
  C         7.8660845249       10.6685431848        9.3665259760
  H        17.1288486598        9.5651856082        5.0315560806
  H        19.4050682884       10.1180769677        5.6159399837
  H         9.8976840118       10.6457730984        7.7011078040
  H        14.6694726688        7.6585211861        6.9003308077
  H        14.2864161427       11.1354633010        8.0710638477
  H        12.2821596594       10.8825380584        7.0838872406
  H        12.3110825722        9.1904445563        7.0229172375
  H        17.8175571513        9.3591882773       10.4890090562
  H        14.7720837753        8.4849442684       11.5090556465
  H         7.3524164097       10.9347457405       10.2911141190
  H         7.8323197911       11.3663260143        8.4652465696
  H         7.4715780138        9.7600272865        8.9477237285
  H        10.6431025973       11.1871536953       11.0728345174
  H        10.2388126692       12.2864266779        9.6521751620
  H         9.0333279953       12.2049487764       10.9743639711
  H         8.4309105062        4.7956179040        7.8594241052
  H         8.3716234998        6.4655044797        7.0709469094
  H        11.6332837033        8.5588548344       11.8250178402
  H        11.7589319527       10.9544479906        9.4854300983
  C        14.5777286534       10.6091183294        5.6220100198
  H        20.0908469669       10.1380405159        7.9573380770
  H        10.8651796941        5.6752473013       10.0113937954
  H        15.2545047071       10.4186089849        4.8044474458
  H        13.6332614369       10.3546276782        5.2212167737
  H        14.6116650281       11.7010600637        5.8438051237
  H         9.3059581756        9.7126385510       10.4012189512
      57
 i =      597, time =      298.500, E =      -287.9607704810
  C        17.3596636002        9.6128319735        6.0721226870
  C        16.3863248829        9.4992951986        7.0294538415
  C        16.8096331520        9.4389322870        8.3751403624
  C        18.1779773574        9.5709462985        8.7067378966
  C        19.0764022199        9.8789124024        7.7243464030
  C        18.6906818478        9.9105120050        6.3881909665
  C        15.8892395663        9.2760519833        9.4780840160
  C        14.4409102425        9.3480399953        9.2538193049
  C        14.0331575984       10.0238597240        7.9643573681
  C        14.8944950786        9.6279779231        6.7239850933
  C        13.5370952949        8.8193876003       10.1000740529
  C        12.0267518402        8.8588885827        9.9144410851
  C        11.6406986782       10.0025767960        8.9398217031
  C        12.5000112724        9.9977524960        7.6907259699
  C        11.5503492912        7.4654552023        9.5054268055
  C        10.4137753563        7.3192639262        8.5702400640
  C         9.6326525866        8.5291109045        8.1966928693
  C        10.1761039497        9.9431281666        8.5507607001
  N         9.3092999027       10.4409019358        9.7098067990
  C         9.8259524065       11.6421032824       10.4508357020
  O        11.3544051026        9.1870905197       11.1619372873
  O        12.0166629417        6.4290754923       10.0338021474
  C         9.7902368047        6.0407385271        8.5332151381
  O         9.9528509779        5.2743929610        9.5857022175
  O         8.4852752762        8.4801041819        7.6871287040
  O        13.8226292582        8.3121905053       11.3531753661
  O        14.4675031225        8.3301668010        6.2241706866
  O        16.2487827610        8.9581616347       10.6997543347
  O        18.5728899822        9.6131664967        9.9863568546
  N         8.9272639004        5.6657666116        7.5668314701
  C         7.8620912391       10.6692917880        9.3669155924
  H        17.1328789224        9.5627557617        5.0263581580
  H        19.3944314255       10.1182255760        5.6225722392
  H         9.9050600738       10.6365858471        7.7022468626
  H        14.6779166724        7.6522262462        6.9051302585
  H        14.2826376093       11.1378325830        8.0678742431
  H        12.2960246029       10.8942604495        7.0879873698
  H        12.3119424240        9.1828935264        7.0317954629
  H        17.8227563243        9.3659093576       10.4896253347
  H        14.7747496304        8.4884469761       11.5033200156
  H         7.3541622295       10.9335679918       10.2932953408
  H         7.8342249102       11.3869967291        8.4820088387
  H         7.4726893382        9.7646557385        8.9335730026
  H        10.6470732687       11.1852230200       11.0749045322
  H        10.2352944951       12.2940870672        9.6520470589
  H         9.0422683065       12.2063134449       10.9791661208
  H         8.4403293771        4.7940167798        7.8527712088
  H         8.3712789934        6.4731705513        7.0839996591
  H        11.6215074033        8.5495855912       11.8214394612
  H        11.7547346771       10.9583908610        9.4760549726
  C        14.5777947574       10.6107551564        5.6217623310
  H        20.0930934244       10.1362359738        7.9513170248
  H        10.8719948492        5.6641177435       10.0076592971
  H        15.2425438543       10.4115107367        4.8086882428
  H        13.6439852637       10.3585117338        5.2160829766
  H        14.6116712398       11.6773133007        5.8437127553
  H         9.2972890746        9.7197347073       10.3994051727
      57
 i =      598, time =      299.000, E =      -287.9609034772
  C        17.3586612561        9.6095905760        6.0710608507
  C        16.3902784674        9.5012064114        7.0291624523
  C        16.8084524683        9.4380393941        8.3776281054
  C        18.1808785754        9.5725292967        8.7038107491
  C        19.0775931502        9.8787379456        7.7210202657
  C        18.6896636398        9.9102530569        6.3877765194
  C        15.8901404355        9.2762896303        9.4778593569
  C        14.4413457189        9.3477200644        9.2555255643
  C        14.0345196956       10.0191207269        7.9662971089
  C        14.8951087252        9.6282425565        6.7226090538
  C        13.5401110076        8.8197032977       10.1013020379
  C        12.0282115900        8.8599774694        9.9158589192
  C        11.6377696206       10.0029893418        8.9391960650
  C        12.5002840696        9.9971115740        7.6916838844
  C        11.5481322715        7.4654627609        9.5066295891
  C        10.4135183550        7.3166044756        8.5698008285
  C         9.6392286657        8.5329408926        8.1972908043
  C        10.1724662488        9.9444214446        8.5501055913
  N         9.3073766078       10.4421120283        9.7102611684
  C         9.8293064580       11.6410835007       10.4498784297
  O        11.3526225069        9.1898128574       11.1629928381
  O        12.0150602897        6.4306617184       10.0353084748
  C         9.7917593358        6.0384980561        8.5338504053
  O         9.9527192334        5.2758602624        9.5837142546
  O         8.4838929100        8.4783083975        7.6835647234
  O        13.8213150429        8.3126002738       11.3538519295
  O        14.4668784673        8.3316497218        6.2220220575
  O        16.2485215627        8.9582590804       10.7008953829
  O        18.5714637125        9.6149361948        9.9808982859
  N         8.9274288561        5.6638819445        7.5650168906
  C         7.8581593343       10.6701663696        9.3669621460
  H        17.1358524793        9.5605726261        5.0198648929
  H        19.3853128562       10.1188113465        5.6275308987
  H         9.9135194514       10.6259414327        7.7047711362
  H        14.6863825919        7.6468052516        6.9090648025
  H        14.2786546979       11.1374685102        8.0653405740
  H        12.3092658544       10.9059929075        7.0923754347
  H        12.3117495172        9.1726306131        7.0395535996
  H        17.8225174717        9.3704700047       10.4952158268
  H        14.7799038201        8.4921398647       11.4973044957
  H         7.3553911174       10.9333749222       10.2949688830
  H         7.8356941058       11.4071038768        8.5023287554
  H         7.4730293677        9.7677959088        8.9195345830
  H        10.6491072527       11.1861462787       11.0767212251
  H        10.2317133204       12.3019370680        9.6533699853
  H         9.0514902698       12.2063414368       10.9840880801
  H         8.4496412367        4.7938620507        7.8446517513
  H         8.3738842543        6.4770504943        7.0993930194
  H        11.6109702758        8.5387084555       11.8197311385
  H        11.7519905872       10.9614371199        9.4663853305
  C        14.5780641617       10.6123824659        5.6214918495
  H        20.0963989535       10.1344406532        7.9463793827
  H        10.8788798969        5.6515640535       10.0034967875
  H        15.2323525563       10.4046148831        4.8110423184
  H        13.6503608547       10.3618283681        5.2097877084
  H        14.6120340544       11.6535794076        5.8445666196
  H         9.2892709106        9.7238812090       10.3997657685
      57
 i =      599, time =      299.500, E =      -287.9621003381
  C        17.3577790449        9.6064259679        6.0697460151
  C        16.3940530293        9.5032814015        7.0290872614
  C        16.8072228268        9.4371585804        8.3802675389
  C        18.1836858470        9.5741992280        8.7010451983
  C        19.0790393685        9.8786516102        7.7173932793
  C        18.6884070461        9.9097914471        6.3876724142
  C        15.8908445993        9.2763034022        9.4780653498
  C        14.4419260833        9.3474628868        9.2568728126
  C        14.0359039131       10.0147490310        7.9683334889
  C        14.8956612232        9.6283076366        6.7213313789
  C        13.5430281983        8.8199894283       10.1030164365
  C        12.0297545799        8.8611602757        9.9172136348
  C        11.6348671383       10.0033446949        8.9385662882
  C        12.5008104343        9.9966561014        7.6925691173
  C        11.5455279525        7.4654695050        9.5074952841
  C        10.4133998181        7.3145945281        8.5691914276
  C         9.6456560223        8.5364910203        8.1980340277
  C        10.1687328636        9.9456712534        8.5494424379
  N         9.3052059610       10.4434867387        9.7107137789
  C         9.8329705286       11.6400681388       10.4488055512
  O        11.3507578074        9.1925440146       11.1639116120
  O        12.0135455920        6.4322766528       10.0369588396
  C         9.7933376952        6.0361340885        8.5344600699
  O         9.9524612671        5.2772985905        9.5817097505
  O         8.4826755561        8.4764753391        7.6800008973
  O        13.8199049368        8.3130940757       11.3543492899
  O        14.4662804344        8.3330281031        6.2199005273
  O        16.2482587091        8.9584519119       10.7018002297
  O        18.5704356660        9.6167847493        9.9752244218
  N         8.9274872235        5.6621613117        7.5632633981
  C         7.8543011168       10.6711763496        9.3666739382
  H        17.1377811269        9.5586406417        5.0124773179
  H        19.3783138301       10.1200066629        5.6301675593
  H         9.9227510193       10.6143959202        7.7081501624
  H        14.6946105315        7.6430047199        6.9113559775
  H        14.2745191995       11.1342225694        8.0635255509
  H        12.3218244587       10.9172096891        7.0971641982
  H        12.3105359270        9.1600502121        7.0462252427
  H        17.8172502617        9.3730286397       10.5053392012
  H        14.7870829501        8.4958913006       11.4910192585
  H         7.3559953800       10.9340453923       10.2962460992
  H         7.8366656491       11.4266008087        8.5259517194
  H         7.4726326422        9.7696586631        8.9056625102
  H        10.6492558568       11.1898762436       11.0781749593
  H        10.2281093343       12.3098227834        9.6561591499
  H         9.0608714962       12.2050269941       10.9891494310
  H         8.4584693834        4.7946197369        7.8352384637
  H         8.3792038910        6.4773046210        7.1168467020
  H        11.6014584715        8.5266302157       11.8195018835
  H        11.7507018302       10.9636733582        9.4565864703
  C        14.5785229666       10.6138440943        5.6212120884
  H        20.1006545631       10.1326439472        7.9425010147
  H        10.8858021699        5.6377982805        9.9989029782
  H        15.2244483767       10.3978745957        4.8110652644
  H        13.6519841582       10.3644676910        5.2023083486
  H        14.6128680935       11.6319257816        5.8467374249
  H         9.2819801542        9.7248761511       10.4024277459
      57
 i =      600, time =      300.000, E =      -287.9628289210
  C        17.3570362153        9.6033628441        6.0681486130
  C        16.3975763160        9.5054954931        7.0292377814
  C        16.8059884466        9.4363061844        8.3830083265
  C        18.1863363532        9.5759333758        8.6984662584
  C        19.0807514090        9.8786578537        7.7135042150
  C        18.6868945671        9.9091202948        6.3878871712
  C        15.8913377935        9.2760946044        9.4786990399
  C        14.4426695972        9.3472693722        9.2578475971
  C        14.0372908638       10.0107834787        7.9704411146
  C        14.8961503929        9.6281667958        6.7201637877
  C        13.5457893376        8.8202397504       10.1052070454
  C        12.0313505934        8.8624344629        9.9184877989
  C        11.6320266248       10.0036342712        8.9379344319
  C        12.5015758461        9.9963700923        7.6933443910
  C        11.5425662741        7.4654825869        9.5080238705
  C        10.4134272565        7.3132719411        8.5684165853
  C         9.6517965061        8.5396972638        8.1988792691
  C        10.1649713537        9.9468175755        8.5488374340
  N         9.3028006272       10.4450082166        9.7111649633
  C         9.8369012256       11.6390790033       10.4476265505
  O        11.3488495761        9.1952160565       11.1647220422
  O        12.0121309052        6.4339007417       10.0387450228
  C         9.7949436708        6.0336765508        8.5350044344
  O         9.9520868908        5.2786713810        9.5797212729
  O         8.4816882040        8.4746167994        7.6764842499
  O        13.8184638609        8.3136780893       11.3546726307
  O        14.4657334246        8.3342565615        6.2178542784
  O        16.2480007038        8.9587376157       10.7024738806
  O        18.5697557944        9.6186804153        9.9694423631
  N         8.9275034696        5.6606405342        7.5616022883
  C         7.8505484171       10.6723094160        9.3660727014
  H        17.1386923547        9.5569780006        5.0047125817
  H        19.3738533420       10.1219113228        5.6300599693
  H         9.9323489198       10.6026735203        7.7117051189
  H        14.7023372696        7.6413819706        6.9114188592
  H        14.2703433532       11.1281444385        8.0625030735
  H        12.3335499644       10.9273483239        7.1023983242
  H        12.3084041831        9.1458291865        7.0519384226
  H        17.8080856195        9.3739473120       10.5189274090
  H        14.7956195803        8.4995172469       11.4844961293
  H         7.3558874161       10.9354272904       10.2972110652
  H         7.8370777234       11.4454083232        8.5523101274
  H         7.4715814883        9.7705506296        8.8921455061
  H        10.6477061037       11.1962390294       11.0792295928
  H        10.2245677663       12.3175788917        9.6603423078
  H         9.0702055085       12.2024031819       10.9943436709
  H         8.4663518464        4.7956571390        7.8247986648
  H         8.3867908585        6.4743368161        7.1358047035
  H        11.5927670334        8.5140362565       11.8201792712
  H        11.7508588243       10.9652132536        9.4469070366
  C        14.5791307151       10.6149578362        5.6209053937
  H        20.1056456226       10.1308314882        7.9396494020
  H        10.8926831820        5.6231465309        9.9939138605
  H        15.2191994091       10.3913314184        4.8085244581
  H        13.6489194858       10.3664311542        5.1938577474
  H        14.6142816464       11.6145940025        5.8505956210
  H         9.2755408769        9.7228552469       10.4071894626
      57
 i =      601, time =      300.500, E =      -287.9645043131
  C        17.3564351704        9.6003904082        6.0662272586
  C        16.4008215111        9.5078473358        7.0296193078
  C        16.8047769534        9.4354886209        8.3858314900
  C        18.1888020609        9.5777286160        8.6960682456
  C        19.0827577834        9.8787599578        7.7093584405
  C        18.6851211444        9.9082352793        6.3883993580
  C        15.8916132674        9.2756670765        9.4797495218
  C        14.4435960499        9.3471331789        9.2584581555
  C        14.0386741050       10.0072020610        7.9726148458
  C        14.8965795650        9.6278146252        6.7191022219
  C        13.5483731347        8.8204546793       10.1078764376
  C        12.0329855266        8.8638090924        9.9196788902
  C        11.6292529491       10.0038514716        8.9372953283
  C        12.5025685478        9.9962164826        7.6939791981
  C        11.5392527768        7.4655078737        9.5082276520
  C        10.4136044676        7.3126449613        8.5674754943
  C         9.6575897984        8.5425380421        8.1997926954
  C        10.1612091503        9.9478111838        8.5483565180
  N         9.3001506565       10.4466529553        9.7116389750
  C         9.8410837252       11.6381279661       10.4463363126
  O        11.3469165194        9.1977858564       11.1654676713
  O        12.0108096720        6.4355341655       10.0406755942
  C         9.7965678160        6.0311335864        8.5354512344
  O         9.9516037018        5.2799565900        9.5777598830
  O         8.4809775026        8.4727250277        7.6730239904
  O        13.8170457792        8.3143644321       11.3548339512
  O        14.4652512628        8.3353184556        6.2158954538
  O        16.2477531634        8.9591146234       10.7029367878
  O        18.5693413008        9.6206048336        9.9636165315
  N         8.9275530262        5.6593215691        7.5600539042
  C         7.8468856947       10.6735526213        9.3651864122
  H        17.1386482889        9.5555819667        4.9970208655
  H        19.3719982273       10.1245560466        5.6271129303
  H         9.9419985581       10.5914182113        7.7147161113
  H        14.7094528904        7.6422251682        6.9089126224
  H        14.2662228429       11.1194067700        8.0623281893
  H        12.3444177208       10.9360349446        7.1081302558
  H        12.3054862723        9.1306316597        7.0569805379
  H        17.7964287535        9.3737150152       10.5347047808
  H        14.8048661696        8.5028642201       11.4776931588
  H         7.3550087407       10.9373551313       10.2979372417
  H         7.8368851414       11.4637547780        8.5809815567
  H         7.4699817965        9.7708670125        8.8790470472
  H        10.6447685435       11.2050203675       11.0799477079
  H        10.2211526490       12.3251715309        9.6658190174
  H         9.0793730718       12.1985075411       10.9997257572
  H         8.4729291563        4.7963223131        7.8134996916
  H         8.3960930448        6.4687927521        7.1557710652
  H        11.5845812657        8.5015735379       11.8211195000
  H        11.7524267419       10.9662209815        9.4374963910
  C        14.5798356650       10.6155665120        5.6205210422
  H        20.1111532151       10.1289586762        7.9377266429
  H        10.8995223347        5.6077938540        9.9885213247
  H        15.2166696858       10.3850141298        4.8034217640
  H        13.6416662818       10.3678662405        5.1847348805
  H        14.6163818511       11.6033129994        5.8564888702
  H         9.2700025911        9.7182564346       10.4136130958
      57
 i =      602, time =      301.000, E =      -287.9657251786
  C        17.3559737339        9.5975059687        6.0639508252
  C        16.4037563770        9.5103301126        7.0302335244
  C        16.8036161049        9.4347144677        8.3887130730
  C        18.1910519608        9.5795785930        8.6938507784
  C        19.0850824677        9.8789604568        7.7049782496
  C        18.6831124937        9.9071418708        6.3891571519
  C        15.8916630025        9.2750269961        9.4811957007
  C        14.4447183189        9.3470441468        9.2587164237
  C        14.0400412893       10.0039815163        7.9748418877
  C        14.8969502303        9.6272459411        6.7181446778
  C        13.5507550480        8.8206377370       10.1110151013
  C        12.0346399230        8.8652884509        9.9207810203
  C        11.6265603197       10.0039879007        8.9366458203
  C        12.5037731955        9.9961470125        7.6944424980
  C        11.5356045707        7.4655499137        9.5081198416
  C        10.4139328545        7.3127186894        8.5663689619
  C         9.6629651752        8.5449859540        8.2007407664
  C        10.1574828879        9.9486009588        8.5480691891
  N         9.2972537054       10.4483784236        9.7121723191
  C         9.8454813191       11.6372307793       10.4449301142
  O        11.3449808403        9.2002038858       11.1661887884
  O        12.0095776601        6.4371741962       10.0427530400
  C         9.7981991537        6.0285232376        8.5357678401
  O         9.9510202679        5.2811277558        9.5758415124
  O         8.4805882624        8.4707979160        7.6696308456
  O        13.8157085165        8.3151632347       11.3548449664
  O        14.4648448387        8.3362072594        6.2140290764
  O        16.2475240970        8.9595806406       10.7032118105
  O        18.5691109826        9.6225333423        9.9578323029
  N         8.9277189769        5.6581897937        7.5586520229
  C         7.8433041368       10.6748814111        9.3640532921
  H        17.1377134734        9.5544532952        4.9898475342
  H        19.3725460783       10.1278776431        5.6215408751
  H         9.9513696055       10.5813024517        7.7164366079
  H        14.7158953450        7.6456004047        6.9037126383
  H        14.2622914264       11.1083533339        8.0630594343
  H        12.3543593253       10.9429517714        7.1143472691
  H        12.3019472304        9.1152186155        7.0616583777
  H        17.7837170441        9.3728109796       10.5512789683
  H        14.8141653331        8.5057716320       11.4705954448
  H         7.3533227395       10.9396398006       10.2984700811
  H         7.8360488299       11.4819000697        8.6113938563
  H         7.4679559115        9.7710346431        8.8664787573
  H        10.6408704726       11.2159156976       11.0804697917
  H        10.2179521353       12.3325895856        9.6724247685
  H         9.0882192131       12.1933976924       11.0053379570
  H         8.4778627254        4.7960054108        7.8015191468
  H         8.4063750631        6.4615756493        7.1760805986
  H        11.5766381373        8.4899264821       11.8217001159
  H        11.7553607238       10.9668686385        9.4285313420
  C        14.5805771979       10.6155502776        5.6199896797
  H        20.1169173678       10.1269813185        7.9366264583
  H        10.9062970461        5.5919717328        9.9827363077
  H        15.2167292637       10.3790365989        4.7959957409
  H        13.6310436907       10.3690023108        5.1753871862
  H        14.6192479258       11.5992395406        5.8646223205
  H         9.2654372377        9.7117328339       10.4210601919
      57
 i =      603, time =      301.500, E =      -287.9661293198
  C        17.3556450990        9.5947176414        6.0613069891
  C        16.4063430262        9.5129274287        7.0310753914
  C        16.8025348426        9.4339950283        8.3916198594
  C        18.1930521371        9.5814713242        8.6918185385
  C        19.0877372337        9.8792594985        7.7004095432
  C        18.6809258210        9.9058576104        6.3900786366
  C        15.8914803249        9.2741851526        9.4830031397
  C        14.4460386301        9.3469878905        9.2586409220
  C        14.0413728053       10.0010978618        7.9770987737
  C        14.8972622468        9.6264587700        6.7172916107
  C        13.5529061050        8.8207958051       10.1145932243
  C        12.0362871891        8.8668693868        9.9217843575
  C        11.6239746189       10.0040350263        8.9359862533
  C        12.5051685590        9.9961055058        7.6947075158
  C        11.5316575229        7.4656122289        9.5077171005
  C        10.4144098159        7.3134895244        8.5651034841
  C         9.6678391411        8.5470085644        8.2016878712
  C        10.1538402579        9.9491398914        8.5480396370
  N         9.2941210505       10.4501273222        9.7128056842
  C         9.8500293308       11.6364075470       10.4434066770
  O        11.3430689497        9.2024175010       11.1669176145
  O        12.0084333441        6.4388136486       10.0449701658
  C         9.7998214805        6.0258771623        8.5359221403
  O         9.9503486443        5.2821535397        9.5739886970
  O         8.4805614639        8.4688412418        7.6663252781
  O        13.8145112961        8.3160800856       11.3547181016
  O        14.4645214256        8.3369270745        6.2122542478
  O        16.2473237767        8.9601302784       10.7033246777
  O        18.5689966731        9.6244386047        9.9521919954
  N         8.9280870148        5.6572085631        7.5574433760
  C         7.8398060889       10.6762610950        9.3627239820
  H        17.1359581077        9.5535939377        4.9836052830
  H        19.3750422134       10.1317171750        5.6138583981
  H         9.9601309519       10.5729627252        7.7161887995
  H        14.7216563129        7.6513236694        6.8959398031
  H        14.2587217995       11.0955318735        8.0647488580
  H        12.3632626783       10.9478556678        7.1209578429
  H        12.2979812222        9.1004076766        7.0662542428
  H        17.7712395716        9.3716483915       10.5672908406
  H        14.8228905243        8.5080825019       11.4632348910
  H         7.3508217975       10.9420633071       10.2988309357
  H         7.8345439328       11.5001005843        8.6427952779
  H         7.4656366451        9.7714831152        8.8545943998
  H        10.6365572455       11.2285074461       11.0810104445
  H        10.2150754670       12.3398354457        9.6799189715
  H         9.0965517333       12.1871641573       11.0111971913
  H         8.4808843622        4.7942275079        7.7890449058
  H         8.4167130886        6.4538603688        7.1958943281
  H        11.5687514612        8.4797513692       11.8213870485
  H        11.7595896477       10.9673233272        9.4202138850
  C        14.5812936290       10.6148586869        5.6192393730
  H        20.1226508712       10.1248644255        7.9362333033
  H        10.9129540788        5.5759779808        9.9765998682
  H        15.2190640465       10.3735943026        4.7867165833
  H        13.6181045435       10.3701133043        5.1663661072
  H        14.6229081089       11.6026275374        5.8749503487
  H         9.2619299288        9.7040797605       10.4287696261
      57
 i =      604, time =      302.000, E =      -287.9655203899
  C        17.3554358793        9.5920308642        6.0582957484
  C        16.4085536169        9.5156241604        7.0321350310
  C        16.8015573808        9.4333404732        8.3945225639
  C        18.1947776543        9.5833976064        8.6899689679
  C        19.0907285542        9.8796548194        7.6957017299
  C        18.6786340814        9.9044059771        6.3910623312
  C        15.8910616103        9.2731546333        9.4851303749
  C        14.4475528101        9.3469455570        9.2582590936
  C        14.0426486606        9.9985108897        7.9793617552
  C        14.8975159533        9.6254531299        6.7165413098
  C        13.5548051052        8.8209401495       10.1185728774
  C        12.0379013447        8.8685475807        9.9226808745
  C        11.6215203871       10.0039865970        8.9353181543
  C        12.5067331941        9.9960315075        7.6947577148
  C        11.5274502421        7.4656975501        9.5070402857
  C        10.4150295289        7.3149422631        8.5636854229
  C         9.6721428864        8.5485819106        8.2026021477
  C        10.1503200878        9.9493963452        8.5483154938
  N         9.2907659411       10.4518425293        9.7135790834
  C         9.8546568657       11.6356775422       10.4417630944
  O        11.3412015304        9.2043865970       11.1676785401
  O        12.0073721681        6.4404483388       10.0473190945
  C         9.8014224184        6.0232274313        8.5358857463
  O         9.9496014536        5.2830049835        9.5722226739
  O         8.4809303245        8.4668592964        7.6631242094
  O        13.8135054923        8.3171186102       11.3544671432
  O        14.4642819556        8.3374973986        6.2105551746
  O        16.2471628381        8.9607571358       10.7033048700
  O        18.5689476090        9.6263017294        9.9467832915
  N         8.9287387434        5.6563132190        7.5564771176
  C         7.8363895259       10.6776575540        9.3612542950
  H        17.1334525106        9.5529998682        4.9786094815
  H        19.3788524680       10.1358546655        5.6047792224
  H         9.9680210328       10.5668681978        7.7134830767
  H        14.7268208830        7.6589684188        6.8859451101
  H        14.2557011340       11.0816375826        8.0674392891
  H        12.3710264834       10.9506276834        7.1278190892
  H        12.2937841134        9.0869431580        7.0710130102
  H        17.7599891111        9.3705461200       10.5815974806
  H        14.8305265571        8.5096664378       11.4556643149
  H         7.3475200906       10.9443925703       10.2990250863
  H         7.8323599249       11.5186624844        8.6744281620
  H         7.4631472650        9.7726133984        8.8435146503
  H        10.6324473081       11.2423266721       11.0818449053
  H        10.2126294898       12.3469546381        9.6880227076
  H         9.1041934701       12.1799070589       11.0173143772
  H         8.4818627545        4.7907173032        7.7762096458
  H         8.4260976185        6.4469942238        7.2143492954
  H        11.5607849522        8.4715599225       11.8197859562
  H        11.7650228475       10.9677335305        9.4127169233
  C        14.5819330182       10.6135237570        5.6182075355
  H        20.1280901964       10.1225792937        7.9364202467
  H        10.9194372459        5.5600984845        9.9701572142
  H        15.2232190929       10.3689147702        4.7761982792
  H        13.6039651617       10.3714824274        5.1582205433
  H        14.6273414010       11.6127108346        5.8871690608
  H         9.2595450575        9.6961113731       10.4359872096
      57
 i =      605, time =      302.500, E =      -287.9638880503
  C        17.3553274202        9.5894459706        6.0549264500
  C        16.4103720961        9.5184096695        7.0333995684
  C        16.8007024718        9.4327592869        8.3973987148
  C        18.1962140749        9.5853533382        8.6882899569
  C        19.0940598894        9.8801421581        7.6909007225
  C        18.6763141666        9.9028115751        6.3919985629
  C        15.8904058279        9.2719484599        9.4875351811
  C        14.4492521630        9.3468943523        9.2576051152
  C        14.0438503282        9.9961643855        7.9816096077
  C        14.8977122901        9.6242299215        6.7158894569
  C        13.5564397819        8.8210862876       10.1229138747
  C        12.0394593786        8.8703198574        9.9234651438
  C        11.6192182399       10.0038395814        8.9346439987
  C        12.5084485600        9.9958637936        7.6945880430
  C        11.5230188053        7.4658077416        9.5061127657
  C        10.4157843576        7.3170542092        8.5621199856
  C         9.6758256019        8.5496914996        8.2034557053
  C        10.1469473205        9.9493587935        8.5489207222
  N         9.2871994903       10.4534749603        9.7145275766
  C         9.8592960990       11.6350577879       10.4399946066
  O        11.3393910729        9.2060874304       11.1684872957
  O        12.0063854995        6.4420791429       10.0497949228
  C         9.8029934148        6.0206027085        8.5356336108
  O         9.9487914764        5.2836562063        9.5705597269
  O         8.4817216400        8.4648522618        7.6600362654
  O        13.8127323701        8.3182816058       11.3541065942
  O        14.4641206209        8.3379527568        6.2088999982
  O        16.2470514309        8.9614557698       10.7031835882
  O        18.5689307390        9.6281136905        9.9416675893
  N         8.9297434210        5.6554183232        7.5557982144
  C         7.8330454462       10.6790446429        9.3596989022
  H        17.1302576180        9.5526610060        4.9750558312
  H        19.3832679166       10.1400438888        5.5950958741
  H         9.9748713260       10.5632543064        7.7081012696
  H        14.7315762117        7.6678902767        6.8742812321
  H        14.2534216141       11.0674647519        8.0711679539
  H        12.3775693264       10.9512738325        7.1347487803
  H        12.2895362241        9.0754402350        7.0761235261
  H        17.7506503382        9.3697293205       10.5933199911
  H        14.8366975194        8.5104241073       11.4479491249
  H         7.3434437396       10.9463884062       10.2990473638
  H         7.8294970373       11.5379152397        8.7056409616
  H         7.4605886682        9.7747736565        8.8333051265
  H        10.6291818102       11.2569009028       11.0832816892
  H        10.2107087919       12.3540348856        9.6964443261
  H         9.1109990852       12.1717198993       11.0236968779
  H         8.4808222285        4.7854525468        7.7630714371
  H         8.4335561276        6.4423310136        7.2306721229
  H        11.5526466679        8.4656769560       11.8166634007
  H        11.7715592567       10.9682136736        9.4061687536
  C        14.5824577321       10.6116446322        5.6168471442
  H        20.1330229392       10.1201050972        7.9370576401
  H        10.9256965525        5.5445820995        9.9634503426
  H        15.2286701083       10.3652284046        4.7651094984
  H        13.5896771693       10.3733708824        5.1514379791
  H        14.6324862477       11.6279298574        5.9007685386
  H         9.2583192894        9.6885657545       10.4420548512
      57
 i =      606, time =      303.000, E =      -287.9616164426
  C        17.3552979945        9.5869770509        6.0512416111
  C        16.4117804769        9.5212580576        7.0348450191
  C        16.7999896304        9.4322625040        8.4002120472
  C        18.1973464213        9.5873255480        8.6867718928
  C        19.0977072470        9.8807118487        7.6860813769
  C        18.6740551775        9.9011086051        6.3927722837
  C        15.8895188828        9.2705873998        9.4901594815
  C        14.4511121984        9.3468086099        9.2567229194
  C        14.0449529829        9.9940072539        7.9838080399
  C        14.8978513778        9.6227998161        6.7153341453
  C        13.5577943812        8.8212526438       10.1275440985
  C        12.0409303237        8.8721717758        9.9241287225
  C        11.6171012459       10.0035960896        8.9339723065
  C        12.5102877708        9.9955442996        7.6942062015
  C        11.5184270689        7.4659432594        9.5049663395
  C        10.4166599391        7.3197817715        8.5604205838
  C         9.6788271903        8.5503238250        8.2042197957
  C        10.1437569019        9.9490380040        8.5498476564
  N         9.2834561395       10.4549755063        9.7156713212
  C         9.8638542842       11.6345663121       10.4381095277
  O        11.3376549457        9.2075010664       11.1693444617
  O        12.0054682942        6.4437003084       10.0523772880
  C         9.8045196227        6.0180453588        8.5351464070
  O         9.9479365336        5.2840806744        9.5690241581
  O         8.4829504712        8.4628303317        7.6570836455
  O        13.8122284260        8.3195627767       11.3536541747
  O        14.4640262569        8.3383374440        6.2072543444
  O        16.2469994147        8.9622161061       10.7029930899
  O        18.5689279319        9.6298611867        9.9369198024
  N         8.9311409019        5.6544403698        7.5554445653
  C         7.8297830042       10.6804003178        9.3581178629
  H        17.1264428484        9.5525644854        4.9730376928
  H        19.3875630347       10.1440111271        5.5856487860
  H         9.9805588487       10.5621217143        7.7001800139
  H        14.7361742890        7.6771961550        6.8617527060
  H        14.2520874910       11.0539573484        8.0759392746
  H        12.3827836311       10.9499133286        7.1414826342
  H        12.2854238194        9.0664417519        7.0816701671
  H        17.7437207877        9.3693532684       10.6017449905
  H        14.8411246666        8.5102808450       11.4402212210
  H         7.3386532940       10.9477982258       10.2988883440
  H         7.8259845924       11.5580134472        8.7357104410
  H         7.4580500436        9.7782255054        8.8240420939
  H        10.6273889636       11.2716864368       11.0856111993
  H        10.2094017737       12.3611432392        9.7048380306
  H         9.1168143088       12.1627418909       11.0302993218
  H         8.4779445793        4.7786945610        7.7497164841
  H         8.4382493541        6.4410399936        7.2441685733
  H        11.5443449583        8.4622654729       11.8119764713
  H        11.7790431193       10.9688275656        9.4006940118
  C        14.5828412374       10.6093730890        5.6151376895
  H        20.1372687798       10.1174492602        7.9380156056
  H        10.9316406722        5.5297443162        9.9565639466
  H        15.2348434145       10.3627717241        4.7541832665
  H        13.5762557663       10.3759843721        5.1464614548
  H        14.6382155393       11.6461915579        5.9150237009
  H         9.2582674924        9.6821051871       10.4464163988
      57
 i =      607, time =      303.500, E =      -287.9592251027
  C        17.3553230259        9.5845995545        6.0472409118
  C        16.4127904357        9.5241877049        7.0364660435
  C        16.7994235620        9.4318528131        8.4029716760
  C        18.1981844297        9.5893337242        8.6853748526
  C        19.1016933393        9.8813604154        7.6812445142
  C        18.6719044885        9.8993034794        6.3932877206
  C        15.8883965700        9.2690715811        9.4929857473
  C        14.4531310195        9.3466588638        9.2556476609
  C        14.0459503342        9.9919527677        7.9859567093
  C        14.8979357303        9.6211546965        6.7148637596
  C        13.5588789782        8.8214634865       10.1324560448
  C        12.0423070897        8.8741161263        9.9246748968
  C        11.6151691609       10.0032593264        8.9333036219
  C        12.5122541004        9.9950145045        7.6936254374
  C        11.5136704759        7.4661064427        9.5036176154
  C        10.4176534794        7.3231155182        8.5585750150
  C         9.6811453884        8.5504822982        8.2048806225
  C        10.1407264249        9.9484604167        8.5510750475
  N         9.2795161147       10.4563293080        9.7170369029
  C         9.8683159543       11.6342099502       10.4360936297
  O        11.3359787131        9.2086450265       11.1702530454
  O        12.0045995022        6.4453335832       10.0550863994
  C         9.8060105709        6.0155569714        8.5344014561
  O         9.9470421714        5.2842614173        9.5676134230
  O         8.4846434527        8.4607711122        7.6542391680
  O        13.8120130984        8.3209729648       11.3531219531
  O        14.4639809223        8.3387103778        6.2055501127
  O        16.2470143402        8.9630389131       10.7027618367
  O        18.5689323072        9.6315621466        9.9325294317
  N         8.9329589045        5.6532981200        7.5554297578
  C         7.8265610844       10.6817408224        9.3565400420
  H        17.1220064675        9.5526919191        4.9724913744
  H        19.3911522108       10.1475623880        5.5770515278
  H         9.9851219967       10.5632101846        7.6900523623
  H        14.7410144692        7.6859971720        6.8490995670
  H        14.2518682559       11.0418538330        8.0818159886
  H        12.3866551169       10.9467523510        7.1478255791
  H        12.2815456346        9.0601975909        7.0877423769
  H        17.7394101051        9.3695119018       10.6064967443
  H        14.8437293496        8.5091885864       11.4325134036
  H         7.3331425774       10.9483961457       10.2985368666
  H         7.8218097649       11.5792909966        8.7645118736
  H         7.4555509404        9.7831962361        8.8156062287
  H        10.6275700456       11.2864134427       11.0890974057
  H        10.2087515795       12.3684607473        9.7129989786
  H         9.1216121416       12.1529696942       11.0371578885
  H         8.4734999716        4.7708171655        7.7359957194
  H         8.4397473196        6.4438100191        7.2546152522
  H        11.5358108059        8.4612307675       11.8057841407
  H        11.7874166456       10.9695929969        9.3962880490
  C        14.5830757560       10.6068397417        5.6130493757
  H        20.1407839800       10.1145942784        7.9391875056
  H        10.9372655435        5.5156464863        9.9494821733
  H        15.2412855517       10.3617091411        4.7439331707
  H        13.5643490341       10.3795140835        5.1435569099
  H        14.6444680636       11.6655934647        5.9293871097
  H         9.2593727194        9.6771447867       10.4487449725
      57
 i =      608, time =      304.000, E =      -287.9573322555
  C        17.3553767671        9.5823461956        6.0430285159
  C        16.4133922286        9.5271485287        7.0382178847
  C        16.7990204355        9.4315430328        8.4056222303
  C        18.1987210583        9.5913518607        8.6840872020
  C        19.1059403109        9.8820674937        7.6765045203
  C        18.6699511905        9.8974413685        6.3934461713
  C        15.8870620968        9.2674352723        9.4959329152
  C        14.4552552066        9.3464167519        9.2544412984
  C        14.0468140544        9.9899691937        7.9880042932
  C        14.8979655340        9.6193265184        6.7144779682
  C        13.5596789699        8.8217413674       10.1375229000
  C        12.0435500679        8.8761192221        9.9250941342
  C        11.6134688339       10.0028443448        8.9326565995
  C        12.5143076685        9.9942325779        7.6928808188
  C        11.5088571356        7.4662962166        9.5021150499
  C        10.4187381622        7.3269668877        8.5566124883
  C         9.6827264785        8.5501681890        8.2054119329
  C        10.1379009527        9.9476790488        8.5525331795
  N         9.2754544428       10.4574993639        9.7186090423
  C         9.8725709095       11.6340012188       10.4339888554
  O        11.3343839083        9.2095209447       11.1711844770
  O        12.0037779419        6.4469643666       10.0578804272
  C         9.8074418578        6.0131966151        8.5333957969
  O         9.9461349292        5.2841781021        9.5663570363
  O         8.4867846559        8.4586994321        7.6515408573
  O        13.8121053399        8.3224884349       11.3525351728
  O        14.4639652209        8.3391237491        6.2037568238
  O        16.2471022496        8.9639060703       10.7025215063
  O        18.5689448860        9.6331964725        9.9285844411
  N         8.9351484728        5.6519698789        7.5557482123
  C         7.8234163548       10.6830713930        9.3550233189
  H        17.1170307662        9.5530214281        4.9732618334
  H        19.3934707845       10.1504478492        5.5700026301
  H         9.9885317077       10.5660662223        7.6785242115
  H        14.7464246628        7.6931510208        6.8373925977
  H        14.2529212994       11.0321142036        8.0887140856
  H        12.3890761885       10.9421426249        7.1534038807
  H        12.2780670913        9.0569757949        7.0942115586
  H        17.7379376060        9.3702639201       10.6072233988
  H        14.8444727265        8.5071405632       11.4250589742
  H         7.3270308083       10.9479447778       10.2979930975
  H         7.8170620047       11.6014126672        8.7913904458
  H         7.4531377472        9.7897177311        8.8080328228
  H        10.6300825207       11.3005370618       11.0938204301
  H        10.2087926500       12.3759851455        9.7205545451
  H         9.1252822556       12.1426172851       11.0441274185
  H         8.4679416464        4.7625125734        7.7220754937
  H         8.4379865259        6.4506866827        7.2618079010
  H        11.5272217236        8.4623233437       11.7984441317
  H        11.7964176057       10.9704543893        9.3930181535
  C        14.5831570208       10.6042251284        5.6106118661
  H        20.1435091230       10.1116045378        7.9404538998
  H        10.9424237879        5.5026670550        9.9423598393
  H        15.2474483152       10.3621999249        4.7350368324
  H        13.5547251820       10.3840212191        5.1429775235
  H        14.6510311520       11.6839531380        5.9430062343
  H         9.2615742092        9.6740742777       10.4488058377
      57
 i =      609, time =      304.500, E =      -287.9562959733
  C        17.3554338682        9.5802145544        6.0386614814
  C        16.4135979219        9.5301335258        7.0400771695
  C        16.7987843078        9.4313391769        8.4081505071
  C        18.1989679502        9.5933849447        8.6828715094
  C        19.1104187942        9.8828201505        7.6719017718
  C        18.6682394483        9.8955370422        6.3931734468
  C        15.8855260101        9.2656902323        9.4989641469
  C        14.4574561748        9.3460512342        9.2531518738
  C        14.0475351115        9.9880082844        7.9899327667
  C        14.8979426116        9.6173267023        6.7141688799
  C        13.5601995021        8.8221136785       10.1426853011
  C        12.0446417724        8.8781746118        9.9253868308
  C        11.6120172050       10.0023656626        8.9320417733
  C        12.5164397691        9.9931587950        7.6920078078
  C        11.5040267459        7.4665137024        9.5004893076
  C        10.4199003654        7.3312892804        8.5545355633
  C         9.6835632345        8.5493927197        8.2058010571
  C        10.1352761668        9.9467479969        8.5541559642
  N         9.2712918066       10.4584809259        9.7203801580
  C         9.8765915913       11.6339427300       10.4318197395
  O        11.3328633938        9.2101611700       11.1721137002
  O        12.0029884942        6.4486042338       10.0607590045
  C         9.8088117483        6.0109839838        8.5321211525
  O         9.9452284931        5.2838172937        9.5652603859
  O         8.4893742166        8.4566091199        7.6489814546
  O        13.8125114683        8.3241034746       11.3519127029
  O        14.4639597896        8.3396277237        6.2018262515
  O        16.2472671070        8.9648112211       10.7022975397
  O        18.5689726394        9.6347710456        9.9250988257
  N         8.9376509390        5.6504588583        7.5563704904
  C         7.8203395024       10.6844385156        9.3535938520
  H        17.1115188872        9.5535310168        4.9750750174
  H        19.3941493893       10.1525150619        5.5649109761
  H         9.9908596127       10.5701344083        7.6664102167
  H        14.7527809393        7.6977616173        6.8274008168
  H        14.2553490505       11.0253329355        8.0966076331
  H        12.3900146674       10.9364579355        7.1579312473
  H        12.2750629770        9.0567776702        7.1009589889
  H        17.7393636592        9.3716414407       10.6038136456
  H        14.8434747919        8.5041407418       11.4179893759
  H         7.3203572856       10.9462377578       10.2972594535
  H         7.8117801884       11.6241647968        8.8162761489
  H         7.4507869982        9.7977946980        8.8011773521
  H        10.6350698065       11.3138278666       11.0997520660
  H        10.2095115504       12.3837915963        9.7272993234
  H         9.1278331547       12.1317489752       11.0511415488
  H         8.4617109330        4.7544163585        7.7079357051
  H         8.4333764521        6.4611120774        7.2659823816
  H        11.5186707412        8.4650770828       11.7903799212
  H        11.8058932964       10.9713175031        9.3908434039
  C        14.5830935023       10.6016528367        5.6078371146
  H        20.1455142106       10.1085180828        7.9417288312
  H        10.9470513082        5.4909486230        9.9352526270
  H        15.2529574764       10.3643303350        4.7279025129
  H        13.5477803755       10.3895612783        5.1448219863
  H        14.6577858046       11.6997011916        5.9553287727
  H         9.2647970096        9.6730407693       10.4465737640
      57
 i =      610, time =      305.000, E =      -287.9562313256
  C        17.3554699091        9.5782079195        6.0342151309
  C        16.4134225968        9.5331288432        7.0420152809
  C        16.7987171660        9.4312476318        8.4105380999
  C        18.1989401551        9.5954345232        8.6816897924
  C        19.1150811218        9.8836023520        7.6674837991
  C        18.6668045961        9.8936050377        6.3924125488
  C        15.8838049228        9.2638509531        9.5020399992
  C        14.4596967568        9.3455319608        9.2518300388
  C        14.0481080001        9.9860476434        7.9917216070
  C        14.8978689727        9.6151736829        6.7139294368
  C        13.5604459019        8.8226083477       10.1478694450
  C        12.0455632989        8.8802700963        9.9255539170
  C        11.6108340475       10.0018418655        8.9314722854
  C        12.5186396293        9.9917671582        7.6910499097
  C        11.4992305788        7.4667602134        9.4987755106
  C        10.4211233234        7.3360230349        8.5523501867
  C         9.6836533234        8.5481736958        8.2060381693
  C        10.1328520685        9.9457253120        8.5558690835
  N         9.2670611198       10.4592781695        9.7223272844
  C         9.8803587171       11.6340345481       10.4296279506
  O        11.3314107632        9.2106072413       11.1730051410
  O        12.0022175364        6.4502625173       10.0637136968
  C         9.8101166593        6.0089408415        8.5305765181
  O         9.9443380694        5.2831694221        9.5643286198
  O         8.4924003147        8.4544985819        7.6465576518
  O        13.8132294587        8.3258066064       11.3512759188
  O        14.4639508344        8.3402536884        6.1997310869
  O        16.2475105163        8.9657459759       10.7021124592
  O        18.5690272100        9.6362900154        9.9220887223
  N         8.9403772393        5.6488070236        7.5572490720
  C         7.8173303331       10.6859044776        9.3522748983
  H        17.1054704517        9.5541979134        4.9775692226
  H        19.3929603883       10.1536524144        5.5620321062
  H         9.9921804602       10.5748162459        7.6545994929
  H        14.7603494180        7.6991908577        6.8196532951
  H        14.2591880250       11.0218622279        8.1054232052
  H        12.3894477355       10.9301129292        7.1611189266
  H        12.2725807861        9.0594468962        7.1077769129
  H        17.7436869105        9.3736539579       10.5962986539
  H        14.8409591840        8.5002190860       11.4114604173
  H         7.3131720020       10.9430947016       10.2963478736
  H         7.8060220743       11.6471157142        8.8391515869
  H         7.4484506912        9.8073265409        8.7948637709
  H        10.6424446043       11.3261254824       11.1066807328
  H        10.2108565595       12.3918940470        9.7330677810
  H         9.1293082573       12.1204457880       11.0580992273
  H         8.4552706536        4.7471647557        7.6936175129
  H         8.4266732708        6.4740338173        7.2675553699
  H        11.5103040904        8.4688524788       11.7821603636
  H        11.8156631344       10.9720482039        9.3896977088
  C        14.5829008718       10.5992285398        5.6047533946
  H        20.1469320632       10.1053929608        7.9429420785
  H        10.9510709873        5.4806373307        9.9282377295
  H        15.2575147355       10.3681317445        4.7228307680
  H        13.5437436251       10.3961294346        5.1490907685
  H        14.6646077360       11.7115980631        5.9658797483
  H         9.2689382155        9.6740326216       10.4421881349
      57
 i =      611, time =      305.500, E =      -287.9569519883
  C        17.3554621199        9.5763194310        6.0297463577
  C        16.4128834263        9.5361368352        7.0440136093
  C        16.7988180099        9.4312741405        8.4127801194
  C        18.1986564284        9.5975143702        8.6804953246
  C        19.1198975495        9.8844012926        7.6632697023
  C        18.6656613343        9.8916445852        6.3911200985
  C        15.8819086986        9.2619206389        9.5051424906
  C        14.4619489072        9.3448263234        9.2505178976
  C        14.0485365269        9.9840798044        7.9933629306
  C        14.8977463999        9.6128763097        6.7137515274
  C        13.5604258540        8.8232567144       10.1530280009
  C        12.0463021403        8.8824036996        9.9255985495
  C        11.6099318337       10.0012903989        8.9309587217
  C        12.5209111455        9.9900386230        7.6900496363
  C        11.4944942037        7.4670389594        9.4969999157
  C        10.4223966749        7.3411312042        8.5500504041
  C         9.6830027141        8.5465270288        8.2061179462
  C        10.1306146232        9.9446602269        8.5576097979
  N         9.2627745229       10.4599109323        9.7244269472
  C         9.8838901853       11.6342762090       10.4274538674
  O        11.3300097951        9.2109111333       11.1738221752
  O        12.0014469629        6.4519591910       10.0667514438
  C         9.8113608175        6.0070753601        8.5287573118
  O         9.9434735774        5.2822243672        9.5635583628
  O         8.4958610401        8.4523550700        7.6442512121
  O        13.8142535552        8.3275935574       11.3506437493
  O        14.4639342528        8.3410105671        6.1974566384
  O        16.2478334390        8.9667068520       10.7019842461
  O        18.5691254197        9.6377666251        9.9195470395
  N         8.9432409482        5.6470701588        7.5583308983
  C         7.8143741836       10.6875535775        9.3510790778
  H        17.0988395422        9.5550043425        4.9803377755
  H        19.3898150790       10.1538026360        5.5614372097
  H         9.9925734468       10.5795634042        7.6438787060
  H        14.7692732796        7.6972076408        6.8142546595
  H        14.2644232057       11.0217242336        8.1150982812
  H        12.3873650055       10.9234807526        7.1627241356
  H        12.2706173382        9.0646811130        7.1144242129
  H        17.7508633105        9.3763001392       10.5848091620
  H        14.8372341716        8.4954030027       11.4055947884
  H         7.3054812118       10.9383448827       10.2952732098
  H         7.7998212662       11.6698312557        8.8602036937
  H         7.4460423195        9.8181859222        8.7888384306
  H        10.6519542675       11.3374246139       11.1142719550
  H        10.2127457159       12.4002968946        9.7377881942
  H         9.1297992330       12.1087208600       11.0649214377
  H         8.4490241166        4.7412779371        7.6791204206
  H         8.4187856724        6.4882285778        7.2670495618
  H        11.5022442300        8.4729050285       11.7743973833
  H        11.8255963397       10.9724933575        9.3894850417
  C        14.5826003861       10.5970222053        5.6013825015
  H        20.1479615792       10.1022805134        7.9440485643
  H        10.9544305446        5.4717987481        9.9213599556
  H        15.2609404987       10.3736054764        4.7199625990
  H        13.5426366594       10.4037125064        5.1557150856
  H        14.6714229542       11.7188170918        5.9743504804
  H         9.2739002053        9.6768819289       10.4359203594
      57
 i =      612, time =      306.000, E =      -287.9581334205
  C        17.3553894701        9.5745756023        6.0253915641
  C        16.4120093881        9.5391076578        7.0460190113
  C        16.7990814588        9.4314237940        8.4148334109
  C        18.1981441871        9.5996031651        8.6792611329
  C        19.1247488189        9.8851897701        7.6593462017
  C        18.6648314115        9.8896840284        6.3892937568
  C        15.8798826391        9.2599345198        9.5082049302
  C        14.4641432910        9.3439153918        9.2492776751
  C        14.0488236188        9.9821569554        7.9948240254
  C        14.8975790464        9.6104849517        6.7136304086
  C        13.5601482498        8.8240787393       10.1580241470
  C        12.0468344598        8.8845352847        9.9255246117
  C        11.6093370813       10.0007385499        8.9305202741
  C        12.5232213095        9.9880017583        7.6890687385
  C        11.4899247039        7.4673494514        9.4952195057
  C        10.4236879950        7.3464857064        8.5476692053
  C         9.6816364876        8.5445020607        8.2060377198
  C        10.1285881273        9.9436137034        8.5592927106
  N         9.2585200448       10.4603991819        9.7266085373
  C         9.8871561685       11.6346638007       10.4253822826
  O        11.3286678696        9.2111229225       11.1745121159
  O        12.0006722833        6.4536858454       10.0698258426
  C         9.8125289046        6.0054248289        8.5266957844
  O         9.9426586308        5.2809918074        9.5629557983
  O         8.4996881459        8.4502036797        7.6420824658
  O        13.8155526734        8.3294272085       11.3500468248
  O        14.4639180374        8.3418654898        6.1950536831
  O        16.2482293436        8.9676737492       10.7019295838
  O        18.5692883350        9.6391898250        9.9175019661
  N         8.9461061638        5.6453434411        7.5595403086
  C         7.8115092116       10.6894486867        9.3500386709
  H        17.0916883586        9.5559208371        4.9829029928
  H        19.3848245959       10.1529557190        5.5630383506
  H         9.9921023323       10.5838107879        7.6351201652
  H        14.7793412658        7.6920607764        6.8109875574
  H        14.2708737118       11.0246292534        8.1253620712
  H        12.3838121479       10.9170028347        7.1625278578
  H        12.2691645312        9.0719310107        7.1204806586
  H        17.7606336390        9.3795031776       10.5698294470
  H        14.8327619699        8.4898205717       11.4006119841
  H         7.2974196300       10.9319307125       10.2940766782
  H         7.7933251191       11.6914131643        8.8793043009
  H         7.4434986889        9.8299953001        8.7829178936
  H        10.6630207847       11.3475899166       11.1219373530
  H        10.2150292435       12.4088012521        9.7413718540
  H         9.1294248269       12.0967876791       11.0714010912
  H         8.4434326073        4.7372604555        7.6647303243
  H         8.4107984503        6.5022102126        7.2650088764
  H        11.4947572398        8.4763688795       11.7678604377
  H        11.8353910397       10.9724859263        9.3900973609
  C        14.5822250094       10.5951219774        5.5978152309
  H        20.1488270512       10.0992923805        7.9450012118
  H        10.9570241792        5.4646252144        9.9147893068
  H        15.2630929050       10.3806085574        4.7193530358
  H        13.5443117662       10.4121255559        5.1644215355
  H        14.6780545475       11.7207206457        5.9803911965
  H         9.2794874217        9.6812131631       10.4282978462
      57
 i =      613, time =      306.500, E =      -287.9593931115
  C        17.3552326948        9.5729762759        6.0212209824
  C        16.4108251170        9.5420339330        7.0480072067
  C        16.7995002002        9.4317011848        8.4166880189
  C        18.1974314396        9.6017095844        8.6779446193
  C        19.1295794717        9.8859520086        7.6557330905
  C        18.6643064675        9.8877191854        6.3869348860
  C        15.8777482046        9.2578995226        9.5112096496
  C        14.4662412575        9.3427736432        9.2481487865
  C        14.0489848118        9.9803245982        7.9961000917
  C        14.8973697000        9.6080191171        6.7135588382
  C        13.5596235193        8.8251014508       10.1627963435
  C        12.0471496770        8.8866536864        9.9253386370
  C        11.6090600692       10.0002044561        8.9301673988
  C        12.5255707815        9.9856819470        7.6881537932
  C        11.4855606332        7.4676958547        9.4934656278
  C        10.4249833115        7.3520274546        8.5452078735
  C         9.6795816696        8.5421311148        8.2058000801
  C        10.1267643749        9.9426224041        8.5608681375
  N         9.2543256791       10.4607826658        9.7288214779
  C         9.8901864765       11.6351983741       10.4234685143
  O        11.3273732518        9.2112935823       11.1750383713
  O        11.9998784928        6.4554583995       10.0729321641
  C         9.8136249826        6.0039964759        8.5244050360
  O         9.9419031695        5.2794726276        9.5625115491
  O         8.5038549198        8.4480402990        7.6400374371
  O        13.8171017869        8.3312939121       11.3495068536
  O        14.4639207655        8.3427710642        6.1925632605
  O        16.2486942623        8.9686400837       10.7019596672
  O        18.5695460947        9.6405717229        9.9159322837
  N         8.9488870575        5.6436965261        7.5608175681
  C         7.8087324332       10.6916736449        9.3491686884
  H        17.0839901529        9.5569318891        4.9848501245
  H        19.3782078054       10.1511595679        5.5665609674
  H         9.9908287502       10.5871572067        7.6288937139
  H        14.7902756553        7.6843727412        6.8092029472
  H        14.2783598076       11.0300066694        8.1360391271
  H        12.3788368902       10.9109393003        7.1604162122
  H        12.2681462145        9.0805740473        7.1255717604
  H        17.7726921943        9.3831768241       10.5518757394
  H        14.8280284367        8.4835505520       11.3966313465
  H         7.2890107788       10.9237696908       10.2927921274
  H         7.7866000694       11.7112909721        8.8966430216
  H         7.4407159732        9.8424878926        8.7768145970
  H        10.6750974301       11.3566887928       11.1291308131
  H        10.2175536758       12.4172727404        9.7438616593
  H         9.1283418168       12.0846972088       11.0774266280
  H         8.4387935954        4.7353785613        7.6505558147
  H         8.4036070669        6.5148431559        7.2619268711
  H        11.4879730697        8.4785007092       11.7631336551
  H        11.8448927716       10.9718798859        9.3914134876
  C        14.5818101096       10.5935654540        5.5941062023
  H        20.1497895936       10.0964969912        7.9457835584
  H        10.9588082032        5.4591507378        9.9086034363
  H        15.2639833280       10.3890215054        4.7208699737
  H        13.5484021112       10.4212503719        5.1749352058
  H        14.6844397783       11.7170831197        5.9838846175
  H         9.2855670577        9.6865383344       10.4198951024
      57
 i =      614, time =      307.000, E =      -287.9603430081
  C        17.3549739934        9.5715271692        6.0173112579
  C        16.4093599172        9.5448986342        7.0499486991
  C        16.8000630457        9.4321097532        8.4183287752
  C        18.1965517102        9.6038360353        8.6765100991
  C        19.1343168768        9.8866704429        7.6524556046
  C        18.6640680214        9.8857474926        6.3840715971
  C        15.8755356982        9.2558278990        9.5141337057
  C        14.4681969287        9.3413822191        9.2471693948
  C        14.0490397310        9.9786481593        7.9971857203
  C        14.8971218851        9.6055067113        6.7135300223
  C        13.5588643586        8.8263464943       10.1672711278
  C        12.0472378785        8.8887398088        9.9250491463
  C        11.6091095047        9.9997053089        8.9299098210
  C        12.5279535332        9.9831315224        7.6873505544
  C        11.4814529704        7.4680824936        9.4917741217
  C        10.4262653054        7.3576780630        8.5426762875
  C         9.6768790632        8.5394581060        8.2054115297
  C        10.1251412668        9.9417163130        8.5622939522
  N         9.2502326740       10.4611079076        9.7310011571
  C         9.8930043872       11.6358820460       10.4217708633
  O        11.3261209336        9.2114619515       11.1753726151
  O        11.9990540000        6.4572867820       10.0760548484
  C         9.8146512345        6.0027996252        8.5219111030
  O         9.9412182182        5.2776755528        9.5622135795
  O         8.5083172399        8.4458686027        7.6381076875
  O        13.8188650970        8.3331729418       11.3490469385
  O        14.4639682587        8.3436613068        6.1900471684
  O        16.2492215607        8.9695961438       10.7020827674
  O        18.5699390197        9.6419232492        9.9148081006
  N         8.9515038125        5.6421985500        7.5621032064
  C         7.8060502596       10.6942968571        9.3484876706
  H        17.0757554382        9.5580220530        4.9858268268
  H        19.3703424639       10.1485181784        5.5715570776
  H         9.9888061075       10.5892957061        7.6256316980
  H        14.8016322604        7.6750376233        6.8080555176
  H        14.2866278126       11.0370911776        8.1468892027
  H        12.3725305957       10.9054542569        7.1563703365
  H        12.2674573011        9.0898552686        7.1292740285
  H        17.7865007913        9.3871593058       10.5317301611
  H        14.8235807846        8.4767026590       11.3937647327
  H         7.2803011168       10.9138394592       10.2914636720
  H         7.7797371787       11.7288912047        8.9123367632
  H         7.4376049334        9.8553484854        8.7702611343
  H        10.6875682093       11.3647722756       11.1352764807
  H        10.2201374934       12.4255065387        9.7453417075
  H         9.1267268838       12.0725466589       11.0828727086
  H         8.4353326767        4.7357466383        7.6367679665
  H         8.3979882021        6.5251772101        7.2582239567
  H        11.4820013265        8.4787351326       11.7606500455
  H        11.8539281021       10.9705585362        9.3933105893
  C        14.5813982566       10.5923789123        5.5903315182
  H        20.1511044249       10.0939679278        7.9463861356
  H        10.9597453255        5.4554034380        9.9029061604
  H        15.2637170867       10.3986559239        4.7242452165
  H        13.5543417289       10.4309078784        5.1868701007
  H        14.6905146146       11.7079504775        5.9847993111
  H         9.2919902856        9.6922364504       10.4114093123
      57
 i =      615, time =      307.500, E =      -287.9607233178
  C        17.3545936804        9.5702225037        6.0136955682
  C        16.4076316610        9.5477083210        7.0518314884
  C        16.8007607373        9.4326558895        8.4197552416
  C        18.1955347073        9.6060030030        8.6749143947
  C        19.1389285150        9.8873346994        7.6495052204
  C        18.6640842337        9.8837454791        6.3807273951
  C        15.8732587973        9.2537138338        9.5169820085
  C        14.4699808800        9.3397142424        9.2463640063
  C        14.0490116503        9.9771851396        7.9980875807
  C        14.8968370404        9.6029548499        6.7135368561
  C        13.5578780577        8.8278428134       10.1714173250
  C        12.0470919590        8.8907908188        9.9246636254
  C        11.6094915050        9.9992504263        8.9297526302
  C        12.5303827881        9.9803986697        7.6866915485
  C        11.4776166409        7.4685179040        9.4901652130
  C        10.4275287642        7.3634046072        8.5400625882
  C         9.6735541922        8.5365087940        8.2048799762
  C        10.1237033659        9.9409078990        8.5635530894
  N         9.2462471375       10.4614290260        9.7330977333
  C         9.8956558453       11.6367249417       10.4203266121
  O        11.3248990885        9.2116501965       11.1755045205
  O        11.9981812015        6.4591953682       10.0792034364
  C         9.8156218167        6.0018306232        8.5192246862
  O         9.9406064814        5.2755978278        9.5620437801
  O         8.5130651564        8.4436745413        7.6362670675
  O        13.8208171044        8.3350585501       11.3486854323
  O        14.4640894485        8.3444720789        6.1875495189
  O        16.2498084456        8.9705402559       10.7023059884
  O        18.5705250246        9.6432712451        9.9140731928
  N         8.9539151615        5.6408993249        7.5633539408
  C         7.8034461305       10.6973941459        9.3480083118
  H        17.0669503272        9.5591878670        4.9855977921
  H        19.3616727389       10.1451633968        5.5774644309
  H         9.9860601397       10.5900467847        7.6255739609
  H        14.8130015418        7.6649644564        6.8066396683
  H        14.2954613011       11.0450903883        8.1577422597
  H        12.3649646084       10.9005379288        7.1504345963
  H        12.2669649427        9.0990375195        7.1311892668
  H        17.8013749265        9.3912348182       10.5102511111
  H        14.8199423429        8.4693368863       11.3920721952
  H         7.2712618275       10.9020692068       10.2901288843
  H         7.7727719232       11.7438864275        8.9266060821
  H         7.4340703543        9.8683895664        8.7629568056
  H        10.6999406611       11.3719545822       11.1398903237
  H        10.2226093279       12.4333386848        9.7459446119
  H         9.1247503508       12.0603452894       11.0876728680
  H         8.4331515136        4.7383189051        7.6234305706
  H         8.3945088362        6.5325888144        7.2541978598
  H        11.4768422428        8.4767987556       11.7605748230
  H        11.8624148443       10.9684343526        9.3956901177
  C        14.5810336144       10.5915620590        5.5865440187
  H        20.1530104228       10.0917487538        7.9468083331
  H        10.9598242977        5.4533575326        9.8977600927
  H        15.2624915928       10.4093638309        4.7291110470
  H        13.5614353141       10.4409720367        5.1998696739
  H        14.6962884712       11.6935532095        5.9832139920
  H         9.2986705111        9.6976627120       10.4035182105
      57
 i =      616, time =      308.000, E =      -287.9603968424
  C        17.3540748125        9.5690722277        6.0104348135
  C        16.4056757986        9.5504382902        7.0536241079
  C        16.8015743758        9.4333404621        8.4209513675
  C        18.1944237684        9.6082078990        8.6731365004
  C        19.1433338371        9.8879284651        7.6469014701
  C        18.6643147807        9.8817073152        6.3769766972
  C        15.8709570541        9.2515737668        9.5197300259
  C        14.4715440119        9.3377629638        9.2457612370
  C        14.0489253746        9.9760092842        7.9988035277
  C        14.8965193561        9.6003979502        6.7135720840
  C        13.5566824389        8.8296010083       10.1751628349
  C        12.0467068034        8.8927802633        9.9241943704
  C        11.6102068001        9.9988500383        8.9297003115
  C        12.5328432620        9.9775715231        7.6862080862
  C        11.4741077300        7.4690074968        9.4886753067
  C        10.4287561799        7.3691106588        8.5373842616
  C         9.6696723362        8.5333430693        8.2042214384
  C        10.1224523433        9.9402094937        8.5646270305
  N         9.2424179006       10.4617965909        9.7350391895
  C         9.8981528190       11.6377303338       10.4191811345
  O        11.3237133524        9.2118573177       11.1754385406
  O        11.9972528980        6.4611867807       10.0823523446
  C         9.8165419042        6.0010957534        8.5163900168
  O         9.9400761715        5.2732604686        9.5619827503
  O         8.5180370054        8.4414675856        7.6345078711
  O        13.8229104129        8.3369242938       11.3484439624
  O        14.4643111300        8.3451329123        6.1851372600
  O        16.2504463436        8.9714605587       10.7026332731
  O        18.5713737386        9.6446336089        9.9136634696
  N         8.9560690287        5.6398582320        7.5645185625
  C         7.8009307384       10.7009919782        9.3477484067
  H        17.0576669052        9.5604157074        4.9840595218
  H        19.3528475954       10.1413038247        5.5835245630
  H         9.9826318341       10.5893215358        7.6288179464
  H        14.8238567031        7.6551275398        6.8041357239
  H        14.3045386974       11.0531290554        8.1683022708
  H        12.3563182656       10.8961145673        7.1427997619
  H        12.2665381869        9.1072875599        7.1309173037
  H        17.8161645730        9.3950373084       10.4887728508
  H        14.8176502514        8.4615921345       11.3916063494
  H         7.2619590696       10.8885350547       10.2888415691
  H         7.7658141809       11.7558911650        8.9394782014
  H         7.4300865140        9.8813320866        8.7547185596
  H        10.7116436501       11.3782507521       11.1425020923
  H        10.2247676339       12.4405071219        9.7458122105
  H         9.1225989912       12.0482525327       11.0917246988
  H         8.4322851119        4.7428762690        7.6107562133
  H         8.3936266133        6.5365749217        7.2500968250
  H        11.4724937699        8.4727657920       11.7628065164
  H        11.8701943820       10.9654857386        9.3984444136
  C        14.5807675516       10.5911074437        5.5828428037
  H        20.1556790488       10.0898958548        7.9470413971
  H        10.9590452875        5.4529998171        9.8932932487
  H        15.2605974152       10.4208520852        4.7349396367
  H        13.5687655318       10.4511897987        5.2133896691
  H        14.7017341621       11.6745179935        5.9793202958
  H         9.3054613689        9.7021085495       10.3969775584
      57
 i =      617, time =      308.500, E =      -287.9594927302
  C        17.3534006902        9.5680850375        6.0075704829
  C        16.4035297747        9.5530649567        7.0552978770
  C        16.8024810632        9.4341624976        8.4219052748
  C        18.1932659946        9.6104482387        8.6711645945
  C        19.1474609036        9.8884384096        7.6446538572
  C        18.6647100908        9.8796242375        6.3729113043
  C        15.8686706227        9.2494238788        9.5223553471
  C        14.4728414976        9.3355280212        9.2453814808
  C        14.0488065995        9.9751842329        7.9993348797
  C        14.8961730675        9.5978693620        6.7136276556
  C        13.5552985870        8.8316249340       10.1784483645
  C        12.0460817383        8.8946818440        9.9236553528
  C        11.6112493045        9.9985089426        8.9297529979
  C        12.5353154441        9.9747412011        7.6859171496
  C        11.4709755573        7.4695571461        9.4873368266
  C        10.4299327792        7.3747001453        8.5346605852
  C         9.6653112466        8.5300253473        8.2034566272
  C        10.1213881569        9.9396227148        8.5655129320
  N         9.2387898082       10.4622540593        9.7367631109
  C         9.9005030444       11.6388999144       10.4183657274
  O        11.3225721807        9.2120619013       11.1751976875
  O        11.9962633941        6.4632613481       10.0854755729
  C         9.8174193478        6.0005970640        8.5134571299
  O         9.9396327633        5.2706894425        9.5620064911
  O         8.5231684948        8.4392563209        7.6328184053
  O        13.8250982659        8.3387448030       11.3483410129
  O        14.4646547401        8.3455843052        6.1828662805
  O        16.2511270982        8.9723458460       10.7030670426
  O        18.5725673467        9.6460337908        9.9134954046
  N         8.9579327631        5.6391265735        7.5655533463
  C         7.7985107460       10.7050903527        9.3477205238
  H        17.0480401481        9.5616924949        4.9812716003
  H        19.3445966476       10.1371850435        5.5888826609
  H         9.9785582630       10.5871550527        7.6352625971
  H        14.8337381192        7.6463601846        6.7998903234
  H        14.3135429905       11.0604017938        8.1782837951
  H        12.3468118888       10.8920007463        7.1337540795
  H        12.2660646888        9.1138719678        7.1281594637
  H        17.8294322569        9.3981003337       10.4688197523
  H        14.8171407364        8.4536061851       11.3923687672
  H         7.2524614204       10.8733553862       10.2876515076
  H         7.7589687224       11.7646941296        8.9509690655
  H         7.4256774331        9.8939752641        8.7454362065
  H        10.7222006614       11.3836649793       11.1427607816
  H        10.2264217918       12.4467672505        9.7450993553
  H         9.1204482576       12.0364435971       11.0949614176
  H         8.4326566082        4.7490300161        7.5989423880
  H         8.3956164044        6.5368662563        7.2460794935
  H        11.4688900759        8.4670552002       11.7669548596
  H        11.8771400386       10.9617522020        9.4014805665
  C        14.5806490173       10.5909818676        5.5793249027
  H        20.1592032104       10.0884442894        7.9470706234
  H        10.9574373827        5.4542816636        9.8896299605
  H        15.2584004041       10.4327935751        4.7411002693
  H        13.5753212698       10.4613008408        5.2268612472
  H        14.7068648164       11.6518152563        5.9734592304
  H         9.3122264444        9.7049668857       10.3924335433
      57
 i =      618, time =      309.000, E =      -287.9584109974
  C        17.3525369165        9.5672467969        6.0050612480
  C        16.4011793022        9.5556272558        7.0568654697
  C        16.8034766226        9.4351403057        8.4226294004
  C        18.1920832000        9.6127750479        8.6689483038
  C        19.1513436226        9.8888656961        7.6427129498
  C        18.6652274375        9.8774363402        6.3685337915
  C        15.8663852827        9.2472290717        9.5248972151
  C        14.4738616243        9.3329590147        9.2452303142
  C        14.0486775203        9.9747439649        7.9996961704
  C        14.8957937933        9.5953411337        6.7136961748
  C        13.5537158386        8.8339623856       10.1813016653
  C        12.0452026960        8.8965139339        9.9230482630
  C        11.6126344900        9.9982190026        8.9299087492
  C        12.5378325781        9.9719242588        7.6858138438
  C        11.4681916096        7.4701871315        9.4861475250
  C        10.4310741226        7.3802098946        8.5318461186
  C         9.6604514658        8.5265430723        8.2025925564
  C        10.1204861931        9.9391259657        8.5662427892
  N         9.2353201284       10.4628425246        9.7382614512
  C         9.9027626234       11.6402620815       10.4178813106
  O        11.3214590663        9.2122320859       11.1748114113
  O        11.9951845325        6.4654667605       10.0886207160
  C         9.8182860870        6.0003229515        8.5104101118
  O         9.9392688326        5.2678517976        9.5620888448
  O         8.5285161825        8.4369958412        7.6311435564
  O        13.8273918107        8.3405393958       11.3483906766
  O        14.4651440281        8.3457897867        6.1807263546
  O        16.2518602764        8.9732062792       10.7036204182
  O        18.5742240141        9.6475317760        9.9134732600
  N         8.9595334194        5.6387335367        7.5664458527
  C         7.7961316940       10.7097642418        9.3479329418
  H        17.0380157220        9.5630353983        4.9773694274
  H        19.3374824599       10.1329669470        5.5927758736
  H         9.9737671458       10.5836377697        7.6447993121
  H        14.8425120825        7.6391005430        6.7933387351
  H        14.3223899011       11.0663864782        8.1876540332
  H        12.3364645558       10.8878439150        7.1234315536
  H        12.2654662522        9.1183827667        7.1226766212
  H        17.8398856288        9.3999629879       10.4515126707
  H        14.8187018584        8.4453186770       11.3943390912
  H         7.2426147293       10.8563068946       10.2865712237
  H         7.7521700282       11.7704439944        8.9613400718
  H         7.4208150718        9.9065113220        8.7348573210
  H        10.7314885951       11.3883065261       11.1404283533
  H        10.2274347141       12.4520485241        9.7439356796
  H         9.1184017217       12.0248307939       11.0974244622
  H         8.4341072851        4.7564063477        7.5878945137
  H         8.4006560661        6.5333734233        7.2421205583
  H        11.4658450103        8.4601920083       11.7725311844
  H        11.8833151825       10.9572373514        9.4047991306
  C        14.5807169839       10.5911229419        5.5759959914
  H        20.1636761225       10.0873754464        7.9468695857
  H        10.9550084991        5.4571710092        9.8868106308
  H        15.2562574037       10.4451271795        4.7470465679
  H        13.5802405335       10.4712936153        5.2400521579
  H        14.7118612817       11.6262011813        5.9659740505
  H         9.3189931668        9.7058808349       10.3902525158
      57
 i =      619, time =      309.500, E =      -287.9577350231
  C        17.3514705190        9.5665730098        6.0029379128
  C        16.3986784498        9.5580832968        7.0582900311
  C        16.8045245956        9.4362646185        8.4231108556
  C        18.1909353740        9.6151688590        8.6665107352
  C        19.1548990391        9.8891990421        7.6410902625
  C        18.6658133470        9.8751500830        6.3639770539
  C        15.8641574096        9.2450217876        9.5273118775
  C        14.4745580632        9.3300816423        9.2453169506
  C        14.0485629819        9.9747322091        7.9998875029
  C        14.8953878829        9.5928627652        6.7137675019
  C        13.5519701139        8.8365901845       10.1836629082
  C        12.0440794356        8.8982362229        9.9223927768
  C        11.6143382602        9.9979773951        8.9301594257
  C        12.5403430065        9.9692099169        7.6858833536
  C        11.4658175794        7.4709008109        9.4851420873
  C        10.4321622847        7.3855037830        8.5289829239
  C         9.6552222556        8.5229901882        8.2016649451
  C        10.1197540022        9.9387055190        8.5668373116
  N         9.2320766271       10.4635691073        9.7394929542
  C         9.9049074564       11.6418044371       10.4177394982
  O        11.3203934101        9.2123213081       11.1743251570
  O        11.9940205280        6.4677827724       10.0917373944
  C         9.8191485716        6.0002738023        8.5073289095
  O         9.9389884640        5.2647992633        9.5621995532
  O         8.5339734968        8.4347097241        7.6294766393
  O        13.8297420618        8.3422733604       11.3486063138
  O        14.4657837640        8.3457150505        6.1787638190
  O        16.2526356499        8.9740250157       10.7042927961
  O        18.5764109846        9.6491408934        9.9135095641
  N         8.9608576459        5.6387212388        7.5671599858
  C         7.7938098129       10.7149318508        9.3483882499
  H        17.0278797974        9.5644198592        4.9727087406
  H        19.3322749125       10.1289253782        5.5943333448
  H         9.9683064748       10.5790540164        7.6569171269
  H        14.8498564048        7.6338356348        6.7842711998
  H        14.3307421720       11.0704775997        8.1960966376
  H        12.3256199728       10.8833817966        7.1123044887
  H        12.2647479070        9.1204595875        7.1145122870
  H        17.8459340398        9.4000984147       10.4384294252
  H        14.8224378478        8.4369125697       11.3974177978
  H         7.2325718735       10.8376777766       10.2856326602
  H         7.7455551412       11.7732096436        8.9704810910
  H         7.4156694239        9.9188376295        8.7231189332
  H        10.7391808804       11.3921013368       11.1353982471
  H        10.2276439759       12.4561342245        9.7424599289
  H         9.1166035013       12.0137083531       11.0990983721
  H         8.4363755320        4.7643156283        7.5778613761
  H         8.4086850766        6.5262109424        7.2382285798
  H        11.4632651503        8.4530281482       11.7787893401
  H        11.8886012870       10.9521220910        9.4083248639
  C        14.5809978171       10.5914378197        5.5729535779
  H        20.1689823117       10.0866917480        7.9463989898
  H        10.9518431836        5.4615653208        9.8849819107
  H        15.2546045867       10.4574065991        4.7520176743
  H        13.5825736493       10.4808670117        5.2523659421
  H        14.7168031668       11.5995286754        5.9575700984
  H         9.3255697526        9.7046806440       10.3906852987
      57
 i =      620, time =      310.000, E =      -287.9579396889
  C        17.3501841133        9.5660708065        6.0011961942
  C        16.3960644082        9.5604128463        7.0595504185
  C        16.8055927634        9.4375312861        8.4233476899
  C        18.1898733605        9.6176269749        8.6638712180
  C        19.1580882942        9.8894343120        7.6397724727
  C        18.6664275762        9.8727598426        6.3593335844
  C        15.8620236808        9.2428178969        9.5295741468
  C        14.4749006921        9.3269090843        9.2456403360
  C        14.0484847455        9.9751702194        7.9999140560
  C        14.8949587329        9.5904621014        6.7138310419
  C        13.5500886407        8.8394941930       10.1855119488
  C        12.0427199564        8.8998241817        9.9217048400
  C        11.6163391248        9.9977741606        8.9304934301
  C        12.5428068136        9.9666431528        7.6860905907
  C        11.4638834844        7.4717061620        9.4843399960
  C        10.4331917276        7.3904923519        8.5260940384
  C         9.6497284911        8.5194351750        8.2007074657
  C        10.1191909224        9.9383336609        8.5673392509
  N         9.2290970196       10.4644229391        9.7404515835
  C         9.9069239226       11.6435193172       10.4179324613
  O        11.3193847893        9.2122842764       11.1737836177
  O        11.9927691453        6.4702023453       10.0947994285
  C         9.8200212545        6.0004436671        8.5042729977
  O         9.9387907152        5.2615663598        9.5623065698
  O         8.5394696290        8.4324046060        7.6277942505
  O        13.8321278918        8.3439297898       11.3489966545
  O        14.4665729530        8.3453458138        6.1769933649
  O        16.2534500875        8.9747927906       10.7050873794
  O        18.5791680736        9.6508741794        9.9135382753
  N         8.9619221127        5.6391132917        7.5676771863
  C         7.7915382096       10.7205183244        9.3490837108
  H        17.0178692071        9.5658290320        4.9677094913
  H        19.3295332191       10.1252529509        5.5928974960
  H         9.9621805862       10.5737865981        7.6709753417
  H        14.8556558562        7.6307469620        6.7726614687
  H        14.3383710983       11.0722871737        8.2034069773
  H        12.3145587257       10.8783235104        7.1007959204
  H        12.2639911669        9.1200734795        7.1038972840
  H        17.8465909025        9.3981636112       10.4305338397
  H        14.8282368897        8.4285019829       11.4014631591
  H         7.2224251750       10.8176665332       10.2848332880
  H         7.7391932855       11.7733111343        8.9783542310
  H         7.4104284514        9.9310394319        8.7103786455
  H        10.7451639305       11.3950006308       11.1276986590
  H        10.2269310995       12.4589148040        9.7407791666
  H         9.1151486645       12.0032869527       11.1000347268
  H         8.4391436668        4.7720493341        7.5689718339
  H         8.4194898487        6.5157043671        7.2342833104
  H        11.4610350817        8.4463830209       11.7850010764
  H        11.8929657327       10.9466081455        9.4120263068
  C        14.5814937941       10.5918000862        5.5702415919
  H        20.1749442110       10.0863629966        7.9456085048
  H        10.9480304534        5.4673514972        9.8842523018
  H        15.2538176227       10.4692876589        4.7553478896
  H        13.5816747863       10.4898436067        5.2634115342
  H        14.7218713850       11.5738082866        5.9490648760
  H         9.3318016103        9.7015203061       10.3936718302
      57
 i =      621, time =      310.500, E =      -287.9590646661
  C        17.3486594380        9.5657448146        5.9998172453
  C        16.3933671777        9.5626035141        7.0606319282
  C        16.8066493944        9.4389378964        8.4233426597
  C        18.1889432917        9.6201519833        8.6610542373
  C        19.1608936156        9.8895712383        7.6387350490
  C        18.6670486485        9.8702608156        6.3546655242
  C        15.8600121802        9.2406277650        9.5316628046
  C        14.4748680119        9.3234515135        9.2461927214
  C        14.0484614512        9.9760630027        7.9997820708
  C        14.8945083824        9.5881582198        6.7138757524
  C        13.5480955507        8.8426605100       10.1868490521
  C        12.0411324213        8.9012592535        9.9209986635
  C        11.6186149576        9.9975951049        8.9308964519
  C        12.5451845029        9.9642378686        7.6863850463
  C        11.4624055461        7.4726132234        9.4837526648
  C        10.4341630018        7.3951050530        8.5231957100
  C         9.6440702402        8.5159361380        8.1997566139
  C        10.1187945571        9.9379731350        8.5678066449
  N         9.2264087349       10.4653752678        9.7411548391
  C         9.9087958517       11.6453982144       10.4184395442
  O        11.3184380681        9.2120816815       11.1732262483
  O        11.9914257909        6.4727219276       10.0977894908
  C         9.8209224307        6.0008238434        8.5012942198
  O         9.9386719854        5.2581821160        9.5623778396
  O         8.5449394448        8.4300821684        7.6260653539
  O        13.8345452522        8.3455003533       11.3495668155
  O        14.4675035283        8.3446844234        6.1754109337
  O        16.2543044309        8.9755032076       10.7060096710
  O        18.5824838845        9.6527302307        9.9135301816
  N         8.9627609186        5.6399145611        7.5679913643
  C         7.7893008456       10.7264404784        9.3500141260
  H        17.0082047498        9.5672472179        4.9628192366
  H        19.3295687323       10.1220469882        5.5880892349
  H         9.9553658887       10.5683093423        7.6862052538
  H        14.8599509382        7.6297595267        6.7586685248
  H        14.3451144223       11.0716040087        8.2094409484
  H        12.3035317482       10.8724015569        7.0892956335
  H        12.2633524410        9.1174661424        7.0912426676
  H        17.8417071290        9.3940924172       10.4280764265
  H        14.8357930885        8.4201760957       11.4062994211
  H         7.2122567943       10.7964484642       10.2841369890
  H         7.7331189722       11.7712513909        8.9849298271
  H         7.4053061648        9.9433008201        8.6968414409
  H        10.7494780047       11.3969500252       11.1174747580
  H        10.2252130058       12.4603569801        9.7389636623
  H         9.1140930684       11.9937516536       11.1003303618
  H         8.4420797008        4.7789177677        7.5612979786
  H         8.4327026376        6.5023904787        7.2300468484
  H        11.4590543821        8.4409700658       11.7905224744
  H        11.8964193599       10.9409218938        9.4158983532
  C        14.5821809305       10.5920591389        5.5678652354
  H        20.1813242345       10.0863392477        7.9444392353
  H        10.9436632111        5.4744096734        9.8847115765
  H        15.2541709734       10.4804859693        4.7565001762
  H        13.5772657236       10.4981278999        5.2729578504
  H        14.7273124294       11.5512030743        5.9413636479
  H         9.3375319098        9.6968295495       10.3988986564
      57
 i =      622, time =      311.000, E =      -287.9606731103
  C        17.3468925314        9.5656006622        5.9987856909
  C        16.3906338004        9.5646301209        7.0615159225
  C        16.8076545379        9.4404711859        8.4231022088
  C        18.1881939520        9.6227280949        8.6581146804
  C        19.1632897958        9.8896114471        7.6379534736
  C        18.6676726847        9.8676738119        6.3500411423
  C        15.8581608087        9.2384764524        9.5335411279
  C        14.4744470493        9.3197471810        9.2469555691
  C        14.0485081003        9.9773923604        7.9994991440
  C        14.8940416346        9.5859830011        6.7138899364
  C        13.5460291974        8.8460470920       10.1876803808
  C        12.0393390767        8.9025155809        9.9202930469
  C        11.6211233643        9.9974248275        8.9313486506
  C        12.5474174693        9.9620022790        7.6867032974
  C        11.4614013927        7.4736252280        9.4833897189
  C        10.4350734824        7.3992475532        8.5203255318
  C         9.6383925202        8.5125716294        8.1988582288
  C        10.1185656619        9.9375828300        8.5683045660
  N         9.2240539661       10.4663769939        9.7416317483
  C         9.9104870305       11.6474152553       10.4192250458
  O        11.3175619208        9.2116859903       11.1726885780
  O        11.9899954462        6.4753189147       10.1006718475
  C         9.8218638548        6.0014005615        8.4984631831
  O         9.9386287098        5.2547002073        9.5623814327
  O         8.5502760504        8.4277615272        7.6242685578
  O        13.8369828579        8.3469702192       11.3503134578
  O        14.4685517974        8.3437553161        6.1740096817
  O        16.2551954630        8.9761461098       10.7070588341
  O        18.5862612602        9.6546735543        9.9134953520
  N         8.9634145615        5.6410982394        7.5681065472
  C         7.7870944890       10.7325573173        9.3511653872
  H        16.9991640693        9.5686470084        4.9585096977
  H        19.3323935637       10.1193186294        5.5799129546
  H         9.9478728015       10.5632119439        7.7016151661
  H        14.8628986435        7.6305543004        6.7427504869
  H        14.3508167802       11.0683967591        8.2140596390
  H        12.2928504036       10.8654515994        7.0782418044
  H        12.2630494222        9.1131071977        7.0772104625
  H        17.8320830489        9.3881669533       10.4306006202
  H        14.8445809472        8.4120806736       11.4116843594
  H         7.2022353174       10.7743627831       10.2834783008
  H         7.7273884907       11.7677077573        8.9901247900
  H         7.4005732840        9.9557583304        8.6828597226
  H        10.7522699717       11.3978692803       11.1050692400
  H        10.2224572209       12.4604890533        9.7370579765
  H         9.1134642789       11.9853463323       11.1001181134
  H         8.4448576445        4.7842618393        7.5549323740
  H         8.4476815271        6.4871563450        7.2251934378
  H        11.4572662531        8.4373785662       11.7948014962
  H        11.8989779317       10.9353524470        9.4199225822
  C        14.5830054942       10.5920574292        5.5658161731
  H        20.1877904052       10.0865570417        7.9428397579
  H        10.9388707499        5.4825557430        9.8864255432
  H        15.2557882795       10.4906877553        4.7551164292
  H        13.5695207658       10.5056303989        5.2808492844
  H        14.7333569796       11.5339851569        5.9354265161
  H         9.3425539817        9.6912690250       10.4058267390
      57
 i =      623, time =      311.500, E =      -287.9621738038
  C        17.3448564935        9.5656400291        5.9980663652
  C        16.3878649551        9.5665031861        7.0622020492
  C        16.8085849574        9.4421415598        8.4226326548
  C        18.1876565438        9.6253801094        8.6550694194
  C        19.1653013511        9.8895597187        7.6373836819
  C        18.6683278357        9.8649861738        6.3454259345
  C        15.8564728211        9.2363533286        9.5352035265
  C        14.4736273710        9.3157785327        9.2479158184
  C        14.0486357941        9.9791442145        7.9990685324
  C        14.8935553982        9.5839294165        6.7138622360
  C        13.5438940079        8.8496607658       10.1880405643
  C        12.0373363952        8.9035910468        9.9195947579
  C        11.6238584286        9.9972442182        8.9318356347
  C        12.5494844500        9.9598910096        7.6869823713
  C        11.4608623448        7.4747611317        9.4832484124
  C        10.4359384961        7.4029032463        8.5174755486
  C         9.6327523132        8.5093600029        8.1980455224
  C        10.1185007359        9.9371130128        8.5689107529
  N         9.2220314531       10.4673885044        9.7419296945
  C         9.9119821043       11.6495728674       10.4202554283
  O        11.3167478468        9.2110763673       11.1721874194
  O        11.9884604229        6.4780116676       10.1034610795
  C         9.8228710672        6.0021669999        8.4958008730
  O         9.9386564615        5.2511186111        9.5622874002
  O         8.5554544836        8.4254257218        7.6223521996
  O        13.8394752919        8.3483525018       11.3512406399
  O        14.4697017038        8.3425853724        6.1727471486
  O        16.2561360286        8.9767232345       10.7082500614
  O        18.5904144202        9.6566827067        9.9134716784
  N         8.9639434462        5.6426243486        7.5680420251
  C         7.7848796048       10.7388157073        9.3525407679
  H        16.9908506150        9.5700225547        4.9551305984
  H        19.3377564618       10.1169246011        5.5686047611
  H         9.9395844368       10.5590317869        7.7164192899
  H        14.8648514912        7.6325788682        6.7252964623
  H        14.3554746618       11.0627609117        8.2172521135
  H        12.2826263633       10.8572774713        7.0678418627
  H        12.2633221678        9.1075247690        7.0623394109
  H        17.8190576454        9.3808287896       10.4371415545
  H        14.8541076100        8.4042316162       11.4174412389
  H         7.1923800287       10.7514067948       10.2827489878
  H         7.7219441082       11.7634263671        8.9939421506
  H         7.3964248083        9.9687536563        8.6685863725
  H        10.7538637309       11.3976849383       11.0907420843
  H        10.2186271777       12.4594135234        9.7350366381
  H         9.1132463465       11.9781629554       11.0995604270
  H         8.4472710051        4.7876681727        7.5498341415
  H         8.4638522297        6.4709082169        7.2191969876
  H        11.4556181605        8.4359347396       11.7975232093
  H        11.9007236381       10.9301024347        9.4241518746
  C        14.5839111965       10.5916630261        5.5640321949
  H        20.1940932078       10.0869479945        7.9407398860
  H        10.9337015406        5.4917218797        9.8894598128
  H        15.2586388409       10.4998055507        4.7510529435
  H        13.5588923716       10.5124415632        5.2871888278
  H        14.7402984711       11.5237230800        5.9319611735
  H         9.3467438722        9.6855124849       10.4139181306
      57
 i =      624, time =      312.000, E =      -287.9631176350
  C        17.3425395094        9.5658667183        5.9976355441
  C        16.3850775723        9.5682198271        7.0626848787
  C        16.8094107701        9.4439497708        8.4219423451
  C        18.1873641422        9.6281148531        8.6519615455
  C        19.1669393488        9.8894211744        7.6369838969
  C        18.6690559215        9.8622084342        6.3407937295
  C        15.8549619837        9.2342621203        9.5366297688
  C        14.4724051389        9.3115538056        9.2490517026
  C        14.0488512740        9.9812844247        7.9984932364
  C        14.8930493016        9.5820033637        6.7137813167
  C        13.5417064850        8.8534828887       10.1879650156
  C        12.0351334791        8.9044757186        9.9189147374
  C        11.6267968617        9.9970357053        8.9323395563
  C        12.5513507075        9.9578645604        7.6871576126
  C        11.4607839645        7.4760338735        9.4833252656
  C        10.4367692767        7.4060314894        8.5146576095
  C         9.6272482199        8.5063384289        8.1973616013
  C        10.1185989402        9.9365179599        8.5696980288
  N         9.2203546493       10.4683635904        9.7420951832
  C         9.9132456309       11.6518580822       10.4214868414
  O        11.3159913999        9.2102456058       11.1717328609
  O        11.9868116845        6.4808015733       10.1061549618
  C         9.8239627395        6.0031124496        8.4933444560
  O         9.9387516451        5.2474584715        9.5620678545
  O         8.5604071028        8.4230747359        7.6202747711
  O        13.8420441423        8.3496524933       11.3523454109
  O        14.4709226030        8.3412204651        6.1715815048
  O        16.2571351018        8.9772325603       10.7095916555
  O        18.5948130221        9.6587141690        9.9135093242
  N         8.9644068408        5.6444152535        7.5678267534
  C         7.7826326975       10.7451171962        9.3541382204
  H        16.9834016698        9.5713574784        4.9529939557
  H        19.3451623589       10.1146546592        5.5547220839
  H         9.9304298749       10.5563255322        7.7297592725
  H        14.8662651868        7.6350702036        6.7069444623
  H        14.3590914286       11.0549542061        8.2190099290
  H        12.2730190189       10.8478021878        7.0583260957
  H        12.2644197208        9.1013068178        7.0472962404
  H        17.8042982027        9.3726687305       10.4465052677
  H        14.8637794419        8.3967064140       11.4233524184
  H         7.1827907967       10.7277382095       10.2818181949
  H         7.7167528953       11.7592441767        8.9963425497
  H         7.3930812742        9.9825239650        8.6542697465
  H        10.7546632783       11.3962963789       11.0749095765
  H        10.2137279067       12.4572798926        9.7328486056
  H         9.1134064627       11.9723473088       11.0988414460
  H         8.4492009910        4.7888803853        7.5460015408
  H         8.4804137877        6.4548799559        7.2114326175
  H        11.4541056965        8.4368007405       11.7985032422
  H        11.9017278522       10.9254022343        9.4286115146
  C        14.5848346289       10.5907958334        5.5624630196
  H        20.1999390647       10.0874415984        7.9380866617
  H        10.9282247276        5.5017854686        9.8938565562
  H        15.2625158936       10.5077293892        4.7443859687
  H        13.5461590946       10.5186348657        5.2921028544
  H        14.7482988846       11.5214163620        5.9314374270
  H         9.3499443216        9.6802777804       10.4225715513
      57
 i =      625, time =      312.500, E =      -287.9633400678
  C        17.3399721804        9.5662802862        5.9974791611
  C        16.3823285809        9.5697532717        7.0629546995
  C        16.8100919902        9.4458686688        8.4210524562
  C        18.1873481027        9.6308965722        8.6488864454
  C        19.1681948589        9.8892040990        7.6367136572
  C        18.6698979438        9.8593970123        6.3361725821
  C        15.8536615696        9.2322370681        9.5377811221
  C        14.4708028634        9.3071484621        9.2503188838
  C        14.0491524181        9.9837310555        7.9977838690
  C        14.8925303967        9.5802367788        6.7136377859
  C        13.5395140598        8.8574327907       10.1875003712
  C        12.0327753524        8.9051493000        9.9182736542
  C        11.6298689777        9.9967869557        8.9328351989
  C        12.5529597206        9.9559088166        7.6871680284
  C        11.4611554981        7.4774362831        9.4836103553
  C        10.4375665844        7.4085541451        8.5119272116
  C         9.6220617846        8.5035829239        8.1968601612
  C        10.1188556788        9.9357697380        8.5707156488
  N         9.2190564921       10.4692469078        9.7421718487
  C         9.9142182894       11.6542208863       10.4228517650
  O        11.3152971873        9.2092126508       11.1713306547
  O        11.9850656228        6.4836479418       10.1087147981
  C         9.8251375742        6.0042106765        8.4911625662
  O         9.9389104711        5.2437961309        9.5617017172
  O         8.5649874567        8.4207442520        7.6180262298
  O        13.8446718836        8.3508584852       11.3536045856
  O        14.4721584306        8.3397389850        6.1704812763
  O        16.2581875720        8.9776658383       10.7110692638
  O        18.5992662747        9.6606954494        9.9136550391
  N         8.9648560780        5.6463380949        7.5675030740
  C         7.7803668317       10.7512703968        9.3559313779
  H        16.9770220610        9.5726155131        4.9523446883
  H        19.3538344112       10.1122765419        5.5392353688
  H         9.9204997564       10.5555897168        7.7407167544
  H        14.8676815641        7.6370614645        6.6887141763
  H        14.3616754030       11.0455196005        8.2193501276
  H        12.2642972673       10.8371823099        7.0500001612
  H        12.2665489644        9.0951065934        7.0329600435
  H        17.7896496814        9.3644041813       10.4573454945
  H        14.8728684383        8.3896989230       11.4291144347
  H         7.1737165441       10.7038927965       10.2805521019
  H         7.7118473340       11.7560647320        8.9972759258
  H         7.3907863284        9.9970498677        8.6403577497
  H        10.7551478280       11.3936208267       11.0582908624
  H        10.2078697209       12.4543219949        9.7304428205
  H         9.1138912128       11.9681101060       11.0981715354
  H         8.4506274081        4.7878690537        7.5434785542
  H         8.4962495825        6.4406893665        7.2013087800
  H        11.4527807562        8.4399082105       11.7977258534
  H        11.9020562055       10.9215210724        9.4332482533
  C        14.5857092069       10.5894677235        5.5610906164
  H        20.2049722471       10.0879623839        7.9348845907
  H        10.9225751766        5.5124618442        9.8995611883
  H        15.2669968326       10.5142851326        4.7355174944
  H        13.5324752085       10.5242151515        5.2957030963
  H        14.7572422201       11.5270870233        5.9339166639
  H         9.3519707132        9.6762952783       10.4310894375
      57
 i =      626, time =      313.000, E =      -287.9629786861
  C        17.3371461282        9.5668852064        5.9975813515
  C        16.3796184785        9.5711110329        7.0630128862
  C        16.8106074130        9.4479067488        8.4199714351
  C        18.1876286663        9.6337419407        8.6458806351
  C        19.1690909952        9.8889140572        7.6365223950
  C        18.6709112142        9.8565544713        6.3314936509
  C        15.8525735978        9.2302706731        9.5386494249
  C        14.4688242302        9.3025573596        9.2516915481
  C        14.0495359789        9.9864319919        7.9969375927
  C        14.8919957765        9.5786219782        6.7134217977
  C        13.5373185931        8.8615020898       10.1866967908
  C        12.0302653973        8.9056104688        9.9176784518
  C        11.6330627093        9.9964848618        8.9333086662
  C        12.5542984276        9.9539697936        7.6869656550
  C        11.4619612460        7.4789857564        9.4840918263
  C        10.4383486268        7.4104606651        8.5092860012
  C         9.6172644577        8.5011046504        8.1965813314
  C        10.1192650945        9.9348430303        8.5720088335
  N         9.2181331478       10.4700111716        9.7422021026
  C         9.9148620764       11.6566549048       10.4243064336
  O        11.3146533769        9.2079920321       11.1709669625
  O        11.9832063263        6.4865653263       10.1111580116
  C         9.8264123301        6.0054539182        8.4892705174
  O         9.9391328064        5.2401357169        9.5611672889
  O         8.5691451039        8.4184227271        7.6155556949
  O        13.8473887583        8.3519857287       11.3550145812
  O        14.4733739655        8.3381966316        6.1693910627
  O        16.2593086138        8.9780258559       10.7126924892
  O        18.6036911735        9.6626012988        9.9139453491
  N         8.9653419644        5.6482829064        7.5671126311
  C         7.7780549842       10.7572175497        9.3579248480
  H        16.9717272291        9.5737872301        4.9532821427
  H        19.3630811635       10.1094964841        5.5229165650
  H         9.9097479781       10.5571010032        7.7488642599
  H        14.8697158871        7.6375781411        6.6712744795
  H        14.3633571590       11.0349902625        8.2183659985
  H        12.2565071485       10.8254711652        7.0429175317
  H        12.2698996764        9.0893730826        7.0198596331
  H        17.7763966399        9.3565116123       10.4686617204
  H        14.8808906294        8.3832574471       11.4345551176
  H         7.1652166497       10.6799525657       10.2787945676
  H         7.7071542841       11.7546266023        8.9967773394
  H         7.3896852166       10.0125205418        8.6269844472
  H        10.7558518757       11.3895481338       11.0413107045
  H        10.2010865690       12.4507625501        9.7276999697
  H         9.1146446369       11.9655287658       11.0977500674
  H         8.4516854113        4.7848519709        7.5422344698
  H         8.5106228548        6.4295980015        7.1880684886
  H        11.4516989990        8.4450098056       11.7953638116
  H        11.9017915873       10.9185894342        9.4380764351
  C        14.5865054863       10.5877500642        5.5598833184
  H        20.2089944514       10.0884520745        7.9311040865
  H        10.9167592239        5.5236609878        9.9065819669
  H        15.2716307150       10.5194928987        4.7248812366
  H        13.5187878131       10.5293131831        5.2982138790
  H        14.7670026147       11.5397653029        5.9390511338
  H         9.3527222584        9.6740795469       10.4390247944
      57
 i =      627, time =      313.500, E =      -287.9624125502
  C        17.3340934837        9.5676797895        5.9979332205
  C        16.3769789907        9.5722841263        7.0628607811
  C        16.8109325031        9.4500484599        8.4187205919
  C        18.1882180281        9.6366322094        8.6430175556
  C        19.1696371438        9.8885595168        7.6363603854
  C        18.6721362840        9.8537158452        6.3267462063
  C        15.8517130869        9.2283783641        9.5392198937
  C        14.4665003221        9.2978327409        9.2531239334
  C        14.0499888657        9.9892921921        7.9959589670
  C        14.8914489951        9.5771699415        6.7131271134
  C        13.5351454088        8.8656312596       10.1856168447
  C        12.0276384896        8.9058534340        9.9171431995
  C        11.6363282064        9.9961241824        8.9337424568
  C        12.5553446310        9.9520194473        7.6865163500
  C        11.4631741290        7.4806809204        9.4847496552
  C        10.4391248756        7.4117213939        8.5067678832
  C         9.6129803426        8.4989401733        8.1965674236
  C        10.1198119762        9.9337421305        8.5735824466
  N         9.2175889526       10.4706303243        9.7422214293
  C         9.9151307353       11.6591238282       10.4257929653
  O        11.3140546675        9.2066238260       11.1706221288
  O        11.9812405744        6.4895335144       10.1134752766
  C         9.8277851652        6.0068193924        8.4877017611
  O         9.9394177209        5.2365251201        9.5604530054
  O         8.5727820610        8.4161249062        7.6128426585
  O        13.8501879172        8.3530366617       11.3565535493
  O        14.4745212850        8.3366621700        6.1682742882
  O        16.2604998531        8.9783118371       10.7144484021
  O        18.6079762875        9.6643919658        9.9144007190
  N         8.9658909054        5.6501257487        7.5666961102
  C         7.7757023820       10.7628461710        9.3600971608
  H        16.9675544943        9.5748501764        4.9557903897
  H        19.3721206467       10.1060664427        5.5067145247
  H         9.8983225624       10.5609025616        7.7539650919
  H        14.8729232508        7.6357260500        6.6554085747
  H        14.3642930643       11.0241549070        8.2161985926
  H        12.2497548165       10.8129403895        7.0371537611
  H        12.2745763742        9.0845151081        7.0086039724
  H        17.7656559012        9.3494572327       10.4795279033
  H        14.8873484821        8.3775090603       11.4394577775
  H         7.1574463309       10.6562942316       10.2764190375
  H         7.7026624982       11.7555215189        8.9949464703
  H         7.3899021385       10.0288734180        8.6144012947
  H        10.7572904184       11.3840271660       11.0245755975
  H        10.1935060253       12.4468817543        9.7245170166
  H         9.1156053529       11.9646937420       11.0977762425
  H         8.4525894010        4.7802619406        7.5422593550
  H         8.5228260683        6.4227103328        7.1712208110
  H        11.4509620904        8.4516157012       11.7917776296
  H        11.9010115731       10.9167178870        9.4430258483
  C        14.5872044066       10.5857906917        5.5588403601
  H        20.2118125516       10.0888569756        7.9267795809
  H        10.9108284141        5.5351548484        9.9148211259
  H        15.2758582775       10.5233336364        4.7131398638
  H        13.5061566459       10.5339893203        5.2998189252
  H        14.7772034315       11.5576554618        5.9461406981
  H         9.3521101404        9.6740370099       10.4459396117
      57
 i =      628, time =      314.000, E =      -287.9620566560
  C        17.3308276153        9.5686682969        5.9985340431
  C        16.3744150189        9.5732768184        7.0625021860
  C        16.8110519984        9.4522973986        8.4173116462
  C        18.1891240994        9.6395737895        8.6403402028
  C        19.1698484926        9.8881456514        7.6361753950
  C        18.6736127344        9.8508862141        6.3218833846
  C        15.8510840019        9.2265560511        9.5394917707
  C        14.4638486832        9.2929867851        9.2545798323
  C        14.0504965246        9.9922328375        7.9948428009
  C        14.8908889840        9.5758754728        6.7127470497
  C        13.5329961400        8.8697969137       10.1843179784
  C        12.0249078715        8.9058786894        9.9166762365
  C        11.6396462365        9.9957018525        8.9341263378
  C        12.5560972952        9.9500155397        7.6857976022
  C        11.4647715839        7.4825337123        9.4855657618
  C        10.4399122923        7.4123310997        8.5043831409
  C         9.6092791180        8.4970969193        8.1968535563
  C        10.1204784298        9.9324832016        8.5754260828
  N         9.2174150196       10.4710969590        9.7422585843
  C         9.9149898933       11.6616132652       10.4272736777
  O        11.3134885805        9.2051468303       11.1702639426
  O        11.9791585908        6.4925596774       10.1156826884
  C         9.8292620007        6.0082957851        8.4864657660
  O         9.9397682682        5.2329773561        9.5595468029
  O         8.5758477357        8.4138420993        7.6098461039
  O        13.8530820492        8.3540250638       11.3582113266
  O        14.4755721627        8.3351735566        6.1670969912
  O        16.2617723758        8.9785274999       10.7163339816
  O        18.6120753440        9.6660538838        9.9150327681
  N         8.9665079724        5.6517928416        7.5662748283
  C         7.7732978875       10.7681236452        9.3624403832
  H        16.9644450189        9.5757949745        4.9597520383
  H        19.3803335439       10.1017477902        5.4913446805
  H         9.8863537299       10.5668090172        7.7561768149
  H        14.8777394102        7.6308839801        6.6415248711
  H        14.3646974808       11.0138072096        8.2130157007
  H        12.2440341159       10.7998273727        7.0326496049
  H        12.2806609749        9.0807649105        6.9995801778
  H        17.7581072688        9.3435293650       10.4893259082
  H        14.8919270266        8.3725147556       11.4436853539
  H         7.1504638640       10.6330776401       10.2733069486
  H         7.6983283614       11.7590860514        8.9919646859
  H         7.3915077103       10.0461189781        8.6026765620
  H        10.7599092649       11.3770051463       11.0084693548
  H        10.1852022605       12.4429260729        9.7207635310
  H         9.1167315782       11.9656418995       11.0984284904
  H         8.4536160738        4.7746230818        7.5435292888
  H         8.5326318749        6.4204741483        7.1504154006
  H        11.4506909897        8.4591189873       11.7874528243
  H        11.8997822998       10.9159216856        9.4480386787
  C        14.5878107832       10.5837488292        5.5579590326
  H        20.2133389454       10.0891406691        7.9219317027
  H        10.9047562229        5.5468159243        9.9242185896
  H        15.2791617217       10.5258564820        4.7009045554
  H        13.4953958330       10.5383383701        5.3007060663
  H        14.7874845072       11.5787435597        5.9543830905
  H         9.3500789622        9.6764043784       10.4515851999
      57
 i =      629, time =      314.500, E =      -287.9621077804
  C        17.3273750891        9.5698540032        5.9993893901
  C        16.3719350509        9.5740914429        7.0619425905
  C        16.8109545945        9.4546533381        8.4157586744
  C        18.1903472664        9.6425663037        8.6378940797
  C        19.1697356442        9.8876775152        7.6359151779
  C        18.6753647001        9.8480718167        6.3168781413
  C        15.8506919028        9.2248019137        9.5394704611
  C        14.4608952087        9.2880434096        9.2560170412
  C        14.0510395626        9.9951646123        7.9935842715
  C        14.8903160713        9.5747357480        6.7122769027
  C        13.5308732670        8.8739661388       10.1828612074
  C        12.0220935203        8.9056881491        9.9162868552
  C        11.6429922792        9.9952204746        8.9344521673
  C        12.5565615283        9.9479242229        7.6848012675
  C        11.4667266584        7.4845519938        9.4865182192
  C        10.4407262104        7.4122878794        8.5021478731
  C         9.6062256245        8.4955810831        8.1974681516
  C        10.1212392924        9.9311025406        8.5775024829
  N         9.2175994166       10.4714139144        9.7423346346
  C         9.9144151594       11.6641033076       10.4287175649
  O        11.3129429239        9.2036099524       11.1698537253
  O        11.9769552153        6.4956450203       10.1177945316
  C         9.8308413697        6.0098692265        8.4855688722
  O         9.9401889803        5.2295114484        9.5584423047
  O         8.5782964943        8.4115689330        7.6065340734
  O        13.8560720132        8.3549632450       11.3599737541
  O        14.4765098688        8.3337459624        6.1658452319
  O        16.2631332701        8.9786769590       10.7183388596
  O        18.6159543670        9.6675767646        9.9158437411
  N         8.9671694023        5.6532537331        7.5658467960
  C         7.7708399658       10.7730340819        9.3649358572
  H        16.9623045429        9.5766125868        4.9649419972
  H        19.3871925414       10.0963540965        5.4774349110
  H         9.8740764366       10.5744112343        7.7559249841
  H        14.8843710771        7.6228438980        6.6297739730
  H        14.3648111484       11.0048192798        8.2090139705
  H        12.2393139255       10.7864589488        7.0292923429
  H        12.2881745792        9.0782393726        6.9930913857
  H        17.7542070551        9.3389467462       10.4975807926
  H        14.8944170492        8.3683395627       11.4471215221
  H         7.1443192701       10.6105102728       10.2693795212
  H         7.6941340520       11.7653785718        8.9881141278
  H         7.3945313010       10.0641685969        8.5918397429
  H        10.7640162183       11.3684953744       10.9933064047
  H        10.1762677351       12.4391323572        9.7163262135
  H         9.1179990140       11.9683822668       11.0998614205
  H         8.4550554486        4.7685199204        7.5460170845
  H         8.5402009385        6.4226606429        7.1257107602
  H        11.4510330384        8.4667765488       11.7829963785
  H        11.8981616286       10.9161526673        9.4530139990
  C        14.5883387542       10.5817876090        5.5572419180
  H        20.2135518412       10.0892796040        7.9166095157
  H        10.8985054146        5.5584887506        9.9346721785
  H        15.2810555225       10.5271118315        4.6888005706
  H        13.4871888984       10.5424295708        5.3010327800
  H        14.7974543461       11.6009787594        5.9629529161
  H         9.3465992617        9.6812687003       10.4558196527
      57
 i =      630, time =      315.000, E =      -287.9625122581
  C        17.3237698036        9.5712403905        6.0005105285
  C        16.3695462735        9.5747307731        7.0611896021
  C        16.8106343377        9.4571161519        8.4140760526
  C        18.1918802684        9.6456078695        8.6357197849
  C        19.1693056749        9.8871593249        7.6355281014
  C        18.6774012961        9.8452744375        6.3117163820
  C        15.8505418603        9.2231128279        9.5391687616
  C        14.4576701704        9.2830295340        9.2573906095
  C        14.0515964202        9.9979986900        7.9921785766
  C        14.8897311661        9.5737476223        6.7117134907
  C        13.5287761713        8.8781046826       10.1813079784
  C        12.0192173538        8.9052858335        9.9159842594
  C        11.6463426466        9.9946872739        8.9347146867
  C        12.5567505935        9.9457172490        7.6835328881
  C        11.4690102265        7.4867418881        9.4875832190
  C        10.4415815824        7.4115961290        8.5000778295
  C         9.6038680230        8.4943933365        8.1984312467
  C        10.1220642323        9.9296498690        8.5797571064
  N         9.2181256831       10.4715956766        9.7424628353
  C         9.9133973892       11.6665729535       10.4301046195
  O        11.3124051659        9.2020655848       11.1693493394
  O        11.9746264214        6.4987901998       10.1198269810
  C         9.8325188654        6.0115248725        8.4850110765
  O         9.9406850972        5.2261460323        9.5571375600
  O         8.5800974356        8.4092999704        7.6028804984
  O        13.8591511864        8.3558638491       11.3618257103
  O        14.4773342589        8.3323644980        6.1645244293
  O        16.2645874264        8.9787653339       10.7204471517
  O        18.6195952799        9.6689554087        9.9168296230
  N         8.9678290314        5.6545262573        7.5653837903
  C         7.7683327546       10.7775891733        9.3675575119
  H        16.9609984347        9.5772966105        4.9710410231
  H        19.3922976217       10.0897507314        5.4654722581
  H         9.8617950900       10.5831387554        7.7538363227
  H        14.8927557455        7.6118791284        6.6199962585
  H        14.3648818210       10.9980487560        8.2044007198
  H        12.2355258978       10.7732179039        7.0269081455
  H        12.2970857093        9.0769302528        6.9893288098
  H        17.7542232250        9.3358613152       10.5039507791
  H        14.8947420732        8.3650380523       11.4496837063
  H         7.1390329956       10.5887896841       10.2646032182
  H         7.6900804365       11.7741820736        8.9837740662
  H         7.3989608070       10.0828671885        8.5818545703
  H        10.7697306052       11.3585896453       10.9792695806
  H        10.1667949494       12.4357036258        9.7111192532
  H         9.1194090447       11.9728899858       11.1021967911
  H         8.4571758757        4.7625250764        7.5496865413
  H         8.5460616684        6.4283919730        7.0975853644
  H        11.4521507609        8.4737878374       11.7790748226
  H        11.8961994918       10.9172990128        9.4578184439
  C        14.5888083808       10.5800529704        5.5566910352
  H        20.2125033256       10.0892642858        7.9108814979
  H        10.8920210099        5.5700124047        9.9460514471
  H        15.2811268123       10.5271535820        4.6774035055
  H        13.4820424111       10.5463157744        5.3009277318
  H        14.8067537075       11.6225203613        5.9711043847
  H         9.3416676546        9.6885647261       10.4586235826
      57
 i =      631, time =      315.500, E =      -287.9630906955
  C        17.3200590452        9.5728282677        6.0019101733
  C        16.3672586928        9.5751970876        7.0602544412
  C        16.8100915394        9.4596811581        8.4122815230
  C        18.1937053478        9.6486896158        8.6338564455
  C        19.1685636731        9.8865955078        7.6349645376
  C        18.6797120696        9.8424965574        6.3064072964
  C        15.8506386347        9.2214872191        9.5386086470
  C        14.4542138442        9.2779840095        9.2586506562
  C        14.0521448156       10.0006492783        7.9906251574
  C        14.8891366819        9.5729093536        6.7110560660
  C        13.5267050502        8.8821696613       10.1797227955
  C        12.0163085643        8.9046791795        9.9157779147
  C        11.6496681623        9.9941142376        8.9349106427
  C        12.5566851346        9.9433772290        7.6820136604
  C        11.4715867598        7.4891032319        9.4887330633
  C        10.4424909520        7.4102684946        8.4981927519
  C         9.6022386013        8.4935306605        8.1997493541
  C        10.1229183376        9.9281845737        8.5821221399
  N         9.2189715515       10.4716680869        9.7426478567
  C         9.9119473572       11.6689958852       10.4314231594
  O        11.3118641945        9.2005663317       11.1687114639
  O        11.9721738667        6.5019890830       10.1217943842
  C         9.8342829298        6.0132441528        8.4847872394
  O         9.9412618919        5.2229047541        9.5556365993
  O         8.5812338215        8.4070347782        7.5988739252
  O        13.8622991727        8.3567380805       11.3637476682
  O        14.4780591781        8.3309895785        6.1631583357
  O        16.2661342323        8.9787986089       10.7226356247
  O        18.6229851141        9.6701860954        9.9179801767
  N         8.9684286481        5.6556632795        7.5648373911
  C         7.7657907543       10.7818166689        9.3702676711
  H        16.9603599391        9.5778420246        4.9776409834
  H        19.3953767320       10.0818692542        5.4558096792
  H         9.8498798754       10.5923164605        7.7506483648
  H        14.9025645829        7.5987198218        6.6117927499
  H        14.3651355757       10.9942584758        8.1993832541
  H        12.2325747470       10.7605514858        7.0252745920
  H        12.3072945394        9.0767067775        6.9883729712
  H        17.7582838715        9.3343782205       10.5081894086
  H        14.8929684205        8.3626587911       11.4513189920
  H         7.1346008483       10.5681337335       10.2590045072
  H         7.6861922655       11.7850293939        8.9794120278
  H         7.4047369012       10.1019686819        8.5726397495
  H        10.7769461054       11.3474904903       10.9664258881
  H        10.1568903084       12.4328006876        9.7051087718
  H         9.1209888632       11.9790952952       11.1055124975
  H         8.4601921832        4.7571586376        7.5544814140
  H         8.5509666975        6.4363341167        7.0669330835
  H        11.4542033014        8.4793801447       11.7763393742
  H        11.8939449487       10.9191932767        9.4622839862
  C        14.5892417688       10.5786682752        5.5563077851
  H        20.2103200897       10.0890990163        7.9048439674
  H        10.8852455877        5.5812001846        9.9581766538
  H        15.2790600036       10.5260356939        4.6672279228
  H        13.4802809309       10.5500278220        5.3004909129
  H        14.8150639404       11.6418048833        5.9782017925
  H         9.3353177813        9.6980582383       10.4601004429
      57
 i =      632, time =      316.000, E =      -287.9637318847
  C        17.3162808889        9.5746243937        6.0036074805
  C        16.3650714844        9.5754953472        7.0591473420
  C        16.8093304240        9.4623538346        8.4103861599
  C        18.1958038437        9.6518136470        8.6323287724
  C        19.1675096428        9.8859875393        7.6341750961
  C        18.6822796214        9.8397252834        6.3009532535
  C        15.8509860530        9.2199155824        9.5378176716
  C        14.4505568721        9.2729278156        9.2597508887
  C        14.0526679061       10.0030581660        7.9889208142
  C        14.8885330564        9.5722153362        6.7103025020
  C        13.5246490642        8.8861340745       10.1781629017
  C        12.0133863987        8.9038760426        9.9156758272
  C        11.6529535586        9.9935136250        8.9350395090
  C        12.5563924234        9.9408860541        7.6802710716
  C        11.4744288029        7.4916425570        9.4899434564
  C        10.4434695574        7.4083201182        8.4965046485
  C         9.6013406412        8.4929804838        8.2014207350
  C        10.1237696493        9.9267608319        8.5845379042
  N         9.2201131560       10.4716689107        9.7428864623
  C         9.9100882488       11.6713556203       10.4326758178
  O        11.3113083401        9.1991486608       11.1679067784
  O        11.9695910152        6.5052469559       10.1237201187
  C         9.8361250784        6.0150147022        8.4848839870
  O         9.9419270847        5.2197966006        9.5539411988
  O         8.5817121340        8.4047654046        7.5944965953
  O        13.8654993812        8.3576006051       11.3657268750
  O        14.4787126290        8.3295574408        6.1617742316
  O        16.2677763710        8.9787838374       10.7248848347
  O        18.6261352642        9.6712734723        9.9192861065
  N         8.9689142385        5.6567429179        7.5641459337
  C         7.7632241380       10.7857797999        9.3730343879
  H        16.9601951355        9.5782484716        4.9843088478
  H        19.3963131952       10.0726641868        5.4485967839
  H         9.8386651366       10.6012896623        7.7471025810
  H        14.9133266496        7.5843461459        6.6045758192
  H        14.3657447044       10.9939844444        8.1941185101
  H        12.2303263604       10.7488731330        7.0241243016
  H        12.3186908993        9.0773133689        6.9901784444
  H        17.7664141448        9.3345486680       10.5101670445
  H        14.8893114967        8.3612265755       11.4520172288
  H         7.1309635102       10.5486541129       10.2526413770
  H         7.6824897716       11.7973337256        8.9755284709
  H         7.4117880925       10.1212617504        8.5640198234
  H        10.7853740566       11.3354518397       10.9546631285
  H        10.1466137766       12.4305123912        9.6982923175
  H         9.1228012984       11.9869152003       11.1098541373
  H         8.4642651709        4.7528229668        7.5603482810
  H         8.5557636234        6.4450026813        7.0347464069
  H        11.4573345376        8.4829635786       11.7753050961
  H        11.8914371043       10.9216363123        9.4662436996
  C        14.5896643606       10.5777234980        5.5560913897
  H        20.2071861647       10.0887999368        7.8985829349
  H        10.8780909564        5.5919113865        9.9708926569
  H        15.2746444773       10.5238057564        4.6586432291
  H        13.4820215336       10.5535987348        5.2997918781
  H        14.8221669716       11.6576830517        5.9837744603
  H         9.3275873697        9.7093960313       10.4604915053
      57
 i =      633, time =      316.500, E =      -287.9644654677
  C        17.3124950606        9.5766272652        6.0056121620
  C        16.3629926437        9.5756293456        7.0578858454
  C        16.8083638886        9.4651272916        8.4084101178
  C        18.1981406476        9.6549663570        8.6311628842
  C        19.1661464186        9.8853390744        7.6331165678
  C        18.6850594596        9.8369568643        6.2953963340
  C        15.8515855833        9.2183946638        9.5368338564
  C        14.4467497738        9.2679072777        9.2606387471
  C        14.0531521061       10.0051792169        7.9870747858
  C        14.8879236215        9.5716630363        6.7094547595
  C        13.5226047097        8.8899520468       10.1766911782
  C        12.0104854424        8.9028904156        9.9156861429
  C        11.6561684108        9.9929015791        8.9351011161
  C        12.5559056921        9.9382475282        7.6783505892
  C        11.4774947273        7.4943520210        9.4911833954
  C        10.4445270090        7.4057807512        8.4950324947
  C         9.6011608559        8.4927281228        8.2034236946
  C        10.1245840531        9.9254353017        8.5869383877
  N         9.2215177085       10.4716465742        9.7431658851
  C         9.9078657773       11.6736258186       10.4338648699
  O        11.3107313230        9.1978388422       11.1669200112
  O        11.9668846549        6.5085524240       10.1256193224
  C         9.8380263907        6.0168147220        8.4852825552
  O         9.9426847178        5.2168438985        9.5520633598
  O         8.5815527872        8.4024969371        7.5897611888
  O        13.8687112488        8.3584617067       11.3677404423
  O        14.4793246019        8.3280034078        6.1604075316
  O        16.2695062059        8.9787287810       10.7271600434
  O        18.6290498737        9.6722197916        9.9207290375
  N         8.9692411465        5.6578435449        7.5632500099
  C         7.7606606302       10.7895333470        9.3758099121
  H        16.9603015734        9.5785151317        4.9905644775
  H        19.3951234003       10.0621810619        5.4438582061
  H         9.8285247361       10.6094026361        7.7439017774
  H        14.9244386875        7.5699299359        6.5977550145
  H        14.3667968954       10.9974804834        8.1887390424
  H        12.2286436492       10.7386421598        7.0231792202
  H        12.3310669193        9.0783741775        6.9945783254
  H        17.7785063890        9.3363823655       10.5098347266
  H        14.8841603851        8.3607630397       11.4517956123
  H         7.1280446916       10.5305305144       10.2456502917
  H         7.6790158673       11.8103751053        8.9726592098
  H         7.4199861222       10.1404216400        8.5558169443
  H        10.7945171609       11.3228654813       10.9438348983
  H        10.1360630808       12.4288743404        9.6907598362
  H         9.1249290092       11.9961990204       11.1152027737
  H         8.4694608494        4.7498207098        7.5671921266
  H         8.5612163541        6.4529309645        7.0022304480
  H        11.4616305371        8.4841964692       11.7762745898
  H        11.8887285231       10.9243975951        9.4695044946
  C        14.5901009725       10.5772885569        5.5560439955
  H        20.2033512294       10.0883943461        7.8922225034
  H        10.8704982665        5.6019560860        9.9839664689
  H        15.2678031916       10.5205137572        4.6519456366
  H        13.4871811415       10.5570334199        5.2988737081
  H        14.8278739274       11.6692340832        5.9874490332
  H         9.3185743105        9.7220292604       10.4601622008
      57
 i =      634, time =      317.000, E =      -287.9653613081
  C        17.3087827822        9.5788231205        6.0079153784
  C        16.3610383014        9.5756039868        7.0564977032
  C        16.8072166762        9.4679795737        8.4063847840
  C        18.2006602982        9.6581167939        8.6303810766
  C        19.1644858922        9.8846569849        7.6317574114
  C        18.6879762369        9.8341982241        6.2898224371
  C        15.8524320713        9.2169276754        9.5357074843
  C        14.4428664407        9.2629951469        9.2612589579
  C        14.0535889975       10.0069857374        7.9851121578
  C        14.8873147787        9.5712512022        6.7085202577
  C        13.5205772658        8.8935596973       10.1753750144
  C        12.0076560004        8.9017454834        9.9158150568
  C        11.6592666243        9.9922970644        8.9350957914
  C        12.5552652138        9.9354929195        7.6763164643
  C        11.4807245532        7.4972051118        9.4924152258
  C        10.4456656488        7.4027042904        8.4938004760
  C         9.6016602623        8.4927528032        8.2057101716
  C        10.1253274447        9.9242627386        8.5892545369
  N         9.2231396660       10.4716588750        9.7434640740
  C         9.9053495676       11.6757721881       10.4349889284
  O        11.3101337602        9.1966478274       11.1657610459
  O        11.9640777236        6.5118753481       10.1274975835
  C         9.8399552235        6.0186124690        8.4859542493
  O         9.9435334995        5.2140808404        9.5500280363
  O         8.5807979087        8.4002490068        7.5847172594
  O        13.8718687712        8.3593266786       11.3697541187
  O        14.4799217229        8.3262747039        6.1590975659
  O        16.2713039722        8.9786423557       10.7294116998
  O        18.6317280919        9.6730269430        9.9222780130
  N         8.9693818175        5.6590330751        7.5621043843
  C         7.7581458978       10.7931175974        9.3785313198
  H        16.9604811118        9.5786421148        4.9959280831
  H        19.3919888503       10.0505760862        5.4414573634
  H         9.8198396485       10.6160489241        7.7416584464
  H        14.9352466572        7.5566808803        6.5908276553
  H        14.3682723414       11.0046150579        8.1833477413
  H        12.2273932688       10.7303103668        7.0221743833
  H        12.3441023344        9.0793945393        7.0012482198
  H        17.7942415881        9.3398142146       10.5072718356
  H        14.8780954182        8.3612743086       11.4507083052
  H         7.1257454372       10.5139914233       10.2382514429
  H         7.6758280854       11.8233615243        8.9713271220
  H         7.4291345800       10.1590205609        8.5478654273
  H        10.8037165299       11.3102518184       10.9337954434
  H        10.1253814642       12.4278619060        9.6827082619
  H         9.1274639604       12.0067060698       11.1214589456
  H         8.4757288430        4.7483263372        7.5748597151
  H         8.5679144608        6.4588239147        6.9707177115
  H        11.4670825814        8.4830847939       11.7792471479
  H        11.8858923651       10.9272294450        9.4718685620
  C        14.5905757293       10.5774088515        5.5561703499
  H        20.1991241972       10.0879189177        7.8859232876
  H        10.8624564277        5.6111062648        9.9970846509
  H        15.2586332344       10.5162271304        4.6473236842
  H        13.4954229634       10.5603108870        5.2977560580
  H        14.8320388224       11.6757932658        5.9889618107
  H         9.3084561636        9.7352098692       10.4595996761
      57
 i =      635, time =      317.500, E =      -287.9664185578
  C        17.3051928329        9.5812139648        6.0105144470
  C        16.3592049495        9.5754262467        7.0550027499
  C        16.8059104618        9.4709116904        8.4043256241
  C        18.2033212629        9.6612599403        8.6299879485
  C        19.1625306632        9.8839426328        7.6300633097
  C        18.6909640501        9.8314297998        6.2842844444
  C        15.8535224395        9.2155043747        9.5344846462
  C        14.4389502723        9.2582212822        9.2615666153
  C        14.0539818236       10.0084975209        7.9830476545
  C        14.8867073756        9.5709729026        6.7074995240
  C        13.5185539241        8.8969273776       10.1742647480
  C        12.0049242954        8.9004592619        9.9160674917
  C        11.6622299237        9.9917120609        8.9350242341
  C        12.5545081637        9.9326459554        7.6742209589
  C        11.4840835785        7.5001940527        9.4936121290
  C        10.4468949909        7.3991308976        8.4928185119
  C         9.6027781251        8.4930264012        8.2082363387
  C        10.1259779730        9.9232761388        8.5914494148
  N         9.2249423875       10.4717688506        9.7437561868
  C         9.9025952258       11.6777844210       10.4360554645
  O        11.3095155867        9.1955539477       11.1644510504
  O        11.9611718539        6.5152119485       10.1293759638
  C         9.8418942471        6.0203912131        8.4868685147
  O         9.9444769865        5.2115146823        9.5478457444
  O         8.5795034077        8.3980252244        7.5793858851
  O        13.8749246467        8.3602072444       11.3717506271
  O        14.4805311299        8.3243166219        6.1578649934
  O        16.2731621145        8.9785333098       10.7316076019
  O        18.6342092925        9.6737093333        9.9239081720
  N         8.9693312374        5.6603789156        7.5606702936
  C         7.7557074682       10.7966014123        9.3811599692
  H        16.9605615480        9.5786331201        5.0000534451
  H        19.3872270435       10.0379623297        5.4410448645
  H         9.8128496883       10.6208052971        7.7408228483
  H        14.9452696142        7.5455281652        6.5833493213
  H        14.3700621782       11.0149453642        8.1779462713
  H        12.2264423036       10.7241480664        7.0208764264
  H        12.3575484399        9.0797992568        7.0097926732
  H        17.8132444273        9.3447237262       10.5026936338
  H        14.8717917694        8.3627519500       11.4488326670
  H         7.1239149846       10.4990691456       10.2306384535
  H         7.6729472387       11.8356747694        8.9719758469
  H         7.4390960433       10.1768066296        8.5399258740
  H        10.8123527083       11.2980536509       10.9242997423
  H        10.1146132841       12.4273793411        9.6743291251
  H         9.1305300869       12.0182441223       11.1285245486
  H         8.4829789820        4.7483466265        7.5832398791
  H         8.5763155784        6.4617343670        6.9411232684
  H        11.4736427632        8.4799879010       11.7839345128
  H        11.8829858587       10.9299245603        9.4731868516
  C        14.5911181290       10.5781040572        5.5564795385
  H        20.1947935286       10.0874091039        7.8797882945
  H        10.8539011102        5.6192330838       10.0100405234
  H        15.2472994459       10.5109787055        4.6447683769
  H        13.5062481168       10.5634313903        5.2964211741
  H        14.8346262978       11.6770661578        5.9881888693
  H         9.2973546103        9.7482166515       10.4593672415
      57
 i =      636, time =      318.000, E =      -287.9675647825
  C        17.3018089176        9.5837750144        6.0133648825
  C        16.3575061989        9.5751060470        7.0534390572
  C        16.8044851662        9.4738931012        8.4022706566
  C        18.2060496500        9.6643572367        8.6299842800
  C        19.1603081952        9.8832052223        7.6280255071
  C        18.6939134820        9.8286589153        6.2789057215
  C        15.8548385945        9.2141293296        9.5332263409
  C        14.4350866539        9.2536643323        9.2615181151
  C        14.0543357919       10.0097421089        7.9809215467
  C        14.8861080556        9.5708230494        6.7064038754
  C        13.5165434259        8.8999927449       10.1734170189
  C        12.0023446919        8.8990664923        9.9164437845
  C        11.6650097579        9.9911616830        8.9348872420
  C        12.5536782274        9.9297751507        7.6721382578
  C        11.4875015120        7.5032748145        9.4947362713
  C        10.4482094995        7.3951458778        8.4921031351
  C         9.6044244063        8.4935132132        8.2109218188
  C        10.1265134143        9.9225071256        8.5934760331
  N         9.2268683450       10.4720384173        9.7440134362
  C         9.8996869909       11.6796369321       10.4370573420
  O        11.3088868937        9.1945302954       11.1630409313
  O        11.9582009402        6.5185222502       10.1312544249
  C         9.8438059561        6.0221152869        8.4879803261
  O         9.9455061072        5.2091781233        9.5455512019
  O         8.5777512499        8.3958550460        7.5738549509
  O        13.8777942491        8.3611047499       11.3736922837
  O        14.4811662445        8.3221112470        6.1567349841
  O        16.2750516278        8.9784114800       10.7336916982
  O        18.6365202070        9.6742800234        9.9255688598
  N         8.9691037442        5.6619227965        7.5589410193
  C         7.7534002315       10.8000085284        9.3836314069
  H        16.9604113151        9.5784935761        5.0026777674
  H        19.3813436010       10.0246250537        5.4421094554
  H         9.8078013063       10.6233302234        7.7417032922
  H        14.9540451505        7.5372815778        6.5750988462
  H        14.3719613300       11.0276410672        8.1725510499
  H        12.2256970116       10.7203572746        7.0191321042
  H        12.3709967670        9.0789551498        7.0196417707
  H        17.8347334845        9.3508459311       10.4965374419
  H        14.8660784361        8.3651640939       11.4462819815
  H         7.1224041196       10.4859100400       10.2231024047
  H         7.6704135480       11.8466761234        8.9749616202
  H         7.4496265854       10.1933762047        8.5318643545
  H        10.8197483792       11.2868360625       10.9152288792
  H        10.1039092577       12.4272937913        9.6659459308
  H         9.1342216860       12.0304745528       11.1361902092
  H         8.4909672831        4.7497508992        7.5921204084
  H         8.5866098982        6.4609793006        6.9144792197
  H        11.4811246902        8.4755654632       11.7897629749
  H        11.8801045068       10.9322827383        9.4733311709
  C        14.5917530334       10.5793651989        5.5569826038
  H        20.1906779193       10.0869027235        7.8739736476
  H        10.8448743113        5.6261413882       10.0224939258
  H        15.2342075167       10.5048488032        4.6441524553
  H        13.5188510536       10.5663554981        5.2948368416
  H        14.8356366027       11.6730093688        5.9851190582
  H         9.2855205397        9.7601798869       10.4600487536
      57
 i =      637, time =      318.500, E =      -287.9686545676
  C        17.2986483259        9.5865238861        6.0164546039
  C        16.3559224970        9.5746496480        7.0518195020
  C        16.8029596712        9.4769450034        8.4002225181
  C        18.2088168491        9.6674252715        8.6303606140
  C        19.1578143860        9.8824416677        7.6256103169
  C        18.6967585644        9.8258426590        6.2737226325
  C        15.8563800883        9.2127828129        9.5319706218
  C        14.4312913980        9.2493178987        9.2610780907
  C        14.0546663295       10.0107866125        7.9787387762
  C        14.8855120006        9.5707918567        6.7052256210
  C        13.5145201053        8.9027536895       10.1728644629
  C        11.9999234924        8.8975809071        9.9169481160
  C        11.6676094181        9.9906471597        8.9346827343
  C        12.5528009306        9.9269105778        7.6701003785
  C        11.4909689382        7.5064527596        9.4957722462
  C        10.4496242487        7.3907736838        8.4916532667
  C         9.6065217239        8.4941808162        8.2137250118
  C        10.1269287126        9.9219599641        8.5953378586
  N         9.2288927874       10.4725263257        9.7442169101
  C         9.8966539920       11.6813442994       10.4380012397
  O        11.3082491790        9.1935218492       11.1615669823
  O        11.9551475371        6.5218247187       10.1331650280
  C         9.8456869612        6.0237809238        8.4892592408
  O         9.9466270841        5.2070571457        9.5431397547
  O         8.5756047070        8.3937306167        7.5681191052
  O        13.8804451697        8.3620350847       11.3755778833
  O        14.4818428281        8.3196217905        6.1557040176
  O        16.2769756394        8.9782842600       10.7356467093
  O        18.6387459413        9.6747700314        9.9272274362
  N         8.9687268625        5.6637204532        7.5568987428
  C         7.7512370533       10.8034112794        9.3859285114
  H        16.9599503663        9.5782295724        5.0037529944
  H        19.3748649715       10.0106475154        5.4440035846
  H         9.8047652440       10.6234807400        7.7444563739
  H        14.9614228454        7.5323104955        6.5658644304
  H        14.3737518583       11.0419015872        8.1670594998
  H        12.2250888530       10.7188983108        7.0168453911
  H        12.3842784584        9.0762224350        7.0303488056
  H        17.8580310838        9.3579006634       10.4893529328
  H        14.8616941173        8.3685106640       11.4431343579
  H         7.1210286314       10.4743766091       10.2157999950
  H         7.6682071158       11.8560688330        8.9805816415
  H         7.4606707954       10.2086841587        8.5234525421
  H        10.8254537786       11.2769218680       10.9063472298
  H        10.0932263442       12.4274435841        9.6577588148
  H         9.1386860628       12.0432529379       11.1443512306
  H         8.4995216716        4.7523042004        7.6014353966
  H         8.5989934805        6.4561665878        6.8911203894
  H        11.4894166780        8.4705597654       11.7961148343
  H        11.8772991326       10.9341952068        9.4722272544
  C        14.5925153133       10.5811803858        5.5577026719
  H        20.1869790722       10.0864203165        7.8685115627
  H        10.8352814851        5.6317899296       10.0343388978
  H        15.2196541200       10.4978054334        4.6451827530
  H        13.5324764866       10.5690907470        5.2929195053
  H        14.8351640900       11.6638115270        5.9798076455
  H         9.2730024637        9.7705269054       10.4621665204
      57
 i =      638, time =      319.000, E =      -287.9695022387
  C        17.2957957613        9.5894150959        6.0196868204
  C        16.3544693417        9.5740735948        7.0501947651
  C        16.8013890350        9.4800187928        8.3982316920
  C        18.2115307673        9.6704107093        8.6310956673
  C        19.1551069849        9.8816669550        7.6228453654
  C        18.6993628401        9.8230022276        6.2688965016
  C        15.8581089962        9.2114769108        9.5307808097
  C        14.4276655195        9.2452728103        9.2602258539
  C        14.0549821256       10.0116794121        7.9765534636
  C        14.8849271150        9.5708700976        6.7039829757
  C        13.5125066485        8.9051469733       10.1726470698
  C        11.9977213954        8.8960519676        9.9175720309
  C        11.6699729928        9.9901773585        8.9344116966
  C        12.5519155735        9.9241545552        7.6681761548
  C        11.4943988183        7.5096571021        9.4966832479
  C        10.4511206292        7.3861409057        8.4914768876
  C         9.6089407371        8.4949800060        8.2165368251
  C        10.1272154496        9.9216410754        8.5970077104
  N         9.2309460556       10.4732681818        9.7443542321
  C         9.8935860019       11.6828868324       10.4388674625
  O        11.3076193577        9.1924951549       11.1601012609
  O        11.9520652618        6.5250620666       10.1350947169
  C         9.8474917585        6.0253474658        8.4906444365
  O         9.9478188733        5.2051846293        9.5406607586
  O         8.5731785178        8.3916927429        7.5623102297
  O        13.8827893100        8.3629918741       11.3773645101
  O        14.4825522599        8.3168850066        6.1547843734
  O        16.2788933704        8.9781612561       10.7374123111
  O        18.6409389120        9.6752065056        9.9287999656
  N         8.9682483013        5.6657760682        7.5545871584
  C         7.7492791494       10.8067895721        9.3879832219
  H        16.9591625830        9.5778554493        5.0033605577
  H        19.3685398307        9.9964418551        5.4459407715
  H         9.8038223179       10.6212309561        7.7490361984
  H        14.9672309461        7.5308376453        6.5557817252
  H        14.3751628913       11.0565473481        8.1614893790
  H        12.2246074804       10.7196207915        7.0140578262
  H        12.3969407206        9.0710756882        7.0412417193
  H        17.8816363979        9.3653235935       10.4820811759
  H        14.8594044930        8.3727222916       11.4395279592
  H         7.1196441111       10.4645759338       10.2090380200
  H         7.6663480549       11.8634818005        8.9889234589
  H         7.4719365095       10.2223965015        8.5147193521
  H        10.8290017409       11.2688100201       10.8976805361
  H        10.0827657436       12.4276610529        9.6501593253
  H         9.1439558806       12.0561391276       11.1527057559
  H         8.5082329269        4.7556305260        7.6109075071
  H         8.6132517085        6.4472396560        6.8717160036
  H        11.4981978301        8.4658478976       11.8022022711
  H        11.8746901566       10.9355626106        9.4698653185
  C        14.5934198126       10.5834783779        5.5586504600
  H        20.1839207908       10.0859808777        7.8635373799
  H        10.8252628988        5.6360227515       10.0452098714
  H        15.2043484461       10.4899581300        4.6474288673
  H        13.5459590280       10.5715749872        5.2906091822
  H        14.8333720214       11.6501111553        5.9725230422
  H         9.2601242648        9.7786053258       10.4660460446
      57
 i =      639, time =      319.500, E =      -287.9700129795
  C        17.2932501633        9.5924743571        6.0230329116
  C        16.3531210372        9.5733819157        7.0485738320
  C        16.7997890250        9.4831446525        8.3962972738
  C        18.2141717640        9.6733395004        8.6321772309
  C        19.1521840052        9.8808770970        7.6197008544
  C        18.7016622360        9.8200873155        6.2644571085
  C        15.8600256195        9.2101906656        9.5296822941
  C        14.4242101418        9.2415061595        9.2589333981
  C        14.0552988810       10.0124928435        7.9743612140
  C        14.8843450445        9.5710481270        6.7026624281
  C        13.5104766114        8.9071814213       10.1727860328
  C        11.9957362610        8.8944921977        9.9183195705
  C        11.6721111215        9.9897438130        8.9340679668
  C        12.5510314696        9.9215353238        7.6663685084
  C        11.4977958497        7.5128958912        9.4974611589
  C        10.4527153787        7.3812616092        8.4915687674
  C         9.6116070325        8.4958787389        8.2193207932
  C        10.1273814746        9.9215335562        8.5985172368
  N         9.2330124599       10.4742959074        9.7444346320
  C         9.8904842773       11.6842921647       10.4396561012
  O        11.3069973997        9.1913952738       11.1586743222
  O        11.9489300257        6.5282619691       10.1370784340
  C         9.8492257968        6.0268179897        8.4921076663
  O         9.9490871995        5.2035383135        9.5381000973
  O         8.5705309363        8.3897269857        7.5564151325
  O        13.8848171026        8.3639920014       11.3790594590
  O        14.4832941578        8.3138890643        6.1539549551
  O        16.2808144563        8.9780478893       10.7389807750
  O        18.6432257970        9.6756359851        9.9302313801
  N         8.9677139591        5.6681288598        7.5520111403
  C         7.7475302812       10.8101949978        9.3897876721
  H        16.9580676857        9.5773814643        5.0017442868
  H        19.3629703620        9.9820508500        5.4471515640
  H         9.8049236553       10.6166686979        7.7553373684
  H        14.9716356692        7.5327097628        6.5448728923
  H        14.3759840771       11.0708069101        8.1557256279
  H        12.2242681661       10.7222140129        7.0108274332
  H        12.4089056102        9.0630354911        7.0520027778
  H        17.9043649796        9.3726141015       10.4756983849
  H        14.8596970696        8.3778284229       11.4354965948
  H         7.1180912423       10.4563133693       10.2029050014
  H         7.6647912295       11.8689236657        9.0001488910
  H         7.4834346309       10.2346334016        8.5055527330
  H        10.8301965539       11.2626869531       10.8890860347
  H        10.0724576334       12.4277970672        9.6433157301
  H         9.1501605820       12.0690280808       11.1611636321
  H         8.5168940252        4.7593792170        7.6205049049
  H         8.6293851185        6.4342127148        6.8561305847
  H        11.5073665303        8.4621026301       11.8074615059
  H        11.8723299149       10.9363890650        9.4662430514
  C        14.5944944862       10.5862163116        5.5598561256
  H        20.1815562209       10.0855754370        7.8590223555
  H        10.8147288163        5.6388410632       10.0550617537
  H        15.1886754973       10.4812112925        4.6504030923
  H        13.5584561655       10.5738091917        5.2877874702
  H        14.8304724606       11.6325600521        5.9634914663
  H         9.2468755256        9.7842492441       10.4718487752
      57
 i =      640, time =      320.000, E =      -287.9701166075
  C        17.2910511722        9.5956761314        6.0263991046
  C        16.3518752903        9.5725892350        7.0469930501
  C        16.7982019076        9.4862996831        8.3944533920
  C        18.2166765031        9.6761875948        8.6335764882
  C        19.1490971389        9.8800823122        7.6162036665
  C        18.7035569333        9.8170996285        6.2605069863
  C        15.8620967744        9.2089271852        9.5287124063
  C        14.4209838341        9.2380588774        9.2571973174
  C        14.0556239931       10.0132772117        7.9721920220
  C        14.8837665278        9.5713140258        6.7012714541
  C        13.5084419027        8.9088303408       10.1732971258
  C        11.9940002283        8.8929418605        9.9191819977
  C        11.6739964358        9.9893416703        8.9336491862
  C        12.5501658546        9.9191184769        7.6646960843
  C        11.5011087290        7.5161189679        9.4980863709
  C        10.4543975527        7.3762318039        8.4919227877
  C         9.6144055893        8.4968301691        8.2219941189
  C        10.1274367831        9.9216141642        8.5998822918
  N         9.2350421426       10.4756067751        9.7444848277
  C         9.8873922815       11.6855657422       10.4403496481
  O        11.3063924218        9.1901938402       11.1573343448
  O        11.9457710086        6.5313989113       10.1391161856
  C         9.8508663739        6.0281714752        8.4935963888
  O         9.9504149862        5.2021241235        9.5354851905
  O         8.5677615356        8.3878499508        7.5505211862
  O        13.8864981917        8.3650350499       11.3806428624
  O        14.4840461738        8.3106874730        6.1532037541
  O        16.2827170782        8.9779505201       10.7403195759
  O        18.6457060720        9.6761019865        9.9314312428
  N         8.9671841552        5.6707646612        7.5492334179
  C         7.7460226020       10.8136047244        9.3913035433
  H        16.9567406809        9.5768293354        4.9992757809
  H        19.3588128090        9.9677349960        5.4468902380
  H         9.8079589182       10.6100593275        7.7630237099
  H        14.9748742732        7.5375118110        6.5334592016
  H        14.3760195070       11.0837589980        8.1497676640
  H        12.2241244240       10.7262341437        7.0073227801
  H        12.4199275370        9.0519290400        7.0622540575
  H        17.9244497722        9.3790644432       10.4714501730
  H        14.8628234415        8.3837875201       11.4311134785
  H         7.1162667112       10.4495450470       10.1975559350
  H         7.6635119594       11.8724383800        9.0141734501
  H         7.4949970849       10.2453559795        8.4960731489
  H        10.8289431359       11.2587904624       10.8806251989
  H        10.0624159621       12.4277269638        9.6374901568
  H         9.1573028834       12.0816065745       11.1695003543
  H         8.5251531695        4.7631366264        7.6300376684
  H         8.6470316129        6.4175033236        6.8442930224
  H        11.5166885667        8.4599326097       11.8113492835
  H        11.8703150208       10.9367162329        9.4614498318
  C        14.5957376834       10.5892838418        5.5613254841
  H        20.1799016364       10.0851853361        7.8549927417
  H        10.8037830583        5.6402021883       10.0636954142
  H        15.1733061598       10.4715930038        4.6535198485
  H        13.5689596597       10.5757490705        5.2843902755
  H        14.8267947925       11.6123879177        5.9531967493
  H         9.2334684047        9.7874345694       10.4793888355
      57
 i =      641, time =      320.500, E =      -287.9697701253
  C        17.2891928017        9.5990478333        6.0297438165
  C        16.3507074905        9.5716972958        7.0454605261
  C        16.7966415590        9.4895144441        8.3927035981
  C        18.2190282375        9.6789808395        8.6352854342
  C        19.1458518629        9.8792800706        7.6123300729
  C        18.7049958913        9.8139947097        6.2570624673
  C        15.8643209852        9.2076700071        9.5278819628
  C        14.4179845683        9.2349071820        9.2549951458
  C        14.0559665446       10.0140860125        7.9700352914
  C        14.8831816296        9.5716596312        6.6997936520
  C        13.5063841249        8.9101008207       10.1741954228
  C        11.9925121265        8.8914160266        9.9201633877
  C        11.6756364370        9.9889552271        8.9331452655
  C        12.5493147200        9.9169110209        7.6631312084
  C        11.5043459389        7.5193284982        9.4985539020
  C        10.4561828441        7.3710632975        8.4925347498
  C         9.6172724736        8.4978032493        8.2245233716
  C        10.1273990804        9.9218494959        8.6011546186
  N         9.2370203178       10.4771995722        9.7445510562
  C         9.8842901884       11.6867380775       10.4409404829
  O        11.3058008320        9.1888531398       11.1560968705
  O        11.9425628346        6.5345032592       10.1412407664
  C         9.8524218621        6.0294130632        8.4950831748
  O         9.9518055046        5.2009196347        9.5327977195
  O         8.5649206718        8.3860426490        7.5446142175
  O        13.8878531641        8.3661379037       11.3821256774
  O        14.4847888799        8.3072967603        6.1524997398
  O        16.2846136258        8.9778725302       10.7414253433
  O        18.6485170701        9.6766540834        9.9323319585
  N         8.9667138677        5.6736916893        7.5462897519
  C         7.7447569131       10.8170376143        9.3925242824
  H        16.9552622583        9.5762167173        4.9963625070
  H        19.3565169066        9.9534643176        5.4445647860
  H         9.8127930424       10.6016921344        7.7717397743
  H        14.9774123625        7.5446335521        6.5217821709
  H        14.3751239255       11.0948454835        8.1435365144
  H        12.2242446508       10.7312230823        7.0036911341
  H        12.4300021906        9.0376640492        7.0719509973
  H        17.9405230819        9.3840946345       10.4704781478
  H        14.8687710292        8.3906576099       11.4263553133
  H         7.1140770148       10.4441017591       10.1929964090
  H         7.6624536974       11.8742894837        9.0310535096
  H         7.5066649219       10.2547775106        8.4863158535
  H        10.8252902237       11.2571995313       10.8722669899
  H        10.0525884986       12.4273635761        9.6327960303
  H         9.1654647915       12.0937952003       11.1776514120
  H         8.5328303596        4.7665967366        7.6394811491
  H         8.6660223875        6.3975096929        6.8356339183
  H        11.5261201981        8.4597301168       11.8135477814
  H        11.8687047106       10.9366480233        9.4555409286
  C        14.5971489947       10.5925911594        5.5630738607
  H        20.1788592648       10.0847687364        7.8513767670
  H        10.7923662663        5.6401173038       10.0710990376
  H        15.1586275459       10.4609624046        4.6562408291
  H        13.5768094973       10.5773840594        5.2803336323
  H        14.8227000890       11.5908577961        5.9420896946
  H         9.2199004627        9.7884560107       10.4883392733
      57
 i =      642, time =      321.000, E =      -287.9689101019
  C        17.2876937326        9.6025710843        6.0329774832
  C        16.3496103403        9.5707191337        7.0440048813
  C        16.7951422236        9.4927751093        8.3910786097
  C        18.2211787907        9.6817061952        8.6372753849
  C        19.1425012532        9.8784795345        7.6081122799
  C        18.7059224723        9.8107752301        6.2541707635
  C        15.8666650458        9.2064226400        9.5272049594
  C        14.4152506626        9.2320711628        9.2523374670
  C        14.0563268322       10.0149498424        7.9679071849
  C        14.8825879097        9.5720728363        6.6982320217
  C        13.5043181584        8.9109805718       10.1754812182
  C        11.9912925192        8.8899524247        9.9212542507
  C        11.6770138929        9.9885711370        8.9325514093
  C        12.5484813324        9.9149326679        7.6616543023
  C        11.5074722871        7.5224790887        9.4988536759
  C        10.4580616447        7.3658389255        8.4933914020
  C         9.6201101941        8.4987536788        8.2268431593
  C        10.1272911983        9.9221946339        8.6023785141
  N         9.2389033989       10.4790393071        9.7446931222
  C         9.8811910375       11.6878238901       10.4414095195
  O        11.3052246594        9.1873637752       11.1549857930
  O        11.9393247159        6.5375633853       10.1434558866
  C         9.8538820466        6.0305310271        8.4965196454
  O         9.9532405443        5.1999205236        9.5300547797
  O         8.5620936844        8.3843120094        7.5387603851
  O        13.8888991942        8.3673029478       11.3834971553
  O        14.4854828743        8.3037934635        6.1518161275
  O        16.2864916730        8.9778173490       10.7422816056
  O        18.6517372252        9.6773246772        9.9328662569
  N         8.9663673233        5.6768550539        7.5432773772
  C         7.7437506567       10.8204490271        9.3934278409
  H        16.9537454900        9.5755740988        4.9934766939
  H        19.3563895058        9.9393505215        5.4398300724
  H         9.8191829127       10.5920727718        7.7808821677
  H        14.9798319850        7.5531578163        6.5103389305
  H        14.3732019316       11.1034809912        8.1370596540
  H        12.2247043322       10.7366280404        7.0001413622
  H        12.4390161534        9.0205767499        7.0810656103
  H        17.9513012785        9.3871862091       10.4737067678
  H        14.8771891178        8.3984107037       11.4212430639
  H         7.1114987977       10.4399114039       10.1892486157
  H         7.6615701808       11.8748378313        9.0505738100
  H         7.5183255822       10.2630137277        8.4765097216
  H        10.8194591357       11.2579635876       10.8641474769
  H        10.0430695128       12.4266654155        9.6293743999
  H         9.1745857630       12.1053601643       11.1854597753
  H         8.5396800733        4.7694866195        7.6486755715
  H         8.6858489798        6.3751347154        6.8294286833
  H        11.5355280160        8.4617329194       11.8138536876
  H        11.8675828236       10.9363313015        9.4486756444
  C        14.5986871623       10.5959728142        5.5650744992
  H        20.1782834367       10.0842750438        7.8481347618
  H        10.7805954820        5.6386032469       10.0771792844
  H        15.1451792801       10.4493148335        4.6580387038
  H        13.5814492450       10.5786806972        5.2756394061
  H        14.8186936736       11.5698978652        5.9309001557
  H         9.2063812546        9.7877601408       10.4980614930
      57
 i =      643, time =      321.500, E =      -287.9674190851
  C        17.2865678580        9.6062158094        6.0360063864
  C        16.3485794796        9.5696712969        7.0426558687
  C        16.7937392251        9.4960584012        8.3896137007
  C        18.2230798693        9.6843447988        8.6395088932
  C        19.1391106640        9.8776922149        7.6036032700
  C        18.7063071400        9.8074589086        6.2518524844
  C        15.8690861219        9.2051943181        9.5266850797
  C        14.4128205136        9.2295715914        9.2492546767
  C        14.0566996926       10.0158836545        7.9658259062
  C        14.8819843420        9.5725398495        6.6965948566
  C        13.5022694934        8.9114619304       10.1771401548
  C        11.9903604019        8.8885927702        9.9224399878
  C        11.6781118653        9.9881748186        8.9318650913
  C        12.5476681123        9.9131842190        7.6602379689
  C        11.5104480470        7.5255155955        9.4989794655
  C        10.4600168628        7.3606558040        8.4944722000
  C         9.6228210990        8.4996353283        8.2288891388
  C        10.1271417185        9.9225938840        8.6036056873
  N         9.2406431435       10.4810744366        9.7449771878
  C         9.8781061195       11.6888370644       10.4417362611
  O        11.3046641371        9.1857333255       11.1540161096
  O        11.9360847504        6.5405616429       10.1457580293
  C         9.8552366819        6.0315142153        8.4978543938
  O         9.9546954113        5.1991208816        9.5272795544
  O         8.5593679538        8.3826698167        7.5330378060
  O        13.8896692507        8.3685293934       11.3847470580
  O        14.4860797447        8.3002754230        6.1511241658
  O        16.2883356145        8.9777870301       10.7428774453
  O        18.6553879783        9.6781237469        9.9330025042
  N         8.9662081650        5.6801607362        7.5403268825
  C         7.7430178200       10.8237711971        9.3939990725
  H        16.9523084843        9.5749382823        4.9910835432
  H        19.3584704668        9.9254826232        5.4326803524
  H         9.8267976974       10.5818518729        7.7896967323
  H        14.9828385826        7.5619606367        6.4997155775
  H        14.3702230959       11.1092422867        8.1304064044
  H        12.2255675000       10.7418804711        6.9968798356
  H        12.4468776406        9.0013198839        7.0896861705
  H        17.9562078609        9.3881193671       10.4814717644
  H        14.8874539358        8.4069829344       11.4158068801
  H         7.1085645329       10.4369090177       10.1862814198
  H         7.6608102761       11.8745864255        9.0723836535
  H         7.5298382524       10.2702078312        8.4669513773
  H        10.8118559936       11.2610261797       10.8564670807
  H        10.0339806955       12.4256437017        9.6273050470
  H         9.1845276245       12.1160665377       11.1927799915
  H         8.5455117877        4.7716486594        7.6574326580
  H         8.7058645328        6.3516318774        6.8246010034
  H        11.5448009296        8.4659673187       11.8122537150
  H        11.8670256380       10.9359514466        9.4410680344
  C        14.6002819953       10.5992255462        5.5672672985
  H        20.1779746376       10.0836454461        7.8452131120
  H        10.7686483546        5.6357191476       10.0818818941
  H        15.1334233681       10.4367025145        4.6585105292
  H        13.5826526376       10.5796156293        5.2704235015
  H        14.8153637651       11.5517948738        5.9204860649
  H         9.1931836293        9.7859238601       10.5077659459
      57
 i =      644, time =      322.000, E =      -287.9652679237
  C        17.2858163733        9.6099600480        6.0387554935
  C        16.3476081780        9.5685682510        7.0414353223
  C        16.7924597994        9.4993497358        8.3883388985
  C        18.2246962266        9.6868871639        8.6419516875
  C        19.1357361460        9.8769270166        7.5988520833
  C        18.7061535980        9.8040597719        6.2500847133
  C        15.8715458045        9.2039930223        9.5263123911
  C        14.4107168305        9.2274143701        9.2457816714
  C        14.0570765293       10.0168908898        7.9637999578
  C        14.8813684043        9.5730479881        6.6948876202
  C        13.5002624190        8.9115464545       10.1791509385
  C        11.9897263957        8.8873735318        9.9237070253
  C        11.6789216651        9.9877498483        8.9310834845
  C        12.5468738535        9.9116389961        7.6588449967
  C        11.5132464250        7.5283919504        9.4989307922
  C        10.4620345257        7.3555948508        8.4957544223
  C         9.6253253672        8.5004066071        8.2306123164
  C        10.1269823552        9.9229861651        8.6048979921
  N         9.2421983114       10.4832537500        9.7454682847
  C         9.8750285708       11.6897957456       10.4419023039
  O        11.3041141932        9.1839779155       11.1531875323
  O        11.9328616752        6.5434910752       10.1481487862
  C         9.8564837361        6.0323581525        8.4990417755
  O         9.9561465763        5.1985080988        9.5244860829
  O         8.5568145713        8.3811239786        7.5275025769
  O        13.8902115698        8.3698197737       11.3858696638
  O        14.4865309035        8.2968343528        6.1503938240
  O        16.2901370877        8.9777819564       10.7432121697
  O        18.6594413344        9.6790381167        9.9327570069
  N         8.9662933992        5.6834967702        7.5375819687
  C         7.7425637549       10.8269360345        9.3942352541
  H        16.9510532101        9.5743471216        4.9895801514
  H        19.3625247740        9.9118601863        5.4234347668
  H         9.8352748919       10.5717310009        7.7973782447
  H        14.9871928536        7.5698955313        6.4904586435
  H        14.3662108420       11.1119268013        8.1236500637
  H        12.2268784664       10.7464688484        6.9940686448
  H        12.4535564446        8.9806992194        7.0980213940
  H        17.9555926906        9.3870582313       10.4933902047
  H        14.8988132915        8.4163144674       11.4100678533
  H         7.1053447706       10.4350159574       10.1839973410
  H         7.6601164703       11.8741491792        9.0961232421
  H         7.5410948940       10.2765591611        8.4579233525
  H        10.8030245145       11.2662324648       10.8494381702
  H        10.0254152283       12.4243600658        9.6265823488
  H         9.1951252766       12.1257481183       11.1995280261
  H         8.5502370095        4.7730727378        7.6655864555
  H         8.7254328514        6.3284188322        6.8197281526
  H        11.5539090841        8.4722621440       11.8089279109
  H        11.8670914523       10.9357121066        9.4329351902
  C        14.6018493492       10.6021457147        5.5695725854
  H        20.1777029219       10.0828159973        7.8425332450
  H        10.7567011803        5.6315586641       10.0852301663
  H        15.1236351333       10.4231873804        4.6574485670
  H        13.5805667023       10.5801893748        5.2648740205
  H        14.8132992183       11.5388284770        5.9116715497
  H         9.1805593839        9.7835569334       10.5166718691
      57
 i =      645, time =      322.500, E =      -287.9628532392
  C        17.2854310608        9.6137919728        6.0411706440
  C        16.3466885013        9.5674214888        7.0403575368
  C        16.7913232805        9.5026440970        8.3872796194
  C        18.2260041227        9.6893329896        8.6445747835
  C        19.1324207337        9.8761897071        7.5938995234
  C        18.7054907417        9.8005849859        6.2488099016
  C        15.8740120810        9.2028253228        9.5260653119
  C        14.4089490180        9.2255933155        9.2419528437
  C        14.0574458043       10.0179642159        7.9618284620
  C        14.8807363365        9.5735865074        6.6931126070
  C        13.4983192314        8.9112414865       10.1814889516
  C        11.9893950095        8.8863256670        9.9250441176
  C        11.6794409440        9.9872794096        8.9302032587
  C        12.5460952710        9.9102493382        7.6574346534
  C        11.5158531819        7.5310717705        9.4987110292
  C        10.4641046690        7.3507190481        8.4972141820
  C         9.6275612459        8.5010308806        8.2319788803
  C        10.1268447929        9.9233105262        8.6063222026
  N         9.2435350901       10.4855336984        9.7462251342
  C         9.8719343151       11.6907210248       10.4418909367
  O        11.3035642768        9.1821198952       11.1524859378
  O        11.9296641348        6.5463552681       10.1506392791
  C         9.8576304128        6.0330630650        8.5000421416
  O         9.9575710553        5.1980646993        9.5216785034
  O         8.5544873818        8.3796791193        7.5221880614
  O        13.8905808380        8.3711807033       11.3868640333
  O        14.4867941273        8.2935417027        6.1495980689
  O        16.2918950336        8.9778012289       10.7432925705
  O        18.6638322474        9.6800363064        9.9321858465
  N         8.9666703473        5.6867459710        7.5351896318
  C         7.7423882303       10.8298802686        9.3941428906
  H        16.9500571931        9.5738376215        4.9892681452
  H        19.3681030787        9.8984129190        5.4126659205
  H         9.8442600409       10.5623991939        7.8031364910
  H        14.9935980033        7.5759792715        6.4829991517
  H        14.3612297578       11.1115287972        8.1168629508
  H        12.2286582833       10.7499684999        6.9918123623
  H        12.4590654220        8.9595688094        7.1063441394
  H        17.9505475618        9.3844763970       10.5084824129
  H        14.9105056863        8.4263565966       11.4040426738
  H         7.1019365471       10.4341481556       10.1822510263
  H         7.6594294058       11.8741957782        9.1214644291
  H         7.5520174634       10.2823004211        8.4496682272
  H        10.7936048377       11.2733591239       10.8432777519
  H        10.0174366244       12.4229207017        9.6271273497
  H         9.2061989796       12.1343047634       11.2056808987
  H         8.5538558284        4.7738771945        7.6729936438
  H         8.7439990135        6.3069297701        6.8131763613
  H        11.5629089568        8.4802811832       11.8042244813
  H        11.8678217516       10.9358143006        9.4244755695
  C        14.6033036815       10.6045589763        5.5719033828
  H        20.1772362245       10.0817217928        7.8400005379
  H        10.7449296052        5.6262385926       10.0873166124
  H        15.1159032380       10.4088449399        4.6548587541
  H        13.5756410954       10.5804274788        5.2592350925
  H        14.8130060286       11.5329169068        5.9051086622
  H         9.1687255462        9.7812200125       10.5240929673
      57
 i =      646, time =      323.000, E =      -287.9608557801
  C        17.2853968028        9.6177341858        6.0432310808
  C        16.3458068875        9.5662321514        7.0394241237
  C        16.7903359378        9.5059659698        8.3864521824
  C        18.2269961461        9.6917047908        8.6473727255
  C        19.1291731067        9.8754784260        7.5887450092
  C        18.7043565089        9.7970112385        6.2479417330
  C        15.8764750015        9.2016893961        9.5259124648
  C        14.4075066118        9.2240835526        9.2377739045
  C        14.0577953288       10.0190927500        7.9598901980
  C        14.8800794185        9.5741502925        6.6912577605
  C        13.4964485438        8.9105534555       10.1841446744
  C        11.9893664323        8.8854696877        9.9264514544
  C        11.6796735350        9.9867446086        8.9292148671
  C        12.5453234272        9.9089455416        7.6559589594
  C        11.5182794912        7.5335434638        9.4983238054
  C        10.4662348075        7.3460456112        8.4988390747
  C         9.6294955154        8.5014788971        8.2329729315
  C        10.1267570501        9.9235134959        8.6079525868
  N         9.2446338485       10.4878967316        9.7473035127
  C         9.8687656041       11.6916411452       10.4416859245
  O        11.3029949445        9.1801741121       11.1518815345
  O        11.9264723187        6.5491841376       10.1532643720
  C         9.8586971757        6.0336367486        8.5008261996
  O         9.9589557077        5.1977673460        9.5188336272
  O         8.5524119664        8.3783289365        7.5170756321
  O        13.8908331780        8.3726317849       11.3877384732
  O        14.4868414910        8.2904181412        6.1487120902
  O        16.2936256442        8.9778433034       10.7431295641
  O        18.6685085218        9.6810843657        9.9313624821
  N         8.9673767531        5.6898229261        7.5332712390
  C         7.7424883038       10.8325673023        9.3937320173
  H        16.9493645242        9.5734421000        4.9903455410
  H        19.3746635703        9.8849429582        5.4010300776
  H         9.8535010672       10.5544130320        7.8062969898
  H        15.0026238313        7.5795990166        6.4775459697
  H        14.3553419487       11.1082010301        8.1100739009
  H        12.2309170337       10.7520681682        6.9901419416
  H        12.4634718775        8.9386196045        7.1149937777
  H        17.9425036643        9.3809887342       10.5255392505
  H        14.9219141974        8.4371405430       11.3977096602
  H         7.0984304406       10.4342189326       10.1808593302
  H         7.6586883281       11.8753930240        9.1483089454
  H         7.5626174463       10.2877122902        8.4423256072
  H        10.7842362074       11.2821946584       10.8381681818
  H        10.0100351250       12.4214617234        9.6288090182
  H         9.2176307638       12.1417420697       11.2113073941
  H         8.5564529811        4.7742777058        7.6795745353
  H         8.7612841856        6.2882748969        6.8032895124
  H        11.5719984408        8.4896123983       11.7985999173
  H        11.8692502770       10.9364400770        9.4158011515
  C        14.6045795870       10.6063649241        5.5741946756
  H        20.1763581562       10.0802919471        7.8374970000
  H        10.7334433024        5.6198531778       10.0883020269
  H        15.1101162511       10.3936770667        4.6509234901
  H        13.5684858776       10.5803781651        5.2537503686
  H        14.8148257325       11.5352327564        5.9011102108
  H         9.1577886886        9.7793629253       10.5295232209
      57
 i =      647, time =      323.500, E =      -287.9598902139
  C        17.2856978527        9.6217492236        6.0448946699
  C        16.3449666385        9.5650195668        7.0386491651
  C        16.7895175498        9.5092886901        8.3858871395
  C        18.2276520746        9.6939889790        8.6502969346
  C        19.1260464892        9.8748011598        7.5834691862
  C        18.7028119214        9.7933690075        6.2474005202
  C        15.8788868962        9.2006029877        9.5258193332
  C        14.4063999300        9.2228833375        9.2333179778
  C        14.0581035876       10.0202351370        7.9579916197
  C        14.8793999060        9.5747264751        6.6893412553
  C        13.4946914760        8.9094989434       10.1870636777
  C        11.9896417916        8.8848389515        9.9279073355
  C        11.6796198543        9.9861380319        8.9281257252
  C        12.5445631803        9.9076733183        7.6544008795
  C        11.5205001488        7.5357572277        9.4977796527
  C        10.4683987584        7.3416631582        8.5005899572
  C         9.6310706555        8.5017153974        8.2335669207
  C        10.1267433696        9.9235487162        8.6098263366
  N         9.2454596737       10.4902965100        9.7487327458
  C         9.8655104417       11.6925678832       10.4412747396
  O        11.3023915107        9.1781922308       11.1513466201
  O        11.9233156934        6.5519641288       10.1560208209
  C         9.8596919715        6.0340776339        8.5013531547
  O         9.9602621448        5.1975965147        9.5159700613
  O         8.5506413293        8.3770901381        7.5122230366
  O        13.8910154331        8.3741713708       11.3884864425
  O        14.4866621801        8.2875034487        6.1477373861
  O        16.2953195754        8.9779055840       10.7427374902
  O        18.6733414119        9.6821304224        9.9303776672
  N         8.9684233154        5.6926178685        7.5319514408
  C         7.7428605623       10.8349252917        9.3930200930
  H        16.9490041479        9.5731981989        4.9928913018
  H        19.3815013350        9.8714691269        5.3894442549
  H         9.8626589694       10.5483369053        7.8062783418
  H        15.0144096263        7.5805262655        6.4741903991
  H        14.3487356355       11.1022926383        8.1034333324
  H        12.2336037685       10.7525060720        6.9890594056
  H        12.4667688722        8.9188304224        7.1241374243
  H        17.9330521977        9.3772823157       10.5430025143
  H        14.9323294128        8.4485250252       11.3911623017
  H         7.0949842014       10.4351448271       10.1796536592
  H         7.6578531051       11.8783189601        9.1761868123
  H         7.5727311167       10.2929779184        8.4361075412
  H        10.7757441212       11.2923688025       10.8343813412
  H        10.0033146438       12.4201788002        9.6314257070
  H         9.2290958205       12.1479720195       11.2164208773
  H         8.5581006898        4.7745294610        7.6851476044
  H         8.7769326845        6.2734747658        6.7889085531
  H        11.5812950521        8.4995893467       11.7927180631
  H        11.8713758447       10.9377270058        9.4071361146
  C        14.6056093500       10.6075112582        5.5763599037
  H        20.1749002636       10.0784827078        7.8349471804
  H        10.7225751924        5.6126162397       10.0883756934
  H        15.1061575202       10.3779722526        4.6460455911
  H        13.5599243490       10.5801065260        5.2487741496
  H        14.8188488101       11.5459492907        5.8996854290
  H         9.1480155679        9.7783547905       10.5325039151
      57
 i =      648, time =      324.000, E =      -287.9598875740
  C        17.2863067682        9.6257707681        6.0461289863
  C        16.3441792944        9.5638119842        7.0380461505
  C        16.7888876581        9.5125627175        8.3856128286
  C        18.2279584503        9.6961589508        8.6532749939
  C        19.1231058645        9.8741683677        7.5781935752
  C        18.7009386999        9.7897134894        6.2471031624
  C        15.8811854682        9.1995916886        9.5257471459
  C        14.4056371868        9.2219913631        9.2286981784
  C        14.0583444280       10.0213288869        7.9561493552
  C        14.8787062950        9.5752987375        6.6873977958
  C        13.4931010769        8.9081109406       10.1901607877
  C        11.9902130040        8.8844643161        9.9293786311
  C        11.6792885037        9.9854629945        8.9269557002
  C        12.5438263596        9.9063855485        7.6527665205
  C        11.5224805146        7.5376554791        9.4970977853
  C        10.4705537990        7.3376817858        8.5024119039
  C         9.6322331569        8.5017102763        8.2337423075
  C        10.1268184099        9.9233903274        8.6119411541
  N         9.2459817740       10.4926777558        9.7505120784
  C         9.8621833995       11.6935026724       10.4406553576
  O        11.3017411133        9.1762438858       11.1508512669
  O        11.9202447824        6.5546632341       10.1588845243
  C         9.8606205211        6.0343841965        8.5015866928
  O         9.9614421203        5.1975298460        9.5131246442
  O         8.5492287430        8.3759866160        7.5077128335
  O        13.8911677450        8.3757856174       11.3890983471
  O        14.4862739910        8.2848206108        6.1466972217
  O        16.2969575187        8.9779843321       10.7421391844
  O        18.6781750765        9.6831207389        9.9293250943
  N         8.9697857760        5.6950510277        7.5312964015
  C         7.7434932512       10.8368893158        9.3920372407
  H        16.9489708671        9.5731389390        4.9968203509
  H        19.3878673599        9.8581216483        5.3788925154
  H         9.8714188246       10.5445384870        7.8028194712
  H        15.0285924765        7.5790774799        6.4727756222
  H        14.3416960133       11.0944035410        8.0971490404
  H        12.2366112923       10.7511479992        6.9885022343
  H        12.4689468856        8.9011957921        7.1338057561
  H        17.9236879907        9.3739933437       10.5593084970
  H        14.9411095284        8.4602687619       11.3845633555
  H         7.0917795847       10.4368120938       10.1784755674
  H         7.6569068930       11.8833304330        9.2044611171
  H         7.5821269631       10.2982247868        8.4311840593
  H        10.7689669496       11.3034127447       10.8321668626
  H         9.9974044719       12.4192992531        9.6346986930
  H         9.2401665444       12.1529142745       11.2210395427
  H         8.5588944992        4.7748944301        7.6895282130
  H         8.7907632551        6.2629580265        6.7697728026
  H        11.5908942350        8.5094049312       11.7873609054
  H        11.8741489727       10.9397345315        9.3987332630
  C        14.6063477106       10.6080373860        5.5783210912
  H        20.1727682712       10.0762806793        7.8323029338
  H        10.7127589803        5.6048326880       10.0877878243
  H        15.1038288427       10.3621873037        4.6407934140
  H        13.5508907164       10.5796957425        5.2446809810
  H        14.8248414899       11.5639207934        5.9004248746
  H         9.1396927505        9.7784262679       10.5327693302
      57
 i =      649, time =      324.500, E =      -287.9601109452
  C        17.2872046880        9.6298392244        6.0469546138
  C        16.3434380143        9.5626056900        7.0376072318
  C        16.7884437280        9.5158260891        8.3856435961
  C        18.2279201674        9.6982483427        8.6563110255
  C        19.1203269959        9.8735713833        7.5729013540
  C        18.6987711476        9.7860012418        6.2469609363
  C        15.8833728490        9.1986538400        9.5256540021
  C        14.4051981629        9.2213764173        9.2239102579
  C        14.0584965345       10.0223294439        7.9543285878
  C        14.8779900709        9.5758667982        6.6854130446
  C        13.4916864456        8.9063928907       10.1934252425
  C        11.9910809499        8.8843592564        9.9308706935
  C        11.6786862324        9.9847122435        8.9256982147
  C        12.5431067384        9.9050035552        7.6510316362
  C        11.5242442169        7.5392396042        9.4962828086
  C        10.4727135558        7.3340958573        8.5042951448
  C         9.6329740307        8.5014406274        8.2334977076
  C        10.1269877791        9.9230327676        8.6143194536
  N         9.2461935917       10.4950575391        9.7526681770
  C         9.8587207514       11.6944661325       10.4398184256
  O        11.3010133147        9.1743448567       11.1503522236
  O        11.9172273398        6.5573212565       10.1619061733
  C         9.8615186750        6.0345646673        8.5015055737
  O         9.9624777685        5.1975411214        9.5102576695
  O         8.5481788093        8.3750109937        7.5034995109
  O        13.8913270932        8.3775020409       11.3895839189
  O        14.4857087245        8.2822906118        6.1456002026
  O        16.2985648431        8.9780775402       10.7413448684
  O        18.6829982868        9.6840376763        9.9282580074
  N         8.9714518948        5.6971630225        7.5312742040
  C         7.7443868983       10.8384770280        9.3907933634
  H        16.9492225246        9.5732877156        5.0020120110
  H        19.3932576183        9.8446977428        5.3699726410
  H         9.8798052196       10.5430004316        7.7959458095
  H        15.0448125734        7.5759821098        6.4728867654
  H        14.3343600042       11.0851024122        8.0912675546
  H        12.2398790352       10.7479530205        6.9883252219
  H        12.4700695888        8.8860732298        7.1442025180
  H        17.9153625586        9.3715365168       10.5735862608
  H        14.9480026775        8.4724268099       11.3779199943
  H         7.0888998112       10.4391279479       10.1771531302
  H         7.6558304902       11.8906398739        9.2332788715
  H         7.5908296166       10.3036881382        8.4274993160
  H        10.7644236866       11.3151706356       10.8316364823
  H         9.9922532034       12.4190321572        9.6384008551
  H         9.2507027762       12.1566632027       11.2253340112
  H         8.5589643068        4.7756103129        7.6926917177
  H         8.8032196335        6.2561400159        6.7460759556
  H        11.6011584446        8.5185402423       11.7831509245
  H        11.8775615680       10.9424948038        9.3905804557
  C        14.6067972170       10.6080745092        5.5800748271
  H        20.1698861421       10.0736331913        7.8294608280
  H        10.7041765229        5.5966279938       10.0868132210
  H        15.1028070099       10.3463957503        4.6356527208
  H        13.5420367131       10.5792254156        5.2416939261
  H        14.8324961422       11.5875234947        5.9026388432
  H         9.1328297468        9.7796554275       10.5302807026
      57
 i =      650, time =      325.000, E =      -287.9595919224
  C        17.2883611654        9.6339332200        6.0473853250
  C        16.3427513579        9.5614158455        7.0373317918
  C        16.7881911316        9.5190663921        8.3859955631
  C        18.2275412980        9.7002580898        8.6593611650
  C        19.1177226760        9.8730096659        7.5676584455
  C        18.6963664630        9.7822432839        6.2468996083
  C        15.8854174431        9.1978037458        9.5255003753
  C        14.4050724821        9.2210202589        9.2190227019
  C        14.0585328024       10.0231649657        7.9525215431
  C        14.8772544123        9.5764223178        6.6834043655
  C        13.4904815005        8.9043713053       10.1967939272
  C        11.9922365665        8.8845394393        9.9323659700
  C        11.6778271692        9.9838954640        8.9243679417
  C        12.5424110635        9.9034722564        7.6492086143
  C        11.5257854103        7.5404857297        9.4953509090
  C        10.4748577807        7.3309573665        8.5062014456
  C         9.6332727322        8.5008868907        8.2328329101
  C        10.1272470429        9.9224938649        8.6169230132
  N         9.2460861579       10.4974253745        9.7551865653
  C         9.8551243537       11.6954582616       10.4387715272
  O        11.3001890034        9.1725336185       11.1498199075
  O        11.9142787673        6.5599347619       10.1650915479
  C         9.8624111219        6.0346224518        8.5010899308
  O         9.9633324144        5.1976054406        9.5073728359
  O         8.5475135059        8.3741725552        7.4996043942
  O        13.8915208901        8.3793229285       11.3899441165
  O        14.4850187971        8.2798595535        6.1444773655
  O        16.3001413725        8.9781820461       10.7403726156
  O        18.6877423034        9.6848575050        9.9272315561
  N         8.9733762098        5.6989975617        7.5317995189
  C         7.7455322840       10.8397035970        9.3893156003
  H        16.9496876447        9.5736630162        5.0081741046
  H        19.3971686082        9.8312227284        5.3633154741
  H         9.8878011537       10.5435197363        7.7860632491
  H        15.0622613779        7.5722386969        6.4740166498
  H        14.3269974675       11.0752048692        8.0859402754
  H        12.2432740754       10.7429960052        6.9883349817
  H        12.4701633460        8.8739477656        7.1553074980
  H        17.9088892677        9.3702523981       10.5849696088
  H        14.9527445626        8.4848652359       11.3713577796
  H         7.0864611006       10.4419597350       10.1755575341
  H         7.6546428851       11.9001030585        9.2623929642
  H         7.5987166373       10.3094862948        8.4249938822
  H        10.7625548297       11.3273814873       10.8328554571
  H         9.9878873725       12.4195979805        9.6422466666
  H         9.2603888417       12.1592531337       11.2294167022
  H         8.5584160196        4.7768556317        7.6945736969
  H         8.8146791777        6.2520879968        6.7190997388
  H        11.6122812014        8.5264406093       11.7806954171
  H        11.8815410815       10.9459366815        9.3827557289
  C        14.6069660824       10.6077809292        5.5815993166
  H        20.1662786052       10.0705344986        7.8263735143
  H        10.6971685128        5.5882556363       10.0857447171
  H        15.1027965053       10.3309313804        4.6311899362
  H        13.5340617430       10.5787815503        5.2400578901
  H        14.8413020314       11.6144228800        5.9055176641
  H         9.1275280249        9.7819802476       10.5251711099
      57
 i =      651, time =      325.500, E =      -287.9578954457
  C        17.2897334208        9.6380048616        6.0474470754
  C        16.3421348290        9.5602654073        7.0372176355
  C        16.7881332842        9.5222505497        8.3866760907
  C        18.2268353439        9.7021776285        8.6623594263
  C        19.1153125789        9.8724843745        7.5625651486
  C        18.6937923607        9.7784738545        6.2468568386
  C        15.8872778547        9.1970602344        9.5252514024
  C        14.4052459186        9.2209036870        9.2141371493
  C        14.0584262310       10.0237530658        7.9507312167
  C        14.8765082714        9.5769541729        6.6814037321
  C        13.4895252431        8.9020906337       10.2001767738
  C        11.9936591410        8.8850124194        9.9338371086
  C        11.6767359016        9.9830346076        8.9229917341
  C        12.5417515991        9.9017533771        7.6473332175
  C        11.5270917946        7.5413700057        9.4943262299
  C        10.4769516970        7.3283295957        8.5080785822
  C         9.6331168977        8.5000399139        8.2317608218
  C        10.1275823083        9.9218138643        8.6196705970
  N         9.2456604793       10.4997649035        9.7580190494
  C         9.8514393094       11.6964665411       10.4375398681
  O        11.2992597218        9.1708465604       11.1492403284
  O        11.9114330225        6.5624817037       10.1684232888
  C         9.8633209872        6.0345610920        8.5003309729
  O         9.9639669647        5.1976986452        9.5044938703
  O         8.5472515277        8.3734838377        7.4960684398
  O        13.8917682725        8.3812371298       11.3901802559
  O        14.4842687505        8.2774840632        6.1433692547
  O        16.3016761787        8.9782940726       10.7392463211
  O        18.6923237538        9.6855604232        9.9262940385
  N         8.9754939814        5.7006115727        7.5327358120
  C         7.7469103474       10.8406076103        9.3876467444
  H        16.9502627520        9.5742719142        5.0148674710
  H        19.3992047305        9.8178298115        5.3594177723
  H         9.8954108988       10.5456693584        7.7739497242
  H        15.0799069907        7.5689373397        6.4756084669
  H        14.3199377991       11.0656793355        8.0813487927
  H        12.2466177765       10.7364892509        6.9882855694
  H        12.4692610082        8.8651968545        7.1669484616
  H        17.9048683809        9.3703703455       10.5927846521
  H        14.9551760335        8.4973609141       11.3650575749
  H         7.0845688742       10.4451357233       10.1736028408
  H         7.6533951061       11.9112193464        9.2913887116
  H         7.6056239361       10.3156573754        8.4235313929
  H        10.7635433266       11.3397864283       10.8357599036
  H         9.9843372406       12.4211845488        9.6459371338
  H         9.2688616204       12.1607226314       11.2333770082
  H         8.5573482398        4.7787337439        7.6951397425
  H         8.8254996635        6.2496220799        6.6908398194
  H        11.6243071476        8.5327173996       11.7804080099
  H        11.8859626705       10.9498914688        9.3753473299
  C        14.6068745462       10.6073236637        5.5828704204
  H        20.1620698995       10.0670162993        7.8230331036
  H        10.6920868659        5.5800201095       10.0848654217
  H        15.1035054801       10.3162227570        4.6279479836
  H        13.5275882298       10.5784488804        5.2399632722
  H        14.8506581019       11.6420458698        5.9082569678
  H         9.1238665117        9.7851714358       10.5178091686
      57
 i =      652, time =      326.000, E =      -287.9551736949
  C        17.2912869435        9.6420465164        6.0471803391
  C        16.3415994138        9.5591657282        7.0372578476
  C        16.7882687540        9.5253774610        8.3876903635
  C        18.2258167555        9.7040169497        8.6652678843
  C        19.1130824003        9.8719895982        7.5576699396
  C        18.6910854080        9.7746895163        6.2467837842
  C        15.8889358778        9.1964326616        9.5248765189
  C        14.4057006040        9.2210026950        9.2093067363
  C        14.0581518543       10.0240201093        7.9489429821
  C        14.8757540599        9.5774575760        6.6794243408
  C        13.4888421020        8.8995783855       10.2035133352
  C        11.9953367193        8.8857816209        9.9352716339
  C        11.6754317128        9.9821491459        8.9215857727
  C        12.5411343970        9.8998022014        7.6454329760
  C        11.5281681915        7.5418876318        9.4932248918
  C        10.4789813968        7.3262373201        8.5098936450
  C         9.6325048917        8.4988908194        8.2302929039
  C        10.1279779215        9.9210389589        8.6224897955
  N         9.2449241014       10.5020922115        9.7611274186
  C         9.8476961608       11.6974842040       10.4361481375
  O        11.2982167145        9.1692850147       11.1486106960
  O        11.9086949480        6.5649633098       10.1719127681
  C         9.8642821501        6.0343852225        8.4992235471
  O         9.9643542604        5.1977999550        9.5016186911
  O         8.5473997770        8.3729472589        7.4928910563
  O        13.8920838105        8.3832498917       11.3902990240
  O        14.4835151953        8.2751029734        6.1423029904
  O        16.3031724475        8.9784111058       10.7379778464
  O        18.6967194142        9.6861419076        9.9254719828
  N         8.9777609634        5.7020844039        7.5339339482
  C         7.7485124786       10.8412640518        9.3858212188
  H        16.9508279541        9.5751172164        5.0216385611
  H        19.3991482149        9.8045374154        5.3585292347
  H         9.9027539879       10.5488959367        7.7604789807
  H        15.0969125567        7.5670299041        6.4771540645
  H        14.3134286231       11.0574046693        8.0776104738
  H        12.2497490697       10.7286774729        6.9878933277
  H        12.4673973001        8.8598973753        7.1789897473
  H        17.9036406119        9.3720134310       10.5966938997
  H        14.9553004189        8.5098102115       11.3591442455
  H         7.0832762091       10.4484968523       10.1712216065
  H         7.6521460035       11.9233537429        9.3201241589
  H         7.6114740599       10.3222536553        8.4228701186
  H        10.7672701911       11.3523354759       10.8401775935
  H         9.9815672612       12.4239392989        9.6492482184
  H         9.2758795538       12.1611418025       11.2373317747
  H         8.5558358465        4.7812927077        7.6944084628
  H         8.8361112627        6.2475351719        6.6631677365
  H        11.6372712510        8.5373335955       11.7824038882
  H        11.8907206699       10.9541660092        9.3683338448
  C        14.6065508512       10.6068486709        5.5838819500
  H        20.1574160760       10.0630938594        7.8194207679
  H        10.6891527845        5.5721198861       10.0843933286
  H        15.1046707035       10.3025246963        4.6263376576
  H        13.5230134807       10.5783000552        5.2415188517
  H        14.8600907868       11.6683308374        5.9102020920
  H         9.1218211712        9.7888802967       10.5086910043
      57
 i =      653, time =      326.500, E =      -287.9521135518
  C        17.2929762873        9.6460286544        6.0466331694
  C        16.3411608576        9.5581342005        7.0374441376
  C        16.7885936121        9.5284291543        8.3890326892
  C        18.2245090255        9.7057765339        8.6680314650
  C        19.1110229166        9.8715208540        7.5530468023
  C        18.6882883527        9.7709070336        6.2466473260
  C        15.8903673245        9.1959325047        9.5243542589
  C        14.4064149697        9.2212923507        9.2046090446
  C        14.0576896692       10.0238990985        7.9471531109
  C        14.8749986537        9.5779258238        6.6774905455
  C        13.4884572506        8.8968776521       10.2067228857
  C        11.9972463731        8.8868408764        9.9366496030
  C        11.6739430523        9.9812672300        8.9201751867
  C        12.5405689284        9.8975952764        7.6435533623
  C        11.5290149498        7.5420375230        9.4920693239
  C        10.4809216994        7.3247095167        8.5116037184
  C         9.6314446416        8.4974424089        8.2284533520
  C        10.1284146698        9.9202233400        8.6252857766
  N         9.2438950301       10.5044191268        9.7644439637
  C         9.8439641264       11.6984983951       10.4346366141
  O        11.2970659495        9.1678415298       11.1479489930
  O        11.9060841579        6.5673644661       10.1755499217
  C         9.8653259541        6.0341000211        8.4977751429
  O         9.9644711328        5.1978925732        9.4987652351
  O         8.5479601785        8.3725664071        7.4900860919
  O        13.8924744946        8.3853543111       11.3903084236
  O        14.4828118832        8.2726806813        6.1413063588
  O        16.3046233973        8.9785303325       10.7365824342
  O        18.7008934897        9.6865996593        9.9247864012
  N         8.9801265538        5.7034786831        7.5352429096
  C         7.7503215839       10.8417598813        9.3838896352
  H        16.9512493690        9.5761905419        5.0279590727
  H        19.3969219967        9.7914489650        5.3607238142
  H         9.9099141165       10.5525832420        7.7466733927
  H        15.1124620253        7.5672788623        6.4782207235
  H        14.3077196371       11.0512170924        8.0748407796
  H        12.2524827855       10.7199029757        6.9868564901
  H        12.4646149462        8.8579742154        7.1911643297
  H        17.9054055259        9.3752229266       10.5965299202
  H        14.9532214411        8.5220441708       11.3537789252
  H         7.0826145426       10.4518551455       10.1683925067
  H         7.6509736028       11.9356685142        9.3482769265
  H         7.6161682259       10.3292525014        8.4227058269
  H        10.7733361324       11.3649860660       10.8458054382
  H         9.9795338681       12.4279324312        9.6519969572
  H         9.2812011776       12.1605736771       11.2413491680
  H         8.5539423217        4.7845066198        7.6924309951
  H         8.8468001499        6.2448188139        6.6379493277
  H        11.6509967961        8.5405028342       11.7864993659
  H        11.8956695634       10.9585056858        9.3617087476
  C        14.6060280310       10.6064758230        5.5846245557
  H        20.1525542027       10.0588144594        7.8155555379
  H        10.6885121676        5.5647556144       10.0844617747
  H        15.1060649618       10.2901331890        4.6266678596
  H        13.5206049169       10.5783990366        5.2447599294
  H        14.8691508186       11.6914488002        5.9108427029
  H         9.1213332203        9.7926104293       10.4985130659
      57
 i =      654, time =      327.000, E =      -287.9494146214
  C        17.2947765945        9.6499775903        6.0458486037
  C        16.3408298976        9.5571736879        7.0377699111
  C        16.7891065193        9.5314306391        8.3907101843
  C        18.2229208212        9.7074820002        8.6706331319
  C        19.1090901564        9.8710660648        7.5487027434
  C        18.6853961647        9.7670902352        6.2464284782
  C        15.8915714264        9.1955625157        9.5236639136
  C        14.4073763704        9.2217514493        9.2000531970
  C        14.0570189441       10.0233382812        7.9453350142
  C        14.8742385609        9.5783597592        6.6755996755
  C        13.4883866417        8.8939955676       10.2097684010
  C        11.9993897943        8.8881932160        9.9379710279
  C        11.6722793089        9.9804067340        8.9187657922
  C        12.5400561086        9.8950918937        7.6417189530
  C        11.5296457927        7.5418274086        9.4908663322
  C        10.4827748721        7.3237453141        8.5131916985
  C         9.6299361989        8.4956829156        8.2262443805
  C        10.1288799941        9.9194078930        8.6280037616
  N         9.2425828170       10.5067966055        9.7679370184
  C         9.8402735308       11.6995138178       10.4330303527
  O        11.2958068305        9.1664741913       11.1472788314
  O        11.9035832489        6.5697010630       10.1793722938
  C         9.8664986794        6.0337073757        8.4959802774
  O         9.9643057737        5.1979659579        9.4959165368
  O         8.5489378551        8.3723374953        7.4876255524
  O        13.8929471887        8.3875714201       11.3902187718
  O        14.4821924828        8.2701632461        6.1403868156
  O        16.3060405677        8.9786509699       10.7350520604
  O        18.7048791452        9.6869421636        9.9242395021
  N         8.9825801811        5.7048623779        7.5365465994
  C         7.7523462581       10.8421958861        9.3818815001
  H        16.9514005265        9.5774935804        5.0333931467
  H        19.3925631583        9.7784914460        5.3659205588
  H         9.9170561379       10.5561887308        7.7333398581
  H        15.1261256309        7.5702035171        6.4784956608
  H        14.3029226891       11.0476756483        8.0730812015
  H        12.2546750321       10.7104149076        6.9848600275
  H        12.4609156378        8.8591355421        7.2033145693
  H        17.9102608936        9.3800217209       10.5923030591
  H        14.9491111188        8.5340718128       11.3490471175
  H         7.0825772859       10.4550627742       10.1650855520
  H         7.6499443762       11.9474533989        9.3758963948
  H         7.6196883245       10.3366968332        8.4226831508
  H        10.7812172293       11.3779211350       10.8523347154
  H         9.9781399388       12.4332129255        9.6541142043
  H         9.2847111265       12.1590628526       11.2455138107
  H         8.5516872015        4.7883424721        7.6892573669
  H         8.8579056865        6.2406833810        6.6163940017
  H        11.6653607633        8.5427117116       11.7923151751
  H        11.9007240448       10.9626995336        9.3553589380
  C        14.6053343644       10.6062899023        5.5851036660
  H        20.1476948179       10.0541736454        7.8114189402
  H        10.6901843031        5.5579730668       10.0850932685
  H        15.1075288884       10.2791274112        4.6291258814
  H        13.5204338757       10.5788006592        5.2496997442
  H        14.8775996692       11.7103002777        5.9098299142
  H         9.1222957607        9.7958173115       10.4879437077
      57
 i =      655, time =      327.500, E =      -287.9478244183
  C        17.2966168148        9.6538234331        6.0448848772
  C        16.3406267297        9.5563108582        7.0382213137
  C        16.7897934852        9.5343339017        8.3926860994
  C        18.2211003636        9.7091175036        8.6729915586
  C        19.1072839780        9.8706236092        7.5447495846
  C        18.6824644210        9.7632957690        6.2461294018
  C        15.8925197000        9.1953336460        9.5228086913
  C        14.4085501462        9.2223490464        9.1957567591
  C        14.0561407167       10.0223199867        7.9435091116
  C        14.8734886655        9.5787503222        6.6737949403
  C        13.4886465268        8.8910090626       10.2125374223
  C        12.0017167114        8.8898060724        9.9392041089
  C        11.6704899423        9.9796067955        8.9173971865
  C        12.5396083615        9.8923260783        7.6400020448
  C        11.5300587550        7.5412735931        9.4896516805
  C        10.4844977335        7.3233636501        8.5146017259
  C         9.6280187928        8.4936462921        8.2237231758
  C        10.1293520427        9.9186473094        8.6305291802
  N         9.2410310898       10.5092213765        9.7714851523
  C         9.8367512225       11.7005174635       10.4313957946
  O        11.2944759659        9.1651664250       11.1466497077
  O        11.9012355610        6.5719292666       10.1833228790
  C         9.8678202792        6.0332175995        8.4938805800
  O         9.9638574098        5.1980132102        9.4931305140
  O         8.5503134848        8.3722616175        7.4855425515
  O        13.8934927221        8.3898675843       11.3900437583
  O        14.4816945132        8.2675734150        6.1395681536
  O        16.3073987534        8.9787697060       10.7334109053
  O        18.7086210714        9.6871724474        9.9238385132
  N         8.9850590634        5.7062542970        7.5377191850
  C         7.7545483454       10.8426600374        9.3798784395
  H        16.9511650710        9.5789962439        5.0374161245
  H        19.3863421135        9.7659075925        5.3737534905
  H         9.9241386899       10.5591519163        7.7215179992
  H        15.1373230521        7.5760173308        6.4777647171
  H        14.2991968615       11.0471698967        8.0723795800
  H        12.2561385315       10.7006830406        6.9816559798
  H        12.4563794675        8.8628982212        7.2149344506
  H        17.9180921654        9.3862706722       10.5842665357
  H        14.9433136413        8.5456183485       11.3451498902
  H         7.0831376146       10.4578901529       10.1613739009
  H         7.6491487395       11.9577478873        9.4023252719
  H         7.6219387307       10.3444313705        8.4224256174
  H        10.7900819074       11.3910284454       10.8592563410
  H         9.9773031341       12.4396300365        9.6555565806
  H         9.2862522718       12.1566677025       11.2497620619
  H         8.5491279575        4.7926400062        7.6850269821
  H         8.8694127090        6.2346903789        6.5999010811
  H        11.6797902295        8.5445237879       11.7991751748
  H        11.9056738672       10.9664382990        9.3493241106
  C        14.6045162187       10.6063549363        5.5853172600
  H        20.1431886868       10.0492807345        7.8071038069
  H        10.6940410324        5.5519336403       10.0861800450
  H        15.1089198116       10.2698157314        4.6337255852
  H        13.5224317477       10.5795416028        5.2561804800
  H        14.8850685039       11.7236730476        5.9069590473
  H         9.1245618869        9.7978229192       10.4779597828
      57
 i =      656, time =      328.000, E =      -287.9476902940
  C        17.2984649407        9.6575885865        6.0437739744
  C        16.3405644472        9.5555501359        7.0387929482
  C        16.7906520396        9.5371613015        8.3949596999
  C        18.2190597678        9.7107071768        8.6750863636
  C        19.1055576351        9.8701809378        7.5411954408
  C        18.6794711826        9.7594912096        6.2457633261
  C        15.8932137234        9.1952471797        9.5217827343
  C        14.4099256400        9.2230664907        9.1917274841
  C        14.0550468402       10.0208386457        7.9416566258
  C        14.8727458672        9.5790994939        6.6720749435
  C        13.4892495561        8.8879270023       10.2149886707
  C        12.0042270425        8.8916759075        9.9403484983
  C        11.6685846759        9.9788848963        8.9160747616
  C        12.5392243509        9.8892898864        7.6384320867
  C        11.5302664823        7.5403907670        9.4884328621
  C        10.4860906918        7.3235563988        8.5158170651
  C         9.6256998554        8.4913282221        8.2208956600
  C        10.1298223088        9.9179688625        8.6328212455
  N         9.2392535802       10.5117439930        9.7750500944
  C         9.8334374320       11.7015294019       10.4297616392
  O        11.2930845889        9.1638677220       11.1460989215
  O        11.8990250479        6.5740579049       10.1874324018
  C         9.8693377188        6.0326317695        8.4914792788
  O         9.9631295107        5.1980337417        9.4904027746
  O         8.5520888770        8.3723336970        7.4838089658
  O        13.8941086192        8.3922598540       11.3897961881
  O        14.4813286668        8.2648903540        6.1388464950
  O        16.3087038493        8.9788864576       10.7316426393
  O        18.7121664959        9.6873045314        9.9235682304
  N         8.9875642537        5.7076908755        7.5386887798
  C         7.7569393121       10.8432413709        9.3779154517
  H        16.9504595970        9.5807020087        5.0397214389
  H        19.3785567598        9.7536314072        5.3838181788
  H         9.9312500936       10.5610942019        7.7118002621
  H        15.1459940458        7.5847671236        6.4759273480
  H        14.2965081904       11.0496941489        8.0726987376
  H        12.2567596751       10.6909121171        6.9769963554
  H        12.4509878864        8.8686453953        7.2257599266
  H        17.9287806524        9.3938911964       10.5727306956
  H        14.9361465473        8.5567031943       11.3421731215
  H         7.0842491598       10.4601834180       10.1572713026
  H         7.6486459256       11.9659698347        9.4275263852
  H         7.6229191698       10.3524716967        8.4215654968
  H        10.7992448075       11.4044906119       10.8662071596
  H         9.9768904134       12.4470866317        9.6564064244
  H         9.2857991024       12.1533880934       11.2540762509
  H         8.5462573441        4.7973070865        7.6798149514
  H         8.8814960439        6.2265344616        6.5890088077
  H        11.6939960539        8.5465898715       11.8064784720
  H        11.9104307489       10.9695348881        9.3435018395
  C        14.6036056133       10.6067091455        5.5852808727
  H        20.1392722194       10.0441335397        7.8026126981
  H        10.6998917667        5.5465962643       10.0875228913
  H        15.1101829418       10.2622028201        4.6404206661
  H        13.5263795635       10.5806589859        5.2641092328
  H        14.8914550955       11.7311004282        5.9021022986
  H         9.1280062676        9.7980454564       10.4692596863
      57
 i =      657, time =      328.500, E =      -287.9490846555
  C        17.3002461840        9.6612151242        6.0425598448
  C        16.3406577009        9.5549124540        7.0394684470
  C        16.7916612051        9.5398751966        8.3974794626
  C        18.2168554897        9.7122413638        8.6768534835
  C        19.1039019099        9.8697349505        7.5381219212
  C        18.6764484373        9.7557254882        6.2453669582
  C        15.8936417857        9.1953055234        9.5206081960
  C        14.4114648771        9.2238718160        9.1880555287
  C        14.0537582527       10.0189443922        7.9398015168
  C        14.8720225060        9.5794025396        6.6704742467
  C        13.4901942759        8.8848224377       10.2170292916
  C        12.0068678954        8.8937577754        9.9413799724
  C        11.6666122425        9.9782709530        8.9148302849
  C        12.5389085552        9.8860571382        7.6370691200
  C        11.5302768430        7.5392146149        9.4872428999
  C        10.4875203501        7.3243078377        8.5167956211
  C         9.6230387021        8.4887758604        8.2178288167
  C        10.1302746763        9.9174052827        8.6348022302
  N         9.2373005744       10.5143530627        9.7785259618
  C         9.8304370014       11.7025580677       10.4281891454
  O        11.2916746372        9.1625584341       11.1456736491
  O        11.8969812383        6.5760492864       10.1916435862
  C         9.8710664906        6.0319622572        8.4888328256
  O         9.9621464249        5.1980306968        9.4877901987
  O         8.5542265419        8.3725466374        7.4824326762
  O        13.8947754508        8.3947153947       11.3894949698
  O        14.4811007316        8.2621646949        6.1382274266
  O        16.3099321939        8.9789990292       10.7297641849
  O        18.7154987472        9.6873529549        9.9234080466
  N         8.9900490707        5.7091644933        7.5393859989
  C         7.7594821066       10.8440025272        9.3760661185
  H        16.9492571983        9.5825848280        5.0400792168
  H        19.3697920875        9.7418481806        5.3953480112
  H         9.9382910297       10.5617025428        7.7048340186
  H        15.1520975474        7.5960944816        6.4730257581
  H        14.2948034355       11.0548828350        8.0739525181
  H        12.2564433525       10.6814415175        6.9708015272
  H        12.4448226133        8.8754995537        7.2352666403
  H        17.9418289723        9.4025826219       10.5584234318
  H        14.9281393434        8.5671249089       11.3402591767
  H         7.0858282669       10.4617436505       10.1528897298
  H         7.6484950824       11.9715034689        9.4509247584
  H         7.6226229794       10.3606755985        8.4197960033
  H        10.8078575468       11.4181789324       10.8727005813
  H         9.9767634502       12.4552703262        9.6567920512
  H         9.2833808987       12.1492715819       11.2582974672
  H         8.5431218016        4.8021442036        7.6738125046
  H         8.8940189748        6.2162826906        6.5841502091
  H        11.7073855649        8.5494707537       11.8134960182
  H        11.9148139390       10.9717757017        9.3379269510
  C        14.6026558062       10.6073659312        5.5850176849
  H        20.1362408679       10.0388317463        7.7980445912
  H        10.7073461181        5.5420035564       10.0888135428
  H        15.1112893110       10.2564076681        4.6489120682
  H        13.5318370687       10.5821574748        5.2731802524
  H        14.8965824960       11.7322115901        5.8953151111
  H         9.1324505277        9.7960111947       10.4626025993
      57
 i =      658, time =      329.000, E =      -287.9515900423
  C        17.3019312932        9.6647452828        6.0412417540
  C        16.3409205821        9.5543995630        7.0402490684
  C        16.7928240831        9.5425134491        8.4002554609
  C        18.2144885055        9.7137528685        8.6782842701
  C        19.1022644384        9.8692708759        7.5355165025
  C        18.6733382495        9.7519457698        6.2449811795
  C        15.8938099236        9.1955095246        9.5192832873
  C        14.4131706030        9.2247553273        9.1847219162
  C        14.0522691963       10.0166633790        7.9379206092
  C        14.8713106687        9.5796645464        6.6689813752
  C        13.4914975501        8.8816832121       10.2186303808
  C        12.0096560020        8.8960579850        9.9423045712
  C        11.6645674763        9.9777722917        8.9136584513
  C        12.5386527777        9.8826338930        7.6359269116
  C        11.5301011355        7.5377558738        9.4860820874
  C        10.4887953620        7.3256091136        8.5175282505
  C         9.6200322942        8.4859733906        8.2145109505
  C        10.1307076498        9.9169630254        8.6364659152
  N         9.2351702852       10.5170910412        9.7819168809
  C         9.8277582812       11.7036483695       10.4266927243
  O        11.2902488920        9.1611902741       11.1454015806
  O        11.8950735701        6.5779217310       10.1960111567
  C         9.8730632056        6.0312046487        8.4859321902
  O         9.9609125805        5.1980100735        9.4852779019
  O         8.5567384982        8.3728960386        7.4813770521
  O        13.8954874996        8.3972659812       11.3891523712
  O        14.4809945666        8.2593879639        6.1376921812
  O        16.3110932785        8.9791086760       10.7277400856
  O        18.7187092371        9.6873394198        9.9233173337
  N         8.9925388584        5.7106936290        7.5397885055
  C         7.7622073626       10.8450063184        9.3743455644
  H        16.9475571580        9.5846754755        5.0384522994
  H        19.3605222576        9.7304031521        5.4077324332
  H         9.9453202412       10.5608123122        7.7008721149
  H        15.1560158082        7.6096909580        6.4691451013
  H        14.2939027798       11.0622064621        8.0760352094
  H        12.2551419817       10.6722560306        6.9629400417
  H        12.4377988345        8.8826467916        7.2431971577
  H        17.9568399917        9.4121837898       10.5419426965
  H        14.9196707453        8.5769931499       11.3394701119
  H         7.0878166281       10.4624337818       10.1482324968
  H         7.6487316552       11.9740927966        9.4726189939
  H         7.6210763535       10.3691475333        8.4168532938
  H        10.8153956621       11.4322961205       10.8784796362
  H         9.9767653788       12.4640371589        9.6569068821
  H         9.2790372482       12.1442530518       11.2623394652
  H         8.5396866174        4.8070845370        7.6670657915
  H         8.9071324992        6.2039425741        6.5851898868
  H        11.7197820908        8.5536913825       11.8197831402
  H        11.9187804569       10.9730742575        9.3324973666
  C        14.6016964785       10.6083357615        5.5845546821
  H        20.1342456391       10.0333234921        7.7933724684
  H        10.7161416749        5.5380460407       10.0897328874
  H        15.1122932344       10.2523098869        4.6589923721
  H        13.5383574624       10.5840666163        5.2832731151
  H        14.9004939388       11.7270111059        5.8865742528
  H         9.1378541578        9.7914391226       10.4583192309
      57
 i =      659, time =      329.500, E =      -287.9545004834
  C        17.3034615984        9.6681699284        6.0398217004
  C        16.3413656219        9.5540227875        7.0411279628
  C        16.7941291215        9.5450758817        8.4032612190
  C        18.2119921496        9.7152530581        8.6793472516
  C        19.1006204766        9.8687805835        7.5334083566
  C        18.6701180212        9.7481527507        6.2446643350
  C        15.8937188165        9.1958593404        9.5178260224
  C        14.4150262761        9.2256982066        9.1817565395
  C        14.0505944984       10.0140604652        7.9360188761
  C        14.8706122430        9.5798869044        6.6676068275
  C        13.4931632533        8.8785387910       10.2197351911
  C        12.0125720040        8.8985532261        9.9431138685
  C        11.6624708115        9.9774003681        8.9125693878
  C        12.5384499199        9.8790833674        7.6350305571
  C        11.5297500137        7.5360423644        9.4849674426
  C        10.4899044149        7.3274387662        8.5179921686
  C         9.6167178681        8.4829419570        8.2109743854
  C        10.1311150147        9.9166481576        8.6377900253
  N         9.2328851772       10.5199442773        9.7851961407
  C         9.8254405192       11.7048382165       10.4253054793
  O        11.2888268939        9.1597412276       11.1453088982
  O        11.8932981190        6.5796658618       10.2005322866
  C         9.8753604588        6.0303625964        8.4828057601
  O         9.9594480440        5.1979799600        9.4828875702
  O         8.5596054381        8.3733744315        7.4806240433
  O        13.8962270920        8.3999067733       11.3887851287
  O        14.4809837934        8.2566028250        6.1372251333
  O        16.3121783486        8.9792153923       10.7255580079
  O        18.7218597340        9.6872901775        9.9232412309
  N         8.9950279491        5.7122628235        7.5398882599
  C         7.7651114977       10.8462868704        9.3727862462
  H        16.9454261930        9.5869890257        5.0349452734
  H        19.3514304159        9.7192923330        5.4201021976
  H         9.9522676130       10.5583515303        7.7001167634
  H        15.1582601081        7.6248940725        6.4645096939
  H        14.2936082391       11.0708893080        8.0787974348
  H        12.2528528132       10.6633732372        6.9534608307
  H        12.4299053015        8.8891287206        7.2491636464
  H        17.9729606254        9.4223196425       10.5243293745
  H        14.9112699891        8.5862884837       11.3398864994
  H         7.0901304853       10.4621007772       10.1433617892
  H         7.6493793567       11.9735657376        9.4923880761
  H         7.6183283193       10.3779174419        8.4125944494
  H        10.8213198132       11.4468172203       10.8832519743
  H         9.9767346787       12.4731080494        9.6569658128
  H         9.2728709366       12.1383137269       11.2660226072
  H         8.5359641149        4.8120076032        7.6597052642
  H         8.9207796304        6.1898373605        6.5917277950
  H        11.7308823459        8.5596156876       11.8249185444
  H        11.9222398504       10.9733686499        9.3272103167
  C        14.6007706955       10.6096054835        5.5839279919
  H        20.1334171412       10.0276172414        7.7886250337
  H        10.7258976061        5.5346782116       10.0899282464
  H        15.1132804687       10.2498222787        4.6702394999
  H        13.5453081954       10.5863870889        5.2941092790
  H        14.9032206733       11.7157064976        5.8760160655
  H         9.1441582860        9.7843448464       10.4565738050
      57
 i =      660, time =      330.000, E =      -287.9568777904
  C        17.3047661849        9.6714590789        6.0382984693
  C        16.3420001767        9.5537951541        7.0420930336
  C        16.7955543242        9.5475470292        8.4064483139
  C        18.2094184875        9.7167440728        8.6800107758
  C        19.0989613160        9.8682597262        7.5318335747
  C        18.6667829296        9.7443717184        6.2444833595
  C        15.8933727395        9.1963519866        9.5162666366
  C        14.4170045291        9.2266772966        9.1792017605
  C        14.0487620178       10.0112243463        7.9341146839
  C        14.8699331069        9.5800705748        6.6663681520
  C        13.4951819922        8.8754363279       10.2202861259
  C        12.0155779229        8.9012025255        9.9437953244
  C        11.6603542350        9.9771628166        8.9115772137
  C        12.5382897513        9.8754969770        7.6343981623
  C        11.5292375232        7.5341152191        9.4839230052
  C        10.4908313290        7.3297567429        8.5181660611
  C         9.6131606678        8.4797248471        8.2072759349
  C        10.1314895917        9.9164593893        8.6387591109
  N         9.2304810138       10.5228591309        9.7883358228
  C         9.8235217664       11.7061622276       10.4240648000
  O        11.2874329771        9.1582075386       11.1454119779
  O        11.8916587904        6.5812634237       10.2051762995
  C         9.8779713554        6.0294455197        8.4795037639
  O         9.9577843099        5.1979494163        9.4806518342
  O         8.5627846086        8.3739700991        7.4801564237
  O        13.8969701488        8.4026171409       11.3884122815
  O        14.4810280353        8.2538809135        6.1368078008
  O        16.3131720007        8.9793188601       10.7232186928
  O        18.7250087822        9.6872378300        9.9231072898
  N         8.9974982565        5.7138319429        7.5397066357
  C         7.7681716035       10.8478488679        9.3714186621
  H        16.9429944007        9.5895340293        5.0298351599
  H        19.3432990038        9.7085631508        5.4314687996
  H         9.9589922241       10.5543783850        7.7025960380
  H        15.1595549806        7.6407555145        6.4594711847
  H        14.2936968915       11.0800041532        8.0820506899
  H        12.2496367765       10.6547685643        6.9425812826
  H        12.4211823537        8.8939850367        7.2527917937
  H        17.9889083538        9.4324469914       10.5070024920
  H        14.9035372634        8.5949552253       11.3415652521
  H         7.0926703234       10.4606114142       10.1383628201
  H         7.6504386543       11.9699475309        9.5099245963
  H         7.6144784052       10.3870042138        8.4070272202
  H        10.8251910078       11.4615866396       10.8867674938
  H         9.9765078170       12.4821428936        9.6571904998
  H         9.2650621017       12.1314777452       11.2691255917
  H         8.5320002681        4.8167842040        7.6519125673
  H         8.9347890631        6.1745771659        6.6028961324
  H        11.7404024880        8.5674243102       11.8286008888
  H        11.9251005556       10.9726649604        9.3221174195
  C        14.5999241214       10.6111343554        5.5831824072
  H        20.1338039901       10.0217439482        7.7838507023
  H        10.7361737204        5.5318784950       10.0890663601
  H        15.1143717259       10.2488100008        4.6820639807
  H        13.5519294509       10.5890937155        5.3053146405
  H        14.9048590716       11.6988797538        5.8639315345
  H         9.1512949251        9.7751021717       10.4572494418
      57
 i =      661, time =      330.500, E =      -287.9581159576
  C        17.3057812519        9.6746007436        6.0366545788
  C        16.3428305759        9.5537268179        7.0431365880
  C        16.7970814547        9.5499248913        8.4097805989
  C        18.2068100940        9.7182352970        8.6802572761
  C        19.0972770981        9.8677024065        7.5308101901
  C        18.6633160797        9.7406098383        6.2445018791
  C        15.8927784844        9.1969855372        9.5146288611
  C        14.4190879925        9.2276758693        9.1770782793
  C        14.0467923599       10.0082305654        7.9322176776
  C        14.8692753977        9.5802184103        6.6652742330
  C        13.4975497544        8.8724046771       10.2202397154
  C        12.0186501363        8.9039755305        9.9443413290
  C        11.6582375478        9.9770587894        8.9106876105
  C        12.5381560777        9.8719435506        7.6340279525
  C        11.5285772913        7.5320091270        9.4829669787
  C        10.4915677881        7.3325249021        8.5180344576
  C         9.6094171871        8.4763534101        8.2034589707
  C        10.1318275847        9.9163843746        8.6393806341
  N         9.2279824239       10.5257769452        9.7913409072
  C         9.8220112753       11.7076614056       10.4229959266
  O        11.2860791590        9.1565879609       11.1457150791
  O        11.8901474404        6.5827075111       10.2099354469
  C         9.8809158656        6.0284584295        8.4760624093
  O         9.9559456396        5.1979280565        9.4785874282
  O         8.5662413124        8.3746725222        7.4799484109
  O        13.8976965737        8.4053903796       11.3880501314
  O        14.4810757756        8.2512873117        6.1364152248
  O        16.3140651543        8.9794196364       10.7207130766
  O        18.7282502681        9.6872190106        9.9228283604
  N         8.9999464769        5.7153530875        7.5392995146
  C         7.7713772635       10.8496808329        9.3702527091
  H        16.9404192648        9.5923355543        5.0235009945
  H        19.3368278437        9.6981922394        5.4409621579
  H         9.9653633530       10.5490564911        7.7081466915
  H        15.1608154673        7.6562755123        6.4544297493
  H        14.2939397044       11.0886654889        8.0856111654
  H        12.2455890348       10.6462929248        6.9305715810
  H        12.4116465585        8.8964473534        7.2538338239
  H        18.0032049684        9.4419963739       10.4914855520
  H        14.8970056203        8.6030018653       11.3445409971
  H         7.0953534176       10.4578555320       10.1332819017
  H         7.6518914962       11.9634621179        9.5250773847
  H         7.6096479192       10.3965118391        8.4002681163
  H        10.8267565182       11.4764830092       10.8888819847
  H         9.9759261359       12.4908651851        9.6577874100
  H         9.2557906904       12.1237552564       11.2714445780
  H         8.5278347230        4.8213359474        7.6438351917
  H         8.9490395163        6.1589097806        6.6173851552
  H        11.7482206183        8.5771712095       11.8307255497
  H        11.9273118768       10.9710431103        9.3172652041
  C        14.5991890128       10.6128638923        5.5823601354
  H        20.1353537114       10.0156938269        7.7790634563
  H        10.7466036263        5.5296154182       10.0868655736
  H        15.1157215631       10.2490663978        4.6938592091
  H        13.5574735577       10.5921622044        5.3165616329
  H        14.9056187764       11.6774111317        5.8506583440
  H         9.1592424586        9.7643293547       10.4599676773
      57
 i =      662, time =      331.000, E =      -287.9580232653
  C        17.3064324711        9.6775418135        6.0348902215
  C        16.3438471870        9.5538270685        7.0442362030
  C        16.7986681950        9.5521759515        8.4131739238
  C        18.2042474570        9.7197150103        8.6800778403
  C        19.0955884999        9.8671114256        7.5303597830
  C        18.6597597971        9.7369258887        6.2447707826
  C        15.8919548691        9.1977484276        9.5129584222
  C        14.4212312547        9.2286654124        9.1754269085
  C        14.0447333280       10.0051893505        7.9303633029
  C        14.8686500311        9.5803319312        6.6643463298
  C        13.5002261269        8.8695107665       10.2195653426
  C        12.0217225505        8.9068024309        9.9447388717
  C        11.6561673701        9.9770818594        8.9099150016
  C        12.5380291975        9.8685238574        7.6339055961
  C        11.5277938206        7.5297893982        9.4821298043
  C        10.4920994175        7.3356593256        8.5175905949
  C         9.6056034682        8.4729082952        8.1996220612
  C        10.1321222991        9.9164018447        8.6396714071
  N         9.2254501043       10.5285871436        9.7941864232
  C         9.8209200038       11.7093527986       10.4221323432
  O        11.2847901168        9.1549128465       11.1462057127
  O        11.8887733580        6.5839748719       10.2147366252
  C         9.8841641173        6.0274208506        8.4725654336
  O         9.9539830599        5.1979250322        9.4767328410
  O         8.5698859791        8.3754604381        7.4799713342
  O        13.8983789277        8.4081814589       11.3877185005
  O        14.4810703751        8.2489222747        6.1360267521
  O        16.3148382764        8.9795171195       10.7180688186
  O        18.7316391789        9.6872700790        9.9223180024
  N         9.0023373596        5.7167431060        7.5387633680
  C         7.7746708448       10.8517232688        9.3693011299
  H        16.9379135570        9.5953805422        5.0164847102
  H        19.3326639851        9.6882884697        5.4477628887
  H         9.9711436189       10.5427437113        7.7163304882
  H        15.1630122774        7.6702298793        6.4498739354
  H        14.2941184919       11.0959515471        8.0892491823
  H        12.2408987268       10.6378625021        6.9179461564
  H        12.4014783944        8.8959964614        7.2521746359
  H        18.0140942026        9.4502670439       10.4795174979
  H        14.8922262611        8.6103411618       11.3487751235
  H         7.0980730242       10.4537965699       10.1282128017
  H         7.6536756666       11.9546299490        9.5375663139
  H         7.6040615234       10.4064433640        8.3926472078
  H        10.8259158659       11.4911479939       10.8895146842
  H         9.9748523732       12.4989196641        9.6589176110
  H         9.2453879108       12.1152875903       11.2727637479
  H         8.5235796767        4.8255559358        7.6357298942
  H         8.9632121700        6.1439889163        6.6332096897
  H        11.7542276552        8.5886209961       11.8313365168
  H        11.9288202701       10.9686767937        9.3127847749
  C        14.5985916729       10.6146826682        5.5815098064
  H        20.1378954633       10.0095308664        7.7743337283
  H        10.7567234617        5.5278947241       10.0831534110
  H        15.1174750026       10.2503298685        4.7048229634
  H        13.5611811329       10.5955169129        5.3273869464
  H        14.9058189182       11.6528895434        5.8368233846
  H         9.1678640165        9.7529824814       10.4641409897
      57
 i =      663, time =      331.500, E =      -287.9570731058
  C        17.3066704299        9.6803022573        6.0329646821
  C        16.3450576929        9.5541040644        7.0453944295
  C        16.8003061568        9.5543215997        8.4166219778
  C        18.2017510400        9.7212051284        8.6794759291
  C        19.0938835840        9.8664770018        7.5304774120
  C        18.6560923325        9.7332907370        6.2453231031
  C        15.8909068348        9.1986453518        9.5112592645
  C        14.4234395186        9.2296428977        9.1742362102
  C        14.0425845339       10.0021290250        7.9285424280
  C        14.8680530091        9.5804162011        6.6635797846
  C        13.5032273997        8.8667482261       10.2182365064
  C        12.0248015594        8.9096788355        9.9449874609
  C        11.6541388032        9.9772186980        8.9092513444
  C        12.5378810040        9.8652311929        7.6339944232
  C        11.5268957762        7.5274708554        9.4814203486
  C        10.4924303818        7.3391394583        8.5168254662
  C         9.6017525818        8.4693925459        8.1957769201
  C        10.1323764914        9.9164806519        8.6396756401
  N         9.2228882803       10.5312432068        9.7969200293
  C         9.8202109046       11.7112850822       10.4214783326
  O        11.2835528986        9.1531827170       11.1468685017
  O        11.8875099664        6.5850768834       10.2196183299
  C         9.8877517224        6.0263280975        8.4690145574
  O         9.9519028916        5.1979489587        9.4750756318
  O         8.5737060122        8.3763297025        7.4801900251
  O        13.8990116863        8.4110122087       11.3874270897
  O        14.4809614040        8.2468185079        6.1356161407
  O        16.3154932336        8.9796132845       10.7152575013
  O        18.7352905995        9.6874199634        9.9214944994
  N         9.0046925832        5.7179429904        7.5382118232
  C         7.7780676970       10.8539414707        9.3685410072
  H        16.9356302610        9.5987213671        5.0091934132
  H        19.3310986136        9.6787246484        5.4515274074
  H         9.9762213969       10.5357747193        7.7266853859
  H        15.1670658734        7.6818772063        6.4461238335
  H        14.2940478891       11.1012642020        8.0928335476
  H        12.2356760123       10.6291779741        6.9049768865
  H        12.3906731056        8.8924919663        7.2478589518
  H        18.0203609699        9.4568800482       10.4722421019
  H        14.8894953088        8.6170680277       11.3542834823
  H         7.1008043825       10.4483558402       10.1231041539
  H         7.6557432827       11.9439807480        9.5475121582
  H         7.5978515757       10.4170434509        8.3844159517
  H        10.8227491723       11.5055444067       10.8887084396
  H         9.9731483787       12.5062043603        9.6607106924
  H         9.2339633668       12.1060538446       11.2729439211
  H         8.5192590795        4.8294671661        7.6276570915
  H         8.9773375081        6.1307428997        6.6483675045
  H        11.7586024619        8.6016413402       11.8306877445
  H        11.9296411958       10.9657529696        9.3087129929
  C        14.5981204098       10.6164886494        5.5806494834
  H        20.1412259793       10.0031701195        7.7696148103
  H        10.7663630530        5.5266789081       10.0777733307
  H        15.1197986316       10.2523288467        4.7144352831
  H        13.5625532526       10.5991536436        5.3376287286
  H        14.9059199322       11.6267844606        5.8228351435
  H         9.1771961032        9.7418257151       10.4691993461
      57
 i =      664, time =      332.000, E =      -287.9558812403
  C        17.3064435597        9.6828667686        6.0308609853
  C        16.3464534741        9.5545640298        7.0466001911
  C        16.8019648458        9.5563554186        8.4200761975
  C        18.1993731025        9.7227077335        8.6784679449
  C        19.0921770665        9.8657971343        7.5311563486
  C        18.6523578344        9.7297196150        6.2461628182
  C        15.8896505928        9.1996723901        9.5095511549
  C        14.4256929660        9.2305952037        9.1735094787
  C        14.0403692300        9.9991023375        7.9267682108
  C        14.8674885199        9.5804748897        6.6629800424
  C        13.5065359554        8.8641430902       10.2162452625
  C        12.0278561777        8.9125653995        9.9450824392
  C        11.6521705934        9.9774511758        8.9086959690
  C        12.5376796299        9.8620721415        7.6342454880
  C        11.5259018324        7.5250949039        9.4808575614
  C        10.4925613293        7.3429027423        8.5157407283
  C         9.5979515973        8.4658530758        8.1919846742
  C        10.1325904080        9.9165810028        8.6394488928
  N         9.2203354715       10.5336669004        9.7995526917
  C         9.8198449100       11.7134789234       10.4210425521
  O        11.2823640108        9.1514263320       11.1476711279
  O        11.8863465454        6.5860113622       10.2245591876
  C         9.8916663954        6.0251893175        8.4654536191
  O         9.9497356924        5.1980075635        9.4736209123
  O         8.5776380453        8.3772667147        7.4805654366
  O        13.8995881474        8.4138712867       11.3871870403
  O        14.4807153323        8.2450205431        6.1351702659
  O        16.3160237949        8.9797090508       10.7122878357
  O        18.7392390885        9.6876822322        9.9203133427
  N         9.0070027980        5.7188741117        7.5377773828
  C         7.7815404128       10.8562577870        9.3679539578
  H        16.9337372875        9.6023675613        5.0020990612
  H        19.3321939072        9.6695106262        5.4521660632
  H         9.9803967302       10.5286654640        7.7384825898
  H        15.1736026644        7.6905761185        6.4434239434
  H        14.2935734628       11.1040694139        8.0962078082
  H        12.2300987163       10.6200531471        6.8921082100
  H        12.3794051364        8.8861593371        7.2411135501
  H        18.0212583565        9.4615763066       10.4704008274
  H        14.8890153138        8.6231750611       11.3610040605
  H         7.1035106792       10.4415404141       10.1179381886
  H         7.6580013610       11.9323180100        9.5549480711
  H         7.5912401636       10.4284329524        8.3759725318
  H        10.8175074971       11.5194348236       10.8865831749
  H         9.9707085202       12.5125809479        9.6632251462
  H         9.2217529918       12.0961645356       11.2718693619
  H         8.5149546916        4.8330570294        7.6197678372
  H         8.9913041054        6.1203130881        6.6605108625
  H        11.7615685469        8.6158359701       11.8291886055
  H        11.9297913788       10.9625325947        9.3051540575
  C        14.5977448297       10.6181245345        5.5797923332
  H        20.1450546221        9.9966005909        7.7649182691
  H        10.7752791898        5.5259533993       10.0706964208
  H        15.1227992141       10.2547745301        4.7220993111
  H        13.5612611112       10.6030292060        5.3470470671
  H        14.9065118239       11.6012537785        5.8093574079
  H         9.1871418957        9.7317428486       10.4745363317
      57
 i =      665, time =      332.500, E =      -287.9551238245
  C        17.3057115100        9.6852211220        6.0285694181
  C        16.3480200347        9.5552109905        7.0478412861
  C        16.8036106670        9.5582706580        8.4234859094
  C        18.1971656761        9.7242222451        8.6770842758
  C        19.0904886990        9.8650707121        7.5323780737
  C        18.6486247621        9.7262275877        6.2472652015
  C        15.8882056134        9.2008250078        9.5078499857
  C        14.4279715073        9.2315108750        9.1732415654
  C        14.0381104449        9.9961498452        7.9250536463
  C        14.8669614378        9.5805114812        6.6625503420
  C        13.5101293368        8.8617184207       10.2136000890
  C        12.0308545510        8.9154213588        9.9450210809
  C        11.6502802681        9.9777572500        8.9082460468
  C        12.5373891854        9.8590273934        7.6345985219
  C        11.5248318567        7.5227035981        9.4804594994
  C        10.4924974280        7.3468802274        8.5143444713
  C         9.5942949310        8.4623402122        8.1883109793
  C        10.1327657469        9.9166556642        8.6390609910
  N         9.2178348506       10.5357886535        9.8020890429
  C         9.8197662450       11.7159439267       10.4208260386
  O        11.2812141858        9.1496795868       11.1485701555
  O        11.8852721402        6.5867782199       10.2295331391
  C         9.8958854692        6.0240146416        8.4619264377
  O         9.9475128361        5.1981078228        9.4723698155
  O         8.5816105625        8.3782575166        7.4810539880
  O        13.9001100272        8.4167475282       11.3870067856
  O        14.4803259233        8.2435480222        6.1346884442
  O        16.3164256871        8.9798054380       10.7091756135
  O        18.7434598238        9.6880507480        9.9187756778
  N         9.0092551324        5.7194699154        7.5375765174
  C         7.7850570364       10.8585784430        9.3675163831
  H        16.9323712759        9.6063168547        4.9956197151
  H        19.3357041658        9.6606817991        5.4499523245
  H         9.9834614652       10.5220224445        7.7508370545
  H        15.1828114005        7.6960735880        6.4418217790
  H        14.2925795475       11.1040135767        8.0992384033
  H        12.2243493523       10.6103421298        6.8797802690
  H        12.3679129725        8.8775568838        7.2323285500
  H        18.0169201389        9.4643902966       10.4739664829
  H        14.8908021976        8.6286371417       11.3688341866
  H         7.1061764582       10.4334086942       10.1126724766
  H         7.6603329541       11.9205924187        9.5599860422
  H         7.5844703314       10.4407024281        8.3677382884
  H        10.8106139114       11.5325645295       10.8833516264
  H         9.9674544403       12.5179817494        9.6664518148
  H         9.2089978812       12.0857674590       11.2694808665
  H         8.5107519472        4.8363220684        7.6122042353
  H         9.0050385009        6.1136782648        6.6675412507
  H        11.7634688229        8.6306948828       11.8273981560
  H        11.9293083467       10.9593086438        9.3022161076
  C        14.5974086161       10.6194082266        5.5789351252
  H        20.1490536842        9.9898183122        7.7602634650
  H        10.7832765431        5.5256970565       10.0619891796
  H        15.1265137235       10.2573966223        4.7273339825
  H        13.5572560140       10.6071039528        5.3554649952
  H        14.9082856203       11.5787356320        5.7971045165
  H         9.1975641358        9.7235200322       10.4796159847
      57
 i =      666, time =      333.000, E =      -287.9550793928
  C        17.3044272222        9.6874008404        6.0260392387
  C        16.3497720797        9.5560622207        7.0491312270
  C        16.8052425207        9.5601002132        8.4268713608
  C        18.1951338248        9.7257778158        8.6753359595
  C        19.0888054417        9.8642813008        7.5341427417
  C        18.6449013608        9.7227553444        6.2486069596
  C        15.8865619039        9.2021238851        9.5061311837
  C        14.4303039111        9.2323994386        9.1734170566
  C        14.0357821046        9.9932372036        7.9233752594
  C        14.8664664162        9.5805294228        6.6622841594
  C        13.5140594994        8.8594438281       10.2102640914
  C        12.0338279028        8.9182656589        9.9448001049
  C        11.6484445898        9.9781198417        8.9078883293
  C        12.5369645000        9.8559938678        7.6349952535
  C        11.5236833201        7.5202878871        9.4802359532
  C        10.4922458890        7.3510841602        8.5126204646
  C         9.5908061527        8.4588322003        8.1847461837
  C        10.1329087833        9.9166540041        8.6385819389
  N         9.2153806934       10.5375941703        9.8045787372
  C         9.8199046252       11.7187329849       10.4208194526
  O        11.2800652597        9.1479459187       11.1495334350
  O        11.8842536845        6.5873941508       10.2346158440
  C         9.9004667454        6.0227908639        8.4584013005
  O         9.9452198740        5.1982578545        9.4712945330
  O         8.5856301700        8.3793097557        7.4816194684
  O        13.9005984788        8.4196920895       11.3868887624
  O        14.4798088429        8.2423653512        6.1341729301
  O        16.3167041031        8.9799056400       10.7058748741
  O        18.7479625131        9.6885100256        9.9168914332
  N         9.0114813819        5.7197015568        7.5376724285
  C         7.7886570926       10.8608486547        9.3671944409
  H        16.9316022656        9.6106406594        4.9899587888
  H        19.3412120114        9.6521163682        5.4453983122
  H         9.9852642174       10.5163709146        7.7630262739
  H        15.1945949451        7.6986209687        6.4411244752
  H        14.2909648309       11.1009022575        8.1018794543
  H        12.2184811469       10.5997436306        6.8681460771
  H        12.3562421537        8.8672784584        7.2218163929
  H        18.0082057360        9.4656683749       10.4822856604
  H        14.8947384257        8.6335192992       11.3778050178
  H         7.1088629976       10.4238862552       10.1071303568
  H         7.6626521144       11.9095964114        9.5628981105
  H         7.5776520902       10.4541664702        8.3599476098
  H        10.8024903442       11.5449424011       10.8792354297
  H         9.9632599120       12.5225189186        9.6703876064
  H         9.1956619657       12.0748195904       11.2657188279
  H         8.5066464350        4.8393264013        7.6049375876
  H         9.0187915198        6.1113323991        6.6681992353
  H        11.7647763788        8.6459541116       11.8259461421
  H        11.9282299645       10.9563169261        9.2999455485
  C        14.5970303704       10.6201783827        5.5780424444
  H        20.1529715951        9.9826831412        7.7555833334
  H        10.7903677802        5.5258762905       10.0516097407
  H        15.1309740478       10.2600255818        4.7299075609
  H        13.5506690533       10.6114344397        5.3629390002
  H        14.9120015581       11.5612231288        5.7865170639
  H         9.2085144699        9.7176348194       10.4841156666
      57
 i =      667, time =      333.500, E =      -287.9558118307
  C        17.3025781535        9.6893810661        6.0232912217
  C        16.3516774404        9.5571156805        7.0504498480
  C        16.8068141742        9.5618265978        8.4301619150
  C        18.1933384478        9.7273611260        8.6732831180
  C        19.0871599022        9.8634318951        7.5364057398
  C        18.6413059669        9.7193350620        6.2501187842
  C        15.8847507822        9.2035587994        9.5044111508
  C        14.4326590493        9.2332480924        9.1740186214
  C        14.0334169015        9.9903952087        7.9217540778
  C        14.8660126449        9.5805301607        6.6621842766
  C        13.5182785555        8.8573494424       10.2062871136
  C        12.0367284673        8.9210412727        9.9444202569
  C        11.6466892365        9.9785133895        8.9076201031
  C        12.5363677909        9.8529367508        7.6353665211
  C        11.5224827323        7.5179014609        9.4802060871
  C        10.4918210106        7.3554169553        8.5105961963
  C         9.5876090862        8.4554021743        8.1813794808
  C        10.1330215769        9.9165227909        8.6380956804
  N         9.2130364911       10.5390279789        9.8069957852
  C         9.8201781841       11.7218220515       10.4210117036
  O        11.2789067557        9.1462763690       11.1504999915
  O        11.8832868267        6.5878573441       10.2397477631
  C         9.9053466807        6.0215369726        8.4549380754
  O         9.9429021877        5.1984622386        9.4703968218
  O         8.5895927893        8.3804051705        7.4822093102
  O        13.9010687283        8.4226810937       11.3868372381
  O        14.4792183914        8.2414528658        6.1336501700
  O        16.3168556835        8.9800105236       10.7024276774
  O        18.7526045094        9.6890231680        9.9147430284
  N         9.0136533610        5.7195643711        7.5380555226
  C         7.7922840647       10.8629489277        9.3669663952
  H        16.9314871863        9.6152923939        4.9853907957
  H        19.3480142680        9.6439492950        5.4392951833
  H         9.9855869726       10.5124178706        7.7739699612
  H        15.2081549875        7.6986783688        6.4409975749
  H        14.2886945964       11.0947299246        8.1040333532
  H        12.2126867298       10.5882796206        6.8576378294
  H        12.3447789181        8.8562750059        7.2102075415
  H        17.9966860786        9.4658528082       10.4940714914
  H        14.9004846759        8.6377243382       11.3876954841
  H         7.1115777378       10.4131651651       10.1012587610
  H         7.6647992252       11.9004510340        9.5638865257
  H         7.5710796779       10.4687600192        8.3530091455
  H        10.7938813777       11.5562289513       10.8746201902
  H         9.9581136544       12.5262345287        9.6748773667
  H         9.1820414453       12.0635851314       11.2606510855
  H         8.5027391225        4.8420415491        7.5981238249
  H         9.0324579592        6.1134095509        6.6621490402
  H        11.7659771810        8.6609294283       11.8255627746
  H        11.9266179574       10.9538684893        9.2984525202
  C        14.5965337903       10.6202693613        5.5770939841
  H        20.1564645042        9.9752464001        7.7509497709
  H        10.7963966341        5.5264496253       10.0398317197
  H        15.1360115614       10.2624841597        4.7296364858
  H        13.5419968491       10.6159786676        5.3693585626
  H        14.9182621186       11.5508984463        5.7782375217
  H         9.2197373071        9.7146060761       10.4877016614
      57
 i =      668, time =      334.000, E =      -287.9570575710
  C        17.3001819377        9.6911370215        6.0203683187
  C        16.3536919216        9.5583612597        7.0517725018
  C        16.8082761343        9.5634300279        8.4332803233
  C        18.1918374455        9.7289521868        8.6710059412
  C        19.0855873361        9.8625286250        7.5390972964
  C        18.6379651197        9.7160063868        6.2517177699
  C        15.8828136399        9.2051132352        9.5027076771
  C        14.4350000506        9.2340445125        9.1750120777
  C        14.0310525886        9.9876477325        7.9202131679
  C        14.8656101550        9.5805139127        6.6622493154
  C        13.5227185058        8.8554640791       10.2017549843
  C        12.0395032873        8.9236854710        9.9438882712
  C        11.6450421986        9.9789127927        8.9074372973
  C        12.5355680134        9.8498259534        7.6356468026
  C        11.5212608578        7.5156022982        9.4803844678
  C        10.4912463894        7.3597649319        8.5083170439
  C         9.5848315838        8.4521315015        8.1783037953
  C        10.1331055351        9.9162171414        8.6376809291
  N         9.2108715329       10.5400530599        9.8093006688
  C         9.8204934672       11.7251631532       10.4213820205
  O        11.2777324403        9.1447219317       11.1514075977
  O        11.8823696153        6.5881686117       10.2448512415
  C         9.9104336446        6.0202774813        8.4516015199
  O         9.9406129459        5.1987227938        9.4696752223
  O         8.5933820274        8.3815226621        7.4827673870
  O        13.9015405719        8.4256828978       11.3868530237
  O        14.4786298851        8.2407745507        6.1331548185
  O        16.3168806429        8.9801207406       10.6988924886
  O        18.7572131580        9.6895478703        9.9124357690
  N         9.0157413012        5.7191013697        7.5386280797
  C         7.7958694805       10.8647645179        9.3668135159
  H        16.9320196390        9.6201955250        4.9820706869
  H        19.3552800719        9.6363449008        5.4325740578
  H         9.9842684778       10.5107794455        7.7826704823
  H        15.2223297017        7.6969644616        6.4409898669
  H        14.2857911104       11.0857413716        8.1056358695
  H        12.2071518361       10.5760879817        6.8486329082
  H        12.3339469012        8.8455473888        7.1982125991
  H        17.9842085247        9.4654462430       10.5077238177
  H        14.9075236519        8.6411439766       11.3982026742
  H         7.1143312230       10.4015294369       10.0950185931
  H         7.6666135955       11.8941747528        9.5632193683
  H         7.5650543957       10.4843019088        8.3472628878
  H        10.7856514905       11.5660848127       10.8699653372
  H         9.9520610740       12.5292394368        9.6796872909
  H         9.1684593796       12.0523868862       11.2544411465
  H         8.4991301076        4.8444287810        7.5919106797
  H         9.0458675103        6.1194106383        6.6503609302
  H        11.7675516129        8.6749497452       11.8269175183
  H        11.9245504306       10.9522346075        9.2978143758
  C        14.5958618300       10.6195952413        5.5760738946
  H        20.1592257308        9.9675962933        7.7464634721
  H        10.8012498126        5.5273524074       10.0270541628
  H        15.1413364274       10.2646653339        4.7265774216
  H        13.5319798585       10.6206875089        5.3746564251
  H        14.9273326165       11.5489694348        5.7726652173
  H         9.2309223637        9.7147212700       10.4901791087
      57
 i =      669, time =      334.500, E =      -287.9583921837
  C        17.2972609387        9.6926653333        6.0173019475
  C        16.3557839376        9.5597947185        7.0530860642
  C        16.8095955355        9.5649077836        8.4361817644
  C        18.1906647054        9.7305432477        8.6685741799
  C        19.0841049017        9.8615703164        7.5421551760
  C        18.6349620256        9.7127777779        6.2533362551
  C        15.8807790209        9.2067820631        9.5010212071
  C        14.4373122901        9.2347865014        9.1763578532
  C        14.0287034536        9.9849795389        7.9187588267
  C        14.8652645327        9.5804793324        6.6624742382
  C        13.5273429660        8.8537923660       10.1967358583
  C        12.0421281935        8.9261626995        9.9432111631
  C        11.6435140405        9.9793008426        8.9073329793
  C        12.5345357280        9.8466085966        7.6357840822
  C        11.5200374590        7.5134241118        9.4807817860
  C        10.4905477936        7.3640525761        8.5058178769
  C         9.5825646388        8.4490690230        8.1755758910
  C        10.1331609508        9.9157061895        8.6373926707
  N         9.2089322748       10.5406652627        9.8114683247
  C         9.8207583677       11.7287240130       10.4219065286
  O        11.2765320071        9.1433093239       11.1522124267
  O        11.8814923660        6.5883348340       10.2498949394
  C         9.9156699616        6.0190265623        8.4484187518
  O         9.9383836470        5.1990415547        9.4691171887
  O         8.5969191331        8.3826517741        7.4832441783
  O        13.9020403011        8.4286924901       11.3869336424
  O        14.4781186943        8.2402800178        6.1327177964
  O        16.3167831802        8.9802379372       10.6953015283
  O        18.7616634611        9.6900500517        9.9100540303
  N         9.0177418017        5.7183877855        7.5392345599
  C         7.7993761784       10.8662218355        9.3667215935
  H        16.9331337235        9.6253021574        4.9799825984
  H        19.3622490465        9.6293938513        5.4260982934
  H         9.9812212381       10.5118479162        7.7884803263
  H        15.2359784321        7.6942747263        6.4406305724
  H        14.2823018154       11.0743268914        8.1066798330
  H        12.2019804686       10.5632842848        6.8413241207
  H        12.3240457070        8.8359029597        7.1864217000
  H        17.9723901600        9.4649015334       10.5217796943
  H        14.9153007429        8.6437121751       11.4090748381
  H         7.1171600242       10.3892089025       10.0883271022
  H         7.6679766326       11.8914482599        9.5611898639
  H         7.5597966047       10.5006733961        8.3428804903
  H        10.7785947333       11.5743118001       10.8657033755
  H         9.9451355491       12.5317344299        9.6845775699
  H         9.1550955013       12.0414615527       11.2472717975
  H         8.4958758490        4.8464739845        7.5863590487
  H         9.0589129278        6.1284040586        6.6346875622
  H        11.7698953115        8.6876161300       11.8304960044
  H        11.9220906192       10.9515930105        9.2980543940
  C        14.5949877932       10.6181728812        5.5749664841
  H        20.1610491586        9.9597689773        7.7421997322
  H        10.8049204912        5.5285101397       10.0136355157
  H        15.1466209703       10.2665618744        4.7209864152
  H        13.5213870505       10.6255552098        5.3788606043
  H        14.9391000109       11.5552851280        5.7698157881
  H         9.2418512459        9.7180119236       10.4915336310
      57
 i =      670, time =      335.000, E =      -287.9591899993
  C        17.2938102806        9.6939857880        6.0140899027
  C        16.3579495448        9.5614311983        7.0543962769
  C        16.8107609855        9.5662789147        8.4388647783
  C        18.1898316165        9.7321479643        8.6660253129
  C        19.0827047906        9.8605416132        7.5455547132
  C        18.6323220243        9.7096120757        6.2549383620
  C        15.8786479521        9.2085838035        9.4993279784
  C        14.4396154584        9.2354845948        9.1780298939
  C        14.0263471594        9.9823247220        7.9173747497
  C        14.8649762494        9.5804228156        6.6628566186
  C        13.5321784045        8.8523120529       10.1912351058
  C        12.0446189558        8.9284742544        9.9423877592
  C        11.6420932505        9.9796717735        8.9072997759
  C        12.5332330772        9.8431933782        7.6357402200
  C        11.5188138448        7.5113666844        9.4814137080
  C        10.4897449388        7.3682665236        8.5031031089
  C         9.5808597741        8.4462182791        8.1732068162
  C        10.1331848455        9.9149709195        8.6372547132
  N         9.2072357617       10.5408845799        9.8134973036
  C         9.8208916857       11.7325157435       10.4225687970
  O        11.2752881296        9.1420335477       11.1528975828
  O        11.8806343785        6.5883656216       10.2549181801
  C         9.9210662920        6.0177815506        8.4453667783
  O         9.9362136272        5.1994242054        9.4687003556
  O         8.6001793099        8.3837995786        7.4835993820
  O        13.9026008800        8.4317478208       11.3870761734
  O        14.4777480354        8.2399154809        6.1323608490
  O        16.3165668163        8.9803655796       10.6916369940
  O        18.7659112457        9.6905098611        9.9076364718
  N         9.0196865903        5.7175029882        7.5397043993
  C         7.8028165738       10.8672971324        9.3666845801
  H        16.9347315133        9.6306298764        4.9789675506
  H        19.3683426465        9.6230832313        5.4205435644
  H         9.9763857554       10.5157967118        7.7911631688
  H        15.2482250539        7.6913074287        6.4394923445
  H        14.2782609210       11.0608721340        8.1072052834
  H        12.1971715749       10.5498699858        6.8357184124
  H        12.3151999380        8.8278647260        7.1752031291
  H        17.9623836316        9.4645655515       10.5351696832
  H        14.9233511803        8.6454053304       11.4201949707
  H         7.1201351044       10.3762780175       10.0810204956
  H         7.6688244300       11.8925834094        9.5580327456
  H         7.5554278372       10.5179367996        8.3398648641
  H        10.7733300126       11.5808702537       10.8621778134
  H         9.9372926179       12.5339890996        9.6893521215
  H         9.1419137678       12.0308944478       11.2392670361
  H         8.4929761582        4.8481849671        7.5814300118
  H         9.0716085534        6.1393960367        6.6171456020
  H        11.7732755591        8.6988952123       11.8365796768
  H        11.9192557585       10.9520328599        9.2991618586
  C        14.5939106584       10.6160888648        5.5737494732
  H        20.1618285567        9.9516989411        7.7381885040
  H        10.8074859927        5.5298543506        9.9997769540
  H        15.1515599569       10.2682586157        4.7131779905
  H        13.5108469021       10.6306467440        5.3820735262
  H        14.9532077553       11.5686639326        5.7694070643
  H         9.2524628207        9.7243660114       10.4919038237
      57
 i =      671, time =      335.500, E =      -287.9589921252
  C        17.2898921578        9.6950939680        6.0107931956
  C        16.3601464919        9.5632590668        7.0556864048
  C        16.8117428631        9.5675383497        8.4412808310
  C        18.1893613522        9.7337512972        8.6634396765
  C        19.0814000169        9.8594435267        7.5492118562
  C        18.6301021411        9.7065284577        6.2564718815
  C        15.8764589726        9.2105071240        9.4976346184
  C        14.4418905998        9.2361388794        9.1799716220
  C        14.0239987239        9.9796512012        7.9160672436
  C        14.8647510802        9.5803402792        6.6633885335
  C        13.5371668455        8.8510258083       10.1853552094
  C        12.0469491352        8.9305810616        9.9414310145
  C        11.6407939056        9.9800199653        8.9073331423
  C        12.5316486488        9.8395548618        7.6354889458
  C        11.5176115971        7.5094640199        9.4822866401
  C        10.4888739392        7.3723209765        8.5002251199
  C         9.5797943495        8.4436332721        8.1712454012
  C        10.1331682675        9.9140247775        8.6372639704
  N         9.2058289634       10.5407372099        9.8153421048
  C         9.8208229798       11.7364806021       10.4233454062
  O        11.2740174108        9.1409004161       11.1534522073
  O        11.8797911689        6.5882685522       10.2598716190
  C         9.9265366387        6.0165615327        8.4424706426
  O         9.9341388658        5.1998699147        9.4684102730
  O         8.6030838597        8.3849551542        7.4837889078
  O        13.9032439424        8.4348343144       11.3872742575
  O        14.4775779106        8.2396430092        6.1321076214
  O        16.3162376682        8.9805049837       10.6879440043
  O        18.7698568422        9.6909065732        9.9052491941
  N         9.0215792354        5.7165397976        7.5398640472
  C         7.8061426562       10.8679778341        9.3667080431
  H        16.9366503187        9.6361013559        4.9787924378
  H        19.3729851683        9.6175065351        5.4165584244
  H         9.9698484056       10.5224931520        7.7907742889
  H        15.2581361121        7.6886825062        6.4372441247
  H        14.2738007943       11.0461213843        8.1072689714
  H        12.1927789311       10.5361377334        6.8318554806
  H        12.3076562028        8.8219432257        7.1650548344
  H        17.9552095818        9.4646933759       10.5468227678
  H        14.9310892436        8.6461724941       11.4312449605
  H         7.1232646432       10.3630386529       10.0730760121
  H         7.6691180109       11.8975304177        9.5539779631
  H         7.5521292694       10.5358184707        8.3381794725
  H        10.7704285818       11.5856411389       10.8597321815
  H         9.9286301984       12.5362459645        9.6937222319
  H         9.1290854931       12.0209558727       11.2307151077
  H         8.4904819291        4.8495405366        7.5771588499
  H         9.0836967224        6.1512204055        6.6000074445
  H        11.7777055854        8.7087503804       11.8450589521
  H        11.9160938291       10.9535600794        9.3010766306
  C        14.5926778125       10.6135207872        5.5724265776
  H        20.1615126836        9.9434658145        7.7345460397
  H        10.8090000971        5.5312893234        9.9859421177
  H        15.1557300583       10.2698566774        4.7036769254
  H        13.5011271953       10.6359386506        5.3843368017
  H        14.9687743933       11.5869944827        5.7710164588
  H         9.2625164574        9.7334150081       10.4915409328
      57
 i =      672, time =      336.000, E =      -287.9576229202
  C        17.2855213423        9.6960053167        6.0074286218
  C        16.3623661073        9.5652940227        7.0569607770
  C        16.8125327359        9.5687027611        8.4434235596
  C        18.1892601044        9.7353628584        8.6608550958
  C        19.0801777467        9.8582594079        7.5530960556
  C        18.6283017549        9.7034974486        6.2579223111
  C        15.8742177356        9.2125702282        9.4959229318
  C        14.4441566266        9.2367624302        9.1821505541
  C        14.0216323507        9.9768735506        7.9148191243
  C        14.8645902276        9.5802256552        6.6640688489
  C        13.5423256779        8.8499119616       10.1791131611
  C        12.0491329311        8.9324806211        9.9403407187
  C        11.6396083389        9.9803522329        8.9074301398
  C        12.5297550371        9.8356206605        7.6350148840
  C        11.5164318508        7.5077160454        9.4834186113
  C        10.4879609823        7.3761973712        8.4971957488
  C         9.5794113784        8.4413235514        8.1696959191
  C        10.1330971498        9.9128887034        8.6373872247
  N         9.2047312806       10.5402631054        9.8169806725
  C         9.8205035176       11.7406191253       10.4242299112
  O        11.2727291108        9.1398852688       11.1538942556
  O        11.8789457067        6.5880504923       10.2647829386
  C         9.9320756765        6.0153665610        8.4397014382
  O         9.9321604529        5.2003836461        9.4682263032
  O         8.6056110411        8.3861278636        7.4837785506
  O        13.9039970401        8.4379858764       11.3875229969
  O        14.4776496827        8.2394299755        6.1319708268
  O        16.3157972240        8.9806593478       10.6842084358
  O        18.7734848395        9.6912330085        9.9029068784
  N         9.0234583726        5.7155668419        7.5395709093
  C         7.8093604766       10.8682990584        9.3668069305
  H        16.9387212737        9.6417228163        4.9791276903
  H        19.3758224441        9.6126493264        5.4145637624
  H         9.9616862571       10.5316316864        7.7877346393
  H        15.2651743953        7.6868164902        6.4336276782
  H        14.2690154861       11.0307218986        8.1069609693
  H        12.1887512107       10.5222226945        6.8296197155
  H        12.3014838628        8.8183649983        7.1562265349
  H        17.9514668612        9.4654552283       10.5560970280
  H        14.9380986939        8.6459973329       11.4420810070
  H         7.1265861479       10.3495833923       10.0643771376
  H         7.6688759511       11.9059114372        9.5491482382
  H         7.5499950244       10.5542843639        8.3376484666
  H        10.7701654694       11.5886570042       10.8585577796
  H         9.9191279106       12.5387780713        9.6974814112
  H         9.1165544893       12.0117453598       11.2217989725
  H         8.4884030981        4.8505560195        7.5734924284
  H         9.0950914800        6.1630123351        6.5849696874
  H        11.7830558750        8.7174966410       11.8556344119
  H        11.9125906403       10.9561106917        9.3037243747
  C        14.5913375338       10.6106335841        5.5709831481
  H        20.1601340186        9.9350254847        7.7313392546
  H        10.8095799819        5.5327398867        9.9723944708
  H        15.1587792109       10.2715107530        4.6929240678
  H        13.4927499446       10.6414854741        5.3857355035
  H        14.9850125862       11.6081077515        5.7741582805
  H         9.2719508323        9.7447412723       10.4908241595
      57
 i =      673, time =      336.500, E =      -287.9553270950
  C        17.2808042630        9.6967165761        6.0040834647
  C        16.3645558637        9.5675133404        7.0581992616
  C        16.8131105375        9.5697665292        8.4452447249
  C        18.1895308285        9.7369601791        8.6583561872
  C        19.0790453389        9.8569944191        7.5571013972
  C        18.6269386954        9.7005501162        6.2592595097
  C        15.8719751041        9.2147516830        9.4942115569
  C        14.4463894780        9.2373582155        9.1844888665
  C        14.0192652566        9.9739516000        7.9136359518
  C        14.8644978821        9.5800747783        6.6648835752
  C        13.5475699776        8.8489695287       10.1726487374
  C        12.0511433490        8.9341335834        9.9391378876
  C        11.6385523264        9.9806748412        8.9075878270
  C        12.5275669443        9.8314025770        7.6343236988
  C        11.5152977394        7.5061549982        9.4848068593
  C        10.4870527580        7.3798021046        8.4940871613
  C         9.5797503963        8.4393443426        8.1685845602
  C        10.1329540120        9.9116212523        8.6375674695
  N         9.2039819503       10.5395210390        9.8183510706
  C         9.8199147892       11.7448510784       10.4252060314
  O        11.2714676246        9.1389760196       11.1542478615
  O        11.8780980506        6.5877218432       10.2695837973
  C         9.9375677520        6.0142197261        8.4370798747
  O         9.9303167323        5.2009606785        9.4681315573
  O         8.6076975526        8.3873061493        7.4835400249
  O        13.9048689989        8.4411748469       11.3878120862
  O        14.4779887041        8.2392595967        6.1319601003
  O        16.3152542509        8.9808286434       10.6804865236
  O        18.7767244137        9.6914806934        9.9006585807
  N         9.0253287174        5.7146577737        7.5387197494
  C         7.8124142541       10.8683160106        9.3670021015
  H        16.9407126652        9.6473920878        4.9795770586
  H        19.3765790178        9.6085803998        5.4148712867
  H         9.9521966459       10.5425371827        7.7827748741
  H        15.2688951949        7.6859930731        6.4285518150
  H        14.2641114337       11.0157100961        8.1063980790
  H        12.1850871814       10.5085794932        6.8288727373
  H        12.2968309065        8.8172669713        7.1490649702
  H        17.9516115517        9.4669444702       10.5623650102
  H        14.9438898002        8.6448793048       11.4523525642
  H         7.1300495581       10.3362527114       10.0550040549
  H         7.6681618134       11.9168932752        9.5437159186
  H         7.5491415029       10.5729150522        8.3380213066
  H        10.7725547288       11.5899491505       10.8587469640
  H         9.9089553732       12.5417820494        9.7003773951
  H         9.1044938779       12.0035328305       11.2128884543
  H         8.4867926837        4.8512348777        7.5704402723
  H         9.1054777970        6.1738601842        6.5736072711
  H        11.7889328136        8.7254013816       11.8675655412
  H        11.9087856891       10.9594998193        9.3069490759
  C        14.5899703229       10.6076395518        5.5694310339
  H        20.1578226337        9.9265010496        7.7287084014
  H        10.8093496316        5.5341041946        9.9596717233
  H        15.1603141641       10.2733500046        4.6815729400
  H        13.4862951716       10.6472297001        5.3863189519
  H        15.0008293387       11.6295219563        5.7783026922
  H         9.2805391301        9.7575690245       10.4902611693
      57
 i =      674, time =      337.000, E =      -287.9525695491
  C        17.2757723504        9.6972402087        6.0007855009
  C        16.3667034194        9.5699326645        7.0594054461
  C        16.8134746537        9.5707458419        8.4467354882
  C        18.1901691447        9.7385496487        8.6559766631
  C        19.0779848434        9.8556310482        7.5611939262
  C        18.6259815531        9.6976635647        6.2604921677
  C        15.8697421445        9.2170681977        9.4924912391
  C        14.4486076944        9.2379427444        9.1869458022
  C        14.0168692272        9.9707902303        7.9124995221
  C        14.8644747945        9.5798809795        6.6658310884
  C        13.5529073208        8.8481760438       10.1659881375
  C        12.0529947294        8.9355356900        9.9378232108
  C        11.6376199438        9.9810046505        8.9078064636
  C        12.5250697363        9.8268484764        7.6334237022
  C        11.5142098662        7.5047792848        9.4864702964
  C        10.4861816247        7.3831137697        8.4909182506
  C         9.5808309496        8.4377088760        8.1678986230
  C        10.1327167198        9.9102690716        8.6377380452
  N         9.2035975447       10.5385684218        9.8194151931
  C         9.8190570596       11.7491738937       10.4262804412
  O        11.2702594710        9.1381389617       11.1545541232
  O        11.8772329365        6.5872885419       10.2742962540
  C         9.9429950207        6.0131223272        8.4345714192
  O         9.9286091121        5.2016054845        9.4681061561
  O         8.6093360677        8.3885014704        7.4830519266
  O        13.9058779889        8.4444309631       11.3881348986
  O        14.4786066633        8.2391228789        6.1320770863
  O        16.3146082008        8.9810152588       10.6767632888
  O        18.7795837685        9.6916508533        9.8985011975
  N         9.0272312588        5.7138532688        7.5372322589
  C         7.8153092226       10.8681076839        9.3673208303
  H        16.9424212067        9.6531133703        4.9797216760
  H        19.3751684934        9.6052662213        5.4176057550
  H         9.9415719522       10.5545843664        7.7767105169
  H        15.2692177338        7.6862930924        6.4219515098
  H        14.2592142665       11.0018765000        8.1057031655
  H        12.1816868255       10.4954460886        6.8293765523
  H        12.2936884650        8.8185643472        7.1436782049
  H        17.9558721170        9.4692250203       10.5653343362
  H        14.9481696275        8.6428269299       11.4619204317
  H         7.1336402485       10.3231176249       10.0449064843
  H         7.6670644011       11.9296033290        9.5377400368
  H         7.5496275099       10.5916165121        8.3389682679
  H        10.7773317797       11.5896637193       10.8602443181
  H         9.8981127843       12.5454530184        9.7022740133
  H         9.0928363975       11.9964057486       11.2041931585
  H         8.4856739212        4.8516168949        7.5679381779
  H         9.1147569731        6.1832589278        6.5668024381
  H        11.7949489640        8.7329456474       11.8801675497
  H        11.9046448024       10.9635329799        9.3106190665
  C        14.5886299216       10.6046722392        5.5677536938
  H        20.1547476067        9.9178623489        7.7267417672
  H        10.8084592822        5.5353123440        9.9480639041
  H        15.1600381808       10.2755228424        4.6700492223
  H        13.4820672748       10.6532115229        5.3861534476
  H        15.0155321060       11.6494589440        5.7830378032
  H         9.2882513241        9.7712236737       10.4904388939
      57
 i =      675, time =      337.500, E =      -287.9499489870
  C        17.2705356531        9.6975791864        5.9976113358
  C        16.3687633087        9.5725324116        7.0605649846
  C        16.8136220643        9.5716424853        8.4478638289
  C        18.1911556184        9.7401129184        8.6537818006
  C        19.0769925004        9.8541713422        7.5652796078
  C        18.6253988258        9.6948604258        6.2616222571
  C        15.8675656043        9.2195017663        9.4907830540
  C        14.4507969996        9.2385257381        9.1894407275
  C        14.0144516752        9.9673440174        7.9114090164
  C        14.8645218182        9.5796406228        6.6668955261
  C        13.5582622993        8.8475205341       10.1592580728
  C        12.0546739853        8.9366610709        9.9364167999
  C        11.6368192320        9.9813563244        8.9080839661
  C        12.5222911327        9.8219835231        7.6323468505
  C        11.5131843195        7.5036070784        9.4884036961
  C        10.4853954916        7.3860608369        8.4877578178
  C         9.5826435281        8.4364565788        8.1676254551
  C        10.1323644654        9.9089020615        8.6378277466
  N         9.2035989088       10.5374795261        9.8201150094
  C         9.8179640328       11.7535233993       10.4274483085
  O        11.2691510860        9.1373539440       11.1548521739
  O        11.8763481555        6.5867624312       10.2788718408
  C         9.9482549154        6.0120921404        8.4321771041
  O         9.9270647457        5.2023130715        9.4681309725
  O         8.6105040972        8.3897082466        7.4823074326
  O        13.9070223271        8.4477342549       11.3884792937
  O        14.4794908777        8.2390248309        6.1323165236
  O        16.3138667789        8.9812183927       10.6730767722
  O        18.7820385182        9.6917448973        9.8964562200
  N         9.0291791771        5.7131920074        7.5350813903
  C         7.8180101010       10.8677637830        9.3677870985
  H        16.9436221641        9.6588094701        4.9791494058
  H        19.3716594546        9.6027107812        5.4227043937
  H         9.9301864832       10.5669284275        7.7704776547
  H        15.2662937434        7.6876225287        6.4139489494
  H        14.2545131092       10.9901820670        8.1050070874
  H        12.1784827143       10.4832874237        6.8308423968
  H        12.2920529254        8.8220015413        7.1401796989
  H        17.9642820337        9.4722915791       10.5648163350
  H        14.9506574171        8.6398911197       11.4705171675
  H         7.1372621453       10.3104192470       10.0342131904
  H         7.6657033698       11.9428997923        9.5313634708
  H         7.5514917944       10.6100107317        8.3400984001
  H        10.7839259669       11.5880024143       10.8628638400
  H         9.8867678084       12.5498664807        9.7030685577
  H         9.0816866448       11.9905453693       11.1960467149
  H         8.4850930114        4.8517479112        7.5659562216
  H         9.1227048750        6.1907428563        6.5651582451
  H        11.8006022969        8.7404872987       11.8925285305
  H        11.9001918096       10.9679182819        9.3145317579
  C        14.5873843580       10.6018789668        5.5659591165
  H        20.1511756701        9.9092098115        7.7255617839
  H        10.8070772257        5.5362829304        9.9380266998
  H        15.1577113599       10.2781205917        4.6588951612
  H        13.4803082912       10.6593781116        5.3852969545
  H        15.0283463766       11.6662203867        5.7879569426
  H         9.2949633005        9.7847792800       10.4919890056
      57
 i =      676, time =      338.000, E =      -287.9481163923
  C        17.2652405009        9.6977373156        5.9946482019
  C        16.3706795280        9.5752742845        7.0616580624
  C        16.8135579777        9.5724551966        8.4485996659
  C        18.1924514043        9.7416222860        8.6518412296
  C        19.0760685019        9.8526277180        7.5692427741
  C        18.6251400717        9.6921799464        6.2626589380
  C        15.8655052966        9.2220172677        9.4891215705
  C        14.4529313099        9.2391153283        9.1918752504
  C        14.0120363816        9.9636053127        7.9103706864
  C        14.8646373926        9.5793525071        6.6680516144
  C        13.5635251781        8.8469922409       10.1526264559
  C        12.0561626666        8.9374837729        9.9349485179
  C        11.6361591429        9.9817426109        8.9084155425
  C        12.5192863426        9.8168794288        7.6311443433
  C        11.5122409026        7.5026572142        9.4905849333
  C        10.4847461801        7.3885642644        8.4846929972
  C         9.5851364033        8.4356263222        8.1677346918
  C        10.1318813374        9.9075951972        8.6377724497
  N         9.2039958231       10.5363350026        9.8203985776
  C         9.8166956986       11.7578149512       10.4286975839
  O        11.2681906348        9.1366081456       11.1551765176
  O        11.8754470841        6.5861602314       10.2832389528
  C         9.9532177420        6.0111504228        8.4299074629
  O         9.9257148467        5.2030734046        9.4681868952
  O         8.6111938690        8.3909141829        7.4813181344
  O        13.9082855987        8.4510434162       11.3888298969
  O        14.4806020008        8.2389819102        6.1326641079
  O        16.3130431390        8.9814351652       10.6694826974
  O        18.7840694185        9.6917678186        9.8945467734
  N         9.0311728730        5.7126993334        7.5322952526
  C         7.8204737071       10.8673775909        9.3684161218
  H        16.9441177435        9.6643764290        4.9775248467
  H        19.3663254356        9.6009017450        5.4298708969
  H         9.9184999396       10.5786779488        7.7649896784
  H        15.2606064172        7.6896866170        6.4048280516
  H        14.2501880604       10.9814702703        8.1044244729
  H        12.1754118881       10.4726267964        6.8329272058
  H        12.2918503351        8.8271025555        7.1385779365
  H        17.9766027900        9.4760707312       10.5608579848
  H        14.9511775626        8.6361705415       11.4778727768
  H         7.1407727185       10.2984321684       10.0231526752
  H         7.6642135319       11.9555767651        9.5247852339
  H         7.5547206616       10.6276264258        8.3409943399
  H        10.7915232651       11.5852488176       10.8663011992
  H         9.8751719329       12.5549774298        9.7027537001
  H         9.0712052817       11.9861187398       11.1887963719
  H         8.4850944155        4.8516946618        7.5644616512
  H         9.1291029668        6.1960188920        6.5688158201
  H        11.8054053874        8.7482808912       11.9037286620
  H        11.8954863799       10.9723159438        9.3184503042
  C        14.5862996092       10.5993895082        5.5640701591
  H        20.1474399961        9.9006941996        7.7252779052
  H        10.8053914320        5.5369462736        9.9300150416
  H        15.1532232814       10.2811744938        4.6486313133
  H        13.4810790506       10.6656344072        5.3838186490
  H        15.0386166725       11.6784610493        5.7926963777
  H         9.3005554021        9.7972649629       10.4954826173
      57
 i =      677, time =      338.500, E =      -287.9473579560
  C        17.2598444920        9.6977250642        5.9918660995
  C        16.3724657331        9.5782158307        7.0627048509
  C        16.8132924339        9.5732129857        8.4489450891
  C        18.1940535908        9.7431036228        8.6501469949
  C        19.0751806364        9.8509587647        7.5731132845
  C        18.6251286588        9.6895666546        6.2636608071
  C        15.8635478958        9.2246675629        9.4874851321
  C        14.4550611396        9.2397419996        9.1942367321
  C        14.0095650570        9.9594571336        7.9093564442
  C        14.8648227055        9.5790061079        6.6693134416
  C        13.5687719527        8.8465598201       10.1460234897
  C        12.0574980196        8.9380114449        9.9333963902
  C        11.6356220647        9.9821881665        8.9088070636
  C        12.5160110149        9.8114428178        7.6298333076
  C        11.5113638331        7.5019103748        9.4930655055
  C        10.4842612118        7.3906416754        8.4817014929
  C         9.5883230625        8.4352220825        8.1681847736
  C        10.1312377153        9.9063692025        8.6375190077
  N         9.2048052449       10.5351650842        9.8202383807
  C         9.8152760319       11.7621240955       10.4300583729
  O        11.2673850070        9.1358674699       11.1555657716
  O        11.8745011402        6.5854780631       10.2874849358
  C         9.9579341586        6.0102832682        8.4276912655
  O         9.9245401249        5.2039031344        9.4682573629
  O         8.6114392677        8.3921499857        7.4800716191
  O        13.9096892298        8.4544335503       11.3891827977
  O        14.4819216031        8.2390199628        6.1331118927
  O        16.3121214430        8.9816697754       10.6659047635
  O        18.7857470437        9.6917290339        9.8927171514
  N         9.0332816712        5.7123670135        7.5288382609
  C         7.8227513025       10.8670206261        9.3692372025
  H        16.9437754809        9.6699159620        4.9745721856
  H        19.3594111585        9.5997382867        5.4388855034
  H         9.9065453494       10.5894476890        7.7608316560
  H        15.2527146895        7.6920845903        6.3946409370
  H        14.2462068967       10.9760014163        8.1040085809
  H        12.1723022876       10.4635740232        6.8353565535
  H        12.2929338170        8.8334009286        7.1387126788
  H        17.9928181138        9.4805728222       10.5535931996
  H        14.9496923401        8.6316536239       11.4840270986
  H         7.1441340323       10.2869638576       10.0115839470
  H         7.6626681694       11.9669950825        9.5179914159
  H         7.5593919125       10.6446433907        8.3412921823
  H        10.7994879834       11.5816289289       10.8703232475
  H         9.8631748277       12.5608317215        9.7014048308
  H         9.0611818714       11.9830939417       11.1824853693
  H         8.4857157335        4.8515318013        7.5633596581
  H         9.1340083901        6.1991879829        6.5776248881
  H        11.8091341576        8.7567674691       11.9133859040
  H        11.8904325025       10.9765492411        9.3222809150
  C        14.5853943261       10.5972151986        5.5620478096
  H        20.1437548587        9.8921600171        7.7259702499
  H        10.8035198268        5.5372722173        9.9241344909
  H        15.1464109336       10.2847766991        4.6393072059
  H        13.4842955809       10.6721065692        5.3817338891
  H        15.0462264429       11.6856687344        5.7971312100
  H         9.3051333695        9.8083016370       10.5014774055
      57
 i =      678, time =      339.000, E =      -287.9476029053
  C        17.2545014802        9.6975485167        5.9893306172
  C        16.3740656789        9.5813094824        7.0636855544
  C        16.8128450553        9.5739158457        8.4488819443
  C        18.1959006701        9.7445262304        8.6487550571
  C        19.0743336716        9.8491825570        7.5767777780
  C        18.6252819119        9.6870659551        6.2646594592
  C        15.8617570478        9.2274093521        9.4859165834
  C        14.4571572578        9.2404150323        9.1964214366
  C        14.0070753087        9.9549532879        7.9083807455
  C        14.8650730248        9.5786025106        6.6706495300
  C        13.5738801432        8.8462100075       10.1396258238
  C        12.0586643674        8.9382260183        9.9317940042
  C        11.6352115585        9.9826993790        8.9092501477
  C        12.5125402364        9.8057904991        7.6284823451
  C        11.5105704053        7.5013780100        9.4958103056
  C        10.4839900652        7.3922258494        8.4788745925
  C         9.5920998619        8.4352721264        8.1689154106
  C        10.1304268606        9.9052838740        8.6370327014
  N         9.2060222990       10.5340265415        9.8196186223
  C         9.8137782175       11.7663733542       10.4315092757
  O        11.2667680107        9.1351314793       11.1560363261
  O        11.8735157608        6.5847355805       10.2915372915
  C         9.9622747425        6.0095102457        8.4255424192
  O         9.9235691868        5.2047897717        9.4683245005
  O         8.6112654773        8.3934009279        7.4786041161
  O        13.9111996018        8.4578543305       11.3895198700
  O        14.4833721326        8.2391761486        6.1336336240
  O        16.3111175273        8.9819177610       10.6623974495
  O        18.7870865361        9.6916414633        9.8909696728
  N         9.0354970004        5.7121882820        7.5248166632
  C         7.8248087751       10.8667660622        9.3702445491
  H        16.9425054459        9.6753278956        4.9702324187
  H        19.3515182491        9.5991627809        5.4490839678
  H         9.8947722409       10.5985308032        7.7586251578
  H        15.2436480016        7.6941740555        6.3838617012
  H        14.2426263094       10.9740165366        8.1037802017
  H        12.1691101109       10.4565727902        6.8378012091
  H        12.2950972043        8.8400738504        7.1403673758
  H        18.0121794263        9.4856016269       10.5435774315
  H        14.9462764397        8.6264913356       11.4887995958
  H         7.1471625473       10.2762313409        9.9997982367
  H         7.6611800862       11.9762103094        9.5112385320
  H         7.5654417326       10.6606148752        8.3406540804
  H        10.8068906335       11.5774977908       10.8745520378
  H         9.8510724680       12.5671977009        9.6992001079
  H         9.0518078674       11.9815586333       11.1773701914
  H         8.4869817247        4.8513394448        7.5626019180
  H         9.1372953363        6.2003771163        6.5908566902
  H        11.8115041772        8.7659914702       11.9208814631
  H        11.8851276184       10.9803037358        9.3257962587
  C        14.5847195960       10.5954346069        5.5599312304
  H        20.1404629874        9.8837666353        7.7277032116
  H        10.8016236571        5.5372239634        9.9207113548
  H        15.1373957941       10.2888529824        4.6312381403
  H        13.4896695190       10.6786862859        5.3791138834
  H        15.0508366324       11.6872325635        5.8010205924
  H         9.3086090868        9.8172887868       10.5101640360
      57
 i =      679, time =      339.500, E =      -287.9484064545
  C        17.2493045616        9.6972156499        5.9870606908
  C        16.3754445091        9.5845351252        7.0645922733
  C        16.8122393268        9.5745727261        8.4484046637
  C        18.1979391584        9.7458750585        8.6476945720
  C        19.0735274835        9.8473022590        7.5801700572
  C        18.6255053209        9.6846962176        6.2657059272
  C        15.8601741303        9.2302247674        9.4844418833
  C        14.4592122350        9.2411501191        9.1983529690
  C        14.0045851707        9.9501386264        7.9074515551
  C        14.8653837972        9.5781399549        6.6720389253
  C        13.5787817313        8.8459239047       10.1335375402
  C        12.0596625580        8.9381211557        9.9301596918
  C        11.6349216836        9.9832816184        8.9097379525
  C        12.5089207161        9.8000027569        7.6271488855
  C        11.5098663547        7.5010585286        9.4988038377
  C        10.4839723021        7.3932828235        8.4762691428
  C         9.5963749596        8.4357917492        8.1698594067
  C        10.1294417507        9.9043743105        8.6362944189
  N         9.2076428380       10.5329429005        9.8185508288
  C         9.8122556908       11.7705371227       10.4330369781
  O        11.2663544873        9.1343981122       11.1565966696
  O        11.8724872907        6.5839462119       10.2953715849
  C         9.9661674187        6.0088393783        8.4234526762
  O         9.9228153137        5.2057284946        9.4683729153
  O         8.6107158379        8.3946645713        7.4769492120
  O        13.9127896732        8.4612888052       11.3898258823
  O        14.4848770231        8.2394939444        6.1342043782
  O        16.3100391707        8.9821765304       10.6589752177
  O        18.7881436600        9.6915227056        9.8892715212
  N         9.0378272267        5.7121343389        7.5203400093
  C         7.8266419472       10.8666665488        9.3714265997
  H        16.9402843030        9.6805745723        4.9645940380
  H        19.3433086984        9.5990835266        5.4597441968
  H         9.8834742217       10.6054756978        7.7587542910
  H        15.2345320303        7.6952279411        6.3729066264
  H        14.2393858998       10.9753259863        8.1036969890
  H        12.1657882904       10.4518678094        6.8400164016
  H        12.2980860118        8.8462367088        7.1432186874
  H        18.0337859772        9.4909289023       10.5316072492
  H        14.9411287871        8.6208086503       11.4921379212
  H         7.1497061343       10.2662949966        9.9879766403
  H         7.6598238252       11.9826116829        9.5047330706
  H         7.5728352270       10.6753148560        8.3388454542
  H        10.8129615962       11.5731792349       10.8786704575
  H         9.8390469617       12.5738366364        9.6963780647
  H         9.0431825571       11.9815182890       11.1735734577
  H         8.4889092275        4.8511993538        7.5621196070
  H         9.1389543788        6.1999895190        6.6074174158
  H        11.8124074666        8.7759753227       11.9259119915
  H        11.8796377128       10.9833573800        9.3288334915
  C        14.5843081901       10.5940796580        5.5577472672
  H        20.1378249206        9.8755795591        7.7305132551
  H        10.7998122943        5.5367881875        9.9199125909
  H        15.1263504121       10.2933131829        4.6245130471
  H        13.4967792396       10.6853329429        5.3760107596
  H        15.0523459835       11.6829583870        5.8042282598
  H         9.3109504344        9.8240546842       10.5214811293
      57
 i =      680, time =      340.000, E =      -287.9491207364
  C        17.2442861344        9.6967314753        5.9850362389
  C        16.3765833988        9.5879048505        7.0654267818
  C        16.8114963099        9.5751997212        8.4475082299
  C        18.2001318280        9.7471490279        8.6469767544
  C        19.0727599278        9.8453028713        7.5832657683
  C        18.6257015923        9.6824516595        6.2668671438
  C        15.8588230106        9.2331244972        9.4830708700
  C        14.4612391237        9.2419701519        9.1999784220
  C        14.0020919446        9.9450358365        7.9065708829
  C        14.8657528572        9.5776123522        6.6734736142
  C        13.5834595031        8.8456799788       10.1277954662
  C        12.0605047301        8.9376925170        9.9284946096
  C        11.6347407593        9.9839400658        8.9102667041
  C        12.5051626672        9.7941150930        7.6258741628
  C        11.5092480712        7.5009441328        9.5020579494
  C        10.4842430089        7.3937976532        8.4739104478
  C         9.6010893708        8.4367961002        8.1709548311
  C        10.1282708478        9.9036547547        8.6352932445
  N         9.2096760187       10.5319051754        9.8170617985
  C         9.8107355039       11.7746392423       10.4346392987
  O        11.2661455584        9.1336637661       11.1572488952
  O        11.8714017444        6.5831151341       10.2990056457
  C         9.9695897193        6.0082701562        8.4213954724
  O         9.9222820423        5.2067257976        9.4683899318
  O         8.6098370494        8.3959515065        7.4751296061
  O        13.9144418197        8.4647544844       11.3900882652
  O        14.4863720775        8.2400216111        6.1348053369
  O        16.3088839054        8.9824460339       10.6556151743
  O        18.7890080761        9.6913945938        9.8875538329
  N         9.0402999290        5.7121578866        7.5155044067
  C         7.8282688889       10.8667558728        9.3727705262
  H        16.9371264276        9.6856744179        4.9578496224
  H        19.3354386035        9.5993978465        5.4701612282
  H         9.8727886438       10.6100413071        7.7614233297
  H        15.2264374390        7.6945040708        6.3620756517
  H        14.2363295589       10.9794443363        8.1036645583
  H        12.1622947463       10.4495407799        6.8418672063
  H        12.3016423279        8.8510008525        7.1469016911
  H        18.0566097582        9.4962911965       10.5186871142
  H        14.9345252653        8.6146843533       11.4940754914
  H         7.1516433245       10.2570856744        9.9761753514
  H         7.6586350309       11.9858667512        9.4986281149
  H         7.5816121380       10.6887092518        8.3357325919
  H        10.8171220717       11.5689368395       10.8824484560
  H         9.8271610033       12.5805376446        9.6931931286
  H         9.0353369827       11.9829417960       11.1711163173
  H         8.4915174157        4.8511789156        7.5618342665
  H         9.1390485820        6.1986704115        6.6259568188
  H        11.8118792734        8.7867442906       11.9284396973
  H        11.8739907318       10.9855784535        9.3312912622
  C        14.5841809832       10.5931490020        5.5555077424
  H        20.1360067936        9.8675740693        7.7344369513
  H        10.7981333821        5.5359631847        9.9218130838
  H        15.1134279539       10.2980673831        4.6190293029
  H        13.5051529256       10.6920777171        5.3724420966
  H        15.0507936583       11.6728776162        5.8067040555
  H         9.3121452794        9.8287974762       10.5351745016
      57
 i =      681, time =      340.500, E =      -287.9492074789
  C        17.2395066427        9.6961031204        5.9832402000
  C        16.3774551249        9.5914088402        7.0661844133
  C        16.8106432589        9.5758084962        8.4461946410
  C        18.2024254027        9.7483377336        8.6466155776
  C        19.0720417801        9.8431826565        7.5860236257
  C        18.6257725286        9.6803427007        6.2682033733
  C        15.8577370257        9.2361007541        9.4818205539
  C        14.4632360054        9.2428924805        9.2012354574
  C        13.9996130629        9.9397199097        7.9057497943
  C        14.8661754114        9.5770164543        6.6749352231
  C        13.5878636548        8.8454598523       10.1224730656
  C        12.0611961859        8.9369383149        9.9268109900
  C        11.6346570723        9.9846696338        8.9108271631
  C        12.5012987958        9.7882120918        7.6247020825
  C        11.5087152274        7.5010271465        9.5055619932
  C        10.4848334425        7.3937546850        8.4718376991
  C         9.6061501222        8.4382931183        8.1721316674
  C        10.1269140269        9.9031352242        8.6340372484
  N         9.2121182375       10.5308942852        9.8152075116
  C         9.8092418996       11.7786797199       10.4363000997
  O        11.2661366979        9.1329352668       11.1579794985
  O        11.8702521802        6.5822520996       10.3024334407
  C         9.9724995967        6.0078055871        8.4193621399
  O         9.9219780086        5.2077819566        9.4683648144
  O         8.6086844890        8.3972642136        7.4731825796
  O        13.9161208708        8.4682451139       11.3902917251
  O        14.4877904922        8.2408001852        6.1354174978
  O        16.3076574146        8.9827244631       10.6523169087
  O        18.7897845012        9.6912854776        9.8857393074
  N         9.0429227403        5.7121944007        7.5104636975
  C         7.8296971509       10.8670511235        9.3742431699
  H        16.9331094320        9.6906092056        4.9503623735
  H        19.3286431400        9.6000029804        5.4795266349
  H         9.8628882657       10.6120679369        7.7666716431
  H        15.2203719479        7.6913380140        6.3516866811
  H        14.2332807170       10.9856553635        8.1035525094
  H        12.1586544212       10.4495849529        6.8433037181
  H        12.3054751412        8.8534335218        7.1509989539
  H        18.0791130891        9.5012937635       10.5062346059
  H        14.9269065468        8.6082436288       11.4946667836
  H         7.1528459906       10.2485843317        9.9645192538
  H         7.6576333275       11.9857967942        9.4931310972
  H         7.5917677021       10.7006961679        8.3313187355
  H        10.8189021322       11.5650379648       10.8856840499
  H         9.8155621904       12.5870302927        9.6899378973
  H         9.0283823362       11.9857723618       11.1699938003
  H         8.4947972303        4.8513307194        7.5616678174
  H         9.1376740500        6.1973111006        6.6446233816
  H        11.8100759245        8.7981692256       11.9285955909
  H        11.8682695118       10.9868774919        9.3330798865
  C        14.5843536962       10.5926332734        5.5532455961
  H        20.1351108226        9.8597761608        7.7394658561
  H        10.7965982788        5.5347639391        9.9264181321
  H        15.0989341126       10.3029546017        4.6146151080
  H        13.5141801074       10.6989100899        5.3684435300
  H        15.0463206230       11.6572926407        5.8084284148
  H         9.3121605327        9.8319098394       10.5506460568
      57
 i =      682, time =      341.000, E =      -287.9486549151
  C        17.2350007510        9.6953355823        5.9816393277
  C        16.3780372822        9.5950504245        7.0668626921
  C        16.8097057712        9.5764130684        8.4444653942
  C        18.2047740507        9.7494353458        8.6466188476
  C        19.0713887607        9.8409324730        7.5884199233
  C        18.6256279851        9.6783707909        6.2697728811
  C        15.8569434272        9.2391577848        9.4806993241
  C        14.4652069782        9.2439366415        9.2020719044
  C        13.9971577822        9.9342578296        7.9049969075
  C        14.8666478020        9.5763468966        6.6764098999
  C        13.5919627292        8.8452455985       10.1176181872
  C        12.0617448754        8.9358560394        9.9251145361
  C        11.6346566193        9.9854610762        8.9114100468
  C        12.4973433097        9.7823588975        7.6236616392
  C        11.5082638596        7.5012978730        9.5093161650
  C        10.4857721208        7.3931458162        8.4700773815
  C         9.6114809160        8.4402908419        8.1733250138
  C        10.1253714501        9.9028133508        8.6325438961
  N         9.2149714980       10.5298763003        9.8130544169
  C         9.8077794449       11.7826765993       10.4380066746
  O        11.2663145394        9.1322217580       11.1587655559
  O        11.8690274593        6.5813628908       10.3056642566
  C         9.9748749147        6.0074460476        8.4173405623
  O         9.9219101731        5.2089002649        9.4682891383
  O         8.6073123527        8.3986106534        7.4711398471
  O        13.9177915499        8.4717681823       11.3904210659
  O        14.4890899630        8.2418592858        6.1360308839
  O        16.3063620100        8.9830110966       10.6490675268
  O        18.7905981658        9.6912279266        9.8837278146
  N         9.0457100604        5.7121653288        7.5053716212
  C         7.8309417779       10.8675523988        9.3758056087
  H        16.9283342000        9.6953766806        4.9425639348
  H        19.3235787769        9.6008064859        5.4871219934
  H         9.8538613314       10.6115390331        7.7743920082
  H        15.2170113458        7.6852780256        6.3419111179
  H        14.2300320779       10.9931344155        8.1032119200
  H        12.1549234140       10.4518639229        6.8443821180
  H        12.3093165205        8.8527041363        7.1551197383
  H        18.0995566404        9.5054831820       10.4958823014
  H        14.9188101718        8.6015921828       11.4940080151
  H         7.1532117259       10.2407293145        9.9530691936
  H         7.6568085057       11.9824230878        9.4884340419
  H         7.6033364306       10.7112486850        8.3257165265
  H        10.8180066490       11.5617032500       10.8882501345
  H         9.8043564431       12.5930756954        9.6868912226
  H         9.0224197762       11.9899380395       11.1701478294
  H         8.4987290200        4.8516797903        7.5615398999
  H         9.1349544119        6.1970042136        6.6613542111
  H        11.8072787513        8.8100847061       11.9267204067
  H        11.8625523441       10.9872399527        9.3341529466
  C        14.5848311688       10.5925009944        5.5509896900
  H        20.1351437169        9.8521779735        7.7455810037
  H        10.7951622605        5.5332150968        9.9336692720
  H        15.0831880014       10.3077965657        4.6109740060
  H        13.5232292616       10.7058465374        5.3640373389
  H        15.0391807108       11.6367228052        5.8094508250
  H         9.3109714388        9.8339540613       10.5671590533
      57
 i =      683, time =      341.500, E =      -287.9481605847
  C        17.2308671982        9.6944468215        5.9802206908
  C        16.3783008352        9.5987740381        7.0674475263
  C        16.8087252266        9.5770174866        8.4423556328
  C        18.2070937545        9.7504187191        8.6469885303
  C        19.0708338463        9.8385802360        7.5904010801
  C        18.6251967498        9.6765668688        6.2715925063
  C        15.8564782533        9.2422517335        9.4797270588
  C        14.4671227699        9.2451029487        9.2024304976
  C        13.9947741709        9.9288084161        7.9043319842
  C        14.8671582155        9.5756095295        6.6778594180
  C        13.5956632894        8.8450249676       10.1133478182
  C        12.0621500434        8.9344637808        9.9234385367
  C        11.6347234539        9.9862855309        8.9119945028
  C        12.4933687492        9.7767079299        7.6227840254
  C        11.5078952811        7.5017396605        9.5132569659
  C        10.4870654234        7.3919828748        8.4686776485
  C         9.6169202141        8.4427575111        8.1744541603
  C        10.1236746209        9.9026806775        8.6308685001
  N         9.2181859112       10.5288299926        9.8107145517
  C         9.8063625289       11.7865849988       10.4397169499
  O        11.2666542280        9.1315480900       11.1595600494
  O        11.8677371134        6.5804665957       10.3086583999
  C         9.9766666136        6.0071967737        8.4153559591
  O         9.9220852170        5.2100667401        9.4681584790
  O         8.6057984598        8.3999779066        7.4690664947
  O        13.9193863046        8.4752751257       11.3904592790
  O        14.4902360308        8.2431886702        6.1366341650
  O        16.3050224948        8.9833006082       10.6459074830
  O        18.7915635244        9.6912561352        9.8814493675
  N         9.0486301722        5.7119883899        7.5004630044
  C         7.8320000352       10.8682329717        9.3773846348
  H        16.9230052931        9.6998943729        4.9350616875
  H        19.3208352762        9.6017208954        5.4922678651
  H         9.8458867379       10.6085904045        7.7841849008
  H        15.2166227256        7.6763212785        6.3329377759
  H        14.2264322244       11.0008957061        8.1024998791
  H        12.1512569052       10.4560766499        6.8452301030
  H        12.3128710324        8.8482067533        7.1588749843
  H        18.1158367839        9.5083243753       10.4894702502
  H        14.9110176334        8.5949437883       11.4922404728
  H         7.1526644947       10.2335812165        9.9420425197
  H         7.6561369433       11.9760276561        9.4848027235
  H         7.6161588091       10.7201983424        8.3192417164
  H        10.8143369515       11.5591674445       10.8900458065
  H         9.7938292960       12.5983668105        9.6843574571
  H         9.0176507623       11.9952745464       11.1714754031
  H         8.5032010417        4.8522067259        7.5613735015
  H         9.1310610292        6.1989239052        6.6738020369
  H        11.8039393097        8.8220669092       11.9233835140
  H        11.8570239291       10.9867171139        9.3344860228
  C        14.5855940427       10.5926981996        5.5488060903
  H        20.1360181747        9.8448903861        7.7526323042
  H        10.7937556288        5.5313807566        9.9433044399
  H        15.0668121383       10.3123109468        4.6077776685
  H        13.5315195664       10.7127888082        5.3593244554
  H        15.0298973234       11.6123415589        5.8098828402
  H         9.3085973973        9.8355185794       10.5836130165
      57
 i =      684, time =      342.000, E =      -287.9486485356
  C        17.2271105802        9.6934398986        5.9789404325
  C        16.3782298711        9.6025949584        7.0679363626
  C        16.8077242136        9.5776370564        8.4398708641
  C        18.2093473598        9.7512859749        8.6477226194
  C        19.0704027795        9.8361105492        7.5919672698
  C        18.6244283323        9.6749213839        6.2736862355
  C        15.8563583144        9.2453995855        9.4788945579
  C        14.4689899837        9.2464092322        9.2022783104
  C        13.9924606589        9.9234208460        7.9037581258
  C        14.8677035679        9.5747973835        6.6792737105
  C        13.5989551376        8.8447843862       10.1096771204
  C        12.0624208975        8.9327603402        9.9217837346
  C        11.6348405996        9.9871232494        8.9125690743
  C        12.4893644641        9.7712813747        7.6220638582
  C        11.5076006831        7.5023392897        9.5173918222
  C        10.4887317447        7.3902737354        8.4676465786
  C         9.6224146898        8.4456937603        8.1754676598
  C        10.1218313561        9.9027120494        8.6290497861
  N         9.2217615614       10.5277171928        9.8082604648
  C         9.8049646065       11.7904371439       10.4414208907
  O        11.2671279277        9.1309284826       11.1603218430
  O        11.8663678110        6.5795640109       10.3114404687
  C         9.9778815483        6.0070554944        8.4133991049
  O         9.9225074471        5.2112894522        9.4679698635
  O         8.6041923744        8.4013800384        7.4669865542
  O        13.9208673027        8.4787870560       11.3903922419
  O        14.4912507346        8.2447734747        6.1372361786
  O        16.3036400599        8.9835931510       10.6428168647
  O        18.7927873935        9.6913973052        9.8788157256
  N         9.0517077931        5.7115933825        7.4958432535
  C         7.8328947457       10.8690578678        9.3789317850
  H        16.9172441479        9.7041676614        4.9283111303
  H        19.3206780156        9.6027016043        5.4946808487
  H         9.8389122598       10.6034840579        7.7956453774
  H        15.2189084936        7.6647399929        6.3246312589
  H        14.2222882954       11.0081472570        8.1012817503
  H        12.1477651310       10.4618698466        6.8460592255
  H        12.3159744135        8.8396248596        7.1620775854
  H        18.1266114402        9.5094553040       10.4883102178
  H        14.9042164167        8.5883760607       11.4895074963
  H         7.1511708956       10.2270553997        9.9314029352
  H         7.6555529624       11.9670148380        9.4824092066
  H         7.6302906727       10.7275988379        8.3121818025
  H        10.8079502209       11.5575582700       10.8910861982
  H         9.7840478515       12.6027583104        9.6825404432
  H         9.0141588755       12.0016837532       11.1738516937
  H         8.5081492039        4.8528530376        7.5610947873
  H         9.1260658423        6.2040912367        6.6803225574
  H        11.8005561754        8.8338772926       11.9192743221
  H        11.8517694225       10.9854321022        9.3341112483
  C        14.5866122900       10.5931410723        5.5467130364
  H        20.1375694842        9.8378759497        7.7605614454
  H        10.7922404767        5.5293076540        9.9551315304
  H        15.0501419020       10.3162966408        4.6045724837
  H        13.5385026854       10.7197649580        5.3543329871
  H        15.0190191515       11.5852692391        5.8099495156
  H         9.3050638216        9.8371972074       10.5992299174
      57
 i =      685, time =      342.500, E =      -287.9503874031
  C        17.2237676822        9.6923270417        5.9777717812
  C        16.3778097677        9.6064919088        7.0683193689
  C        16.8067337933        9.5782806138        8.4370427600
  C        18.2114777396        9.7520263112        8.6488092771
  C        19.0701292638        9.8335317461        7.5931087885
  C        18.6233060159        9.6734390038        6.2760310985
  C        15.8565987573        9.2485895587        9.4781936199
  C        14.4707941332        9.2478579253        9.2015905348
  C        13.9902355755        9.9181886493        7.9032813886
  C        14.8682750923        9.5739114086        6.6806285446
  C        13.6017988618        8.8445157309       10.1066515884
  C        12.0625625666        8.9307613315        9.9201675250
  C        11.6349895685        9.9879408960        8.9131150234
  C        12.4853525239        9.7661311808        7.6214870898
  C        11.5073731285        7.5030769218        9.5216867986
  C        10.4907686222        7.3880485053        8.4669977676
  C         9.6278644615        8.4490669115        8.1763110255
  C        10.1198732201        9.9028725097        8.6271554998
  N         9.2256594899       10.5265172640        9.8057847773
  C         9.8035615193       11.7942260634       10.4430911014
  O        11.2676997880        9.1303849925       11.1609963900
  O        11.8649198380        6.5786634605       10.3140086976
  C         9.9785213758        6.0070217068        8.4114845153
  O         9.9231767249        5.2125646826        9.4677247371
  O         8.6025560708        8.4028186807        7.4649419957
  O        13.9221830580        8.4822917657       11.3902069718
  O        14.4921717623        8.2465621637        6.1378457119
  O        16.3022306540        8.9838858768       10.6398095414
  O        18.7943165459        9.6916647310        9.8758088925
  N         9.0549432640        5.7109446671        7.4916028468
  C         7.8336410749       10.8699671327        9.3803810228
  H        16.9112241695        9.7081553457        4.9227946433
  H        19.3231100616        9.6037252255        5.4943443940
  H         9.8328986527       10.5966588689        7.8081154164
  H        15.2231445988        7.6512549830        6.3168444554
  H        14.2174776595       11.0141279680        8.0994564324
  H        12.1446065614       10.4687741130        6.8471055288
  H        12.3184969480        8.8270693344        7.1646595321
  H        18.1311845091        9.5087010308       10.4930208343
  H        14.8991595574        8.5820163194       11.4859721623
  H         7.1487470773       10.2211462560        9.9211868929
  H         7.6549709499       11.9560443262        9.4814485541
  H         7.6456394651       10.7334397637        8.3049390214
  H        10.7991237068       11.5569781564       10.8914387349
  H         9.7751738957       12.6061137209        9.6816110714
  H         9.0120543244       12.0089998375       11.1771202276
  H         8.5134375448        4.8535084092        7.5606411241
  H         9.1200012185        6.2130801084        6.6799796998
  H        11.7977253529        8.8451419953       11.9152166115
  H        11.8469340616       10.9835743861        9.3330941163
  C        14.5878233474       10.5937114093        5.5447396309
  H        20.1395625984        9.8311668502        7.7692126578
  H        10.7904644184        5.5270734513        9.9687914545
  H        15.0336663243       10.3195148026        4.6009228173
  H        13.5436695133       10.7267215398        5.3491578214
  H        15.0073731000       11.5572665111        5.8099853531
  H         9.3004574103        9.8394771088       10.6131451045
      57
 i =      686, time =      343.000, E =      -287.9525914997
  C        17.2208790730        9.6911263320        5.9766988073
  C        16.3770346062        9.6104260905        7.0685841699
  C        16.8057873368        9.5789532585        8.4339229089
  C        18.2134232076        9.7526274794        8.6502225065
  C        19.0700467002        9.8308647353        7.5938234222
  C        18.6218500949        9.6721264750        6.2785633912
  C        15.8572039682        9.2517973912        9.4776090722
  C        14.4725110290        9.2494396322        9.2003619486
  C        13.9881223789        9.9132147073        7.9029051885
  C        14.8688606340        9.5729578413        6.6818946960
  C        13.6041541102        8.8442161282       10.1043125372
  C        12.0625802824        8.9284963006        9.9186144350
  C        11.6351507307        9.9886976092        8.9136104112
  C        12.4813677038        9.7613011694        7.6210267200
  C        11.5072046447        7.5039264198        9.5260859537
  C        10.4931538593        7.3853610898        8.4667364073
  C         9.6331550570        8.4528175271        8.1769366641
  C        10.1178480460        9.9031153853        8.6252730912
  N         9.2298141272       10.5252251736        9.8033835409
  C         9.8021256615       11.7979272184       10.4446929420
  O        11.2683302206        9.1299403123       11.1615272615
  O        11.8634015796        6.5777758300       10.3163543244
  C         9.9786014253        6.0070936637        8.4096384243
  O         9.9240846293        5.2138819008        9.4674290711
  O         8.6009550934        8.4042899258        7.4629801658
  O        13.9232851036        8.4857609925       11.3898948814
  O        14.4930494697        8.2484781557        6.1384712288
  O        16.3008180912        8.9841743762       10.6369151972
  O        18.7961254921        9.6920519961        9.8724891939
  N         9.0583255782        5.7100574180        7.4877666625
  C         7.8342547947       10.8708799170        9.3816619987
  H        16.9051360684        9.7118001822        4.9189271479
  H        19.3278166824        9.6047910983        5.4915788490
  H         9.8277613204       10.5887328279        7.8207373979
  H        15.2283186123        7.6368962251        6.3094175531
  H        14.2119440177       11.0182039680        8.0969666201
  H        12.1419479144       10.4762443682        6.8485993082
  H        12.3203694272        8.8111143646        7.1667020874
  H        18.1298949064        9.5061799746       10.5031754305
  H        14.8965074173        8.5759950118       11.4818031718
  H         7.1454705101       10.2158809291        9.9114406023
  H         7.6542836320       11.9440058987        9.4820927062
  H         7.6620067320       10.7377187109        8.2979641482
  H        10.7883640734       11.5574721945       10.8912413067
  H         9.7673884322       12.6083574974        9.6816705634
  H         9.0114152292       12.0170086719       11.1810975611
  H         8.5188827059        4.8540191717        7.5599654868
  H         9.1128533610        6.2257779761        6.6729763193
  H        11.7960510312        8.8554630552       11.9120544367
  H        11.8426816298       10.9813924195        9.3315396745
  C        14.5891324898       10.5942560630        5.5429064262
  H        20.1417157684        9.8248210480        7.7783640628
  H        10.7882711876        5.5247795541        9.9837950806
  H        15.0179098230       10.3217452869        4.5964526103
  H        13.5466718796       10.7335576206        5.3439433776
  H        14.9960142180       11.5305968018        5.8104424620
  H         9.2949285738        9.8427042443       10.6245732379
      57
 i =      687, time =      343.500, E =      -287.9540333140
  C        17.2184355066        9.6898400818        5.9756992379
  C        16.3758951591        9.6144122083        7.0687211822
  C        16.8049025471        9.5796682022        8.4305268483
  C        18.2151551831        9.7530874826        8.6519460362
  C        19.0701826591        9.8280950372        7.5941306995
  C        18.6200885307        9.6709689153        6.2812293311
  C        15.8581763809        9.2550441716        9.4771083053
  C        14.4741384043        9.2511608208        9.1985875318
  C        13.9861106483        9.9085179543        7.9026227943
  C        14.8694551964        9.5719313254        6.6830618231
  C        13.6060251551        8.8438829564       10.1026514738
  C        12.0624801544        8.9259686569        9.9171275500
  C        11.6353070220        9.9893610144        8.9140401095
  C        12.4773874475        9.7567405272        7.6206393574
  C        11.5070834323        7.5048705964        9.5305911346
  C        10.4958875982        7.3822416184        8.4668528228
  C         9.6382558200        8.4569264190        8.1773172743
  C        10.1157824393        9.9033890376        8.6234719632
  N         9.2342084684       10.5238296454        9.8011085833
  C         9.8006028387       11.8015652991       10.4462143928
  O        11.2689926018        9.1296064524       11.1618745202
  O        11.8618024331        6.5768985125       10.3185043704
  C         9.9781534146        6.0072692671        8.4078650737
  O         9.9252295100        5.2152484949        9.4670877085
  O         8.5994280741        8.4058105030        7.4611170810
  O        13.9241550534        8.4892192173       11.3894474571
  O        14.4939502769        8.2504642110        6.1391288523
  O        16.2994082760        8.9844578603       10.6341266394
  O        18.7981568993        9.6925413323        9.8689303941
  N         9.0618891389        5.7089818546        7.4842274545
  C         7.8347635467       10.8717155725        9.3827274026
  H        16.8990686028        9.7150983643        4.9169495400
  H        19.3342937513        9.6059326845        5.4869416797
  H         9.8232819168       10.5803336284        7.8327229094
  H        15.2334223452        7.6225857230        6.3020966717
  H        14.2056027656       11.0199758632        8.0937587542
  H        12.1398990367       10.4838334907        6.8507596110
  H        12.3216070407        8.7924541017        7.1684436656
  H        18.1239692221        9.5022323435       10.5175626865
  H        14.8966661618        8.5703299172       11.4770841394
  H         7.1414196619       10.2112202755        9.9020492889
  H         7.6533563401       11.9317539715        9.4844889692
  H         7.6793753258       10.7405244341        8.2915923250
  H        10.7761988673       11.5590316586       10.8906942400
  H         9.7607407654       12.6095245824        9.6827402964
  H         9.0122595626       12.0255964080       11.1856547962
  H         8.5243653259        4.8542166359        7.5590260343
  H         9.1044777642        6.2415911614        6.6604941548
  H        11.7960221656        8.8646550006       11.9104601945
  H        11.8391081777       10.9791346362        9.3295574316
  C        14.5904418861       10.5946078167        5.5411885808
  H        20.1437697209        9.8188060520        7.7878989596
  H        10.7854762839        5.5225060041        9.9998098251
  H        15.0031147319       10.3228535735        4.5908263217
  H        13.5474179088       10.7402482095        5.3387903855
  H        14.9859458725       11.5073769430        5.8118666969
  H         9.2885884758        9.8471184465       10.6330680273
      57
 i =      688, time =      344.000, E =      -287.9540301959
  C        17.2164310989        9.6884715765        5.9747637880
  C        16.3743846216        9.6184588635        7.0687174056
  C        16.8040968521        9.5804371323        8.4268764485
  C        18.2166456909        9.7534029595        8.6539568309
  C        19.0705614068        9.8252118356        7.5940530036
  C        18.6180666214        9.6699536857        6.2839568883
  C        15.8595134191        9.2583475483        9.4766526063
  C        14.4756682421        9.2530218905        9.1962716302
  C        13.9841903489        9.9041140754        7.9024247252
  C        14.8700520961        9.5708283685        6.6841175603
  C        13.6074164038        8.8435178567       10.1016583136
  C        12.0622667047        8.9231856787        9.9157136362
  C        11.6354420216        9.9898959815        8.9143878007
  C        12.4733954110        9.7523889602        7.6202797810
  C        11.5069974941        7.5058901501        9.5351967678
  C        10.4989625225        7.3787288780        8.4673336502
  C         9.6431358068        8.4613642466        8.1774320276
  C        10.1137104513        9.9036377338        8.6218289783
  N         9.2388157105       10.5223313068        9.7990044865
  C         9.7989357099       11.8051557690       10.4476406304
  O        11.2696696599        9.1293911004       11.1620112075
  O        11.8601157387        6.5760292616       10.3204816661
  C         9.9772133597        6.0075470990        8.4061748862
  O         9.9266060903        5.2166687573        9.4667076765
  O         8.5980122200        8.4073957094        7.4593691294
  O        13.9247882559        8.4926845886       11.3888592431
  O        14.4949337004        8.2524628633        6.1398313005
  O        16.2980107697        8.9847346086       10.6314459984
  O        18.8003221045        9.6931059059        9.8652438472
  N         9.0656601155        5.7077988849        7.4808353732
  C         7.8351948740       10.8723845692        9.3835317146
  H        16.8930964956        9.7180390287        4.9170044176
  H        19.3418902774        9.6071926007        5.4811429646
  H         9.8192163122       10.5721652278        7.8432034057
  H        15.2375291059        7.6092218672        6.2946847570
  H        14.1984104512       11.0191839850        8.0898078736
  H        12.1385540682       10.4911115691        6.8537612342
  H        12.3222502334        8.7719943917        7.1701930937
  H        18.1150606671        9.4973291314       10.5344620572
  H        14.8997999512        8.5650260283       11.4718576946
  H         7.1367034287       10.2071467687        9.8929024706
  H         7.6520427702       11.9202171428        9.4887759628
  H         7.6976759223       10.7419444344        8.2861340675
  H        10.7632881871       11.5616084058       10.8900471171
  H         9.7552848889       12.6097066974        9.6847764326
  H         9.0145745049       12.0346416243       11.1906759944
  H         8.5297655312        4.8539328727        7.5577897133
  H         9.0947464120        6.2594807568        6.6443651093
  H        11.7979804033        8.8726054051       11.9108834177
  H        11.8363136401       10.9770585440        9.3272669616
  C        14.5916424519       10.5945956220        5.5395481326
  H        20.1454792065        9.8131021541        7.7976791260
  H        10.7819060530        5.5203458054       10.0164673921
  H        14.9894799680       10.3227531414        4.5838433309
  H        13.5459886614       10.7467386392        5.3338350967
  H        14.9781880569       11.4897733060        5.8148337899
  H         9.2815720790        9.8528208755       10.6383167662
      57
 i =      689, time =      344.500, E =      -287.9529871868
  C        17.2148671960        9.6870294977        5.9738988598
  C        16.3725054966        9.6225565058        7.0685575153
  C        16.8033897050        9.5812678799        8.4230119695
  C        18.2178644744        9.7535692486        8.6562163485
  C        19.0711996821        9.8222167873        7.5936179022
  C        18.6158472358        9.6690731256        6.2866553559
  C        15.8612015224        9.2617116168        9.4761995963
  C        14.4770831672        9.2550109861        9.1934376779
  C        13.9823568117        9.9000269407        7.9022988568
  C        14.8706410537        9.5696507854        6.6850452432
  C        13.6083310567        8.8431281266       10.1013199732
  C        12.0619445542        8.9201680914        9.9143864298
  C        11.6355401429        9.9902652851        8.9146361713
  C        12.4693948058        9.7481945780        7.6199068393
  C        11.5069347208        7.5069602364        9.5398761909
  C        10.5023535941        7.3748821221        8.4681573150
  C         9.6477493380        8.4660770240        8.1772677218
  C        10.1116775933        9.9038061620        8.6204272134
  N         9.2435853558       10.5207475005        9.7971133154
  C         9.7970721305       11.8086943347       10.4489510281
  O        11.2703547700        9.1292963825       11.1619291546
  O        11.8583431943        6.5751687814       10.3223004575
  C         9.9758285273        6.0079246061        8.4045892242
  O         9.9281989109        5.2181408054        9.4662989245
  O         8.5967474556        8.4090544676        7.4577578709
  O        13.9251946928        8.4961583447       11.3881302227
  O        14.4960440348        8.2544153473        6.1405849733
  O        16.2966424854        8.9850012226       10.6288911135
  O        18.8025184607        9.6937143701        9.8615667219
  N         9.0696403880        5.7066048158        7.4774366749
  C         7.8355750863       10.8727944725        9.3840313030
  H        16.8872952438        9.7205992729        4.9191187054
  H        19.3498589813        9.6086095051        5.4749798253
  H         9.8153272662       10.5649756128        7.8512719078
  H        15.2398673365        7.5976375155        6.2870756470
  H        14.1903873591       11.0157209781        8.0851313089
  H        12.1379856139       10.4976623218        6.8577092741
  H        12.3223479593        8.7508246251        7.1722762539
  H        18.1048961894        9.4919834313       10.5519629362
  H        14.9057860794        8.5600967048       11.4661414577
  H         7.1314715210       10.2036656900        9.8839271352
  H         7.6502022809       11.9103501863        9.4950549910
  H         7.7167323262       10.7420711583        8.2818708666
  H        10.7504390648       11.5651075438       10.8895899705
  H         9.7510866244       12.6090560063        9.6876588834
  H         9.0182964949       12.0439878074       11.1960447264
  H         8.5349602744        4.8530265992        7.5562339236
  H         9.0836300704        6.2781461852        6.6267312700
  H        11.8020492391        8.8792772601       11.9134609408
  H        11.8344012666       10.9754156152        9.3247971469
  C        14.5926266287       10.5940765483        5.5379458821
  H        20.1466279607        9.8077163542        7.8075186965
  H        10.7774181579        5.5184092071       10.0333177907
  H        14.9771886617       10.3214212154        4.5754885899
  H        13.5426330769       10.7529310499        5.3292586388
  H        14.9736232848       11.4796581526        5.8198190963
  H         9.2740574590        9.8597540334       10.6401498241
      57
 i =      690, time =      345.000, E =      -287.9519114957
  C        17.2137437641        9.6855252370        5.9731236859
  C        16.3702697008        9.6266867651        7.0682256945
  C        16.8027996911        9.5821657965        8.4189846834
  C        18.2187860409        9.7535827163        8.6586729668
  C        19.0721035788        9.8191179455        7.5928607888
  C        18.6135011634        9.6683213048        6.2892297158
  C        15.8632158698        9.2651341771        9.4757032232
  C        14.4783617845        9.2571075074        9.1901272358
  C        13.9806052012        9.8962746130        7.9022291018
  C        14.8712097532        9.5684038684        6.6858279280
  C        13.6087790571        8.8427257347       10.1016121251
  C        12.0615190336        8.9169456500        9.9131624401
  C        11.6355877768        9.9904345641        8.9147695641
  C        12.4653999651        9.7441081055        7.6194871551
  C        11.5068825298        7.5080523361        9.5445929341
  C        10.5060233623        7.3707746689        8.4692934003
  C         9.6520502211        8.4709950755        8.1768204254
  C        10.1097321832        9.9038480004        8.6193413180
  N         9.2484542438       10.5191093879        9.7954661921
  C         9.7949675406       11.8121657109       10.4501253639
  O        11.2710551058        9.1293171163       11.1616435280
  O        11.8564923180        6.5743187079       10.3239729196
  C         9.9740568531        6.0083982692        8.4031346381
  O         9.9299840531        5.2196589623        9.4658728486
  O         8.5956715895        8.4107922459        7.4563045199
  O        13.9254018265        8.4996360902       11.3872653577
  O        14.4973085751        8.2562703096        6.1413911833
  O        16.2953237127        8.9852533567       10.6264872530
  O        18.8046507383        9.6943363906        9.8580351822
  N         9.0738130493        5.7054906186        7.4738907019
  C         7.8359293113       10.8728641196        9.3841907165
  H        16.8817226833        9.7227563606        4.9231806881
  H        19.3574455776        9.6102129226        5.4692418040
  H         9.8114101001       10.5594432262        7.8561301386
  H        15.2398948404        7.5884985150        6.2792396860
  H        14.1816058727       11.0096576641        8.0797847478
  H        12.1382294290       10.5031240857        6.8626282485
  H        12.3219500888        8.7300735695        7.1749935227
  H        18.0950069362        9.4866673998       10.5682883948
  H        14.9142076641        8.5555567275       11.4599261494
  H         7.1258991633       10.2007817966        9.8750719090
  H         7.6477196345       11.9029809477        9.5033717653
  H         7.7363039793       10.7410184044        8.2790152371
  H        10.7385228233       11.5693962564       10.8896280173
  H         9.7481961823       12.6077894607        9.6911905230
  H         9.0233006714       12.0534652080       11.2016568388
  H         8.5398555833        4.8514172574        7.5543431281
  H         9.0712068906        6.2962848289        6.6096767412
  H        11.8080932308        8.8847415751       11.9179631459
  H        11.8334572965       10.9744180488        9.3222713210
  C        14.5933118554       10.5929760942        5.5363493365
  H        20.1470541816        9.8026645001        7.8172123898
  H        10.7719083275        5.5168127958       10.0498754339
  H        14.9663648192       10.3189114630        4.5659342054
  H        13.5377455210       10.7587087465        5.3252628350
  H        14.9727594229       11.4780622146        5.8270382732
  H         9.2662478045        9.8677023882       10.6385996837
      57
 i =      691, time =      345.500, E =      -287.9515180113
  C        17.2130503026        9.6839612863        5.9724635310
  C        16.3676820853        9.6308543681        7.0677042877
  C        16.8023397336        9.5831405940        8.4148250855
  C        18.2193977239        9.7534412510        8.6612806631
  C        19.0732738570        9.8159058774        7.5918187323
  C        18.6110836676        9.6676883558        6.2916073104
  C        15.8655355968        9.2686327078        9.4751119764
  C        14.4794898249        9.2592986551        9.1863743567
  C        13.9789170009        9.8928393409        7.9021950142
  C        14.8717484161        9.5670870484        6.6864548548
  C        13.6087809326        8.8423238814       10.1025006499
  C        12.0609930226        8.9135324830        9.9120511530
  C        11.6355743559        9.9903762781        8.9147762080
  C        12.4614060991        9.7400566014        7.6189952393
  C        11.5068278929        7.5091431966        9.5493371930
  C        10.5099509157        7.3664612647        8.4707117193
  C         9.6560248347        8.4760722145        8.1760915590
  C        10.1079056296        9.9037349792        8.6186191142
  N         9.2533861166       10.5174489381        9.7940689497
  C         9.7925752385       11.8155695960       10.4511552093
  O        11.2717954486        9.1294421771       11.1611884435
  O        11.8545611662        6.5734748888       10.3255224061
  C         9.9719517302        6.0089673185        8.4018285972
  O         9.9319423988        5.2212245806        9.4654387828
  O         8.5948117669        8.4126239826        7.4550187226
  O        13.9254525900        8.5031330384       11.3862674094
  O        14.4987457417        8.2580005912        6.1422526472
  O        16.2940671170        8.9854877453       10.6242469777
  O        18.8066556862        9.6949499011        9.8547483042
  N         9.0781748505        5.7045208963        7.4700589661
  C         7.8362825624       10.8725359929        9.3839863990
  H        16.8763741384        9.7245063589        4.9289707640
  H        19.3640104756        9.6120309336        5.4645959773
  H         9.8073084121       10.5560308290        7.8572478753
  H        15.2373259139        7.5821960458        6.2711591263
  H        14.1721217336       11.0012027709        8.0738205741
  H        12.1392820793       10.5072484483        6.8684932193
  H        12.3210955609        8.7106586813        7.1786063461
  H        18.0865361062        9.4817338242       10.5820830315
  H        14.9244803791        8.5513973638       11.4531405222
  H         7.1201343834       10.1984689615        9.8662453864
  H         7.6445081297       11.8986270162        9.5137634475
  H         7.7562387380       10.7389139647        8.2776732086
  H        10.7283039487       11.5743540706       10.8904476222
  H         9.7466220475       12.6061703174        9.6951318682
  H         9.0294385565       12.0629683343       11.2074664166
  H         8.5444432849        4.8491041890        7.5520912394
  H         9.0575619087        6.3128751835        6.5948804796
  H        11.8157863277        8.8891987552       11.9238663119
  H        11.8335365086       10.9742046654        9.3197762742
  C        14.5936597661       10.5913045960        5.5347320559
  H        20.1466683052        9.7979307332        7.8266166426
  H        10.7652832540        5.5156647320       10.0657681505
  H        14.9569970205       10.3153296297        4.5554524002
  H        13.5317831031       10.7639882951        5.3220264942
  H        14.9755937765       11.4848589137        5.8363845912
  H         9.2583033108        9.8763552284       10.6339026299
      57
 i =      692, time =      346.000, E =      -287.9518195389
  C        17.2127818162        9.6823572622        5.9719605125
  C        16.3647812707        9.6350165509        7.0669818127
  C        16.8020261846        9.5841905413        8.4106112210
  C        18.2196864593        9.7531453488        8.6639564117
  C        19.0746879262        9.8126072647        7.5905444709
  C        18.6086711162        9.6671725273        6.2937001710
  C        15.8681079653        9.2721848242        9.4743811757
  C        14.4804402108        9.2615436468        9.1822642351
  C        13.9772896716        9.8897287670        7.9021729379
  C        14.8722405699        9.5657161422        6.6869094617
  C        13.6083626949        8.8419433740       10.1039328499
  C        12.0603751506        8.9099830928        9.9110745424
  C        11.6354923759        9.9900705006        8.9146479254
  C        12.4574574061        9.7360165997        7.6184230047
  C        11.5067584936        7.5101963426        9.5540462950
  C        10.5140684212        7.3620473017        8.4723617005
  C         9.6596213546        8.4812024985        8.1750971806
  C        10.1062410972        9.9034640756        8.6182892183
  N         9.2582904819       10.5158264518        9.7929272517
  C         9.7898913579       11.8188616594       10.4520276235
  O        11.2726017130        9.1296557704       11.1606167643
  O        11.8525701630        6.5726422793       10.3269552581
  C         9.9695940347        6.0096249969        8.4007041060
  O         9.9340284138        5.2228202965        9.4650099392
  O         8.5942006353        8.4145432752        7.4539218475
  O        13.9253969942        8.5066233232       11.3851522389
  O        14.5003417120        8.2595740943        6.1431597785
  O        16.2928988467        8.9856982351       10.6222080153
  O        18.8084679181        9.6955311548        9.8518195195
  N         9.0826656028        5.7037466515        7.4658750218
  C         7.8366517159       10.8717872913        9.3834086811
  H        16.8712765954        9.7258314132        4.9360909361
  H        19.3689501596        9.6140593299        5.4616295610
  H         9.8030208632       10.5549816383        7.8544044545
  H        15.2321598048        7.5789590626        6.2629560177
  H        14.1621262402       10.9908235907        8.0673815202
  H        12.1410895183       10.5098282252        6.8751369816
  H        12.3198176659        8.6935707017        7.1832640890
  H        18.0803900027        9.4774971604       10.5921977451
  H        14.9357905140        8.5476694469       11.4457752508
  H         7.1143843433       10.1967082002        9.8574723711
  H         7.6405762790       11.8975024959        9.5260861455
  H         7.7761385250       10.7359232320        8.2778703017
  H        10.7205369823       11.5798171129       10.8922688990
  H         9.7463694586       12.6045158675        9.6991529032
  H         9.0364495379       12.0722976739       11.2133886454
  H         8.5487166852        4.8461958647        7.5494760168
  H         9.0429889149        6.3269548133        6.5837826680
  H        11.8245631778        8.8928546742       11.9303673024
  H        11.8346657719       10.9748316839        9.3173955489
  C        14.5936683803       10.5891773020        5.5331058004
  H        20.1454599847        9.7935502681        7.8354923837
  H        10.7575635562        5.5150830290       10.0804755934
  H        14.9491262085       10.3108708461        4.5445521286
  H        13.5253081907       10.7686314762        5.3197550681
  H        14.9816181754       11.4987647994        5.8472785743
  H         9.2504669793        9.8851683477       10.6265578352
      57
 i =      693, time =      346.500, E =      -287.9523968456
  C        17.2129242474        9.6807299200        5.9716600547
  C        16.3616095173        9.6391380249        7.0660499135
  C        16.8018707190        9.5853142775        8.4064135227
  C        18.2196513367        9.7526983263        8.6666155505
  C        19.0763122639        9.8092439121        7.5890940955
  C        18.6063268270        9.6667703844        6.2954430833
  C        15.8708763946        9.2757728412        9.4734700216
  C        14.4811912433        9.2638027321        9.1778867985
  C        13.9757140932        9.8869271074        7.9021361278
  C        14.8726707660        9.5643064405        6.6871798447
  C        13.6075600100        8.8416063752       10.1058430199
  C        12.0596742931        8.9063489232        9.9102500601
  C        11.6353387099        9.9895085665        8.9143825596
  C        12.4535936890        9.7319632714        7.6177747340
  C        11.5066623332        7.5111781275        9.5586677279
  C        10.5183115133        7.3576317545        8.4741881441
  C         9.6628054174        8.4862882533        8.1738612440
  C        10.1047652361        9.9030606397        8.6183432369
  N         9.2630897770       10.5143068838        9.7920253638
  C         9.7869331966       11.8219995742       10.4527424887
  O        11.2735040669        9.1299406008       11.1599873003
  O        11.8505379471        6.5718234936       10.3282823174
  C         9.9670659762        6.0103642283        8.3997871521
  O         9.9361940093        5.2244304825        9.4645976491
  O         8.5938619105        8.4165448191        7.4530279853
  O        13.9252880495        8.5100852769       11.3839358452
  O        14.5020675897        8.2609794376        6.1441019483
  O        16.2918397896        8.9858793715       10.6204001685
  O        18.8100449128        9.6960630427        9.8493304428
  N         9.0872268167        5.7031897041        7.4613002778
  C         7.8370488807       10.8706350510        9.3824655738
  H        16.8664187838        9.7267285260        4.9440455350
  H        19.3718312186        9.6162825781        5.4607396504
  H         9.7986667195       10.5562103659        7.8477948442
  H        15.2246766900        7.5787230084        6.2547781175
  H        14.1518238197       10.9791502067        8.0606250807
  H        12.1435527035       10.5107769535        6.8823210195
  H        12.3181370230        8.6795550917        7.1890293149
  H        18.0771465031        9.4741705603       10.5978977325
  H        14.9473215334        8.5444275848       11.4378155259
  H         7.1088313783       10.1954470839        9.8487799973
  H         7.6360046825       11.8993816544        9.5401141220
  H         7.7956300994       10.7322293617        8.2795085214
  H        10.7157124116       11.5856579786       10.8952047587
  H         9.7474030522       12.6031546683        9.7029058610
  H         9.0440393135       12.0812897631       11.2193725717
  H         8.5527373676        4.8428914922        7.5464937257
  H         9.0278015984        6.3378800156        6.5773425880
  H        11.8337952191        8.8959459443       11.9365883923
  H        11.8368287830       10.9762497408        9.3151705178
  C        14.5933708438       10.5867694907        5.5314956148
  H        20.1435052852        9.7895420965        7.8436409573
  H        10.7488176728        5.5151688519       10.0935760659
  H        14.9427193925       10.3057660357        4.5337998460
  H        13.5188707178       10.7725291054        5.3186134702
  H        14.9899666335       11.5176867660        5.8588753453
  H         9.2429498164        9.8934918670       10.6172882990
      57
 i =      694, time =      347.000, E =      -287.9527452071
  C        17.2134621363        9.6790680977        5.9716053255
  C        16.3581601909        9.6432531978        7.0648875632
  C        16.8018797342        9.5865288325        8.4022292486
  C        18.2192982096        9.7520974264        8.6692143260
  C        19.0781309897        9.8057807894        7.5875004886
  C        18.6040643701        9.6664722760        6.2968176593
  C        15.8738269687        9.2794381167        9.4723284212
  C        14.4817364478        9.2660730855        9.1732638386
  C        13.9741523793        9.8843582892        7.9020549431
  C        14.8730307501        9.5628512295        6.6872606097
  C        13.6063991951        8.8413307946       10.1081900963
  C        12.0588875018        8.9026211878        9.9095799166
  C        11.6351112519        9.9886816000        8.9139782593
  C        12.4497920669        9.7278108265        7.6170557709
  C        11.5065266053        7.5120722672        9.5632290530
  C        10.5226872515        7.3532368985        8.4761642615
  C         9.6656022379        8.4913194700        8.1723915298
  C        10.1034687447        9.9025677819        8.6187438632
  N         9.2677933556       10.5129350917        9.7913177636
  C         9.7836942817       11.8249903860       10.4533221149
  O        11.2745466114        9.1302854823       11.1593465496
  O        11.8484486712        6.5710068225       10.3295366883
  C         9.9644067041        6.0111902957        8.3990846345
  O         9.9384243439        5.2260659279        9.4642041237
  O         8.5938086128        8.4186555022        7.4523330120
  O        13.9251739844        8.5135547601       11.3826139960
  O        14.5039076977        8.2622458447        6.1450826796
  O        16.2908900362        8.9860291246       10.6188184408
  O        18.8113853508        9.6965420860        9.8473003187
  N         9.0918756002        5.7028394769        7.4562490931
  C         7.8374870605       10.8691109599        9.3811642354
  H        16.8616886701        9.7272164719        4.9524123646
  H        19.3724251027        9.6187112853        5.4621305807
  H         9.7944075646       10.5593771371        7.8378512147
  H        15.2152894506        7.5811563378        6.2466652995
  H        14.1412630775       10.9667547660        8.0536101204
  H        12.1465778323       10.5101237371        6.8898602323
  H        12.3160305793        8.6689109724        7.1959770176
  H        18.0770910065        9.4718377432       10.5988660508
  H        14.9585172843        8.5416862612       11.4291241886
  H         7.1035426412       10.1945866508        9.8400677856
  H         7.6308649147       11.9037042599        9.5557721139
  H         7.8146742814       10.7279603813        8.2824099782
  H        10.7139527116       11.5918960888       10.8992894810
  H         9.7496822943       12.6023765405        9.7061115471
  H         9.0520193267       12.0899509553       11.2254870122
  H         8.5566764212        4.8393996151        7.5430903239
  H         9.0120717611        6.3454516175        6.5760131748
  H        11.8430214655        8.8987425556       11.9417936334
  H        11.8400126328       10.9783378725        9.3130680353
  C        14.5928119671       10.5842368128        5.5299072176
  H        20.1409232051        9.7858529981        7.8510247557
  H        10.7390171991        5.5160124366       10.1049423405
  H        14.9376067914       10.3001750275        4.5236048995
  H        13.5128683739       10.7756552955        5.3187129193
  H        14.9997774830       11.5395557097        5.8704165494
  H         9.2358113226        9.9007251156       10.6068349575
      57
 i =      695, time =      347.500, E =      -287.9525036555
  C        17.2143751669        9.6773834400        5.9718438766
  C        16.3544751346        9.6473377825        7.0634899080
  C        16.8020599497        9.5878351301        8.3981124329
  C        18.2186391310        9.7513470310        8.6716679411
  C        19.0800970877        9.8022304113        7.5858168844
  C        18.6019205944        9.6662752113        6.2977973354
  C        15.8769040348        9.2831690575        9.4709266562
  C        14.4820605936        9.2683191256        9.1684831551
  C        13.9725877460        9.8819763376        7.9018985206
  C        14.8733057809        9.5613656342        6.6871434219
  C        13.6049194286        8.8411407156       10.1109006320
  C        12.0580217007        8.8988435519        9.9090769682
  C        11.6348130495        9.9875962184        8.9134408708
  C        12.4460869814        9.7235393340        7.6162915065
  C        11.5063405987        7.5128489560        9.5676937026
  C        10.5271423887        7.3489450627        8.4782362776
  C         9.6679964332        8.4962163556        8.1707166551
  C        10.1023554364        9.9020523180        8.6194309507
  N         9.2723483285       10.5117803421        9.7907622743
  C         9.7802354194       11.8277942225       10.4537872317
  O        11.2757562553        9.1306780351       11.1587430205
  O        11.8463156779        6.5701919140       10.3307324658
  C         9.9616894830        6.0120986991        8.3986130835
  O         9.9406709466        5.2277136872        9.4638346215
  O         8.5940546169        8.4208720961        7.4518435137
  O        13.9250986414        8.5170169263       11.3811997347
  O        14.5058066538        8.2633989667        6.1460907305
  O        16.2900618235        8.9861434558       10.6174798769
  O        18.8124779734        9.6969609191        9.8457671761
  N         9.0965661692        5.7026745240        7.4507279244
  C         7.8379687425       10.8672884099        9.3795384824
  H        16.8570361820        9.7273044652        4.9606342241
  H        19.3706143622        9.6213151022        5.4658470230
  H         9.7905527992       10.5639236464        7.8253581739
  H        15.2047634297        7.5856762367        6.2387965963
  H        14.1306492276       10.9544848543        8.0465005174
  H        12.1500064176       10.5079713999        6.8974092841
  H        12.3134829107        8.6619341438        7.2040225949
  H        18.0803656017        9.4705690540       10.5949806368
  H        14.9687692402        8.5395193023       11.4196945874
  H         7.0986425637       10.1940243011        9.8313760997
  H         7.6253465053       11.9096144210        9.5727065890
  H         7.8329655539       10.7232982730        8.2862764474
  H        10.7151560892       11.5985214023       10.9043824665
  H         9.7531372548       12.6024482928        9.7084705844
  H         9.0600844944       12.0981746868       11.2317268572
  H         8.5606690268        4.8360091598        7.5392545311
  H         8.9960826436        6.3495496731        6.5799900965
  H        11.8517180340        8.9014291344       11.9452770944
  H        11.8441464671       10.9808712172        9.3110538367
  C        14.5920445549       10.5817601850        5.5283698694
  H        20.1379254125        9.7824838342        7.8575121602
  H        10.7283106379        5.5176946677       10.1143356960
  H        14.9336979269       10.2943290117        4.5145167641
  H        13.5077242644       10.7779451278        5.3201464869
  H        15.0100941349       11.5621111140        5.8810054687
  H         9.2291916795        9.9060991385       10.5961784589
      57
 i =      696, time =      348.000, E =      -287.9516648432
  C        17.2156342531        9.6756919753        5.9724160512
  C        16.3506103020        9.6513572360        7.0618610795
  C        16.8024140130        9.5892298824        8.3941234654
  C        18.2176958708        9.7504552890        8.6738858773
  C        19.0821512103        9.7986148953        7.5840997710
  C        18.5999267101        9.6661767816        6.2983727565
  C        15.8800416406        9.2869417852        9.4692491301
  C        14.4821520003        9.2705000186        9.1636478040
  C        13.9710071665        9.8797342573        7.9016363444
  C        14.8734808281        9.5598703731        6.6868227829
  C        13.6031664663        8.8410605715       10.1138880074
  C        12.0570861361        8.8950700729        9.9087531284
  C        11.6344511910        9.9862699448        8.9127817600
  C        12.4425233967        9.7191502018        7.6155188391
  C        11.5060953504        7.5134784965        9.5720157952
  C        10.5316125881        7.3448449271        8.4803430020
  C         9.6699727533        8.5008914418        8.1688743265
  C        10.1014262969        9.9015921360        8.6203279679
  N         9.2766973696       10.5109105919        9.7903145870
  C         9.7766492224       11.8303665799       10.4541639299
  O        11.2771489957        9.1311080111       11.1582164937
  O        11.8441586225        6.5693802323       10.3318811069
  C         9.9589927098        6.0130816781        8.3983836425
  O         9.9428766590        5.2293561914        9.4634923539
  O         8.5946071037        8.4231829473        7.4515639813
  O        13.9250985319        8.5204465095       11.3797112033
  O        14.5076906682        8.2644772101        6.1471109876
  O        16.2893652892        8.9862190426       10.6163969638
  O        18.8133206586        9.6973151205        9.8447528408
  N         9.1012453856        5.7026564007        7.4447871508
  C         7.8384913576       10.8652625910        9.3776403369
  H        16.8524295686        9.7270052277        4.9681579461
  H        19.3664570215        9.6240478423        5.4717356405
  H         9.7874576665       10.5691656558        7.8112968627
  H        15.1941129317        7.5914418223        6.2313797796
  H        14.1202143742       10.9432785191        8.0394794211
  H        12.1536451233       10.5045160073        6.9045597390
  H        12.3104734802        8.6587028372        7.2129789534
  H        18.0869162264        9.4703751187       10.5864212286
  H        14.9775813486        8.5380094420       11.4095730125
  H         7.0942427312       10.1936384118        9.8227822788
  H         7.6196880398       11.9160841647        9.5904448027
  H         7.8501711293       10.7184379749        8.2907072675
  H        10.7189304964       11.6055479609       10.9102026850
  H         9.7576674084       12.6035587993        9.7097477816
  H         9.0679139969       12.1058493649       11.2380712572
  H         8.5648455218        4.8330249396        7.5349904648
  H         8.9801358613        6.3502955100        6.5890933428
  H        11.8594452938        8.9041322196       11.9465051253
  H        11.8491183290       10.9835534561        9.3090742059
  C        14.5911216773       10.5794998378        5.5269129800
  H        20.1347854416        9.7794392924        7.8629849362
  H        10.7169314583        5.5202759260       10.1215888849
  H        14.9309006932       10.2884624040        4.5070498335
  H        13.5037822364       10.7793527150        5.3229552876
  H        15.0200483142       11.5833224283        5.8898415973
  H         9.2232187371        9.9088687443       10.5863344978
      57
 i =      697, time =      348.500, E =      -287.9503688298
  C        17.2172103922        9.6739995518        5.9733535976
  C        16.3466018547        9.6553022227        7.0600015397
  C        16.8029428353        9.5907174643        8.3902925505
  C        18.2164919210        9.7494267112        8.6757944971
  C        19.0842419025        9.7949346857        7.5823925228
  C        18.5980898344        9.6661739096        6.2985589059
  C        15.8831928008        9.2907524775        9.4672828278
  C        14.4820043896        9.2725899992        9.1588316202
  C        13.9693891625        9.8775708012        7.9012379832
  C        14.8735428345        9.5583785998        6.6862942233
  C        13.6011765397        8.8411134041       10.1170790200
  C        12.0560846516        8.8913315772        9.9086152350
  C        11.6340332046        9.9847184741        8.9120116658
  C        12.4391242463        9.7146308233        7.6147773817
  C        11.5057819713        7.5139379826        9.5761786865
  C        10.5360620077        7.3409931105        8.4824370205
  C         9.6715347024        8.5052930573        8.1668937176
  C        10.1006745047        9.9012627363        8.6213584409
  N         9.2808170603       10.5103760958        9.7899338994
  C         9.7730219058       11.8326863014       10.4544830793
  O        11.2787394596        9.1315713135       11.1577905393
  O        11.8419841203        6.5685679497       10.3330007668
  C         9.9563734785        6.0141372060        8.3983991175
  O         9.9449969707        5.2309856181        9.4631743486
  O         8.5954704247        8.4255875462        7.4514937887
  O        13.9252013601        8.5238381608       11.3781577198
  O        14.5094888019        8.2655369529        6.1481344392
  O        16.2888016483        8.9862545277       10.6155671659
  O        18.8139297874        9.6976071615        9.8442501427
  N         9.1058969473        5.7027309926        7.4384713311
  C         7.8390528636       10.8631220129        9.3755209145
  H        16.8478330451        9.7263305801        4.9745590437
  H        19.3601618477        9.6268726388        5.4794881203
  H         9.7854461491       10.5744334535        7.7966111708
  H        15.1844322782        7.5974675340        6.2245693902
  H        14.1101115306       10.9339779857        8.0326754696
  H        12.1573074048       10.5000016444        6.9109273289
  H        12.3069524970        8.6590279101        7.2226362090
  H        18.0965103181        9.4711910641       10.5736304329
  H        14.9846695551        8.5372264145       11.3987762152
  H         7.0904022154       10.1932906719        9.8143210976
  H         7.6141041434       11.9221006325        9.6085750414
  H         7.8660906851       10.7135401906        8.2952616967
  H        10.7246825987       11.6130558025       10.9164092241
  H         9.7631796190       12.6057948683        9.7098192673
  H         9.0752588573       12.1129243052       11.2445261289
  H         8.5693411969        4.8306971248        7.5302851768
  H         8.9643833972        6.3480871820        6.6028184425
  H        11.8659505662        8.9069361094       11.9451798665
  H        11.8548215642       10.9860679553        9.3070491341
  C        14.5900862830       10.5775667102        5.5255523346
  H        20.1317904411        9.7767009810        7.8673899754
  H        10.7051007481        5.5238168359       10.1266855807
  H        14.9291017031       10.2827495713        4.5015776520
  H        13.5012474786       10.7798689153        5.3271454974
  H        15.0289960773       11.6016865766        5.8963513882
  H         9.2179600895        9.9084499714       10.5781238905
      57
 i =      698, time =      349.000, E =      -287.9488501642
  C        17.2190539143        9.6723273916        5.9746653081
  C        16.3425236941        9.6591287334        7.0579335552
  C        16.8036391462        9.5922885247        8.3866780796
  C        18.2150675244        9.7482758953        8.6773086900
  C        19.0862979537        9.7912231990        7.5807496227
  C        18.5964222892        9.6662638527        6.2983873746
  C        15.8862837701        9.2945606170        9.4650438178
  C        14.4816165597        9.2745469311        9.1541492605
  C        13.9677291240        9.8754518836        7.9006793376
  C        14.8734789539        9.5569179624        6.6855601587
  C        13.5990022123        8.8413207261       10.1203706639
  C        12.0550298700        8.8876911057        9.9086688665
  C        11.6335719620        9.9829742253        8.9111499347
  C        12.4359421760        9.7100234533        7.6141180661
  C        11.5053956237        7.5142035064        9.5801303695
  C        10.5404166761        7.3374739335        8.4844536511
  C         9.6726773239        8.5093375645        8.1648243540
  C        10.1001009981        9.9011363300        8.6224401183
  N         9.2846523144       10.5102131576        9.7895994834
  C         9.7694780297       11.8347213634       10.4547703168
  O        11.2805186043        9.1320633559       11.1574793900
  O        11.8398177129        6.5677581871       10.3340994597
  C         9.9539070720        6.0152537249        8.3986550758
  O         9.9469677247        5.2325794522        9.4628768483
  O         8.5966363833        8.4280613969        7.4516305304
  O        13.9254258759        8.5271554914       11.3765626401
  O        14.5111134362        8.2666280313        6.1491439753
  O        16.2883733167        8.9862497832       10.6149876820
  O        18.8143299716        9.6978421018        9.8442342328
  N         9.1104737888        5.7028297014        7.4319095813
  C         7.8396454075       10.8609692581        9.3732553454
  H        16.8432921085        9.7252941867        4.9794819606
  H        19.3521529378        9.6297226605        5.4885555774
  H         9.7848161946       10.5790698718        7.7823262345
  H        15.1769175791        7.6026651110        6.2185571334
  H        14.1005562061       10.9273902240        8.0262550098
  H        12.1607720170       10.4947481676        6.9160775737
  H        12.3028894248        8.6624897345        7.2326329794
  H        18.1086006923        9.4728651605       10.5574722823
  H        14.9898257975        8.5372398468       11.3874484529
  H         7.0871934271       10.1928394104        9.8061087480
  H         7.6088480080       11.9266823115        9.6265128062
  H         7.8804102762       10.7088010079        8.2994277666
  H        10.7316440343       11.6210615434       10.9225578100
  H         9.7695175254       12.6091046490        9.7086770484
  H         9.0818424455       12.1192944672       11.2510174831
  H         8.5742178288        4.8292375898        7.5251767847
  H         8.9490381393        6.3436106542        6.6201850799
  H        11.8710673261        8.9098419275       11.9412418124
  H        11.8610847793       10.9880686282        9.3049135280
  C        14.5889854723       10.5760553566        5.5243128383
  H        20.1292611055        9.7742730842        7.8706594576
  H        10.6931956305        5.5283372158       10.1296645444
  H        14.9282106586       10.2773833167        4.4984144092
  H        13.5002293746       10.7795041584        5.3326411899
  H        15.0363787199       11.6159369825        5.9000715303
  H         9.2135235426        9.9045003692       10.5721665669
      57
 i =      699, time =      349.500, E =      -287.9471061954
  C        17.2211376031        9.6706691053        5.9763622195
  C        16.3383832407        9.6628578163        7.0556513272
  C        16.8045028821        9.5939589779        8.3832705953
  C        18.2134461435        9.7469997368        8.6783790671
  C        19.0882845579        9.7874523610        7.5791927307
  C        18.5948971505        9.6664450948        6.2979060563
  C        15.8892954075        9.2983864616        9.4625243089
  C        14.4809855648        9.2763648497        9.1496325987
  C        13.9659983331        9.8733238710        7.8999320623
  C        14.8732770055        9.5554926931        6.6846141268
  C        13.5966580740        8.8417050993       10.1237144071
  C        12.0539172538        8.8841488439        9.9089166302
  C        11.6330741942        9.9810421929        8.9102028108
  C        12.4329741863        9.7053112946        7.6135821483
  C        11.5049269019        7.5142601354        9.5838878122
  C        10.5446775233        7.3343032985        8.4863657751
  C         9.6734223127        8.5130186120        8.1626828199
  C        10.0996989494        9.9012710811        8.6235171200
  N         9.2882167833       10.5104288183        9.7893081689
  C         9.7660805121       11.8364873022       10.4550506244
  O        11.2824960587        9.1325911267       11.1572780818
  O        11.8376483727        6.5669403450       10.3352022234
  C         9.9516193216        6.0164378532        8.3991436126
  O         9.9487597040        5.2341420675        9.4625869408
  O         8.5981099301        8.4306185011        7.4519706307
  O        13.9257861842        8.5304173828       11.3749239247
  O        14.5125153316        8.2678096682        6.1501405525
  O        16.2880712803        8.9862064631       10.6146379422
  O        18.8145704038        9.6980353985        9.8446520872
  N         9.1150191115        5.7028724456        7.4251504554
  C         7.8402708494       10.8588592101        9.3708820896
  H        16.8388284140        9.7238880796        4.9828195279
  H        19.3428776546        9.6325757318        5.4983773934
  H         9.7857803949       10.5826077643        7.7691137040
  H        15.1724678875        7.6061656389        6.2133887643
  H        14.0915640000       10.9239809568        8.0202425034
  H        12.1638874896       10.4889946771        6.9197058736
  H        12.2981770588        8.6684866836        7.2427147833
  H        18.1225449486        9.4751705154       10.5389017733
  H        14.9930718211        8.5381035123       11.3755779120
  H         7.0846149829       10.1921352713        9.7981251413
  H         7.6040570725       11.9290914471        9.6439904077
  H         7.8930980437       10.7043272332        8.3027743301
  H        10.7391250554       11.6296945252       10.9283052589
  H         9.7766111330       12.6133694999        9.7064170654
  H         9.0875475889       12.1249717886       11.2575514931
  H         8.5795689743        4.8287453093        7.5196320722
  H         8.9339475612        6.3377740667        6.6401314669
  H        11.8748734058        8.9128416862       11.9348120987
  H        11.8678314304       10.9892688002        9.3025755180
  C        14.5878445645       10.5750030296        5.5231971335
  H        20.1274528932        9.7721167644        7.8728061974
  H        10.6814339541        5.5339183910       10.1307198704
  H        14.9281289131       10.2724276349        4.4976881305
  H        13.5006891581       10.7782917045        5.3394086891
  H        15.0419203467       11.6254319584        5.9007702433
  H         9.2099477882        9.8969440912       10.5686015335
      57
 i =      700, time =      350.000, E =      -287.9440537353
  C        17.2234051250        9.6690388977        5.9784218382
  C        16.3342376777        9.6664648449        7.0531788527
  C        16.8055217613        9.5957253847        8.3800981612
  C        18.2116733078        9.7456094167        8.6789474674
  C        19.0901467488        9.7836390821        7.5777581597
  C        18.5934985874        9.6667151865        6.2971796494
  C        15.8921745662        9.3022020543        9.4597534459
  C        14.4801164356        9.2780173211        9.1453647269
  C        13.9641921403        9.8711805344        7.8989793310
  C        14.8729269748        9.5541259475        6.6834608514
  C        13.5941819949        8.8422847676       10.1270236335
  C        12.0527544704        8.8807473106        9.9093584626
  C        11.6325525841        9.9789473133        8.9091867806
  C        12.4302538904        9.7005522665        7.6132179319
  C        11.5043723903        7.5140932924        9.5874219998
  C        10.5487949854        7.3315323562        8.4881242753
  C         9.6737809864        8.5162891103        8.1605119899
  C        10.0994720289        9.9017144108        8.6245315292
  N         9.2914793688       10.5110066393        9.7890857500
  C         9.7629273221       11.8379873602       10.4553385816
  O        11.2846506444        9.1331589175       11.1571728038
  O        11.8354910502        6.5661130165       10.3363198721
  C         9.9495597669        6.0176816929        8.3998469106
  O         9.9503206507        5.2356588327        9.4622925152
  O         8.5998785058        8.4332411463        7.4525070624
  O        13.9262873625        8.5336023881       11.3732592038
  O        14.5136466730        8.2691073744        6.1511156447
  O        16.2878890021        8.9861280185       10.6144986412
  O        18.8147147057        9.6982074880        9.8454237807
  N         9.1195355668        5.7027664558        7.4183445151
  C         7.8409246521       10.8568570933        9.3684626719
  H        16.8345759094        9.7221089713        4.9845720319
  H        19.3330069194        9.6353747370        5.5081533898
  H         9.7884868373       10.5846504261        7.7576768934
  H        15.1717411845        7.6073480698        6.2091316160
  H        14.0832241689       10.9240092722        8.0147027548
  H        12.1664813507       10.4830160713        6.9215068951
  H        12.2927445116        8.6761638175        7.2524554175
  H        18.1372180151        9.4777428710       10.5194389504
  H        14.9944738441        8.5398565006       11.3633172372
  H         7.0826932799       10.1910387454        9.7904472804
  H         7.5998981398       11.9287258948        9.6605559237
  H         7.9039827644       10.7002753613        8.3048703470
  H        10.7463862649       11.6389578316       10.9332634489
  H         9.7842989106       12.6183260739        9.7032556207
  H         9.0922302386       12.1298932839       11.2640186979
  H         8.5853765979        4.8292413563        7.5136929488
  H         8.9190144078        6.3318144810        6.6610834672
  H        11.8775307578        8.9158394022       11.9262740379
  H        11.8749098166       10.9894011394        9.2999849739
  C        14.5866998220       10.5744409922        5.5222238805
  H        20.1266080331        9.7702226649        7.8738165577
  H        10.6702135078        5.5405835039       10.1300972554
  H        14.9287832626       10.2679714206        4.4994424354
  H        13.5024801716       10.7762910301        5.3473103692
  H        15.0453836880       11.6296627601        5.8983004485
  H         9.2073469753        9.8860858238       10.5672516186
      57
 i =      701, time =      350.500, E =      -287.9415798909
  C        17.2258172681        9.6674342369        5.9808258084
  C        16.3301010265        9.6699635826        7.0505191679
  C        16.8066898872        9.5976021821        8.3771495182
  C        18.2097807788        9.7441019962        8.6789739070
  C        19.0918563265        9.7797607791        7.5764616168
  C        18.5921898168        9.6670743306        6.2962768684
  C        15.8949019542        9.3060173687        9.4567405381
  C        14.4790082407        9.2794987669        9.1413775364
  C        13.9622910883        9.8690183744        7.8977999340
  C        14.8724169177        9.5528275900        6.6820956783
  C        13.5915826954        8.8430818589       10.1302485235
  C        12.0515367306        8.8774911542        9.9099962275
  C        11.6320144430        9.9766901882        8.9081071188
  C        12.4277837223        9.6957740742        7.6130655283
  C        11.5037241732        7.5136911503        9.5907419025
  C        10.5527641545        7.3291759648        8.4897030538
  C         9.6737744739        8.5191444256        8.1583329261
  C        10.0994247023        9.9025045070        8.6254478222
  N         9.2944442357       10.5119124984        9.7889763148
  C         9.7600715162       11.8392517614       10.4556447517
  O        11.2869743411        9.1337799179       11.1571367007
  O        11.8333379507        6.5652657068       10.3374759305
  C         9.9477486009        6.0189898461        8.4007484255
  O         9.9516176475        5.2371313291        9.4619760976
  O         8.6019440148        8.4359374329        7.4532363279
  O        13.9269338671        8.5367224171       11.3715698576
  O        14.5145016618        8.2705298480        6.1520730195
  O        16.2878158153        8.9860188220       10.6145437341
  O        18.8148480859        9.6983881760        9.8464500029
  N         9.1240875453        5.7024118114        7.4115848072
  C         7.8416104095       10.8549892568        9.3660251736
  H        16.8306782945        9.7199284364        4.9849168075
  H        19.3232011653        9.6380937556        5.5170968603
  H         9.7930367321       10.5849562012        7.7484422967
  H        15.1749104672        7.6060675410        6.2057534327
  H        14.0754972205       10.9274051255        8.0096047268
  H        12.1684396841       10.4769658843        6.9212843768
  H        12.2864543615        8.6845661404        7.2614933966
  H        18.1512898794        9.4801197877       10.5007535013
  H        14.9942115156        8.5425382732       11.3507159119
  H         7.0814276597       10.1894075420        9.7830661807
  H         7.5964545250       11.9251916629        9.6759766908
  H         7.9130390788       10.6967544269        8.3053978271
  H        10.7528511639       11.6489120175       10.9371516798
  H         9.7924828335       12.6236839032        9.6994586449
  H         9.0958481382       12.1340498721       11.2703403497
  H         8.5916246495        4.8306441874        7.5073552977
  H         8.9038473509        6.3271214222        6.6814965710
  H        11.8793732419        8.9187212436       11.9161274865
  H        11.8822475892       10.9882611487        9.2970871600
  C        14.5855738397       10.5743732847        5.5214034585
  H        20.1268925337        9.7685618653        7.8736959451
  H        10.6598343908        5.5484174757       10.1281075186
  H        14.9301224155       10.2640149476        4.5036123017
  H        13.5053584311       10.7735616952        5.3562557817
  H        15.0466839579       11.6284407041        5.8926078789
  H         9.2058298479        9.8724223587       10.5675893823
      57
 i =      702, time =      351.000, E =      -287.9391778996
  C        17.2282944099        9.6658770096        5.9835076230
  C        16.3260491328        9.6733150324        7.0477181324
  C        16.8079805112        9.5995758261        8.3744534947
  C        18.2078319148        9.7424964510        8.6784280521
  C        19.0933677406        9.7758532001        7.5753335481
  C        18.5909529148        9.6675175724        6.2952842861
  C        15.8974202282        9.3097833868        9.4535460882
  C        14.4776773646        9.2807838223        9.1377575053
  C        13.9603071982        9.8668902420        7.8963941926
  C        14.8717432758        9.5516283126        6.6805355881
  C        13.5889035179        8.8441058473       10.1332932179
  C        12.0502771059        8.8744324025        9.9108208390
  C        11.6314747694        9.9743006233        8.9069839180
  C        12.4256017437        9.6910926204        7.6131609972
  C        11.5029846080        7.5130508124        9.5938059943
  C        10.5565208800        7.3272806266        8.4910542930
  C         9.6734271906        8.5215418248        8.1562018341
  C        10.0995661842        9.9036564954        8.6262282933
  N         9.2970700063       10.5130837523        9.7890384428
  C         9.7575969492       11.8402985565       10.4559691690
  O        11.2894171398        9.1344609171       11.1571339260
  O        11.8312132274        6.5644000116       10.3386759209
  C         9.9462291912        6.0203462000        8.4018140672
  O         9.9525995621        5.2385397768        9.4616245574
  O         8.6042757466        8.4386745305        7.4541430862
  O        13.9277164603        8.5397423336       11.3698840452
  O        14.5150918732        8.2720323295        6.1530028201
  O        16.2878414560        8.9858863264       10.6147438091
  O        18.8150677386        9.6986108315        9.8475981964
  N         9.1286823756        5.7017179508        7.4050621762
  C         7.8423234852       10.8532920584        9.3636226618
  H        16.8273826633        9.7173433489        4.9841436766
  H        19.3143006190        9.6406703938        5.5242597150
  H         9.7994048886       10.5833983862        7.7418290715
  H        15.1816186449        7.6026842291        6.2032329963
  H        14.0684294290       10.9337570015        8.0049648659
  H        12.1696525223       10.4710061500        6.9189392577
  H        12.2792533382        8.6925027873        7.2693123306
  H        18.1629490333        9.4817055708       10.4850148689
  H        14.9925391004        8.5461361961       11.3380313701
  H         7.0808388362       10.1871323930        9.7760772201
  H         7.5938235435       11.9183403052        9.6898391357
  H         7.9201187030       10.6939276731        8.3041441931
  H        10.7579604529       11.6594310537       10.9396939567
  H         9.8009298135       12.6290290546        9.6953951857
  H         9.0983464627       12.1373665589       11.2763075795
  H         8.5981484116        4.8327491557        7.5007246969
  H         8.8881749628        6.3252167950        6.6995479295
  H        11.8808287995        8.9212870983       11.9051872366
  H        11.8896745140       10.9857254620        9.2938953533
  C        14.5845039630       10.5747894545        5.5207615689
  H        20.1283916724        9.7671325512        7.8724463811
  H        10.6507612070        5.5573849677       10.1251280816
  H        14.9320956694       10.2605786222        4.5099651449
  H        13.5089427979       10.7702157704        5.3659974737
  H        15.0458102212       11.6218121981        5.8838094707
  H         9.2055479608        9.8568555867       10.5688758056
      57
 i =      703, time =      351.500, E =      -287.9378488025
  C        17.2307640605        9.6643813902        5.9863987609
  C        16.3221375880        9.6764974538        7.0448144302
  C        16.8093667912        9.6016395438        8.3720184990
  C        18.2058844101        9.7408058154        8.6772996846
  C        19.0946556725        9.7719358838        7.5743913881
  C        18.5897688429        9.6680401460        6.2942823628
  C        15.8996904587        9.3134674065        9.4502240215
  C        14.4761393940        9.2818592058        9.1345620444
  C        13.9582477531        9.8648574038        7.8947641841
  C        14.8709039908        9.5505532104        6.6787957861
  C        13.5861735653        8.8453650416       10.1360824163
  C        12.0489835389        8.8716040828        9.9118219386
  C        11.6309453836        9.9717955651        8.9058316664
  C        12.4237282483        9.6866106719        7.6135258414
  C        11.5021551244        7.5121744141        9.5965904800
  C        10.5600220961        7.3258715223        8.4921446174
  C         9.6727727468        8.5234626173        8.1541657484
  C        10.0999059455        9.9051722840        8.6268530288
  N         9.2993336248       10.5144501659        9.7893299287
  C         9.7555557026       11.8411583453       10.4563084951
  O        11.2919325762        9.1352124930       11.1571218731
  O        11.8291306636        6.5635134804       10.3399283694
  C         9.9450270432        6.0217386741        8.4030091885
  O         9.9532300124        5.2398730404        9.4612249302
  O         8.6068462296        8.4414308397        7.4552113743
  O        13.9286235973        8.5426423905       11.3682229746
  O        14.5154610430        8.2735488246        6.1539014921
  O        16.2879538880        8.9857391456       10.6150658486
  O        18.8154685443        9.6989099263        9.8487380978
  N         9.1333508895        5.7006204213        7.3989067312
  C         7.8430640091       10.8517726443        9.3612833189
  H        16.8249358791        9.7143431509        4.9826364411
  H        19.3070368246        9.6430639373        5.5288251703
  H         9.8075037345       10.5799959915        7.7380304524
  H        15.1910765802        7.5979772733        6.2014979521
  H        14.0620032488       10.9423938170        8.0007503990
  H        12.1700661740       10.4651790403        6.9145074645
  H        12.2710763527        8.6988190848        7.2754700748
  H        18.1704671970        9.4819129226       10.4741981476
  H        14.9897823216        8.5506226047       11.3254836464
  H         7.0809383660       10.1841198756        9.7695278868
  H         7.5920347467       11.9082513262        9.7018856916
  H         7.9251538946       10.6919342410        8.3010624980
  H        10.7613385752       11.6703865322       10.9407249083
  H         9.8094285173       12.6339652157        9.6914315934
  H         9.0997375552       12.1397990227       11.2817196811
  H         8.6047543088        4.8352496480        7.4938983124
  H         8.8716456061        6.3273639427        6.7138682358
  H        11.8824234501        8.9233254549       11.8943404292
  H        11.8970671094       10.9817590182        9.2904416565
  C        14.5835176325       10.5756559803        5.5203192401
  H        20.1310868037        9.7659239643        7.8700795383
  H        10.6433739676        5.5674550945       10.1215450009
  H        14.9346668081       10.2576181825        4.5181571815
  H        13.5127837524       10.7663688446        5.3762975849
  H        15.0428865600       11.6101204120        5.8721313517
  H         9.2066296553        9.8403508154       10.5702893642
      57
 i =      704, time =      352.000, E =      -287.9386939195
  C        17.2331622856        9.6629553904        5.9894341112
  C        16.3184052322        9.6795018956        7.0418396407
  C        16.8108220674        9.6037925422        8.3698381847
  C        18.2039899772        9.7390371889        8.6755946640
  C        19.0957124192        9.7680154540        7.5736418632
  C        18.5886273327        9.6686377911        6.2933353194
  C        15.9016875653        9.3170497604        9.4468202145
  C        14.4744073582        9.2827205721        9.1318258694
  C        13.9561154300        9.8629842895        7.8929122003
  C        14.8698971931        9.5496226784        6.6768887240
  C        13.5834093640        8.8468679301       10.1385580234
  C        12.0476595437        8.8690245951        9.9129892884
  C        11.6304351176        9.9691793119        8.9046595978
  C        12.4221696347        9.6824108991        7.6141657053
  C        11.5012357650        7.5110675135        9.5990836049
  C        10.5632404285        7.3249601208        8.4929500064
  C         9.6718499264        8.5249046516        8.1522663400
  C        10.1004550969        9.9070434094        8.6273178885
  N         9.3012256268       10.5159439489        9.7899005913
  C         9.7539737670       11.8418674956       10.4566574686
  O        11.2944809648        9.1360477690       11.1570569917
  O        11.8270958449        6.5626002002       10.3412471617
  C         9.9441560744        6.0231571487        8.4042997807
  O         9.9534837918        5.2411279102        9.4607675594
  O         8.6096323572        8.4441945946        7.4564256406
  O        13.9296429561        8.5454147833       11.3666020903
  O        14.5156712588        8.2750032031        6.1547681680
  O        16.2881409533        8.9855865396       10.6154764077
  O        18.8161170495        9.6993118152        9.8497699797
  N         9.1381318836        5.6990985879        7.3931730102
  C         7.8438366539       10.8504123345        9.3590118443
  H        16.8235704833        9.7109114484        4.9808093966
  H        19.3019461315        9.6452543191        5.5301933210
  H         9.8172026702       10.5748912304        7.7370470452
  H        15.2022614239        7.5929527323        6.2004539396
  H        14.0561621297       10.9525041251        7.9968991285
  H        12.1696731828       10.4594146109        6.9081367371
  H        12.2618629137        8.7025340892        7.2796274676
  H        18.1725968351        9.4803014393       10.4696856945
  H        14.9863083876        8.5559628030       11.3132597475
  H         7.0817394859       10.1802909132        9.7634267113
  H         7.5910587844       11.8951977068        9.7119979593
  H         7.9281277169       10.6908974133        8.2962571015
  H        10.7627866216       11.6816490360       10.9401773865
  H         9.8177905328       12.6381436208        9.6878970879
  H         9.1000779106       12.1413233628       11.2863860585
  H         8.6112334100        4.8377715840        7.4869642713
  H         8.8539857981        6.3342849415        6.7238217758
  H        11.8847129370        8.9246301273       11.8844582123
  H        11.9043471573       10.9764059450        9.2867774911
  C        14.5826302527       10.5769198561        5.5200929697
  H        20.1348670615        9.7649197701        7.8666046448
  H        10.6379573302        5.5785930582       10.1177041086
  H        14.9378177585       10.2550353600        4.5277670523
  H        13.5164031138       10.7621289929        5.3869367790
  H        15.0381608207       11.5939746487        5.8578875997
  H         9.2091746257        9.8238208365       10.5710614610
      57
 i =      705, time =      352.500, E =      -287.9418643821
  C        17.2354356424        9.6616013066        5.9925579837
  C        16.3148752906        9.6823302839        7.0388167079
  C        16.8123211600        9.6060408207        8.3678949168
  C        18.2021927863        9.7371907816        8.6733283743
  C        19.0965450386        9.7640857403        7.5730829996
  C        18.5875338773        9.6693073966        6.2924831158
  C        15.9033976045        9.3205233187        9.4433694940
  C        14.4724894369        9.2833702185        9.1295654292
  C        13.9539070735        9.8613318021        7.8908378950
  C        14.8687196411        9.5488535798        6.6748221452
  C        13.5806150906        8.8486253277       10.1406772126
  C        12.0463039224        8.8667001337        9.9143147695
  C        11.6299497070        9.9664426422        8.9034715215
  C        12.4209201147        9.6785450231        7.6150703242
  C        11.5002243445        7.5097367336        9.6012826227
  C        10.5661616101        7.3245495795        8.4934540713
  C         9.6706997239        8.5258769763        8.1505396935
  C        10.1012279071        9.9092552135        8.6276332596
  N         9.3027471691       10.5175071024        9.7907890924
  C         9.7528557645       11.8424631150       10.4570099189
  O        11.2970353054        9.1369814705       11.1569012494
  O        11.8251063744        6.5616504906       10.3426494549
  C         9.9436212337        6.0245938546        8.4056547000
  O         9.9533450678        5.2423089268        9.4602473788
  O         8.6126175865        8.4469641121        7.4577725428
  O        13.9307634763        8.5480625842       11.3650309421
  O        14.5157893369        8.2763214955        6.1556044557
  O        16.2883916804        8.9854380123       10.6159439674
  O        18.8170285660        9.6998262090        9.8506491038
  N         9.1430618812        5.6971833156        7.3878339422
  C         7.8446511816       10.8491688774        9.3567908022
  H        16.8234937887        9.7070248261        4.9790574269
  H        19.2993021807        9.6472414827        5.5280449362
  H         9.8283497766       10.5683264704        7.7387168453
  H        15.2141247163        7.5886427703        6.2000053191
  H        14.0508267350       10.9632518787        7.9933330124
  H        12.1684989155       10.4535481847        6.9000522986
  H        12.2515712670        8.7029654635        7.2815767656
  H        18.1689195305        9.4767036289       10.4719357304
  H        14.9824979110        8.5621258897       11.3015110681
  H         7.0832657647       10.1755757772        9.7577468835
  H         7.5908136884       11.8796080615        9.7201842006
  H         7.9290530920       10.6909307688        8.2899522371
  H        10.7622654794       11.6930977601       10.9380667004
  H         9.8258546688       12.6412830818        9.6850602434
  H         9.0994473783       12.1419305022       11.2901336333
  H         8.6173794917        4.8399102275        7.4799951756
  H         8.8351292044        6.3460047147        6.7296180817
  H        11.8882033330        8.9250224004       11.8762899525
  H        11.9114822223       10.9697718969        9.2829696811
  C        14.5818415665       10.5785100258        5.5200937272
  H        20.1395507172        9.7640995539        7.8620196430
  H        10.6346931409        5.5907582595       10.1138724827
  H        14.9415494116       10.2526864865        4.5383348922
  H        13.5193367946       10.7575846950        5.3977268010
  H        15.0320026624       11.5742384236        5.8414607465
  H         9.2132551854        9.8080488679       10.5705524107
      57
 i =      706, time =      353.000, E =      -287.9462064582
  C        17.2375226931        9.6603278506        5.9957004819
  C        16.3115869528        9.6849695458        7.0357855990
  C        16.8138278223        9.6083779155        8.3661788656
  C        18.2005449848        9.7352756253        8.6705422301
  C        19.0971656081        9.7601623327        7.5727099100
  C        18.5865229668        9.6700415212        6.2917444864
  C        15.9048007406        9.3238626733        9.4399243486
  C        14.4704044388        9.2838099983        9.1278015395
  C        13.9516323418        9.8599663558        7.8885548712
  C        14.8673759952        9.5482665331        6.6726160431
  C        13.5778076391        8.8506362453       10.1423924771
  C        12.0449226512        8.8646463611        9.9157817434
  C        11.6294961377        9.9635866574        8.9022764562
  C        12.4199730602        9.6750581080        7.6162056935
  C        11.4991247417        7.5082002239        9.6031726054
  C        10.5687571568        7.3246416368        8.4936420811
  C         9.6693741350        8.5263879004        8.1490328729
  C        10.1022360082        9.9117693648        8.6278205086
  N         9.3038952220       10.5190817469        9.7920137360
  C         9.7521978966       11.8429750261       10.4573564426
  O        11.2995645493        9.1380203853       11.1566299803
  O        11.8231695273        6.5606591570       10.3441443257
  C         9.9434252496        6.0260306865        8.4070348677
  O         9.9528072544        5.2434184456        9.4596692417
  O         8.6157667199        8.4497236129        7.4592294066
  O        13.9319669108        8.5505759386       11.3635268376
  O        14.5158762248        8.2774294430        6.1564067939
  O        16.2886947327        8.9853043303       10.6164360048
  O        18.8181508087        9.7004397675        9.8513864416
  N         9.1481267392        5.6949678656        7.3828378744
  C         7.8455152519       10.8479891229        9.3546022358
  H        16.8248784536        9.7026867182        4.9777353964
  H        19.2991041960        9.6490264379        5.5223942876
  H         9.8406848188       10.5606913419        7.7427140685
  H        15.2256382711        7.5859981782        6.2000696169
  H        14.0459515128       10.9737675629        7.9899979592
  H        12.1665999437       10.4473957760        6.8905965948
  H        12.2402868914        8.6998211045        7.2812483449
  H        18.1600046556        9.4713112251       10.4803577481
  H        14.9787581479        8.5690378506       11.2904532465
  H         7.0855422826       10.1699518263        9.7524789174
  H         7.5911697907       11.8621816374        9.7265008264
  H         7.9279556750       10.6921392702        8.2825107147
  H        10.7598881820       11.7045265186       10.9344989017
  H         9.8334188411       12.6431549942        9.6831381403
  H         9.0979395702       12.1416187879       11.2927810914
  H         8.6229583295        4.8412567109        7.4731020644
  H         8.8154393636        6.3617764707        6.7321508585
  H        11.8932367667        8.9243736350       11.8704306376
  H        11.9184222089       10.9620686920        9.2791304129
  C        14.5811380801       10.5803213609        5.5203247536
  H        20.1448660770        9.7634464202        7.8563495534
  H        10.6336817631        5.6037916098       10.1102469700
  H        14.9458451163       10.2504111097        4.5493031741
  H        13.5211508057       10.7528365940        5.4084244281
  H        15.0249717291       11.5522281118        5.8234395529
  H         9.2188809823        9.7937830785       10.5682934467
      57
 i =      707, time =      353.500, E =      -287.9499292850
  C        17.2393869148        9.6591314850        5.9988237970
  C        16.3085467520        9.6874303011        7.0327605274
  C        16.8153164086        9.6108167778        8.3646625607
  C        18.1990814001        9.7332835245        8.6672679998
  C        19.0976001207        9.7562275888        7.5725078557
  C        18.5856420124        9.6708381879        6.2911052289
  C        15.9058934440        9.3270723309        9.4365058613
  C        14.4681539688        9.2840492677        9.1265302073
  C        13.9492823970        9.8589334359        7.8860603725
  C        14.8658614201        9.5478756583        6.6702728573
  C        13.5749781863        8.8529135313       10.1436800701
  C        12.0435099102        8.8628571369        9.9173844377
  C        11.6290760851        9.9605847188        8.9010723123
  C        12.4193040660        9.6719299097        7.6175284544
  C        11.4979323832        7.5064677978        9.6047561059
  C        10.5710238776        7.3252334133        8.4935065140
  C         9.6679188950        8.5264561219        8.1477800349
  C        10.1035000070        9.9145567376        8.6279161212
  N         9.3046824187       10.5206340083        9.7935855820
  C         9.7519750154       11.8434319115       10.4576894931
  O        11.3020741768        9.1391754798       11.1562346653
  O        11.8212744854        6.5596121857       10.3457525198
  C         9.9435629031        6.0274592886        8.4084128384
  O         9.9518692776        5.2444732614        9.4590403637
  O         8.6190682074        8.4524817162        7.4607837863
  O        13.9332447458        8.5529686390       11.3620924857
  O        14.5159829692        8.2782760509        6.1571781268
  O        16.2890423114        8.9851952934       10.6169263956
  O        18.8193910262        9.7011260351        9.8520484273
  N         9.1533327797        5.6925614768        7.3780562982
  C         7.8464459096       10.8467935859        9.3523993173
  H        16.8278556255        9.6978722235        4.9771098441
  H        19.3010547966        9.6506362174        5.5135424409
  H         9.8540034857       10.5524223475        7.7485823646
  H        15.2360486762        7.5857465987        6.2005755498
  H        14.0414558941       10.9833549372        7.9868191358
  H        12.1640360267       10.4406978615        6.8800848566
  H        12.2280904344        8.6932352727        7.2787425783
  H        18.1471455522        9.4645623751       10.4935730196
  H        14.9754522160        8.5766743925       11.2801980115
  H         7.0886191039       10.1633738403        9.7475543526
  H         7.5919488258       11.8436475347        9.7311595532
  H         7.9248806915       10.6946198438        8.2743051535
  H        10.7558998455       11.7158094435       10.9296317845
  H         9.8403545986       12.6436322433        9.6822491107
  H         9.0956411978       12.1404009887       11.2941975642
  H         8.6278198914        4.8414772095        7.4663294040
  H         8.7953976917        6.3804616002        6.7327876346
  H        11.8999719870        8.9226323674       11.8671264895
  H        11.9251968772       10.9535059556        9.2753595619
  C        14.5804780025       10.5822345394        5.5207796368
  H        20.1505420700        9.7629357465        7.8495827393
  H        10.6349026352        5.6175848186       10.1068929752
  H        14.9507167063       10.2480089981        4.5601993008
  H        13.5215211054       10.7479288253        5.4188885545
  H        15.0177448014       11.5294549362        5.8043784816
  H         9.2260608295        9.7814981390       10.5639849185
      57
 i =      708, time =      354.000, E =      -287.9515981349
  C        17.2409839380        9.6580175214        6.0018721084
  C        16.3057827710        9.6897030002        7.0297797056
  C        16.8167476509        9.6133511494        8.3633301777
  C        18.1978464985        9.7312208428        8.6635718288
  C        19.0978760198        9.7522954854        7.5724585538
  C        18.5849626063        9.6716890081        6.2905346202
  C        15.9066645415        9.3301315460        9.4331599966
  C        14.4657567629        9.2840972957        9.1257523692
  C        13.9468675317        9.8582774509        7.8833726521
  C        14.8641835618        9.5476983701        6.6678136395
  C        13.5721394542        8.8554506262       10.1445120868
  C        12.0420708145        8.8613387219        9.9191041995
  C        11.6286936400        9.9574307469        8.8998660215
  C        12.4188870350        9.6691334573        7.6189702596
  C        11.4966523337        7.5045660274        9.6060216879
  C        10.5729408401        7.3263166057        8.4930437455
  C         9.6663945618        8.5261015239        8.1468271924
  C        10.1050326421        9.9175567892        8.6279679273
  N         9.3051178670       10.5221291205        9.7954884835
  C         9.7521527755       11.8438516047       10.4579978578
  O        11.3045661668        9.1404440188       11.1557297886
  O        11.8194244275        6.5585032102       10.3474817187
  C         9.9440246449        6.0288574080        8.4097504614
  O         9.9505435880        5.2454861770        9.4583787772
  O         8.6224822408        8.4552255043        7.4624094654
  O        13.9345793908        8.5552365067       11.3607402452
  O        14.5161463124        8.2788182604        6.1579146944
  O        16.2894252687        8.9851217061       10.6173870540
  O        18.8206246282        9.7018443650        9.8527196936
  N         9.1586297690        5.6901012366        7.3733917622
  C         7.8474546834       10.8454992183        9.3501458926
  H        16.8324844349        9.6925999738        4.9773631408
  H        19.3046191692        9.6520912061        5.5021145344
  H         9.8679598578       10.5441188422        7.7556768802
  H        15.2447352744        7.5883919238        6.2014622285
  H        14.0373069250       10.9913548468        7.9837584871
  H        12.1608929594       10.4332468232        6.8689346726
  H        12.2152461248        8.6837828190        7.2743222693
  H        18.1320994928        9.4570951603       10.5096872571
  H        14.9729395076        8.5849500079       11.2709302186
  H         7.0925316611       10.1558658903        9.7429358119
  H         7.5929224286       11.8250172457        9.7344159859
  H         7.9199129182       10.6984365798        8.2658013021
  H        10.7507082120       11.7267173247       10.9237284036
  H         9.8464857205       12.6426638652        9.6824374746
  H         9.0926494917       12.1383107691       11.2942679449
  H         8.6318360352        4.8403439729        7.4597624480
  H         8.7758043052        6.4005556198        6.7330005518
  H        11.9082632472        8.9198491066       11.8663310555
  H        11.9317982934       10.9444032086        9.2718022451
  C        14.5798011474       10.5840867722        5.5214372342
  H        20.1562451778        9.7625458867        7.8417691836
  H        10.6382393261        5.6318656748       10.1038105989
  H        14.9561237041       10.2452913804        4.5704921627
  H        13.5202407153       10.7429262311        5.4289076124
  H        15.0112248232       11.5079626134        5.7850720246
  H         9.2347116593        9.7716162604       10.5575345888
      57
 i =      709, time =      354.500, E =      -287.9509092747
  C        17.2422889964        9.6569836920        6.0048150691
  C        16.3033025773        9.6917918844        7.0268640985
  C        16.8180900883        9.6159883914        8.3621569812
  C        18.1968730692        9.7290819854        8.6595082384
  C        19.0980264885        9.7483581858        7.5725373670
  C        18.5845598739        9.6725900212        6.2899837654
  C        15.9071108817        9.3330381535        9.4299115931
  C        14.4632184280        9.2839669188        9.1254554162
  C        13.9443856166        9.8580254057        7.8804976578
  C        14.8623423613        9.5477490762        6.6652465582
  C        13.5692879998        8.8582515124       10.1448755617
  C        12.0406027600        8.8600847455        9.9209306188
  C        11.6283498641        9.9541004880        8.8986579005
  C        12.4186855801        9.6665983428        7.6204598635
  C        11.4952836650        7.5025144041        9.6069669960
  C        10.5745010313        7.3278836212        8.4922532887
  C         9.6648566015        8.5253471268        8.1462138910
  C        10.1068542020        9.9207163229        8.6280352073
  N         9.3052189178       10.5235529676        9.7977000646
  C         9.7526844560       11.8442464804       10.4582712801
  O        11.3070710202        9.1418254945       11.1551459832
  O        11.8176103828        6.5573199596       10.3493477616
  C         9.9447976363        6.0302091111        8.4110178174
  O         9.9488431485        5.2464798021        9.4577025963
  O         8.6259851283        8.4579575130        7.4640872996
  O        13.9359619301        8.5573902538       11.3594720603
  O        14.5163892677        8.2790339931        6.1586173265
  O        16.2898375441        8.9850937106       10.6177946885
  O        18.8217341913        9.7025582942        9.8534882050
  N         9.1639892429        5.6876993087        7.3687318889
  C         7.8485593346       10.8440081808        9.3477906175
  H        16.8387829371        9.6868679610        4.9785737817
  H        19.3091306896        9.6534243066        5.4888622541
  H         9.8822545046       10.5364133260        7.7632574907
  H        15.2513683102        7.5941946246        6.2026831115
  H        14.0334568973       10.9972961982        7.9807718224
  H        12.1572430211       10.4248197121        6.8575045817
  H        12.2020268225        8.6722958880        7.2683518589
  H        18.1165258952        9.4495206162       10.5268529641
  H        14.9715150939        8.5938228911       11.2627602319
  H         7.0973351810       10.1474337767        9.7385519549
  H         7.5938304269       11.8072793984        9.7366230283
  H         7.9131444806       10.7036452229        8.2574133402
  H        10.7448203457       11.7370768798       10.9170879152
  H         9.8516875768       12.6402871582        9.6836564651
  H         9.0890396464       12.1353906331       11.2929228230
  H         8.6349899674        4.8377774047        7.4534309787
  H         8.7573745793        6.4206796138        6.7341310708
  H        11.9177659243        8.9161511332       11.8676821809
  H        11.9382687047       10.9350576648        9.2685897493
  C        14.5790231736       10.5857057574        5.5222686621
  H        20.1616789715        9.7622507453        7.8329370899
  H        10.6435168885        5.6463944631       10.1009147644
  H        14.9620274694       10.2420640836        4.5797747583
  H        13.5172511004       10.7378511620        5.4383434828
  H        15.0063920174       11.4899079907        5.7662475236
  H         9.2447537500        9.7643309389       10.5489971540
      57
 i =      710, time =      355.000, E =      -287.9487437257
  C        17.2432795929        9.6560334196        6.0076124135
  C        16.3011255531        9.6936880667        7.0240524663
  C        16.8193038025        9.6187190821        8.3611256087
  C        18.1961964279        9.7268743373        8.6551627621
  C        19.0980853592        9.7444328494        7.5727139420
  C        18.5845110966        9.6735316994        6.2894005091
  C        15.9072277677        9.3357723063        9.4268038966
  C        14.4605603644        9.2836740569        9.1256220949
  C        13.9418510963        9.8581936771        7.8774610850
  C        14.8603500339        9.5480406399        6.6625963446
  C        13.5664388923        8.8613000636       10.1447637682
  C        12.0391125242        8.8590941067        9.9228411573
  C        11.6280478521        9.9505912534        8.8974565591
  C        12.4186601924        9.6642541194        7.6219117980
  C        11.4938347948        7.5003478490        9.6075841805
  C        10.5756894153        7.3299143101        8.4911437698
  C         9.6633718776        8.5242235881        8.1459823872
  C        10.1089729917        9.9239567597        8.6281838485
  N         9.3050060132       10.5248951387        9.8001695528
  C         9.7535109774       11.8446181814       10.4584976134
  O        11.3096142938        9.1433075236       11.1545310584
  O        11.8158332894        6.5560577346       10.3513531352
  C         9.9458600676        6.0314885803        8.4121777356
  O         9.9467960563        5.2474732376        9.4570356127
  O         8.6295282265        8.4606625104        7.4657865148
  O        13.9373771277        8.5594285107       11.3582950692
  O        14.5167185690        8.2789162426        6.1592825107
  O        16.2902713322        8.9851213731       10.6181256549
  O        18.8226104301        9.7032310770        9.8544216599
  N         9.1693476106        5.6854587138        7.3640155956
  C         7.8497698462       10.8422315023        9.3452988665
  H        16.8466697954        9.6807159667        4.9807073009
  H        19.3138443868        9.6546607209        5.4747002720
  H         9.8964874535       10.5300305200        7.7704507277
  H        15.2558162415        7.6031356123        6.2041944784
  H        14.0298918665       11.0008146055        7.9778455571
  H        12.1531767867       10.4152857322        6.8462068567
  H        12.1888426019        8.6598362841        7.2613035889
  H        18.1019226439        9.4424211654       10.5433312160
  H        14.9714177839        8.6031977368       11.2558295053
  H         7.1030526523       10.1381531498        9.7343562741
  H         7.5943891981       11.7915312787        9.7381611003
  H         7.9047372996       10.7102417411        8.2495707537
  H        10.7388778836       11.7466485608       10.9101023403
  H         9.8558188535       12.6366385947        9.6857660144
  H         9.0848978128       12.1317172877       11.2901438898
  H         8.6373435121        4.8338824535        7.4473858915
  H         8.7408760087        6.4395024608        6.7372488254
  H        11.9278994363        8.9117568274       11.8705888395
  H        11.9446162794       10.9258299509        9.2658721775
  C        14.5780549535       10.5869094538        5.5232345716
  H        20.1665401664        9.7620247129        7.8231901957
  H        10.6504856877        5.6608069348       10.0981001583
  H        14.9683181820       10.2381789087        4.5876754463
  H        13.5126627349       10.7327488323        5.4470129948
  H        15.0042512962       11.4775394312        5.7486970018
  H         9.2560102664        9.7597130652       10.5386498638
      57
 i =      711, time =      355.500, E =      -287.9466793712
  C        17.2439466960        9.6551698003        6.0102307691
  C        16.2992670143        9.6953821418        7.0213853206
  C        16.8203499477        9.6215291199        8.3602192406
  C        18.1958450808        9.7246085685        8.6506316522
  C        19.0980868543        9.7405416661        7.5729522275
  C        18.5848816503        9.6745031557        6.2887343435
  C        15.9070146245        9.3383129967        9.4238807153
  C        14.4578084676        9.2832387079        9.1262240643
  C        13.9392831069        9.8587817972        7.8742955162
  C        14.8582234688        9.5485816640        6.6598924863
  C        13.5636117785        8.8645710998       10.1441839618
  C        12.0376089620        8.8583618774        9.9248097983
  C        11.6277912443        9.9469094355        8.8962733829
  C        12.4187680303        9.6620259680        7.6232399900
  C        11.4923177132        7.4981070737        9.6078687670
  C        10.5764951976        7.3323787071        8.4897325501
  C         9.6620086961        8.5227693918        8.1461695369
  C        10.1113891238        9.9271942221        8.6284793961
  N         9.3045062418       10.5261570176        9.8028270395
  C         9.7545638389       11.8449593671       10.4586655741
  O        11.3122233779        9.1448734054       11.1539406396
  O        11.8140945654        6.5547148583       10.3534940949
  C         9.9471822989        6.0326682148        8.4131943353
  O         9.9444393229        5.2484857438        9.4564013063
  O         8.6330569094        8.4633213845        7.4674732793
  O        13.9388106939        8.5613498729       11.3572139177
  O        14.5171245120        8.2784776841        6.1599058811
  O        16.2907185822        8.9852137132       10.6183589180
  O        18.8231674522        9.7038327345        9.8555637479
  N         9.1746375645        5.6834545896        7.3592133863
  C         7.8510907592       10.8400948971        9.3426481765
  H        16.8559803003        9.6742001568        4.9836135046
  H        19.3180403762        9.6558235186        5.4605585309
  H         9.9102562934       10.5256742510        7.7763709291
  H        15.2582106578        7.6149124426        6.2059585439
  H        14.0266083116       11.0017155923        7.9749811420
  H        12.1487848236       10.4045885568        6.8354327469
  H        12.1761452217        8.6475098449        7.2536911907
  H        18.0894492950        9.4362682519       10.5577011799
  H        14.9727932027        8.6129655754       11.2502527496
  H         7.1096828859       10.1281336434        9.7303067363
  H         7.5943281811       11.7787556732        9.7394095833
  H         7.8949070134       10.7181701887        8.2426420699
  H        10.7335863771       11.7551962646       10.9032061550
  H         9.8587633249       12.6319517374        9.6885336038
  H         9.0803062254       12.1273955121       11.2859776194
  H         8.6390577932        4.8289415574        7.4416657709
  H         8.7269600749        6.4559353760        6.7430912902
  H        11.9379744985        8.9069356197       11.8743262164
  H        11.9508415224       10.9170691394        9.2637859036
  C        14.5768193648       10.5875523491        5.5242954921
  H        20.1705725399        9.7618410085        7.8126755007
  H        10.6588537377        5.6747049424       10.0952541377
  H        14.9748346886       10.2335422529        4.5939451175
  H        13.5067416568       10.7276686952        5.4547429794
  H        15.0055789890       11.4726228347        5.7330449243
  H         9.2682498529        9.7576433953       10.5269597165
      57
 i =      712, time =      356.000, E =      -287.9461005901
  C        17.2442964677        9.6543951493        6.0126452534
  C        16.2977363262        9.6968655504        7.0189026393
  C        16.8211934395        9.6244005397        8.3594215096
  C        18.1958382063        9.7222981571        8.6460170449
  C        19.0980637071        9.7367101411        7.5732118125
  C        18.5857169259        9.6754925704        6.2879427041
  C        15.9064758163        9.3406395649        9.4211850424
  C        14.4549921203        9.2826847560        9.1272214250
  C        13.9367044316        9.8597714408        7.8710390299
  C        14.8559836094        9.5493751573        6.6571683120
  C        13.5608299198        8.8680309766       10.1431588439
  C        12.0361027663        8.8578785968        9.9268077367
  C        11.6275846491        9.9430720622        8.8951225756
  C        12.4189658214        9.6598431990        7.6243647467
  C        11.4907477253        7.4958361862        9.6078216973
  C        10.5769135737        7.3352363313        8.4880459774
  C         9.6608332007        8.5210306640        8.1468031086
  C        10.1140922846        9.9303483442        8.6289767471
  N         9.3037530047       10.5273524162        9.8055863007
  C         9.7557708132       11.8452544014       10.4587665997
  O        11.3149217928        9.1465048932       11.1534303146
  O        11.8123953860        6.5532931217       10.3557602984
  C         9.9487273923        6.0337209181        8.4140346257
  O         9.9418169998        5.2495350883        9.4558199034
  O         8.6365112275        8.4659123736        7.4691128660
  O        13.9402500742        8.5631537164       11.3562299961
  O        14.5175810088        8.2777505763        6.1604826372
  O        16.2911707649        8.9853782877       10.6184762442
  O        18.8233445594        9.7043404920        9.8569336671
  N         9.1797944009        5.6817330802        7.3543253857
  C         7.8525186625       10.8375512666        9.3398340964
  H        16.8664731177        9.6673896958        4.9870357224
  H        19.3210980941        9.6569324786        5.4472920888
  H         9.9231950074       10.5239330842        7.7802444002
  H        15.2589519345        7.6289496444        6.2079444603
  H        14.0236103051       10.9999880120        7.9721939194
  H        12.1441521713       10.3927559879        6.8255281777
  H        12.1643882411        8.6363351560        7.2460213373
  H        18.0799168595        9.4314090877       10.5689053955
  H        14.9756815128        8.6230077913       11.2461069640
  H         7.1171942302       10.1175128675        9.7263683298
  H         7.5934297313       11.7696687122        9.7406863179
  H         7.8839197714       10.7273205440        8.2369038081
  H        10.7296406000       11.7625067843       10.8968372748
  H         9.8604390499       12.6265445045        9.6916479676
  H         9.0753415191       12.1225555920       11.2805379198
  H         8.6403727161        4.8233764029        7.4362968787
  H         8.7161162735        6.4691776427        6.7520588324
  H        11.9472984335        8.9019715621       11.8781539578
  H        11.9569318814       10.9090772260        9.2624383207
  C        14.5752736179       10.5875644388        5.5254190375
  H        20.1735905075        9.7616725975        7.8015806722
  H        10.6683183049        5.6876913486       10.0922865695
  H        14.9813677129       10.2281312962        4.5984803992
  H        13.4998739246       10.7226681227        5.4613772774
  H        15.0106896846       11.4759612731        5.7196326712
  H         9.2811972872        9.7578059346       10.5145639765
      57
 i =      713, time =      356.500, E =      -287.9474863982
  C        17.2443542767        9.6536973404        6.0148823467
  C        16.2965105941        9.6981568925        7.0165982706
  C        16.8218185074        9.6273653943        8.3587030441
  C        18.1961867697        9.7199160973        8.6413376361
  C        19.0980450475        9.7328959111        7.5734542658
  C        18.5870570203        9.6765058430        6.2869792113
  C        15.9056080105        9.3427737937        9.4187098114
  C        14.4520915292        9.2820285303        9.1285846015
  C        13.9340931298        9.8611478744        7.8676732864
  C        14.8536127248        9.5504344449        6.6544100017
  C        13.5580687375        8.8717034603       10.1417043649
  C        12.0345781159        8.8576232203        9.9288411427
  C        11.6274307129        9.9390361305        8.8940003002
  C        12.4192167145        9.6576051389        7.6252366822
  C        11.4891137297        7.4935391433        9.6074464115
  C        10.5769514096        7.3384924150        8.4860859341
  C         9.6598857335        8.5190262396        8.1479150929
  C        10.1171122365        9.9334079831        8.6297203094
  N         9.3027690910       10.5285283285        9.8083999060
  C         9.7570864067       11.8454858726       10.4587980916
  O        11.3177752847        9.1482145036       11.1530409367
  O        11.8107055519        6.5517711905       10.3581775019
  C         9.9504823156        6.0346396962        8.4146841404
  O         9.9389283739        5.2506558503        9.4552963666
  O         8.6398923754        8.4684595093        7.4707010552
  O        13.9417114045        8.5648728244       11.3553239309
  O        14.5180552801        8.2767694287        6.1610183275
  O        16.2916270765        8.9856245390       10.6184637901
  O        18.8231045111        9.7047479116        9.8585560360
  N         9.1848540501        5.6802851064        7.3492862708
  C         7.8540671524       10.8345403098        9.3368216234
  H        16.8780448742        9.6602356456        4.9906962419
  H        19.3225878594        9.6580234138        5.4353862192
  H         9.9352363129       10.5251792139        7.7815909320
  H        15.2586988061        7.6447022381        6.2101681279
  H        14.0208550121       10.9957546653        7.9694618179
  H        12.1392668630       10.3796767059        6.8166009113
  H        12.1537873231        8.6269636721        7.2386176344
  H        18.0736809505        9.4279971174       10.5764105112
  H        14.9800789001        8.6333846341       11.2433615895
  H         7.1256662981       10.1062496807        9.7224439443
  H         7.5915409923       11.7644617073        9.7422161871
  H         7.8718744463       10.7377091865        8.2324262332
  H        10.7275790354       11.7685291905       10.8912818153
  H         9.8608235559       12.6206937877        9.6948000154
  H         9.0699797424       12.1172557846       11.2738924927
  H         8.6415963246        4.8175857683        7.4311995249
  H         8.7084784788        6.4789350682        6.7644333272
  H        11.9554215415        8.8970409266       11.8814785118
  H        11.9629669709       10.9019399474        9.2618773746
  C        14.5733926926       10.5869675278        5.5266029669
  H        20.1755410725        9.7614902678        7.7899212008
  H        10.6787658312        5.6996258157       10.0890900129
  H        14.9877873246       10.2218966799        4.6013976798
  H        13.4923867279       10.7177229264        5.4668940809
  H        15.0194272129       11.4872660056        5.7082643391
  H         9.2947910275        9.7597188964       10.5020051868
      57
 i =      714, time =      357.000, E =      -287.9503948217
  C        17.2441513962        9.6530775684        6.0169321464
  C        16.2955892165        9.6992491843        7.0145082020
  C        16.8221995054        9.6304033465        8.3580501048
  C        18.1968930559        9.7174773296        8.6366916663
  C        19.0980565232        9.7291252299        7.5736348576
  C        18.5889055257        9.6775312857        6.2858235273
  C        15.9044192638        9.3446969405        9.4164943245
  C        14.4491381149        9.2812984102        9.1302591843
  C        13.9314742329        9.8628647027        7.8642392640
  C        14.8511342088        9.5517546578        6.6516538450
  C        13.5553547303        8.8755465000       10.1398657332
  C        12.0330466123        8.8575805210        9.9308798813
  C        11.6273380647        9.9348366306        8.8929259813
  C        12.4194845577        9.6552614427        7.6257987001
  C        11.4874343125        7.4912599679        9.6067511887
  C        10.5766127790        7.3420958467        8.4838900230
  C         9.6592207811        8.5168097504        8.1495171719
  C        10.1204213538        9.9363241867        8.6307185568
  N         9.3015926253       10.5297203057        9.8111639198
  C         9.7584548954       11.8456256647       10.4587610576
  O        11.3207929273        9.1499884590       11.1528136614
  O        11.8090242006        6.5501556147       10.3607262848
  C         9.9524030362        6.0354006649        8.4151172995
  O         9.9358212283        5.2518609882        9.4548405237
  O         8.6431449021        8.4709408816        7.4722070574
  O        13.9431876746        8.5665089906       11.3544909702
  O        14.5184933619        8.2755942408        6.1615084505
  O        16.2920780074        8.9859579081       10.6183074320
  O        18.8224242105        9.7050439427        9.8604154760
  N         9.1897710178        5.6791126462        7.3441359697
  C         7.8557148501       10.8310836267        9.3336479852
  H        16.8903665292        9.6528122387        4.9941961155
  H        19.3221768735        9.6591085313        5.4254091482
  H         9.9461644260       10.5295682972        7.7801759250
  H        15.2583138865        7.6611952776        6.2126216964
  H        14.0183590425       10.9893340399        7.9668249085
  H        12.1341833183       10.3655239974        6.8088664133
  H        12.1447241625        8.6200473008        7.2318797882
  H        18.0710385018        9.4261827229       10.5797625561
  H        14.9858448293        8.6439755905       11.2420239496
  H         7.1350188514       10.0944994637        9.7185163319
  H         7.5886253347       11.7630722840        9.7440551737
  H         7.8590904073       10.7491555163        8.2292737824
  H        10.7278515343       11.7731219294       10.8868668738
  H         9.8598947116       12.6148074827        9.6975939434
  H         9.0642749643       12.1116522884       11.2662527057
  H         8.6430262022        4.8120919584        7.4263831658
  H         8.7042115884        6.4849269405        6.7800948620
  H        11.9618495590        8.8923714337       11.8837686176
  H        11.9688961499       10.8957969476        9.2621331367
  C        14.5712244762       10.5858675330        5.5278304670
  H        20.1764016481        9.7612692268        7.7779344617
  H        10.6899410936        5.7101736787       10.0856532404
  H        14.9938171862       10.2149564286        4.6028589113
  H        13.4847544340       10.7129070585        5.4711697059
  H        15.0310146367       11.5051243523        5.6987552556
  H         9.3087326976        9.7627548924       10.4901373808
      57
 i =      715, time =      357.500, E =      -287.9539781264
  C        17.2437289908        9.6525308672        6.0188078728
  C        16.2949571529        9.7001470042        7.0126465017
  C        16.8223210838        9.6335192747        8.3574446115
  C        18.1979548021        9.7149763365        8.6321323932
  C        19.0981194221        9.7253911045        7.5737101982
  C        18.5912580760        9.6785662492        6.2844588330
  C        15.9029103762        9.3464091960        9.4145554933
  C        14.4461386646        9.2805186191        9.1321975395
  C        13.9288504048        9.8648754441        7.8607486911
  C        14.8485512347        9.5533372965        6.6489131883
  C        13.5526914116        8.8795471595       10.1376841908
  C        12.0315069167        8.8577314132        9.9329111502
  C        11.6273166933        9.9304822838        8.8919119938
  C        12.4197408006        9.6527543630        7.6260139646
  C        11.4857150289        7.4890211015        9.6057438784
  C        10.5759053152        7.3460202291        8.4814831010
  C         9.6588769773        8.5144195982        8.1516231042
  C        10.1240105502        9.9390954659        8.6319568209
  N         9.3002531262       10.5309800083        9.8137965513
  C         9.7598490550       11.8456444496       10.4586623755
  O        11.3239995384        9.1518318178       11.1527761804
  O        11.8073348484        6.5484419238       10.3634040454
  C         9.9544588744        6.0359900439        8.4153176048
  O         9.9325186064        5.2531699770        9.4544522002
  O         8.6462469894        8.4733576446        7.4736171057
  O        13.9446866912        8.5680798902       11.3537161976
  O        14.5188368236        8.2742829405        6.1619533087
  O        16.2925172763        8.9863852907       10.6179940171
  O        18.8212920349        9.7052261077        9.8624977846
  N         9.1945565576        5.6781903144        7.3388850553
  C         7.8574453565       10.8272096539        9.3303445645
  H        16.9031895661        9.6451298913        4.9971401851
  H        19.3196955360        9.6602057349        5.4176668525
  H         9.9559503819       10.5370031280        7.7761240888
  H        15.2588008911        7.6774977270        6.2153274246
  H        14.0161215308       10.9811602305        7.9643122897
  H        12.1288944952       10.3504243145        6.8023916168
  H        12.1374383005        8.6159526133        7.2260752758
  H        18.0720536183        9.4260137955       10.5788066269
  H        14.9928107188        8.6547492594       11.2420456491
  H         7.1452225239       10.0823197288        9.7145440590
  H         7.5847281019       11.7650079655        9.7461267624
  H         7.8457949135       10.7615469248        8.2273716095
  H        10.7306758900       11.7762359316       10.8837722437
  H         9.8576578748       12.6092474319        9.6996597820
  H         9.0582251407       12.1058610564       11.2578058826
  H         8.6449515965        4.8073390500        7.4218101490
  H         8.7032614802        6.4871864264        6.7988280239
  H        11.9663010952        8.8880989309       11.8846799910
  H        11.9746974993       10.8906348114        9.2631891216
  C        14.5688320698       10.5844177330        5.5290935347
  H        20.1762474334        9.7609850910        7.7657739378
  H        10.7017135780        5.7191458407       10.0819810398
  H        14.9992176146       10.2074349583        4.6031487894
  H        13.4773741076       10.7082596726        5.4741417792
  H        15.0444074397       11.5275477344        5.6907147779
  H         9.3228523324        9.7662197929       10.4797396576
      57
 i =      716, time =      358.000, E =      -287.9574606039
  C        17.2431318800        9.6520497953        6.0205323478
  C        16.2945942826        9.7008589205        7.0110166554
  C        16.8221719226        9.6367350462        8.3568676477
  C        18.1993704175        9.7123937389        8.6276838234
  C        19.0982515421        9.7216662086        7.5736366971
  C        18.5941076217        9.6796140055        6.2828716347
  C        15.9010718854        9.3479190790        9.4129005999
  C        14.4430839146        9.2797101878        9.1343598772
  C        13.9262099598        9.8671351518        7.8571934186
  C        14.8458525502        9.5551917721        6.6461874214
  C        13.5500686492        8.8837128942       10.1351944746
  C        12.0299496219        8.8580576008        9.9349328785
  C        11.6273796826        9.9259653292        8.8909679545
  C        12.4199642368        9.6500235932        7.6258576730
  C        11.4839528599        7.4868307926        9.6044277583
  C        10.5748336769        7.3502591138        8.4788796396
  C         9.6588842075        8.5118821656        8.1542528037
  C        10.1278856172        9.9417544171        8.6334009817
  N         9.2987709993       10.5323664801        9.8162329754
  C         9.7612695447       11.8455118901       10.4585127308
  O        11.3274290852        9.1537645078       11.1529464903
  O        11.8056109147        6.5466178147       10.3662193765
  C         9.9566297179        6.0363985521        8.4152713132
  O         9.9290248414        5.2546064892        9.4541245582
  O         8.6491984468        8.4757249588        7.4749287099
  O        13.9462259878        8.5696122177       11.3529791160
  O        14.5190274285        8.2728844533        6.1623555700
  O        16.2929401694        8.9869159725       10.6175085904
  O        18.8197001865        9.7052967550        9.8647909510
  N         9.1992612840        5.6774768646        7.3335276864
  C         7.8592456707       10.8229492873        9.3269406627
  H        16.9163331765        9.6371532024        4.9991544874
  H        19.3150965359        9.6613353474        5.4122751323
  H         9.9646834838       10.5471978358        7.7698490536
  H        15.2611940312        7.6927886689        6.2183289827
  H        14.0141373545       10.9717568748        7.9619532297
  H        12.1233432915       10.3344784503        6.7971438020
  H        12.1320865360        8.6148393224        7.2213755531
  H        18.0766520455        9.4274780998       10.5735783138
  H        15.0008037299        8.6657315715       11.2433555791
  H         7.1562864348       10.0696948348        9.7104729984
  H         7.5799505026       11.7695004910        9.7482491669
  H         7.8321432760       10.7748291761        8.2265524756
  H        10.7360518971       11.7778708630       10.8820537581
  H         9.8541192906       12.6043208393        9.7006655330
  H         9.0517874399       12.0999673969       11.2487122905
  H         8.6476322462        4.8036835508        7.4174190780
  H         8.7054303302        6.4859706679        6.8203484905
  H        11.9686574071        8.8842826780       11.8840351292
  H        11.9803568139       10.8863317032        9.2649991359
  C        14.5662787223       10.5827786858        5.5303841187
  H        20.1752230167        9.7606138076        7.7535383269
  H        10.7140519397        5.7264365422       10.0780967653
  H        15.0037674202       10.1994597863        4.6026131239
  H        13.4705661636       10.7038023177        5.4757694302
  H        15.0585180265       11.5524584378        5.6837123936
  H         9.3370775664        9.7694367242       10.4715066871
      57
 i =      717, time =      358.500, E =      -287.9601425379
  C        17.2424199363        9.6516360439        6.0220932617
  C        16.2944852263        9.7013800401        7.0096509268
  C        16.8217469932        9.6400141717        8.3563133035
  C        18.2011074750        9.7097567258        8.6234462582
  C        19.0984649474        9.7179905645        7.5733721667
  C        18.5973802613        9.6806590884        6.2810883841
  C        15.8989259685        9.3492070995        9.4115673867
  C        14.4400204272        9.2789098931        9.1366644622
  C        13.9235887684        9.8695492049        7.8536286400
  C        14.8430756761        9.5572932123        6.6435261860
  C        13.5475241409        8.8879742969       10.1324814572
  C        12.0283939108        8.8585346886        9.9369059812
  C        11.6275418444        9.9213661574        8.8901227801
  C        12.4201358491        9.6470694796        7.6253191114
  C        11.4821773902        7.4847346638        9.6028311979
  C        10.5734235652        7.3547271856        8.4761453841
  C         9.6592643044        8.5092710780        8.1573716385
  C        10.1319787576        9.9443003989        8.6349705254
  N         9.2971919524       10.5339069042        9.8183731185
  C         9.7627113917       11.8452023238       10.4583279102
  O        11.3310445733        9.1557762866       11.1533296923
  O        11.8038561372        6.5447054722       10.3691263812
  C         9.9588543570        6.0366116967        8.4149674736
  O         9.9254082950        5.2561647840        9.4538525697
  O         8.6519501419        8.4780164953        7.4761193589
  O        13.9477960479        8.5711053751       11.3522716365
  O        14.5190122128        8.2714625509        6.1627111847
  O        16.2933335796        8.9875497010       10.6168447828
  O        18.8176812873        9.7052607548        9.8672305954
  N         9.2038659301        5.6769329874        7.3281664631
  C         7.8610665895       10.8184253194        9.3235379842
  H        16.9293897669        9.6289882044        4.9998737647
  H        19.3085522786        9.6624938617        5.4092938384
  H         9.9723427563       10.5594991896        7.7621208720
  H        15.2663458445        7.7061267641        6.2216112011
  H        14.0124442676       10.9619420018        7.9598333542
  H        12.1175521799       10.3181270461        6.7931208972
  H        12.1288759083        8.6167033894        7.2179715768
  H        18.0845083890        9.4304682860       10.5644226391
  H        15.0094779780        8.6767467291       11.2458348235
  H         7.1680011693       10.0568281812        9.7063300198
  H         7.5745329605       11.7755189739        9.7501311184
  H         7.8185332600       10.7887028222        8.2265961929
  H        10.7436443787       11.7780287419       10.8816888405
  H         9.8493612862       12.6003687847        9.7003216020
  H         9.0450343228       12.0941615406       11.2393073176
  H         8.6512216888        4.8014585154        7.4132308291
  H         8.7103209555        6.4817990964        6.8438100628
  H        11.9688980811        8.8809931913       11.8818347811
  H        11.9857372238       10.8827746291        9.2674516876
  C        14.5636734594       10.5811297921        5.5316616861
  H        20.1735554878        9.7601400367        7.7415547254
  H        10.7267296421        5.7318440446       10.0741263977
  H        15.0071651901       10.1913319276        4.6016365856
  H        13.4647209361       10.6996431073        5.4759896013
  H        15.0720545965       11.5774369652        5.6775054149
  H         9.3510987612        9.7717643045       10.4661720094
      57
 i =      718, time =      359.000, E =      -287.9616374976
  C        17.2416527154        9.6512873489        6.0234849785
  C        16.2946065259        9.7017129643        7.0085654218
  C        16.8210486073        9.6433399732        8.3557745152
  C        18.2031325901        9.7070762885        8.6194822846
  C        19.0987684838        9.7143787411        7.5728785346
  C        18.6009996798        9.6816932158        6.2791399475
  C        15.8964865860        9.3502670759        9.4105770367
  C        14.4369753459        9.2781497764        9.1390395144
  C        13.9210045690        9.8720295843        7.8500850840
  C        14.8402417506        9.5596239991        6.6409606587
  C        13.5450767661        8.8922866726       10.1296211520
  C        12.0268491972        8.8591378866        9.9388051920
  C        11.6278188540        9.9167413397        8.8893987886
  C        12.4202456699        9.6438902743        7.6244043856
  C        11.4804072634        7.4827596261        9.6009798850
  C        10.5717010479        7.3593611277        8.4733331960
  C         9.6600234700        8.5066457738        8.1609477716
  C        10.1362424553        9.9467609097        8.6365815790
  N         9.2955526826       10.5356202453        9.8201536912
  C         9.7641953085       11.8446980190       10.4581225395
  O        11.3348190886        9.1578728314       11.1539184279
  O        11.8020626841        6.5427178005       10.3720928856
  C         9.9610860789        6.0366223379        8.4144015974
  O         9.9217161846        5.2578437649        9.4536252286
  O         8.6544820597        8.4802243644        7.4771814698
  O        13.9493970409        8.5725694065       11.3515799507
  O        14.5187638295        8.2700527161        6.1630209750
  O        16.2936872968        8.9882880563       10.6159960035
  O        18.8152784122        9.7051306470        9.8697510107
  N         9.2084005546        5.6765004787        7.3228788869
  C         7.8628698137       10.8137413441        9.3202198576
  H        16.9420673021        9.6206904508        4.9990570750
  H        19.3003724009        9.6636813347        5.4085477580
  H         9.9790093783       10.5731787947        7.7538272555
  H        15.2747435253        7.7170013552        6.2251542733
  H        14.0110669958       10.9525675327        7.9580300848
  H        12.1114918050       10.3017538115        6.7902059928
  H        12.1278912188        8.6212988452        7.2159326808
  H        18.0950538449        9.4347733834       10.5519707919
  H        15.0185161127        8.6876878285       11.2493316230
  H         7.1802019848       10.0438314695        9.7021214834
  H         7.5687171721       11.7819797998        9.7514813244
  H         7.8052610592       10.8029464931        8.2272188589
  H        10.7529133381       11.7767757265       10.8825248985
  H         9.8434729846       12.5975959604        9.6984635985
  H         9.0380082872       12.0885871574       11.2298687016
  H         8.6558024180        4.8008341166        7.4092388156
  H         8.7173259706        6.4755017368        6.8683206655
  H        11.9671938189        8.8782049193       11.8782694892
  H        11.9907306104       10.8797606065        9.2704110583
  C        14.5610998959       10.5796135108        5.5328867567
  H        20.1715253057        9.7595497842        7.7300651778
  H        10.7396191268        5.7352837253       10.0701953048
  H        15.0091771652       10.1833119143        4.6006008015
  H        13.4600985722       10.6958593260        5.4747822714
  H        15.0839866966       11.6005346364        5.6718752870
  H         9.3647153299        9.7727985430       10.4641660018
      57
 i =      719, time =      359.500, E =      -287.9614781918
  C        17.2408892652        9.6510006165        6.0246947144
  C        16.2949308306        9.7018624602        7.0077706911
  C        16.8200852756        9.6466966264        8.3552466875
  C        18.2054064777        9.7043624836        8.6158447326
  C        19.0991684445        9.7108424806        7.5721226561
  C        18.6048751362        9.6827090274        6.2770695494
  C        15.8937690214        9.3510961997        9.4099449590
  C        14.4339742042        9.2774612023        9.1414129208
  C        13.9184727730        9.8744880820        7.8465899680
  C        14.8373712922        9.5621646723        6.6385196629
  C        13.5427420730        8.8966064993       10.1266917545
  C        12.0253244252        8.8598415341        9.9406074755
  C        11.6282263434        9.9121474289        8.8888164157
  C        12.4202914247        9.6404984704        7.6231347742
  C        11.4786602306        7.4809270098        9.5989028822
  C        10.5696972457        7.3640963581        8.4704986015
  C         9.6611540795        8.5040654623        8.1649377402
  C        10.1406295367        9.9491680135        8.6381496866
  N         9.2938897747       10.5375037762        9.8215373079
  C         9.7657529135       11.8439920625       10.4579073640
  O        11.3387165482        9.1600637376       11.1546935495
  O        11.8002217791        6.5406682541       10.3750851018
  C         9.9632784476        6.0364282006        8.4135735688
  O         9.9179954927        5.2596385649        9.4534293055
  O         8.6567848711        8.4823443814        7.4781141908
  O        13.9510291762        8.5740157590       11.3508900654
  O        14.5182868616        8.2686651988        6.1632886667
  O        16.2939917770        8.9891317272       10.6149575166
  O        18.8125589976        9.7049268917        9.8722705853
  N         9.2129150847        5.6761087679        7.3177461575
  C         7.8646200817       10.8089959817        9.3170641834
  H        16.9541252708        9.6123142105        4.9966064871
  H        19.2910099897        9.6648948049        5.4096745438
  H         9.9847876059       10.5874721483        7.7458801871
  H        15.2863691980        7.7253108158        6.2289047402
  H        14.0100269593       10.9445046839        7.9566223782
  H        12.1051171058       10.2857623952        6.7882179714
  H        12.1291345718        8.6281654073        7.2152381805
  H        18.1074186977        9.4400612713       10.5371815804
  H        15.0276036380        8.6984527548       11.2536659579
  H         7.1927107850       10.0307967844        9.6978545248
  H         7.5627408527       11.7878480946        9.7520436285
  H         7.7925964607       10.8173464026        8.2281150874
  H        10.7631665135       11.7742176870       10.8843258039
  H         9.8365624434       12.5960819931        9.6950649049
  H         9.0307663913       12.0833714149       11.2206535186
  H         8.6613701139        4.8018386504        7.4054385557
  H         8.7256394561        6.4682001706        6.8928721345
  H        11.9638672574        8.8758217567       11.8737021998
  H        11.9952324276       10.8770538089        9.2737211133
  C        14.5586267672       10.5783391351        5.5340169019
  H        20.1694450877        9.7588318863        7.7192921041
  H        10.7526157691        5.7367346005       10.0664395614
  H        15.0096209191       10.1756449834        4.5998488520
  H        13.4568628448       10.6925225018        5.4721542324
  H        15.0935079976       11.6202218629        5.6666733246
  H         9.3777371235        9.7724289236       10.4656158777
      57
 i =      720, time =      360.000, E =      -287.9593410373
  C        17.2401787500        9.6507694955        6.0257111552
  C        16.2954321251        9.7018357101        7.0072660596
  C        16.8188608006        9.6501001796        8.3547235254
  C        18.2079073738        9.7015992099        8.6125442547
  C        19.0996740736        9.7073586705        7.5710692192
  C        18.6089416935        9.6837093758        6.2749121090
  C        15.8907634673        9.3517015762        9.4096759916
  C        14.4310133078        9.2768682876        9.1437357507
  C        13.9159835986        9.8768661286        7.8431353817
  C        14.8344574539        9.5649184258        6.6362073992
  C        13.5405110167        8.9009319549       10.1237441645
  C        12.0238141857        8.8606264747        9.9423083369
  C        11.6287834577        9.9075962818        8.8883886707
  C        12.4202785926        9.6368896164        7.6215317684
  C        11.4769367293        7.4792362342        9.5966115534
  C        10.5674273771        7.3689117224        8.4676711686
  C         9.6626481501        8.5015649076        8.1693282631
  C        10.1451356139        9.9515746147        8.6396122981
  N         9.2922250269       10.5395497579        9.8225242231
  C         9.7674342098       11.8430820997       10.4576845870
  O        11.3427289401        9.1623823256       11.1556333018
  O        11.7983065721        6.5385512244       10.3780961381
  C         9.9654084910        6.0360280876        8.4124794075
  O         9.9142567208        5.2615592574        9.4532488231
  O         8.6588788687        8.4843935398        7.4789306915
  O        13.9527076356        8.5754694361       11.3501820153
  O        14.5176138544        8.2672731832        6.1635235050
  O        16.2942412124        8.9900889261       10.6137166170
  O        18.8095853171        9.7046765125        9.8747128740
  N         9.2175183556        5.6756751182        7.3128017736
  C         7.8663028795       10.8042321391        9.3141097787
  H        16.9654881762        9.6038376783        4.9925538093
  H        19.2809522249        9.6661398006        5.4121560837
  H         9.9898374009       10.6017835929        7.7390497738
  H        15.3007944067        7.7314144620        6.2328052815
  H        14.0093292788       10.9384933873        7.9556723833
  H        12.0983120175       10.2704152173        6.7869151835
  H        12.1325481724        8.6367100619        7.2157770938
  H        18.1204966865        9.4459125409       10.5212284909
  H        15.0365236342        8.7090433015       11.2586819899
  H         7.2054585768       10.0176767475        9.6934943199
  H         7.5567595319       11.7922695719        9.7516301522
  H         7.7806674716       10.8318327562        8.2290000164
  H        10.7737393851       11.7704605470       10.8868272921
  H         9.8286850650       12.5957663655        9.6902063844
  H         9.0233214475       12.0785748515       11.2117999904
  H         8.6678836542        4.8043651824        7.4017962756
  H         8.7343705957        6.4611939290        6.9166170447
  H        11.9593361515        8.8736592001       11.8686025570
  H        11.9991894780       10.8743882422        9.2772488940
  C        14.5562852041       10.5773741090        5.5350204507
  H        20.1676130516        9.7579699408        7.7093371695
  H        10.7657544568        5.7362389447       10.0629617460
  H        15.0083721658       10.1684749618        4.5996523272
  H        13.4550539706       10.6896684460        5.4681056787
  H        15.1001113151       11.6355509552        5.6617621120
  H         9.3900876699        9.7708498113       10.4703632714
      57
 i =      721, time =      360.500, E =      -287.9552144835
  C        17.2395720512        9.6505891898        6.0265038003
  C        16.2960817202        9.7016390041        7.0070537263
  C        16.8173882388        9.6535429263        8.3542057888
  C        18.2105956058        9.6987891401        8.6096124201
  C        19.1002931213        9.7039284178        7.5696925470
  C        18.6130995231        9.6846903336        6.2727265227
  C        15.8874791934        9.3520857470        9.4097757153
  C        14.4281094433        9.2763994102        9.1459434750
  C        13.9135448243        9.8791007716        7.8397371474
  C        14.8315135302        9.5678697296        6.6340442495
  C        13.5383891011        8.9052315692       10.1208491157
  C        12.0223241918        8.8614689471        9.9438919339
  C        11.6295059525        9.9031297669        8.8881306742
  C        12.4202188956        9.6330988032        7.6196351387
  C        11.4752488530        7.4776961417        9.5941329117
  C        10.5649233145        7.3737514439        8.4649027561
  C         9.6644802576        8.4991980172        8.1740706032
  C        10.1497273623        9.9540110186        8.6409070329
  N         9.2905938321       10.5417179922        9.8231247780
  C         9.7692757190       11.8419811566       10.4574503391
  O        11.3468134104        9.1648485014       11.1567030453
  O        11.7963025460        6.5363750776       10.3810973873
  C         9.9674379773        6.0354247518        8.4111225075
  O         9.9105359750        5.2636015394        9.4530696918
  O         8.6607742893        8.4863743451        7.4796419831
  O        13.9544356164        8.5769439090       11.3494416100
  O        14.5168061635        8.2658424184        6.1637354696
  O        16.2944286428        8.9911618829       10.6122693202
  O        18.8064593786        9.7044156377        9.8769636127
  N         9.2222980679        5.6751186381        7.3081108983
  C         7.8678956088       10.7995126366        9.3114061399
  H        16.9760387840        9.5953043221        4.9870934219
  H        19.2708514797        9.6674108269        5.4153237059
  H         9.9942668421       10.6154880340        7.7340483221
  H        15.3170964944        7.7358849542        6.2367376276
  H        14.0089750728       10.9351997332        7.9552417382
  H        12.0909999520       10.2560847650        6.7860504375
  H        12.1380031439        8.6461043441        7.2173640900
  H        18.1327228128        9.4517315848       10.5057327421
  H        15.0450102492        8.7193853818       11.2641853450
  H         7.2182851278       10.0045038145        9.6890310661
  H         7.5509341010       11.7945052555        9.7501237724
  H         7.7696752422       10.8462406520        8.2296224852
  H        10.7838938544       11.7656403622       10.8897389892
  H         9.8199549403       12.5964870659        9.6841194110
  H         9.0157690283       12.0742776825       11.2034728737
  H         8.6751825097        4.8081686542        7.3983147731
  H         8.7424855355        6.4559705442        6.9385417409
  H        11.9541354586        8.8714921953       11.8635885855
  H        12.0025306265       10.8715336125        9.2808394812
  C        14.5541119148       10.5767716535        5.5358600076
  H        20.1663241361        9.7569524147        7.7003606425
  H        10.7789899997        5.7338679024       10.0598875902
  H        15.0053566891       10.1619626502        4.6002103279
  H        13.4546493420       10.6873534372        5.4626667390
  H        15.1033939599       11.6457559809        5.6570874621
  H         9.4015775370        9.7685189944       10.4779922589
      57
 i =      722, time =      361.000, E =      -287.9499947696
  C        17.2391181773        9.6504549920        6.0270304287
  C        16.2968469057        9.7012806887        7.0071323666
  C        16.8156916806        9.6569984159        8.3537004504
  C        18.2134150563        9.6959498099        8.6070897269
  C        19.1010322656        9.7005702333        7.5679811780
  C        18.6172226788        9.6856431891        6.2705895072
  C        15.8839448031        9.3522520541        9.4102423985
  C        14.4252935527        9.2760838022        9.1479625288
  C        13.9111771937        9.8811380094        7.8364287307
  C        14.8285684826        9.5709856541        6.6320600338
  C        13.5363905823        8.9094523283       10.1180904074
  C        12.0208684961        8.8623405937        9.9453362068
  C        11.6304037835        9.8988090591        8.8880553091
  C        12.4201301998        9.6291982867        7.6175033987
  C        11.4736165941        7.4763192945        9.5915090460
  C        10.5622334380        7.3785324096        8.4622601502
  C         9.6666058434        8.4970311057        8.1790843106
  C        10.1543485347        9.9564867041        8.6419796249
  N         9.2890418362       10.5439430685        9.8233630109
  C         9.7712951397       11.8407181022       10.4571946594
  O        11.3509001071        9.1674685193       11.1578574152
  O        11.7942057362        6.5341596222       10.3840441821
  C         9.9693208978        6.0346269794        8.4095176268
  O         9.9068868605        5.2657495001        9.4528795461
  O         8.6624769627        8.4882787105        7.4802591021
  O        13.9562064645        8.5784440612       11.3486598869
  O        14.5159445857        8.2643384931        6.1639354026
  O        16.2945477982        8.9923463356       10.6106217967
  O        18.8033168974        9.7041884464        9.8788842356
  N         9.2273165888        5.6743751725        7.3037486618
  C         7.8693721846       10.7949101464        9.3090020631
  H        16.9856433103        9.5868109568        4.9805815466
  H        19.2614764607        9.6686938021        5.4183847758
  H         9.9981477673       10.6279869782        7.7314579938
  H        15.3340211575        7.7394100581        6.2405407818
  H        14.0089471821       10.9350763034        7.9553707303
  H        12.0831491867       10.2431892192        6.7853819428
  H        12.1452719883        8.6552954007        7.2197245252
  H        18.1421843553        9.4567888770       10.4926291664
  H        15.0527709547        8.7293505383       11.2699483145
  H         7.2309657507        9.9913730353        9.6844711453
  H         7.5454121161       11.7939918972        9.7475031059
  H         7.7598592524       10.8603345972        8.2297911533
  H        10.7928967056       11.7599303395       10.8927644486
  H         9.8105496248       12.5979826663        9.6771785801
  H         9.0082818680       12.0705620022       11.1958341855
  H         8.6829847139        4.8128486955        7.3950258837
  H         8.7489554574        6.4539720592        6.9576575889
  H        11.9488830806        8.8690652939       11.8593703780
  H        12.0051909932       10.8683108134        9.2843280060
  C        14.5521437636       10.5765673553        5.5364989934
  H        20.1658332253        9.7557724464        7.6925446021
  H        10.7922097848        5.7297511948       10.0573453149
  H        15.0005839344       10.1562547684        4.6016261502
  H        13.4555388229       10.6856388883        5.4559145173
  H        15.1031028749       11.6503173576        5.6526532391
  H         9.4119426957        9.7660855410       10.4878529998
      57
 i =      723, time =      361.500, E =      -287.9453676128
  C        17.2388613376        9.6503619312        6.0272442172
  C        16.2976886967        9.7007744270        7.0074919285
  C        16.8138125422        9.6604138726        8.3532214636
  C        18.2162864134        9.6931202030        8.6050243021
  C        19.1018947020        9.6973262505        7.5659480065
  C        18.6211579691        9.6865528002        6.2685925739
  C        15.8802200616        9.3522080207        9.4110590964
  C        14.4226146329        9.2759488913        9.1497110954
  C        13.9089187724        9.8829372950        7.8332674688
  C        14.8256728714        9.5742063834        6.6302945772
  C        13.5345408973        8.9135127124       10.1155659438
  C        12.0194719416        8.8632066333        9.9466128892
  C        11.6314754402        9.8947198610        8.8881697262
  C        12.4200348534        9.6253050429        7.6152179626
  C        11.4720702171        7.4751228579        9.5888039112
  C        10.5594308359        7.3831362590        8.4598286601
  C         9.6689534286        8.4951436183        8.1842425986
  C        10.1589102361        9.9589828782        8.6427866524
  N         9.2876256031       10.5461370560        9.8232754379
  C         9.7734799351       11.8393403780       10.4569039843
  O        11.3548886449        9.1702242360       11.1590419774
  O        11.7920292086        6.5319409245       10.3868719100
  C         9.9710008170        6.0336551593        8.4076969722
  O         9.9033867170        5.2679690473        9.4526692930
  O         8.6639868796        8.4900845873        7.4807927382
  O        13.9579993368        8.5799650384       11.3478359077
  O        14.5151192940        8.2627405589        6.1641336687
  O        16.2945943039        8.9936270439       10.6087979824
  O        18.8003159985        9.7040398890        9.8803318079
  N         9.2325816950        5.6734209217        7.2997951429
  C         7.8707017654       10.7905141400        9.3069444083
  H        16.9941372061        9.5785248999        4.9735270989
  H        19.2536544483        9.6699646541        5.4204966020
  H        10.0015130715       10.6387192810        7.7316796524
  H        15.3501409084        7.7426589000        6.2440232580
  H        14.0092000379       10.9382439701        7.9560595359
  H        12.0748100222       10.2321654173        6.7847008303
  H        12.1539994003        8.6630503364        7.2224955533
  H        18.1469365542        9.4603358136       10.4838583796
  H        15.0594851349        8.7387409191       11.2757036868
  H         7.2431951354        9.9784727550        9.6798461139
  H         7.5403298224       11.7904016856        9.7438668278
  H         7.7514976300       10.8737831471        8.2293994189
  H        10.8000702376       11.7535593000       10.8956151108
  H         9.8007411622       12.5999109136        9.6698925220
  H         9.0011235144       12.0675089558       11.1890444173
  H         8.6908813278        4.8178563727        7.3919944217
  H         8.7529619236        6.4562503387        6.9731441758
  H        11.9442181414        8.8661348867       11.8566572029
  H        12.0071227493       10.8646204127        9.2875425676
  C        14.5504190191       10.5767758972        5.5369053906
  H        20.1663171928        9.7544318654        7.6860858731
  H        10.8052013009        5.7241097985       10.0554561664
  H        14.9941871991       10.1514764744        4.6038839802
  H        13.4575123091       10.6845827726        5.4480070177
  H        15.0991802194       11.6490183883        5.6485189466
  H         9.4208541654        9.7642831785       10.4990983789
      57
 i =      724, time =      362.000, E =      -287.9429672880
  C        17.2388302126        9.6503019829        6.0271074985
  C        16.2985878865        9.7001248455        7.0081220946
  C        16.8117535700        9.6638127756        8.3527749424
  C        18.2191944902        9.6902760298        8.6034064051
  C        19.1029054473        9.6941645187        7.5635728347
  C        18.6248534582        9.6874250794        6.2667714533
  C        15.8762857684        9.3519656183        9.4122148480
  C        14.4200577488        9.2760139247        9.1511558878
  C        13.9067567530        9.8845293289        7.8302390638
  C        14.8228113927        9.5775415594        6.6287426912
  C        13.5328206693        8.9174265100       10.1133075448
  C        12.0181278860        8.8640524641        9.9477275841
  C        11.6327380084        9.8908467972        8.8884768349
  C        12.4199534801        9.6214577462        7.6128099557
  C        11.4706027409        7.4740915433        9.5860226646
  C        10.5565285204        7.3875505571        8.4576343627
  C         9.6714962535        8.4935678246        8.1895299536
  C        10.1634286684        9.9615259654        8.6433223104
  N         9.2863669630       10.5482638515        9.8229042635
  C         9.7758490832       11.8378702820       10.4565551057
  O        11.3587751448        9.1731518309       11.1602355337
  O        11.7897393907        6.5297049390       10.3895822649
  C         9.9724652286        6.0325122669        8.4056572779
  O         9.9000287963        5.2702746724        9.4524274591
  O         8.6653428348        8.4918111554        7.4812683302
  O        13.9598327307        8.5815349851       11.3469529017
  O        14.5143933711        8.2610013815        6.1643448374
  O        16.2945676797        8.9950151183       10.6067869320
  O        18.7975175226        9.7039989805        9.8812348166
  N         9.2381874018        5.6722615868        7.2962081008
  C         7.8718895853       10.7862972079        9.3052136359
  H        17.0015791166        9.5704317553        4.9663304124
  H        19.2479361032        9.6712293747        5.4209514365
  H        10.0044577157       10.6475125780        7.7349055579
  H        15.3645245354        7.7462684705        6.2470878167
  H        14.0096641790       10.9445366912        7.9572792990
  H        12.0658808838       10.2230959680        6.7838397851
  H        12.1639820074        8.6683083114        7.2253430448
  H        18.1456673820        9.4619055354       10.4806110998
  H        15.0650185382        8.7475764520       11.2813282666
  H         7.2549635431        9.9656987074        9.6750743739
  H         7.5356533214       11.7835664513        9.7393284877
  H         7.7446441090       10.8865661238        8.2284240182
  H        10.8050634813       11.7466166189       10.8981158965
  H         9.7906030633       12.6019461045        9.6626395558
  H         8.9944230164       12.0651022677       11.1830547664
  H         8.6986020468        4.8226922482        7.3892227855
  H         8.7542135389        6.4632230774        6.9849287867
  H        11.9405661606        8.8624324989       11.8559531561
  H        12.0083621705       10.8603495050        9.2904113807
  C        14.5489232568       10.5773947903        5.5370669799
  H        20.1678609510        9.7529015874        7.6809879959
  H        10.8180400616        5.7170915755       10.0542663554
  H        14.9862419043       10.1475778809        4.6069086656
  H        13.4603276619       10.6842007272        5.4389522316
  H        15.0916693753       11.6419448589        5.6446695247
  H         9.4282151502        9.7637581119       10.5111061038
      57
 i =      725, time =      362.500, E =      -287.9435099013
  C        17.2390486057        9.6502686369        6.0265869033
  C        16.2995082235        9.6993501210        7.0089960668
  C        16.8095625008        9.6671411948        8.3523801773
  C        18.2220603942        9.6874571829        8.6022614472
  C        19.1040721756        9.6911252369        7.5608943865
  C        18.6281897349        9.6882459329        6.2651860422
  C        15.8722113669        9.3515431563        9.4136678203
  C        14.4176638875        9.2762953588        9.1522352097
  C        13.9047289879        9.8859320918        7.8273997578
  C        14.8200328920        9.5809258141        6.6274332324
  C        13.5312495156        8.9211207771       10.1113923502
  C        12.0168610105        8.8648450508        9.9486627578
  C        11.6341786078        9.8872567906        8.8889699627
  C        12.4199053301        9.6177823157        7.6103567882
  C        11.4692396079        7.4732318968        9.5832323508
  C        10.5536044337        7.3916627646        8.4557533539
  C         9.6741494005        8.4923722510        8.1948115399
  C        10.1678200340        9.9640752889        8.6435820080
  N         9.2853148139       10.5502461251        9.8222965308
  C         9.7783542718       11.8363633913       10.4561303173
  O        11.3624791977        9.1762156678       11.1614032905
  O        11.7873544521        6.5274875441       10.3921168322
  C         9.9736691901        6.0312281676        8.4034411796
  O         9.8968800469        5.2726293048        9.4521495342
  O         8.6665528383        8.4934374154        7.4817008514
  O        13.9616839085        8.5831452588       11.3460155506
  O        14.5138329014        8.2591230616        6.1645778419
  O        16.2944691675        8.9964901341       10.6046252174
  O        18.7949908811        9.7040750822        9.8815536639
  N         9.2440694647        5.6709783195        7.2930026152
  C         7.8729174744       10.7823130701        9.3038178514
  H        17.0078608264        9.5627050736        4.9595487402
  H        19.2448610521        9.6724688414        5.4191994275
  H        10.0069856565       10.6541069398        7.7411085320
  H        15.3761208313        7.7506379944        6.2495869834
  H        14.0102390281       10.9533932377        7.9589421446
  H        12.0564929129       10.2161867347        6.7827233458
  H        12.1748138536        8.6699700165        7.2278871799
  H        18.1379315459        9.4613188133       10.4833124357
  H        15.0691229154        8.7556734531       11.2865927779
  H         7.2660100042        9.9532363370        9.6701694584
  H         7.5314057903       11.7736370037        9.7341725837
  H         7.7395034133       10.8983687355        8.2269354916
  H        10.8075515346       11.7393326827       10.9000876897
  H         9.7804486097       12.6037309389        9.6559515118
  H         8.9884850996       12.0633675173       11.1779200500
  H         8.7056984237        4.8267452033        7.3867819325
  H         8.7528359597        6.4744641731        6.9929847699
  H        11.9382689210        8.8578441573       11.8575778388
  H        12.0089433877       10.8555439061        9.2928233739
  C        14.5476657367       10.5783942343        5.5369732617
  H        20.1704283121        9.7511817713        7.6773499676
  H        10.8305043106        5.7090178182       10.0538291025
  H        14.9770466171       10.1445504079        4.6104708663
  H        13.4636436529       10.6845112594        5.4289620151
  H        15.0808940293       11.6295500310        5.6411997591
  H         9.4337737389        9.7650755927       10.5230389896
      57
 i =      726, time =      363.000, E =      -287.9463079365
  C        17.2395329708        9.6502545389        6.0256525845
  C        16.3004348036        9.6984550552        7.0100960523
  C        16.8072452806        9.6704117215        8.3520501977
  C        18.2248650755        9.6846475249        8.6015793524
  C        19.1054264881        9.6881866671        7.5579116366
  C        18.6311429047        9.6890182215        6.2638348195
  C        15.8679894840        9.3509558350        9.4153928787
  C        14.4154207597        9.2768084932        9.1529221634
  C        13.9028317465        9.8872130639        7.8247472622
  C        14.8173289999        9.5843596927        6.6263622698
  C        13.5298133123        8.9246024033       10.1098450584
  C        12.0156701704        8.8655688573        9.9494258037
  C        11.6358067875        9.8839343163        8.8896450725
  C        12.4199011467        9.6143179227        7.6078753468
  C        11.4679759992        7.4725285479        9.5804443088
  C        10.5506782386        7.3954488442        8.4542170614
  C         9.6768782511        8.4915930634        8.2000579694
  C        10.1720921309        9.9666303751        8.6435854864
  N         9.2844900628       10.5520584382        9.8214868815
  C         9.7809801714       11.8348444127       10.4556043315
  O        11.3660128016        9.1794305455       11.1625513334
  O        11.7848483195        6.5252798711       10.3944723956
  C         9.9745987040        6.0298117752        8.4010514797
  O         9.8939381947        5.2750414555        9.4518279118
  O         8.6676512067        8.4949756614        7.4821144025
  O        13.9635663595        8.5848149404       11.3450129388
  O        14.5134729076        8.2570850926        6.1648444264
  O        16.2943009062        8.9980582112       10.6023122574
  O        18.7926851330        9.7042522944        9.8813295999
  N         9.2502424068        5.6696675836        7.2901046713
  C         7.8737948851       10.7785177010        9.3027200779
  H        17.0130209540        9.5553599035        4.9535535620
  H        19.2446438227        9.6736938108        5.4149673175
  H        10.0091354413       10.6585355257        7.7501698842
  H        15.3844211419        7.7560634371        6.2514601660
  H        14.0108186843       10.9641810779        7.9609568447
  H        12.0466399627       10.2113671168        6.7813399945
  H        12.1863406090        8.6672721273        7.2298756789
  H        18.1242817883        9.4588133858       10.4913259912
  H        15.0716752941        8.7630221141       11.2914050446
  H         7.2763231399        9.9410213949        9.6650392806
  H         7.5274665660       11.7608023556        9.7286608622
  H         7.7361353400       10.9091247950        8.2250445051
  H        10.8074628948       11.7317840842       10.9014588976
  H         9.7704007158       12.6049891885        9.6501754729
  H         8.9834921715       12.0622702658       11.1735533365
  H         8.7119143392        4.8295676361        7.3846851638
  H         8.7493784660        6.4890767110        6.9977641798
  H        11.9373800051        8.8522918116       11.8615651414
  H        12.0089531157       10.8502305932        9.2947531390
  C        14.5466129239       10.5797387145        5.5366224912
  H        20.1739275106        9.7492381195        7.6751450580
  H        10.8426207081        5.7000881131       10.0541509195
  H        14.9667853422       10.1422627806        4.6143229220
  H        13.4671573679       10.6855149125        5.4180737834
  H        15.0671686720       11.6124077962        5.6381517542
  H         9.4374493448        9.7686538747       10.5343867468
      57
 i =      727, time =      363.500, E =      -287.9498015785
  C        17.2402997866        9.6502530611        6.0242718808
  C        16.3013625371        9.6974366511        7.0114106604
  C        16.8047901469        9.6736565124        8.3517990163
  C        18.2276094003        9.6818132782        8.6013481282
  C        19.1070139060        9.6853099765        7.5546079177
  C        18.6337278938        9.6897487766        6.2626808783
  C        15.8635848515        9.3502146974        9.4173734539
  C        14.4133003980        9.2775725282        9.1531955835
  C        13.9010514316        9.8884576123        7.8222655050
  C        14.8146743145        9.5878666022        6.6255199980
  C        13.5284912794        8.9279003556       10.1086769853
  C        12.0145483244        8.8662128021        9.9500298696
  C        11.6376424917        9.8808404846        8.8905014601
  C        12.4199428297        9.6110630434        7.6053493763
  C        11.4667992892        7.4719621803        9.5776512652
  C        10.5477490470        7.3989066982        8.4530484159
  C         9.6796676565        8.4912654247        8.2052760394
  C        10.1762811493        9.9691967130        8.6433626480
  N         9.2839075878       10.5536954151        9.8204958796
  C         9.7837172971       11.8333250354       10.4549471642
  O        11.3694250545        9.1828266667       11.1637110343
  O        11.7821781121        6.5230591431       10.3966601304
  C         9.9752460782        6.0282620892        8.3984744510
  O         9.8911813868        5.2775362220        9.4514539234
  O         8.6686767808        8.4964462476        7.4825348789
  O        13.9655058292        8.5865732491       11.3439286251
  O        14.5133311287        8.2548633799        6.1651569189
  O        16.2940644983        8.9997357310       10.5998333973
  O        18.7904850106        9.7044980512        9.8806458121
  N         9.2567394952        5.6684340661        7.2874163715
  C         7.8745394573       10.7748307171        9.3018711032
  H        17.0171126812        9.5483679627        4.9486188196
  H        19.2472924464        9.6749281530        5.4082401239
  H        10.0109294317       10.6609534756        7.7619101346
  H        15.3892012412        7.7627173459        6.2526790252
  H        14.0112943796       10.9762465660        7.9632304644
  H        12.0362872804       10.2084664717        6.7797442567
  H        12.1985729131        8.6597338115        7.2311795514
  H        18.1059295032        9.4548919886       10.5033341571
  H        15.0725648460        8.7696499651       11.2957258090
  H         7.2859651777        9.9289180445        9.6595452036
  H         7.5236391598       11.7453014416        9.7230799864
  H         7.7345919321       10.9188207199        8.2228851004
  H        10.8048471208       11.7239771410       10.9022183352
  H         9.7605268839       12.6055036780        9.6455725287
  H         8.9796052815       12.0617675531       11.1698375288
  H         8.7171037019        4.8308472499        7.3829253062
  H         8.7446007017        6.5059213618        6.9998398576
  H        11.9377447375        8.8457740110       11.8677186516
  H        12.0084977203       10.8444596925        9.2962105747
  C        14.5457106401       10.5813825556        5.5360112691
  H        20.1782270344        9.7470172199        7.6743272568
  H        10.8544841870        5.6904491242       10.0552274389
  H        14.9555973788       10.1405394902        4.6181803711
  H        13.4705930117       10.6872158857        5.4062497932
  H        15.0508471090       11.5912379808        5.6355819759
  H         9.4391898632        9.7748135758       10.5448107169
      57
 i =      728, time =      364.000, E =      -287.9522374545
  C        17.2413455237        9.6502584913        6.0224479360
  C        16.3022695708        9.6963127178        7.0128980020
  C        16.8022371810        9.6768347434        8.3516491278
  C        18.2302355961        9.6789836266        8.6015619649
  C        19.1088485633        9.6825211480        7.5510439952
  C        18.6359220734        9.6904274289        6.2616856116
  C        15.8590590500        9.3493474104        9.4195458215
  C        14.4113195941        9.2785901907        9.1530302171
  C        13.8994152222        9.8897279110        7.8199955977
  C        14.8121023500        9.5913932892        6.6249157668
  C        13.5272945534        8.9309708168       10.1079210056
  C        12.0135149172        8.8667511507        9.9504761707
  C        11.6396649393        9.8780026929        8.8915181515
  C        12.4200217468        9.6080619727        7.6027997962
  C        11.4657227731        7.4715262915        9.5749074033
  C        10.5448788840        7.4019559904        8.4522986640
  C         9.6824433834        8.4914350177        8.2103587937
  C        10.1803321664        9.9717117436        8.6429594848
  N         9.2835938534       10.5551240397        9.8193574329
  C         9.7864853967       11.8318467602       10.4541420465
  O        11.3727027945        9.1863550404       11.1649040208
  O        11.7793590121        6.5208518098       10.3986420034
  C         9.9755887647        6.0266127197        8.3957529100
  O         9.8886487617        5.2800841741        9.4510275938
  O         8.6696435034        8.4978356235        7.4829782499
  O        13.9674851204        8.5884123672       11.3427710049
  O        14.5134129922        8.2524921869        6.1655195808
  O        16.2937674752        9.0015018959       10.5972304264
  O        18.7882987490        9.7047659378        9.8796209713
  N         9.2634379625        5.6674057936        7.2849004187
  C         7.8751559251       10.7712402449        9.3012359872
  H        17.0200801515        9.5418565353        4.9450535169
  H        19.2525530728        9.6761732387        5.3994396722
  H        10.0123190552       10.6615668781        7.7757576010
  H        15.3903727269        7.7704731375        6.2532099426
  H        14.0115464911       10.9886420636        7.9656121011
  H        12.0256628949       10.2073117751        6.7780914408
  H        12.2113495884        8.6474248412        7.2317789514
  H        18.0848457716        9.4502749834       10.5173899301
  H        15.0716618573        8.7754308459       11.2994431224
  H         7.2947935661        9.9170645528        9.6536566847
  H         7.5197554137       11.7278511599        9.7179030484
  H         7.7349700039       10.9272162109        8.2206582870
  H        10.7999373940       11.7160691376       10.9023910828
  H         9.7511210754       12.6051058323        9.6424463709
  H         8.9770714007       12.0618270330       11.1667441724
  H         8.7211111547        4.8304125570        7.3815185456
  H         8.7394568678        6.5233829357        6.9997396871
  H        11.9390281131        8.8385406609       11.8754785349
  H        12.0077137721       10.8384638799        9.2971958481
  C        14.5449059431       10.5832164262        5.5351483991
  H        20.1830521024        9.7445090257        7.6748619788
  H        10.8659213618        5.6804701117       10.0570186355
  H        14.9438869252       10.1392200468        4.6216253278
  H        13.4736187167       10.6895756196        5.3937138989
  H        15.0328178762       11.5675824132        5.6336451782
  H         9.4389130144        9.7836168239       10.5538431866
      57
 i =      729, time =      364.500, E =      -287.9524716776
  C        17.2426554876        9.6502659818        6.0202038274
  C        16.3031389063        9.6951024815        7.0145100142
  C        16.7996264564        9.6799079726        8.3516220373
  C        18.2326930882        9.6761868401        8.6022009521
  C        19.1109389027        9.6798431920        7.5472919024
  C        18.6377320062        9.6910452551        6.2607829543
  C        15.8544756378        9.3483854096        9.4218388027
  C        14.4094874110        9.2798568094        9.1524168507
  C        13.8979455809        9.8910842715        7.8179723227
  C        14.8096431012        9.5948877531        6.6245512360
  C        13.5262326609        8.9337786305       10.1075925157
  C        12.0125875801        8.8671611972        9.9507722377
  C        11.6418479484        9.8754375241        8.8926683550
  C        12.4201200787        9.6053212915        7.6002304556
  C        11.4647558510        7.4712105539        9.5722638579
  C        10.5421243446        7.4045297477        8.4520070867
  C         9.6851359979        8.4921341775        8.2152080954
  C        10.1841982388        9.9741042803        8.6424387034
  N         9.2835648402       10.5563268669        9.8181009929
  C         9.7891959942       11.8304447468       10.4531754570
  O        11.3758475487        9.1899620813       11.1661620591
  O        11.7764083205        6.5186832537       10.4003865305
  C         9.9756148102        6.0248999601        8.3929342286
  O         9.8863710946        5.2826560102        9.4505502607
  O         8.6705651961        8.4991322062        7.4834591950
  O        13.9694864581        8.5903225952       11.3415510452
  O        14.5137012222        8.2500183253        6.1659339551
  O        16.2934199478        9.0033336600       10.5945496871
  O        18.7860338763        9.7050099066        9.8783801849
  N         9.2702072904        5.6666827482        7.2825193602
  C         7.8756574274       10.7677179962        9.3007702114
  H        17.0218858035        9.5359330433        4.9430340946
  H        19.2599302188        9.6774337060        5.3892815427
  H        10.0132369873       10.6607469537        7.7909474669
  H        15.3882074698        7.7790293427        6.2530635792
  H        14.0114695488       11.0004556746        7.9679498622
  H        12.0150263177       10.2076228275        6.7765834520
  H        12.2245820663        8.6309564181        7.2318131967
  H        18.0630229607        9.4456783017       10.5315129513
  H        15.0688945028        8.7802625685       11.3024891078
  H         7.3027039900        9.9055918563        9.6473424293
  H         7.5155923930       11.7093388100        9.7136416398
  H         7.7373119641       10.9341104772        8.2185677392
  H        10.7931583093       11.7081948530       10.9020730009
  H         9.7424626041       12.6037232462        9.6409840891
  H         8.9760809830       12.0623999155       11.1642390117
  H         8.7239453068        4.8283406245        7.3804483882
  H         8.7348688894        6.5399416971        6.9979907642
  H        11.9407612725        8.8309389868       11.8840903192
  H        12.0067646409       10.8325273987        9.2977446655
  C        14.5441212888       10.5850924869        5.5340462683
  H        20.1880873032        9.7417076731        7.6766660745
  H        10.8767715980        5.6705346407       10.0594518521
  H        14.9320763838       10.1381220449        4.6242330905
  H        13.4759557555       10.6925294753        5.3807109154
  H        15.0142168586       11.5434663904        5.6325229251
  H         9.4366099628        9.7949244954       10.5611704827
      57
 i =      730, time =      365.000, E =      -287.9502214206
  C        17.2442228477        9.6502719477        6.0175518081
  C        16.3039692349        9.6938104735        7.0162151011
  C        16.7969642500        9.6828781814        8.3517375223
  C        18.2349691177        9.6734154810        8.6032424206
  C        19.1133127751        9.6772632763        7.5433846030
  C        18.6392067512        9.6916021235        6.2598794113
  C        15.8498411885        9.3473502410        9.4242058416
  C        14.4077834209        9.2813778333        9.1513521664
  C        13.8966422457        9.8925960731        7.8161994789
  C        14.8072931097        9.5983437962        6.6244180115
  C        13.5253017068        8.9363309691       10.1076872309
  C        12.0117710926        8.8674285355        9.9509344613
  C        11.6441892870        9.8731220550        8.8939356982
  C        12.4202161564        9.6027817982        7.5976009772
  C        11.4638929310        7.4709981378        9.5697356461
  C        10.5395012375        7.4066055860        8.4521984673
  C         9.6877155058        8.4933926012        8.2197956457
  C        10.1878879201        9.9763259911        8.6418697826
  N         9.2838269746       10.5573153577        9.8167339262
  C         9.7917905380       11.8291293451       10.4520246580
  O        11.3789081058        9.1936385589       11.1675359876
  O        11.7733069607        6.5165498409       10.4018892510
  C         9.9753219501        6.0231397966        8.3900336390
  O         9.8843439430        5.2852549644        9.4500181809
  O         8.6714661426        8.5003421989        7.4839968649
  O        13.9715160979        8.5923164366       11.3402667721
  O        14.5141609080        8.2474681028        6.1664041260
  O        16.2930292158        9.0052293670       10.5918067755
  O        18.7835871596        9.7051934744        9.8770193602
  N         9.2770021646        5.6663191069        7.2802112210
  C         7.8760703176       10.7641805404        9.3004193918
  H        17.0225243243        9.5306111647        4.9425775666
  H        19.2688744553        9.6787305813        5.3785253569
  H        10.0136069474       10.6589927484        7.8067563090
  H        15.3832866754        7.7880344662        6.2522882085
  H        14.0109771516       11.0110294077        7.9701313711
  H        12.0045204382       10.2090580809        6.7754219519
  H        12.2383917351        8.6111607298        7.2315419455
  H        18.0418971149        9.4416438657       10.5441664230
  H        15.0642189468        8.7841259352       11.3048734512
  H         7.3097229279        9.8944792439        9.6404939711
  H         7.5108358491       11.6905189935        9.7107652372
  H         7.7416447246       10.9394288045        8.2167732542
  H        10.7850011727       11.7003655712       10.9014161070
  H         9.7347022778       12.6013629127        9.6412381540
  H         8.9767500516       12.0634360650       11.1622651680
  H         8.7258067063        4.8249151666        7.3796538536
  H         8.7315706979        6.5545329192        6.9950338443
  H        11.9424521924        8.8232680121       11.8928338507
  H        12.0058164698       10.8268911552        9.2979256148
  C        14.5432486437       10.5868519461        5.5327019936
  H        20.1930745210        9.7385769635        7.6796449248
  H        10.8870246047        5.6609049897       10.0624637770
  H        14.9204334786       10.1370549947        4.6256443020
  H        13.4774271545       10.6960307018        5.3673370526
  H        14.9961448544       11.5210132469        5.6324116545
  H         9.4323017076        9.8085625604       10.5667241194
      57
 i =      731, time =      365.500, E =      -287.9461896685
  C        17.2460176820        9.6502740288        6.0145477961
  C        16.3047530033        9.6924564679        7.0179595286
  C        16.7942882600        9.6857114823        8.3520133561
  C        18.2370276773        9.6706960367        8.6046453476
  C        19.1159634194        9.6747994622        7.5394072353
  C        18.6403853223        9.6920913882        6.2588877116
  C        15.8452189542        9.3462764913        9.4265708944
  C        14.4062038272        9.2831378119        9.1498528881
  C        13.8955182038        9.8943044527        7.8146997943
  C        14.8050769234        9.6017139084        6.6245073366
  C        13.5245109296        8.9386068005       10.1081910533
  C        12.0110801525        8.8675367436        9.9509796422
  C        11.6466572508        9.8710597221        8.8952866983
  C        12.4202864165        9.6003964870        7.5948975263
  C        11.4631376811        7.4708744161        9.5673665124
  C        10.5370519766        7.4081424921        8.4528891506
  C         9.6901260834        8.4952193038        8.2240445316
  C        10.1913690615        9.9782942222        8.6413374288
  N         9.2843779716       10.5580991478        9.8152720028
  C         9.7941774981       11.8279208300       10.4506826447
  O        11.3818967387        9.1973326562       11.1690582407
  O        11.7700735330        6.5144728827       10.4031290300
  C         9.9747185255        6.0213695729        8.3871052924
  O         9.8825840917        5.2878534247        9.4494337810
  O         8.6723575529        8.5014575490        7.4846028320
  O        13.9735540467        8.5943808424       11.3389332245
  O        14.5147340346        8.2449070612        6.1669265382
  O        16.2926077997        9.0071636630       10.5890518363
  O        18.7809071397        9.7052871827        9.8756294094
  N         9.2836993557        5.6663412903        7.2779492584
  C         7.8764195043       10.7605836570        9.3001349149
  H        17.0219760130        9.5259568124        4.9435926239
  H        19.2786819878        9.6800675295        5.3681089135
  H        10.0133251470       10.6569198922        7.8221740105
  H        15.3765273180        7.7968969966        6.2509694053
  H        14.0100075998       11.0197073720        7.9720329615
  H        11.9944229842       10.2112378358        6.7748199543
  H        12.2527427921        8.5893552327        7.2312897584
  H        18.0227862236        9.4386185456       10.5540182149
  H        15.0576915223        8.7869655931       11.3066039985
  H         7.3158075368        9.8838340448        9.6330879019
  H         7.5052087677       11.6723980337        9.7097710677
  H         7.7479211235       10.9430573662        8.2154270611
  H        10.7761563989       11.6926645365       10.9006241913
  H         9.7280716258       12.5981455989        9.6431606674
  H         8.9791355165       12.0648732570       11.1608133564
  H         8.7269850139        4.8206257343        7.3790605727
  H         8.7301822463        6.5661837174        6.9912475100
  H        11.9436153223        8.8159212522       11.9009114376
  H        12.0050512106       10.8218786457        9.2978177543
  C        14.5421781459       10.5882921426        5.5311222091
  H        20.1977139910        9.7351216053        7.6836542589
  H        10.8965510484        5.6519596561       10.0659455291
  H        14.9093458544       10.1358720917        4.6255381457
  H        13.4779092197       10.6999813116        5.3538589548
  H        14.9800244467       11.5028568417        5.6335381339
  H         9.4260941409        9.8240501649       10.5705058156
      57
 i =      732, time =      366.000, E =      -287.9418335400
  C        17.2480355503        9.6502712657        6.0112099695
  C        16.3055001605        9.6910369898        7.0197186599
  C        16.7915893894        9.6884243955        8.3524690331
  C        18.2388741592        9.6680079088        8.6063834017
  C        19.1189197043        9.6724257548        7.5353803805
  C        18.6413321927        9.6925158063        6.2577080712
  C        15.8405926331        9.3451805020        9.4288998489
  C        14.4047126153        9.2851470175        9.1479209960
  C        13.8945626025        9.8962665656        7.8134646241
  C        14.8029795488        9.6050100200        6.6248084358
  C        13.5238564381        8.9406297003       10.1090859015
  C        12.0105164364        8.8674742731        9.9509285105
  C        11.6492611653        9.8692161274        8.8967095155
  C        12.4203117977        9.5980673093        7.5920614812
  C        11.4624781671        7.4708219781        9.5651560449
  C        10.5347698123        7.4091383818        8.4540970690
  C         9.6923603982        8.4976432325        8.2279603133
  C        10.1946747937        9.9799594565        8.6409204225
  N         9.2852168575       10.5587129481        9.8136981055
  C         9.7963112334       11.8268111018       10.4491239206
  O        11.3848746796        9.2010598280       11.1707800032
  O        11.7666722617        6.5124366501       10.4041100726
  C         9.9738117474        6.0195962885        8.3841569345
  O         9.8810725177        5.2904688563        9.4487894028
  O         8.6732642663        8.5024910061        7.4852973596
  O        13.9756124801        8.5965372255       11.3375446255
  O        14.5153562372        8.2423629693        6.1675045545
  O        16.2921609744        9.0091439575       10.5862878836
  O        18.7779195705        9.7052720476        9.8742568280
  N         9.2902988100        5.6667453965        7.2756735518
  C         7.8767376604       10.7568256752        9.2998680667
  H        17.0202164315        9.5219360282        4.9458825440
  H        19.2888259864        9.6814677127        5.3587428615
  H        10.0122760496       10.6551622199        7.8364220927
  H        15.3689845873        7.8050765836        6.2491979929
  H        14.0085066340       11.0261498837        7.9735852941
  H        11.9848295662       10.2138159480        6.7749501809
  H        12.2678210254        8.5666044265        7.2313855573
  H        18.0062996373        9.4368520123       10.5602888027
  H        15.0493394459        8.7888002607       11.3077471856
  H         7.3210417644        9.8735639994        9.6249839295
  H         7.4983587785       11.6555965260        9.7110721006
  H         7.7561600658       10.9449914872        8.2146169770
  H        10.7672276780       11.6850212724       10.8999161163
  H         9.7226601568       12.5942286474        9.6466241251
  H         8.9832626177       12.0666727558       11.1598715439
  H         8.7278681242        4.8159973884        7.3785647372
  H         8.7311261454        6.5744054127        6.9868574456
  H        11.9438634931        8.8091289471       11.9077699162
  H        12.0046308816       10.8177126423        9.2975042983
  C        14.5407862364       10.5892429693        5.5292814488
  H        20.2018286107        9.7312942281        7.6885998632
  H        10.9054023028        5.6439114942       10.0698397310
  H        14.8989700901       10.1344574123        4.6236929876
  H        13.4773678285       10.7043415562        5.3403183590
  H        14.9669080016       11.4911800145        5.6361336338
  H         9.4180357047        9.8410238185       10.5727408751
      57
 i =      733, time =      366.500, E =      -287.9389611905
  C        17.2502411592        9.6502639466        6.0076130924
  C        16.3062122494        9.6895689154        7.0214418085
  C        16.7888983868        9.6909916460        8.3531167916
  C        18.2404872395        9.6653715646        8.6084005748
  C        19.1221601576        9.6701522201        7.5313867376
  C        18.6420940165        9.6928714487        6.2562665868
  C        15.8360152575        9.3440946399        9.4311248781
  C        14.4032938865        9.2873856293        9.1455902936
  C        13.8937775884        9.8985003163        7.8125032977
  C        14.8010190782        9.6081939100        6.6253070240
  C        13.5233471769        8.9423930236       10.1103353781
  C        12.0100914079        8.8672306740        9.9508033754
  C        11.6519728903        9.8675885813        8.8981714760
  C        12.4202780202        9.5957319673        7.5890817997
  C        11.4619119648        7.4708250389        9.5631365499
  C        10.5326781503        7.4095791916        8.4558207881
  C         9.6943817040        8.5006554529        8.2314927567
  C        10.1977888327        9.9812466459        8.6407015714
  N         9.2863274969       10.5591894062        9.8120091748
  C         9.7981192977       11.8258028616       10.4473489227
  O        11.3878524767        9.2047844396       11.1727197321
  O        11.7631174120        6.5104551432       10.4048208284
  C         9.9726261667        6.0178536800        8.3812447556
  O         9.8798121501        5.2930798797        9.4480856777
  O         8.6741959000        8.5034400282        7.4860900930
  O        13.9776686678        8.5987735096       11.3361173567
  O        14.5159444824        8.2399049964        6.1681324681
  O        16.2916996828        9.0111485398       10.5835588868
  O        18.7746096826        9.7051350271        9.8729519313
  N         9.2967079950        5.6675051528        7.2733629984
  C         7.8770501013       10.7528725190        9.2995836396
  H        17.0172306367        9.5185681905        4.9491301457
  H        19.2986882011        9.6829297706        5.3511819064
  H        10.0103561823       10.6543690705        7.8485363531
  H        15.3619698497        7.8118504726        6.2471001616
  H        14.0064567237       11.0300536436        7.9747130898
  H        11.9759711859       10.2164322150        6.7759496527
  H        12.2835529652        8.5442885799        7.2321285511
  H        17.9930325478        9.4365226941       10.5623778554
  H        15.0393825885        8.7896308092       11.3083661150
  H         7.3254332522        9.8637180951        9.6161663392
  H         7.4900805842       11.6408314570        9.7149866149
  H         7.7662486489       10.9452166852        8.2144053062
  H        10.7589617986       11.6774663792       10.8995277019
  H         9.7186302205       12.5899029958        9.6513680888
  H         8.9890506093       12.0687759669       11.1594755668
  H         8.7288531996        4.8116542180        7.3780600435
  H         8.7346901583        6.5787720407        6.9820617812
  H        11.9428956688        8.8031720622       11.9128822277
  H        12.0047127622       10.8146549972        9.2970647655
  C        14.5389905895       10.5895597508        5.5271748781
  H        20.2052275149        9.7271069469        7.6943159722
  H        10.9135038355        5.6370955603       10.0740348343
  H        14.8895827756       10.1327778328        4.6200061118
  H        13.4758326198       10.7090074314        5.3269657772
  H        14.9577680245       11.4878229640        5.6403465333
  H         9.4083099306        9.8587572934       10.5737503821
      57
 i =      734, time =      367.000, E =      -287.9388760457
  C        17.2525961353        9.6502534855        6.0038405477
  C        16.3068941693        9.6880686893        7.0230808232
  C        16.7862443727        9.6933913719        8.3539637152
  C        18.2418517971        9.6628058510        8.6106318798
  C        19.1256518163        9.6679861209        7.5275067890
  C        18.6427160096        9.6931556964        6.2545063469
  C        15.8315368569        9.3430496219        9.4331846356
  C        14.4019276464        9.2898300834        9.1429042971
  C        13.8931598018        9.9010087581        7.8118178794
  C        14.7992117152        9.6112301615        6.6259859740
  C        13.5229913320        8.9438963786       10.1118921339
  C        12.0098145129        8.8667995145        9.9506284506
  C        11.6547654492        9.8661746067        8.8996410650
  C        12.4201786384        9.5933340069        7.5859576178
  C        11.4614338186        7.4708675867        9.5613351095
  C        10.5307913805        7.4094664994        8.4580467833
  C         9.6961627924        8.5042334822        8.2346044206
  C        10.2006986720        9.9820963816        8.6407489972
  N         9.2876863438       10.5595699865        9.8101951835
  C         9.7995475796       11.8248899741       10.4453664589
  O        11.3908344332        9.2084779002       11.1748835201
  O        11.7594291763        6.5085392504       10.4052546810
  C         9.9711957356        6.0161739715        8.3784273640
  O         9.8787988092        5.2956669225        9.4473225165
  O         8.6751604369        8.5043048087        7.4869890356
  O        13.9796954745        8.6010752599       11.3346693212
  O        14.5164164932        8.2375975833        6.1688044847
  O        16.2912333248        9.0131572803       10.5809050142
  O        18.7709792685        9.7048694415        9.8717500130
  N         9.3028494277        5.6685770880        7.2709994228
  C         7.8773762304       10.7487114048        9.2992597131
  H        17.0130141213        9.5158512375        4.9529303721
  H        19.3077477807        9.6844479607        5.3460056447
  H        10.0074996648       10.6550757925        7.8577270260
  H        15.3567762110        7.8165472180        6.2448015961
  H        14.0038645759       11.0313075944        7.9753693729
  H        11.9680412880       10.2187655514        6.7778903644
  H        12.2998183266        8.5236506100        7.2337504291
  H        17.9833118152        9.4377043047       10.5599989520
  H        15.0281606437        8.7894939920       11.3085436474
  H         7.3290100350        9.8543156311        9.6066368346
  H         7.4802839651       11.6285220172        9.7216574175
  H         7.7780280185       10.9437779399        8.2148010970
  H        10.7520365912       11.6700202259       10.8996660499
  H         9.7161020540       12.5855345122        9.6570320790
  H         8.9963417591       12.0711263763       11.1596814566
  H         8.7303159185        4.8081802826        7.3774361968
  H         8.7409994086        6.5790981525        6.9769784235
  H        11.9405395186        8.7982430591       11.9159151049
  H        12.0054238329       10.8128975049        9.2965637875
  C        14.5367558104       10.5891900532        5.5248001045
  H        20.2077945391        9.7225804138        7.7006285708
  H        10.9208122004        5.6318172876       10.0784227798
  H        14.8813960553       10.1308716684        4.6145134089
  H        13.4733981050       10.7138739574        5.3140466490
  H        14.9530019855       11.4934611103        5.6461828803
  H         9.3971436752        9.8764266254       10.5740027333
      57
 i =      735, time =      367.500, E =      -287.9417399063
  C        17.2550949705        9.6502418633        5.9999248126
  C        16.3075630491        9.6865305140        7.0246143936
  C        16.7836170755        9.6956381385        8.3550249114
  C        18.2429756647        9.6602917365        8.6130380753
  C        19.1294022938        9.6659019670        7.5237616540
  C        18.6432474809        9.6933706030        6.2523629859
  C        15.8271402655        9.3420592125        9.4350539481
  C        14.4005719878        9.2924903562        9.1398735959
  C        13.8926932038        9.9038180835        7.8113957254
  C        14.7975474622        9.6141287415        6.6268369903
  C        13.5227920189        8.9451645076       10.1137240541
  C        12.0096904319        8.8661709711        9.9504261897
  C        11.6576546417        9.8649551722        8.9011102856
  C        12.4200135436        9.5907925401        7.5826542049
  C        11.4610299205        7.4709350995        9.5597488338
  C        10.5290897300        7.4088113381        8.4607856468
  C         9.6977093991        8.5083972346        8.2373116501
  C        10.2034331483        9.9824818494        8.6411095166
  N         9.2892853319       10.5599058679        9.8082146288
  C         9.8005834270       11.8240454151       10.4431653706
  O        11.3938603343        9.2121715569       11.1772967539
  O        11.7555738869        6.5066694104       10.4054140540
  C         9.9695402640        6.0145637842        8.3757250908
  O         9.8780091056        5.2982497443        9.4464877335
  O         8.6761783591        8.5050999575        7.4880140096
  O        13.9816888924        8.6034592913       11.3331989854
  O        14.5167107009        8.2354612764        6.1695261244
  O        16.2907624821        9.0151809319       10.5783238716
  O        18.7669898424        9.7044693463        9.8706574998
  N         9.3087489614        5.6699241404        7.2685334696
  C         7.8777307960       10.7442948622        9.2988855914
  H        17.0075055974        9.5137317565        4.9568836378
  H        19.3157282510        9.6860346350        5.3435373640
  H        10.0036574048       10.6576296255        7.8635981077
  H        15.3543924422        7.8187092249        6.2423713150
  H        14.0007181924       11.0299899393        7.9755424289
  H        11.9610802737       10.2205807013        6.7808064246
  H        12.3166889417        8.5054437333        7.2364309502
  H        17.9771287087        9.4404121184       10.5530782304
  H        15.0159814271        8.7884555089       11.3083740630
  H         7.3318623650        9.8452155001        9.5962747272
  H         7.4688772835       11.6185740072        9.7311354256
  H         7.7914787708       10.9407449380        8.2157702408
  H        10.7468977204       11.6625981633       10.9004813831
  H         9.7151277801       12.5814825853        9.6632637337
  H         9.0050248069       12.0737068222       11.1605695985
  H         8.7325950328        4.8060196043        7.3765757761
  H         8.7501364853        6.5753916720        6.9715704130
  H        11.9367137933        8.7943696399       11.9167733329
  H        12.0068662760       10.8125252352        9.2960340093
  C        14.5340662588       10.5881814323        5.5221252787
  H        20.2095245911        9.7176761768        7.7074571757
  H        10.9274135217        5.6282806498       10.0829683438
  H        14.8744474690       10.1288167523        4.6072937607
  H        13.4701683516       10.7189100715        5.3016156033
  H        14.9523127469       11.5075364872        5.6535559456
  H         9.3846252425        9.8934121247       10.5740726580
      57
 i =      736, time =      368.000, E =      -287.9465896288
  C        17.2576516104        9.6502316804        5.9960232993
  C        16.3082159787        9.6849975835        7.0259751454
  C        16.7810903068        9.6976746052        8.3562778219
  C        18.2438314546        9.6578910173        8.6154977811
  C        19.1332900206        9.6639409298        7.5202891958
  C        18.6437139699        9.6935112932        6.2498585452
  C        15.8229480494        9.3411673236        9.4366532788
  C        14.3992280308        9.2952903972        9.1366092573
  C        13.8923744547        9.9068523537        7.8112346906
  C        14.7960711798        9.6168070381        6.6278243760
  C        13.5227594575        8.9461824964       10.1157362158
  C        12.0097278778        8.8653571524        9.9502254233
  C        11.6605663926        9.8639566670        8.9025267527
  C        12.4197951109        9.5881201812        7.5792543828
  C        11.4606982304        7.4710124178        9.5584238448
  C        10.5276033617        7.4076531531        8.4639549030
  C         9.6989828861        8.5130262122        8.2395492913
  C        10.2059286404        9.9823872053        8.6417923274
  N         9.2910635058       10.5602364274        9.8060883037
  C         9.8012027864       11.8232630726       10.4408138799
  O        11.3968648603        9.2157841945       11.1798958595
  O        11.7516421540        6.5048839599       10.4052968911
  C         9.9677371272        6.0130806205        8.3732476854
  O         9.8774426140        5.3007659975        9.4455946595
  O         8.6772359153        8.5058158321        7.4891515457
  O        13.9835732826        8.6058639386       11.3317535565
  O        14.5167821953        8.2335697455        6.1702826371
  O        16.2903006200        9.0171669129       10.5758920077
  O        18.7627410639        9.7039446476        9.8697063772
  N         9.3142559517        5.6714616789        7.2659986417
  C         7.8781064506       10.7397421863        9.2984787482
  H        17.0008237491        9.5122215136        4.9604541797
  H        19.3222125435        9.6876479433        5.3440066566
  H         9.9989787247       10.6620427289        7.8658749603
  H        15.3554582046        7.8180412125        6.2399149730
  H        13.9971211437       11.0263751791        7.9752382269
  H        11.9553146317       10.2216421035        6.7845734209
  H        12.3336560318        8.4908047354        7.2401916557
  H        17.9745202286        9.4445172900       10.5419688878
  H        15.0036789956        8.7866404258       11.3079571184
  H         7.3339927210        9.8365514923        9.5853059111
  H         7.4562794498       11.6108982503        9.7429862291
  H         7.8061300126       10.9363188833        8.2172041786
  H        10.7439761508       11.6553699575       10.9020138426
  H         9.7157697881       12.5782709010        9.6694664518
  H         9.0146689504       12.0764236297       11.1622097069
  H         8.7358756603        4.8055664394        7.3753945329
  H         8.7617741660        6.5679410458        6.9658905243
  H        11.9315789841        8.7916084221       11.9155215959
  H        12.0090594025       10.8135502842        9.2954949859
  C        14.5310344907       10.5866996156        5.5192095787
  H        20.2104260108        9.7125179953        7.7145107447
  H        10.9332015585        5.6267845668       10.0875035101
  H        14.8689523195       10.1268129168        4.5987581708
  H        13.4663793304       10.7239282213        5.2901239520
  H        14.9549310587       11.5279668756        5.6619749971
  H         9.3712495192        9.9085575444       10.5745693189
      57
 i =      737, time =      368.500, E =      -287.9520505488
  C        17.2602386178        9.6502250643        5.9921943474
  C        16.3088667948        9.6834761317        7.0271384483
  C        16.7786739675        9.6994995770        8.3577188332
  C        18.2444222417        9.6556045128        8.6179428813
  C        19.1372730418        9.6620932527        7.5171296344
  C        18.6441467066        9.6935787591        6.2469870680
  C        15.8189738916        9.3403910662        9.4379571896
  C        14.3978655502        9.2982154280        9.1331550686
  C        13.8921856507        9.9100878838        7.8113165623
  C        14.7947872743        9.6192551484        6.6289307312
  C        13.5228972094        8.9469690156       10.1178728412
  C        12.0099305782        8.8643594749        9.9500493602
  C        11.6634979296        9.8631802030        8.9038769325
  C        12.4195388076        9.5852837376        7.5757748136
  C        11.4604255883        7.4710880556        9.5573628570
  C        10.5263154651        7.4060288034        8.4675259452
  C         9.6999893529        8.5180868208        8.2413282325
  C        10.2081836919        9.9818366945        8.6427837351
  N         9.2929957028       10.5606017433        9.8037970356
  C         9.8014340603       11.8225121078       10.4383378362
  O        11.3998462908        9.2193298269       11.1826607262
  O        11.7476337948        6.5031738475       10.4049093590
  C         9.9658302060        6.0117403109        8.3710389729
  O         9.8770749010        5.3032157276        9.4446366691
  O         8.6783413087        8.5064636438        7.4904093118
  O        13.9853144686        8.6082818379       11.3303463688
  O        14.5166306284        8.2319236323        6.1710792980
  O        16.2898475497        9.0191127373       10.5736186470
  O        18.7582518301        9.7033008676        9.8688912397
  N         9.3193786433        5.6731319900        7.2633759685
  C         7.8784939240       10.7350895395        9.2980620850
  H        16.9929821978        9.5112781641        4.9632447879
  H        19.3271132148        9.6892809429        5.3473739612
  H         9.9936160314       10.6680934016        7.8647914599
  H        15.3599492547        7.8146278492        6.2374317287
  H        13.9931205062       11.0208819445        7.9744956466
  H        11.9507497602       10.2218302268        6.7890621019
  H        12.3505792762        8.4801772732        7.2450359530
  H        17.9751734611        9.4498826400       10.5271174164
  H        14.9919250655        8.7841816903       11.3073839496
  H         7.3354828895        9.8282249982        9.5737317747
  H         7.4427804829       11.6048926429        9.7568127236
  H         7.8218012289       10.9306750140        8.2189746293
  H        10.7433382843       11.6483514605       10.9042125192
  H         9.7180289700       12.5763134521        9.6751881088
  H         9.0250140269       12.0792485543       11.1646902708
  H         8.7402865463        4.8069993194        7.3738015585
  H         8.7756531256        6.5571617218        6.9597791141
  H        11.9253352675        8.7898102313       11.9124544557
  H        12.0120084868       10.8158706635        9.2949224152
  C        14.5277364341       10.5849371919        5.5160551787
  H        20.2106215894        9.7071202975        7.7216708043
  H        10.9382545161        5.6274920072       10.0919846241
  H        14.8649013262       10.1250500264        4.5892396284
  H        13.4622131094       10.7288669737        5.2797074419
  H        14.9597718546       11.5523489235        5.6709983552
  H         9.3572151812        9.9212319333       10.5760398269
      57
 i =      738, time =      369.000, E =      -287.9567409945
  C        17.2628233375        9.6502234774        5.9884931639
  C        16.3095281760        9.6819748859        7.0280823905
  C        16.7763820004        9.7011087508        8.3593375676
  C        18.2447504824        9.6534373483        8.6202990908
  C        19.1412954915        9.6603527931        7.5143222222
  C        18.6445679327        9.6935736928        6.2437666892
  C        15.8152363645        9.3397467690        9.4389443252
  C        14.3964591999        9.3012453238        9.1295619937
  C        13.8921080391        9.9134836948        7.8116200821
  C        14.7937035399        9.6214606079        6.6301359144
  C        13.5232082466        8.9475412651       10.1200741190
  C        12.0103014520        8.8631833791        9.9499201218
  C        11.6664437121        9.8626336899        8.9051481961
  C        12.4192659790        9.5822685231        7.5722488526
  C        11.4601987800        7.4711527684        9.5565683012
  C        10.5252085122        7.4039843230        8.4714590394
  C         9.7007379177        8.5235298857        8.2426612453
  C        10.2101876129        9.9808780923        8.6440444566
  N         9.2950540573       10.5610279393        9.8013383533
  C         9.8013259369       11.8217625012       10.4357734337
  O        11.4027884347        9.2228228463       11.1855548113
  O        11.7435574164        6.5015315596       10.4042594453
  C         9.9638682364        6.0105594005        8.3691456855
  O         9.8768804693        5.3055942801        9.4436082918
  O         8.6794985602        8.5070542344        7.4917919931
  O        13.9868698564        8.6106992628       11.3289942501
  O        14.5162906163        8.2305078208        6.1719226827
  O        16.2894015273        9.0210136801       10.5715132283
  O        18.7535623583        9.7025491849        9.8681970011
  N         9.3241317963        5.6748714121        7.2606584587
  C         7.8788756569       10.7303938135        9.2976689632
  H        16.9840312136        9.5108707601        4.9649387920
  H        19.3304586193        9.6909220699        5.3534203691
  H         9.9878081922       10.6753134491        7.8608625034
  H        15.3672712059        7.8088474302        6.2348836167
  H        13.9887817428       11.0140779022        7.9733768791
  H        11.9473563900       10.2210906997        6.7940745522
  H        12.3672668457        8.4738000198        7.2508952561
  H        17.9785828749        9.4562991011       10.5092218275
  H        14.9815023769        8.7812325949       11.3067328462
  H         7.3364151164        9.8201485767        9.5615880543
  H         7.4287861408       11.5998156417        9.7720753254
  H         7.8382710045       10.9240229560        8.2209216700
  H        10.7448343545       11.6415995899       10.9069193268
  H         9.7218864261       12.5759808926        9.6800083018
  H         9.0357758482       12.0821520743       11.1680880946
  H         8.7458410883        4.8103369152        7.3717220804
  H         8.7913609132        6.5436817061        6.9529947736
  H        11.9183024241        8.7887281316       11.9080456757
  H        12.0156758216       10.8192990510        9.2942651233
  C        14.5242587104       10.5830934762        5.5126710235
  H        20.2102875756        9.7015107100        7.7288210721
  H        10.9426580067        5.6305306262       10.0963777308
  H        14.8622552610       10.1237419881        4.5791394649
  H        13.4578636071       10.7336618543        5.2705048235
  H        14.9657122311       11.5781580943        5.6801271557
  H         9.3427297521        9.9309667214       10.5788676000
      57
 i =      739, time =      369.500, E =      -287.9596040296
  C        17.2653864654        9.6502272910        5.9849410605
  C        16.3102161940        9.6804938446        7.0287951620
  C        16.7742150533        9.7025070244        8.3611287616
  C        18.2448209782        9.6513825796        8.6225048385
  C        19.1453188954        9.6587039551        7.5118832915
  C        18.6449938350        9.6934964940        6.2402157257
  C        15.8117303103        9.3392452061        9.4396043669
  C        14.3949789178        9.3043772529        9.1258610567
  C        13.8921217616        9.9170076846        7.8121229946
  C        14.7928224011        9.6234256462        6.6314255323
  C        13.5236967001        8.9479192738       10.1222934834
  C        12.0108450354        8.8618298763        9.9498576170
  C        11.6694168253        9.8623259007        8.9063379878
  C        12.4190008623        9.5790561589        7.5686992922
  C        11.4600030347        7.4712004660        9.5560356547
  C        10.5242565233        7.4015598366        8.4757326503
  C         9.7012464646        8.5293311997        8.2435734292
  C        10.2119375734        9.9795699387        8.6455258395
  N         9.2972232184       10.5615262470        9.7987140309
  C         9.8009422821       11.8209834466       10.4331447010
  O        11.4056838545        9.2263037912       11.1885483488
  O        11.7393990823        6.4999390509       10.4033528355
  C         9.9618888314        6.0095458652        8.3676010753
  O         9.8768311669        5.3079111051        9.4424981302
  O         8.6807158947        8.5076023719        7.4933110425
  O        13.9882037913        8.6131147762       11.3277070587
  O        14.5158208821        8.2292852009        6.1728257430
  O        16.2889561408        9.0228766532       10.5695702794
  O        18.7487026155        9.7017008402        9.8675915076
  N         9.3285738129        5.6766220564        7.2578326020
  C         7.8792318443       10.7256893340        9.2973351861
  H        16.9740025449        9.5109809579        4.9653488138
  H        19.3324201887        9.6925682630        5.3617941507
  H         9.9818169279       10.6831145673        7.8547718733
  H        15.3764478341        7.8012613716        6.2321941977
  H        13.9841545248       11.0066156861        7.9719571378
  H        11.9450453142       10.2194262179        6.7993871359
  H        12.3836110967        8.4716556271        7.2576775487
  H        17.9840204657        9.4635210229       10.4891254646
  H        14.9731686117        8.7779343182       11.3060605217
  H         7.3368815026        9.8121917906        9.5488512941
  H         7.4146716037       11.5948476922        9.7882546992
  H         7.8553986339       10.9165528962        8.2228797047
  H        10.7481388556       11.6351586370       10.9099031878
  H         9.7273344510       12.5775541066        9.6836185074
  H         9.0467434743       12.0851221175       11.1724785931
  H         8.7524774494        4.8154592242        7.3690841372
  H         8.8084390498        6.5282677445        6.9451576360
  H        11.9108519113        8.7880153404       11.9028930967
  H        12.0200121988       10.8236014757        9.2934465626
  C        14.5206612335       10.5813337834        5.5090459807
  H        20.2096386010        9.6956873616        7.7359007810
  H        10.9465359393        5.6360064072       10.1006918096
  H        14.8609296570       10.1230997337        4.5688263796
  H        13.4534935844       10.7382801834        5.2625830068
  H        14.9717808866       11.6032671537        5.6889329335
  H         9.3279054828        9.9375886568       10.5832108099
      57
 i =      740, time =      370.000, E =      -287.9600050404
  C        17.2679010698        9.6502355744        5.9815532841
  C        16.3109451391        9.6790360477        7.0292663300
  C        16.7721787400        9.7036947948        8.3630808366
  C        18.2446370199        9.6494385663        8.6244933495
  C        19.1492926140        9.6571356728        7.5098299071
  C        18.6454311924        9.6933468775        6.2363752171
  C        15.8084569550        9.3388977523        9.4399273870
  C        14.3934012874        9.3076029503        9.1220900666
  C        13.8922074555        9.9206129173        7.8128009979
  C        14.7921500476        9.6251487763        6.6327816870
  C        13.5243663359        8.9481201142       10.1244819761
  C        12.0115653408        8.8603037330        9.9498807742
  C        11.6724255412        9.8622701523        8.9074428876
  C        12.4187717631        9.5756475574        7.5651645920
  C        11.4598238937        7.4712278695        9.5557613379
  C        10.5234353716        7.3988024907        8.4803152338
  C         9.7015337692        8.5354519553        8.2440890577
  C        10.2134240403        9.9779801879        8.6471696281
  N         9.2994843415       10.5620887250        9.7959508967
  C         9.8003553723       11.8201531639       10.4304789932
  O        11.4085135897        9.2298114092       11.1915988517
  O        11.7351548132        6.4983811498       10.4021970337
  C         9.9599324148        6.0087090341        8.3664403105
  O         9.8768985584        5.3101713825        9.4412966659
  O         8.6819970331        8.5081217212        7.4949746817
  O        13.9892796149        8.6155216262       11.3264981127
  O        14.5152936093        8.2282151452        6.1738003591
  O        16.2885040819        9.0247049771       10.5677875092
  O        18.7437310115        9.7007729458        9.8670293937
  N         9.3327690250        5.6783177614        7.2548999593
  C         7.8795404925       10.7210172498        9.2970974696
  H        16.9629815240        9.5116119610        4.9644172592
  H        19.3332791099        9.6942131869        5.3719818785
  H         9.9759437792       10.6908208523        7.8472937976
  H        15.3862753244        7.7925493159        6.2292875382
  H        13.9793017306       10.9992579321        7.9703275712
  H        11.9437029894       10.2168912824        6.8047208445
  H        12.3994651170        8.4735404734        7.2652304826
  H        17.9904628884        9.4712092732       10.4679626297
  H        14.9676634717        8.7744211535       11.3054045455
  H         7.3369760646        9.8042500331        9.5355259494
  H         7.4008506190       11.5892136825        9.8047884334
  H         7.8729998433       10.9084767108        8.2246770298
  H        10.7527994445       11.6291069139       10.9128653056
  H         9.7343586856       12.5811983892        9.6858164100
  H         9.0577133241       12.0881384447       11.1779005365
  H         8.7600227844        4.8220908639        7.3658331199
  H         8.8262682566        6.5119347007        6.9357914697
  H        11.9034339385        8.7872523777       11.8977100225
  H        12.0249393406       10.8284953521        9.2923772879
  C        14.5169988311       10.5797929189        5.5051734939
  H        20.2089129768        9.6896598966        7.7428474243
  H        10.9500090107        5.6439877281       10.1049433360
  H        14.8608294763       10.1233305792        4.5586888675
  H        13.4492572702       10.7426817779        5.2560122673
  H        14.9771742590       11.6258953015        5.6970202513
  H         9.3128821190        9.9411469056       10.5889482870
      57
 i =      741, time =      370.500, E =      -287.9579908286
  C        17.2703081492        9.6502459282        5.9783699787
  C        16.3117198566        9.6776214612        7.0294844671
  C        16.7703018973        9.7046587372        8.3651553523
  C        18.2442052042        9.6476265312        8.6261770299
  C        19.1531176327        9.6556557010        7.5081956955
  C        18.6458731980        9.6931260606        6.2323482153
  C        15.8054528676        9.3387184615        9.4399030587
  C        14.3917263151        9.3108764997        9.1183308928
  C        13.8923451034        9.9242049723        7.8136196067
  C        14.7917002394        9.6266108538        6.6341689627
  C        13.5252118495        8.9481577698       10.1265677455
  C        12.0124568936        8.8586300795        9.9500064344
  C        11.6754430829        9.8624799883        8.9084480615
  C        12.4186117792        9.5720994718        7.5617319557
  C        11.4596490137        7.4712348100        9.5557422239
  C        10.5227299801        7.3957966501        8.4851167002
  C         9.7016189202        8.5417763958        8.2442319458
  C        10.2146215932        9.9761982742        8.6488973721
  N         9.3017913210       10.5626837724        9.7931278991
  C         9.7996477570       11.8192710486       10.4278298606
  O        11.4112242262        9.2333461278       11.1946246498
  O        11.7308737370        6.4968611034       10.4008161350
  C         9.9580608160        6.0080652833        8.3657059695
  O         9.8770513350        5.3123542429        9.4400095335
  O         8.6833277885        8.5086200434        7.4967693511
  O        13.9900582292        8.6178857027       11.3253947051
  O        14.5147879363        8.2272684140        6.1748460635
  O        16.2880419466        9.0264808103       10.5661824469
  O        18.7387853225        9.6997993855        9.8664565341
  N         9.3367483354        5.6798700067        7.2519069278
  C         7.8797773714       10.7164656969        9.2969904657
  H        16.9512305873        9.5127770114        4.9622439442
  H        19.3334264018        9.6958322679        5.3832003429
  H         9.9705589638       10.6976719843        7.8392952297
  H        15.3954160820        7.7835087362        6.2261348034
  H        13.9743450004       10.9929066596        7.9686067210
  H        11.9432000731       10.2136169014        6.8097003706
  H        12.4144986610        8.4789961114        7.2732621182
  H        17.9964871849        9.4788496368       10.4473719582
  H        14.9656378556        8.7708419272       11.3047875734
  H         7.3368001266        9.7963257856        9.5217778478
  H         7.3878761617       11.5823014644        9.8209466170
  H         7.8906735282       10.9001069475        8.2261363440
  H        10.7582358994       11.6236006192       10.9154407376
  H         9.7428525172       12.5868784662        9.6865236839
  H         9.0683941636       12.0911396410       11.1842800058
  H         8.7681179764        4.8297292046        7.3619706415
  H         8.8439162943        6.4960856158        6.9244399953
  H        11.8966052993        8.7859898809       11.8933104776
  H        12.0303034073       10.8336169688        9.2909767304
  C        14.5133575610       10.5785874310        5.5010929819
  H        20.2083622328        9.6835089274        7.7495281148
  H        10.9531590926        5.6543922729       10.1091141716
  H        14.8618432621       10.1246149289        4.5492101650
  H        13.4453303014       10.7467776002        5.2509129223
  H        14.9812150778       11.6444348223        5.7039685046
  H         9.2979919452        9.9418894905       10.5956217641
      57
 i =      742, time =      371.000, E =      -287.9544275795
  C        17.2725565663        9.6502548469        5.9754035433
  C        16.3125459073        9.6762642518        7.0294472594
  C        16.7686031576        9.7053926106        8.3673156120
  C        18.2435358161        9.6459592852        8.6274846444
  C        19.1567119481        9.6542658202        7.5069944321
  C        18.6463069797        9.6928353923        6.2282404273
  C        15.8027367603        9.3387168932        9.4395284457
  C        14.3899557387        9.3141630107        9.1146510110
  C        13.8925156533        9.9277028426        7.8145438455
  C        14.7914808288        9.6278042374        6.6355549264
  C        13.5262268304        8.9480477505       10.1284925960
  C        12.0135132469        8.8568330544        9.9502479971
  C        11.6784521189        9.8629628196        8.9093446453
  C        12.4185524689        9.5684760350        7.5584801968
  C        11.4594656076        7.4712249470        9.5559686783
  C        10.5221213903        7.3926235014        8.4900576148
  C         9.7015279332        8.5482038469        8.2440363963
  C        10.2155174471        9.9743072203        8.6506404153
  N         9.3041040943       10.5632689946        9.7903290017
  C         9.7988983676       11.8183483317       10.4252340055
  O        11.4137772529        9.2369186068       11.1975575544
  O        11.7265948992        6.4953776527       10.3992362795
  C         9.9563236661        6.0076232531        8.3654229286
  O         9.8772564823        5.3144474477        9.4386408819
  O         8.6846946956        8.5091069634        7.4986829685
  O        13.9905250098        8.6201838762       11.3244177017
  O        14.5143713256        8.2264148003        6.1759631755
  O        16.2875641775        9.0281934768       10.5647640784
  O        18.7340009776        9.6988164942        9.8658069144
  N         9.3405693097        5.6812026558        7.2488987412
  C         7.8799235948       10.7120939996        9.2970375204
  H        16.9390297893        9.5144991158        4.9590720063
  H        19.3333637775        9.6974090619        5.3945751109
  H         9.9659788455       10.7030190553        7.8315531621
  H        15.4027243024        7.7748418050        6.2227228760
  H        13.9693861065       10.9884027609        7.9669055817
  H        11.9433717661       10.2097672096        6.8139597557
  H        12.4284560768        8.4872912925        7.2814549035
  H        18.0004558623        9.4859031430       10.4290687061
  H        14.9674148917        8.7672919874       11.3042069083
  H         7.3364664756        9.7884117658        9.5077365904
  H         7.3761892380       11.5736379036        9.8361238464
  H         7.9080774793       10.8917281741        8.2271257658
  H        10.7638650875       11.6187627371       10.9172830077
  H         9.7527021978       12.5943762466        9.6858459309
  H         9.0785884184       12.0940662726       11.1914906551
  H         8.7763420998        4.8377563280        7.3575137162
  H         8.8604971788        6.4821373217        6.9105963519
  H        11.8908410587        8.7838063104       11.8904160366
  H        12.0359539961       10.8386201680        9.2891712685
  C        14.5098002348       10.5777911344        5.4968355859
  H        20.2082135150        9.6772950024        7.7558459008
  H        10.9560769388        5.6670689881       10.1132143732
  H        14.8638364444       10.1270842077        4.5407799013
  H        13.4418303008       10.7505006813        5.2473343376
  H        14.9834397693       11.6578176210        5.7094738881
  H         9.2835391075        9.9402885716       10.6025839986
      57
 i =      743, time =      371.500, E =      -287.9507230826
  C        17.2746240705        9.6502582997        5.9726158466
  C        16.3134380820        9.6749602278        7.0291568103
  C        16.7670766833        9.7059010347        8.3695499996
  C        18.2426323613        9.6444268544        8.6283718462
  C        19.1600461759        9.6529497007        7.5062151869
  C        18.6467202885        9.6924724466        6.2241123891
  C        15.8002871042        9.3389007703        9.4387980435
  C        14.3880746539        9.3174715025        9.1110674285
  C        13.8927042523        9.9310798619        7.8155506649
  C        14.7914945883        9.6287402794        6.6369244686
  C        13.5274160281        8.9478032900       10.1302297841
  C        12.0147398397        8.8549157572        9.9506189921
  C        11.6814734928        9.8637266444        8.9101363931
  C        12.4186222439        9.5648122903        7.5554470835
  C        11.4592590222        7.4712056501        9.5564302701
  C        10.5215833865        7.3893252256        8.4951219861
  C         9.7012897824        8.5547155707        8.2435393655
  C        10.2161168813        9.9723585546        8.6523620476
  N         9.3064116881       10.5638032264        9.7876073926
  C         9.7981687347       11.8173982321       10.4226855910
  O        11.4161772046        9.2405798749       11.2003794020
  O        11.7223055568        6.4939126101       10.3974672059
  C         9.9547415144        6.0073825456        8.3656011106
  O         9.8774831551        5.3164669227        9.4371793260
  O         8.6860988040        8.5095981278        7.5007256726
  O        13.9906935166        8.6224263029       11.3235731548
  O        14.5140898400        8.2256199788        6.1771644152
  O        16.2870587084        9.0298553069       10.5635226391
  O        18.7294500867        9.6978474849        9.8650077038
  N         9.3443400273        5.6822739573        7.2458838115
  C         7.8799675947       10.7078904859        9.2972505470
  H        16.9265399961        9.5168303167        4.9552061518
  H        19.3336545843        9.6989509407        5.4053235046
  H         9.9624104569       10.7064057322        7.8246255300
  H        15.4074045948        7.7670145241        6.2190199936
  H        13.9644511830       10.9864076878        7.9652966328
  H        11.9440461236       10.2054731490        6.8172014900
  H        12.4412883754        8.4975663668        7.2895606735
  H        18.0007661268        9.4919430791       10.4144681400
  H        14.9730052693        8.7637744169       11.3036287172
  H         7.3360912716        9.7804169366        9.4933529813
  H         7.3659971312       11.5628058159        9.8500018661
  H         7.9251034825       10.8835033210        8.2275801506
  H        10.7692205809       11.6146335892       10.9181057612
  H         9.7638990040       12.6034073808        9.6840266109
  H         9.0882901107       12.0968883953       11.1994354473
  H         8.7843265696        4.8455721939        7.3524408708
  H         8.8754531434        6.4711958401        6.8936216271
  H        11.8864131249        8.7803542881       11.8895254804
  H        12.0418143741       10.8432521598        9.2868799614
  C        14.5063343033       10.5774379713        5.4923814408
  H        20.2086473897        9.6709956272        7.7617937872
  H        10.9588709551        5.6819464586       10.1173155499
  H        14.8666948354       10.1308526755        4.5336024977
  H        13.4387804041       10.7538377523        5.2452410174
  H        14.9835753286       11.6655273237        5.7133819001
  H         9.2696608123        9.9369042553       10.6091761787
      57
 i =      744, time =      372.000, E =      -287.9484648457
  C        17.2764613864        9.6502520504        5.9699970584
  C        16.3143994104        9.6737211570        7.0286196320
  C        16.7657349204        9.7061806996        8.3718178672
  C        18.2415080248        9.6430386207        8.6287903574
  C        19.1630549243        9.6517080585        7.5058537112
  C        18.6470944858        9.6920383144        6.2200764690
  C        15.7981112264        9.3392766226        9.4377118028
  C        14.3860962448        9.3207721421        9.1076391397
  C        13.8928964892        9.9342823389        7.8166068396
  C        14.7917448492        9.6294185988        6.6382451024
  C        13.5287699379        8.9474375267       10.1317363209
  C        12.0161274107        8.8529052264        9.9511271730
  C        11.6844897138        9.8647667893        8.9108163996
  C        12.4188460856        9.5612052649        7.5527089284
  C        11.4590173744        7.4711886472        9.5571105986
  C        10.5210990142        7.3859836669        8.5002324598
  C         9.7009366569        8.5612140135        8.2427848411
  C        10.2164210787        9.9704183660        8.6540152298
  N         9.3086742691       10.5642373768        9.7850486296
  C         9.7975195163       11.8164573727       10.4202029886
  O        11.4184109234        9.2443270443       11.2030553953
  O        11.7180499729        6.4924695456       10.3955420212
  C         9.9533503107        6.0073446831        8.3662419442
  O         9.8776970846        5.3184020724        9.4356332143
  O         8.6875215312        8.5101027459        7.5028810427
  O        13.9905933820        8.6245983874       11.3228767199
  O        14.5139761951        8.2248687914        6.1784468510
  O        16.2865194266        9.0314581542       10.5624662174
  O        18.7252418706        9.6969201404        9.8640125005
  N         9.3481100666        5.6830555259        7.2429019411
  C         7.8799021208       10.7038828952        9.2976275718
  H        16.9140983036        9.5198023836        4.9510507119
  H        19.3348705869        9.7004494481        5.4145420916
  H         9.9600590247       10.7074495085        7.8190271839
  H        15.4088675424        7.7604515026        6.2150592264
  H        13.9596114865       10.9874339540        7.9638448198
  H        11.9450550545       10.2009099664        6.8191102577
  H        12.4528088240        8.5086518599        7.2972044646
  H        17.9960965178        9.4965759654       10.4048560538
  H        14.9820641639        8.7602958438       11.3030042598
  H         7.3358010058        9.7723659575        9.4787534263
  H         7.3575593392       11.5496635634        9.8621768722
  H         7.9414361715       10.8756806533        8.2274861469
  H        10.7738458512       11.6112866088       10.9176545783
  H         9.7762865729       12.6134661047        9.6814279599
  H         9.0974239526       12.0995316584       11.2078687596
  H         8.7915858843        4.8524515157        7.3467991393
  H         8.8882722547        6.4641750751        6.8732018542
  H        11.8834791710        8.7754821561       11.8908967125
  H        12.0477466495       10.8472457905        9.2840659450
  C        14.5030035485       10.5775478612        5.4877681778
  H        20.2097838598        9.6646618932        7.7672911077
  H        10.9615776794        5.6987040203       10.1214420439
  H        14.8702818431       10.1359525653        4.5278983931
  H        13.4361950822       10.7567347200        5.2446052358
  H        14.9814569855       11.6672020595        5.7155400107
  H         9.2566848594        9.9323448501       10.6146520979
      57
 i =      745, time =      372.500, E =      -287.9485751884
  C        17.2780245361        9.6502324075        5.9675296724
  C        16.3154317345        9.6725564815        7.0278464958
  C        16.7645851954        9.7062309159        8.3740786211
  C        18.2401771336        9.6418005160        8.6287090810
  C        19.1656877245        9.6505399079        7.5058958523
  C        18.6474159548        9.6915340773        6.2162333301
  C        15.7962085903        9.3398489063        9.4362708511
  C        14.3840384971        9.3240402344        9.1044170164
  C        13.8930809871        9.9372825625        7.8176822136
  C        14.7922316118        9.6298433538        6.6394861503
  C        13.5302777858        8.9469623706       10.1329799448
  C        12.0176656174        8.8508288302        9.9517770795
  C        11.6874845146        9.8660704646        8.9113790626
  C        12.4192424774        9.5577620418        7.5503327462
  C        11.4587298110        7.4711888515        9.5579903214
  C        10.5206524394        7.3826769285        8.5053182277
  C         9.7005030512        8.5676097565        8.2418204568
  C        10.2164400757        9.9685409247        8.6555667488
  N         9.3108550374       10.5645272241        9.7827263613
  C         9.7969989728       11.8155698658       10.4177959727
  O        11.4204834872        9.2481476199       11.2055756479
  O        11.7138723852        6.4910554649       10.3934964579
  C         9.9521759095        6.0075070114        8.3673329864
  O         9.8778646631        5.3202441778        9.4340127691
  O         8.6889428716        8.5106299792        7.5051313013
  O        13.9902733201        8.6266908308       11.3223398959
  O        14.5140427622        8.2241545331        6.1798066510
  O        16.2859401844        9.0329963808       10.5616015067
  O        18.7214312012        9.6960462273        9.8628102370
  N         9.3519097215        5.6835604150        7.2399754616
  C         7.8797272938       10.7000798683        9.2981523760
  H        16.9020377068        9.5234406354        4.9470227856
  H        19.3375120967        9.7019007426        5.4214574444
  H         9.9590579448       10.7059288754        7.8151131039
  H        15.4068530596        7.7554041052        6.2108895820
  H        13.9549150510       10.9917018703        7.9625752270
  H        11.9462504404       10.1962275519        6.8194371287
  H        12.4628915801        8.5192400813        7.3040142147
  H        17.9858609596        9.4996372926       10.4008383258
  H        14.9939662684        8.7568345518       11.3022649966
  H         7.3357249135        9.7642922980        9.4640528373
  H         7.3510190290       11.5342352682        9.8723789144
  H         7.9567862795       10.8684774567        8.2268996385
  H        10.7773974952       11.6087565368       10.9157503343
  H         9.7896847346       12.6239700165        9.6784767193
  H         9.1059744857       12.1019193529       11.2165022592
  H         8.7976792818        4.8577319081        7.3406395319
  H         8.8988252616        6.4613928272        6.8492913181
  H        11.8819747445        8.7692519260       11.8944535269
  H        12.0536333286       10.8504040628        9.2807190153
  C        14.4998410086       10.5781178849        5.4830353528
  H        20.2116640215        9.6583362646        7.7722663255
  H        10.9641851529        5.7169304593       10.1256183759
  H        14.8744685475       10.1423595697        4.5237767372
  H        13.4340315628       10.7591478232        5.2453558043
  H        14.9770514822       11.6628013306        5.7158740261
  H         9.2449210152        9.9271852839       10.6183591150
      57
 i =      746, time =      373.000, E =      -287.9509015730
  C        17.2792919892        9.6501963883        5.9651657005
  C        16.3165478349        9.6714607007        7.0268409016
  C        16.7636183445        9.7060522182        8.3763178408
  C        18.2386379141        9.6407022614        8.6281104505
  C        19.1679370160        9.6494299327        7.5063223896
  C        18.6476854816        9.6909546331        6.2126209029
  C        15.7945521806        9.3406282721        9.4344582606
  C        14.3818995245        9.3272932280        9.1014084686
  C        13.8932513904        9.9401139823        7.8187627358
  C        14.7929591097        9.6300255889        6.6406327241
  C        13.5319457584        8.9463819565       10.1339513263
  C        12.0193619159        8.8486895860        9.9525786902
  C        11.6904764759        9.8676334054        8.9118253193
  C        12.4198281592        9.5545541957        7.5483481790
  C        11.4583829717        7.4712246185        9.5590589492
  C        10.5202248120        7.3794407286        8.5103729422
  C         9.7000189911        8.5738944150        8.2406844459
  C        10.2161902025        9.9667473496        8.6570141828
  N         9.3129454426       10.5646387837        9.7806734711
  C         9.7966377381       11.8147731451       10.4154411162
  O        11.4224387485        9.2520627425       11.2079818119
  O        11.7097699702        6.4896661344       10.3913441367
  C         9.9512237353        6.0078661820        8.3688644977
  O         9.8779543851        5.3220067736        9.4323115377
  O         8.6903579220        8.5111949773        7.5074839111
  O        13.9897887376        8.6287217122       11.3219650098
  O        14.5142837453        8.2234715115        6.1812554670
  O        16.2853081103        9.0344834374       10.5609255393
  O        18.7179698139        9.6952096833        9.8614169736
  N         9.3557866252        5.6838461475        7.2370706548
  C         7.8794482965       10.6964301314        9.2988021898
  H        16.8905332506        9.5278052500        4.9434642985
  H        19.3419660024        9.7033200114        5.4255825480
  H         9.9594675789       10.7017442877        7.8130458426
  H        15.4013807652        7.7518990850        6.2065214683
  H        13.9503358658       10.9991788558        7.9614568361
  H        11.9475336406       10.1914780002        6.8180108799
  H        12.4715763583        8.5281157409        7.3097198810
  H        17.9702620470        9.5012521957       10.4022022597
  H        15.0080711989        8.7533207409       11.3013174130
  H         7.3359919820        9.7561435133        9.4491835015
  H         7.3463406054       11.5165100966        9.8805809415
  H         7.9710597733       10.8620014217        8.2259293896
  H        10.7796921198       11.6070157578       10.9122635684
  H         9.8040517803       12.6344385700        9.6755767581
  H         9.1140659565       12.1040017366       11.2251227060
  H         8.8023294110        4.8609515382        7.3339333669
  H         8.9074987053        6.4624904842        6.8218926455
  H        11.8816257802        8.7618577157       11.8998625855
  H        12.0594490520       10.8526395056        9.2768155065
  C        14.4968341008       10.5791342673        5.4781692682
  H        20.2142717406        9.6519815105        7.7767077886
  H        10.9666396870        5.7363372501       10.1299081501
  H        14.8791914105       10.1500765494        4.5211981766
  H        13.4321741298       10.7610662207        5.2474020711
  H        14.9703816903       11.6524898188        5.7143771704
  H         9.2345234793        9.9218579329       10.6198239901
      57
 i =      747, time =      373.500, E =      -287.9542960946
  C        17.2802236105        9.6501427010        5.9628985896
  C        16.3177417830        9.6704458673        7.0256216921
  C        16.7628402181        9.7056462029        8.3784837809
  C        18.2369111387        9.6397515475        8.6269960086
  C        19.1697660030        9.6483810387        7.5071063638
  C        18.6479145463        9.6903035085        6.2093149951
  C        15.7931414570        9.3416141468        9.4322823165
  C        14.3797155291        9.3304987492        9.0986668964
  C        13.8934008174        9.9427865207        7.8198199631
  C        14.7939208231        9.6299721855        6.6416515070
  C        13.5337536872        8.9457065049       10.1346305078
  C        12.0211974849        8.8465251064        9.9535283061
  C        11.6934343814        9.8694216512        8.9121473253
  C        12.4206058604        9.5517028232        7.5468086776
  C        11.4579695723        7.4713166958        9.5602898202
  C        10.5198066502        7.3763606893        8.5153132434
  C         9.6995222130        8.5799612345        8.2394320332
  C        10.2156947447        9.9650781330        8.6583423854
  N         9.3149049308       10.5645427348        9.7789440096
  C         9.7964632678       11.8141185736       10.4131510556
  O        11.4242975217        9.2560207897       11.2102915628
  O        11.7058098456        6.4883264719       10.3891341721
  C         9.9505099568        6.0084132705        8.3707963215
  O         9.8779334028        5.3236732937        9.4305525795
  O         8.6917371551        8.5118037892        7.5099081147
  O        13.9892050207        8.6306769664       11.3217593822
  O        14.5146726050        8.2228351688        6.1827819806
  O        16.2846202904        9.0359088425       10.5604485394
  O        18.7148137535        9.6943948084        9.8599050699
  N         9.3596989276        5.6839904591        7.2341796932
  C         7.8790813465       10.6929293979        9.2995330174
  H        16.8799239916        9.5328810244        4.9407216433
  H        19.3483543478        9.7046983399        5.4266067258
  H         9.9612974408       10.6949711288        7.8128989700
  H        15.3928222432        7.7498702164        6.2020401365
  H        13.9459101128       11.0094513381        7.9604410571
  H        11.9488297809       10.1867368187        6.8147508653
  H        12.4787863743        8.5340068337        7.3139982718
  H        17.9505291135        9.5017127202       10.4080873324
  H        15.0234773327        8.7497500001       11.3000703843
  H         7.3367283364        9.7480055679        9.4343089859
  H         7.3434806917       11.4968853860        9.8867279352
  H         7.9839347319       10.8564514147        8.2247437377
  H        10.7806183779       11.6060410718       10.9071792660
  H         9.8191042807       12.6442420567        9.6731516994
  H         9.1217099861       12.1056948939       11.2333660771
  H         8.8053102773        4.8617895570        7.3267408266
  H         8.9148434276        6.4665691754        6.7917638673
  H        11.8820376576        8.7537674014       11.9064976124
  H        12.0650979673       10.8538953388        9.2724167828
  C        14.4940116579       10.5805532114        5.4732361927
  H        20.2174791101        9.6456603650        7.7805262527
  H        10.9687558222        5.7562325853       10.1342887142
  H        14.8843339769       10.1589466058        4.5200829687
  H        13.4305012731       10.7624454640        5.2506091919
  H        14.9616676198       11.6368031933        5.7111163329
  H         9.2258049519        9.9167759953       10.6186902324
      57
 i =      748, time =      374.000, E =      -287.9573965601
  C        17.2808011389        9.6500708224        5.9606919370
  C        16.3190234914        9.6695076572        7.0241918755
  C        16.7622417578        9.7050100988        8.3805568032
  C        18.2349926414        9.6389399956        8.6253675501
  C        19.1711778130        9.6473798335        7.5082263530
  C        18.6481362493        9.6895751601        6.2063144539
  C        15.7919514704        9.3428185516        9.4297214398
  C        14.3774942064        9.3336753956        9.0961984572
  C        13.8935265809        9.9453700199        7.8208438217
  C        14.7951219298        9.6296914573        6.6425263561
  C        13.5357064219        8.9449345596       10.1350165916
  C        12.0231795882        8.8443414003        9.9546334523
  C        11.6963696376        9.8714198842        8.9123424235
  C        12.4215831284        9.5492662674        7.5457265688
  C        11.4574775355        7.4714893020        9.5616725653
  C        10.5193844613        7.3734720003        8.5201341401
  C         9.6990423681        8.5857994491        8.2381010546
  C        10.2149763770        9.9635377704        8.6595679782
  N         9.3167263227       10.5642186133        9.7775487588
  C         9.7964894745       11.8136436130       10.4109024910
  O        11.4261136503        9.2600221679       11.2125669052
  O        11.7020017650        6.4870473881       10.3868843609
  C         9.9500342124        6.0091448097        8.3731059549
  O         9.8777695151        5.3252517749        9.4287359194
  O         8.6930707570        8.5124708683        7.5124081091
  O        13.9885775429        8.6325726603       11.3217236411
  O        14.5151698054        8.2222609559        6.1843971353
  O        16.2838643011        9.0372847446       10.5601721977
  O        18.7118340259        9.6935660613        9.8583442904
  N         9.3636421245        5.6840826851        7.2312354823
  C         7.8786456451       10.6895075471        9.3003005494
  H        16.8703464597        9.5387101965        4.9390148227
  H        19.3566363571        9.7060442236        5.4245546765
  H         9.9645202439       10.6857273835        7.8145952538
  H        15.3817277408        7.7490481466        6.1974651254
  H        13.9416003133       11.0220024099        7.9594357750
  H        11.9501306319       10.1819511963        6.8096298803
  H        12.4845864654        8.5360175649        7.3166825438
  H        17.9281163451        9.5014289985       10.4172770405
  H        15.0395402459        8.7460849568       11.2984114020
  H         7.3380629980        9.7398470361        9.4193651797
  H         7.3422377350       11.4756184772        9.8909969069
  H         7.9953080351       10.8519193974        8.2235261754
  H        10.7802088617       11.6057595392       10.9004895834
  H         9.8347632254       12.6529573551        9.6715273476
  H         9.1290436688       12.1069500422       11.2410004063
  H         8.8066253898        4.8602151253        7.3189995762
  H         8.9217153113        6.4724184633        6.7594998905
  H        11.8827505146        8.7454317107       11.9137052286
  H        12.0705947187       10.8542154425        9.2675483764
  C        14.4913484377       10.5823292723        5.4682301880
  H        20.2211356475        9.6393398991        7.7836942969
  H        10.9702737437        5.7761137099       10.1387767052
  H        14.8898727628       10.1688925118        4.5202343918
  H        13.4288391366       10.7632651882        5.2548637537
  H        14.9511364738       11.6163658215        5.7061991289
  H         9.2189062904        9.9121604729       10.6147755680
      57
 i =      749, time =      374.500, E =      -287.9589186223
  C        17.2810031725        9.6499824705        5.9585426712
  C        16.3203866320        9.6686530837        7.0225701262
  C        16.7618212896        9.7041468876        8.3824904694
  C        18.2328996963        9.6382696682        8.6232542445
  C        19.1721628324        9.6464252104        7.5096471339
  C        18.6483979998        9.6887723595        6.2036323443
  C        15.7909728911        9.3442399949        9.4267832837
  C        14.3752725014        9.3368060010        9.0940369126
  C        13.8936254375        9.9479147743        7.8218130803
  C        14.7965544331        9.6291934503        6.6432305586
  C        13.5377855776        8.9440709002       10.1351080959
  C        12.0252930111        8.8421712051        9.9558878375
  C        11.6992564851        9.8735846775        8.9124040581
  C        12.4227537630        9.5473054157        7.5451140656
  C        11.4569011500        7.4717663740        9.5631825105
  C        10.5189518127        7.3708430418        8.5247765602
  C         9.6986144305        8.5913295871        8.2367435950
  C        10.2140689204        9.9621402489        8.6607032803
  N         9.3183828254       10.5636569897        9.7765031298
  C         9.7967229016       11.8133871714       10.4086986728
  O        11.4279185866        9.2640168910       11.2148445585
  O        11.6984047961        6.4858612029       10.3846391081
  C         9.9497990115        6.0100498390        8.3757378042
  O         9.8774322686        5.3267285761        9.4268858383
  O         8.6943313644        8.5132027703        7.5149580171
  O        13.9879633123        8.6344014263       11.3218578233
  O        14.5157137398        8.2217816161        6.1860936745
  O        16.2830364125        9.0386076849       10.5601024705
  O        18.7089280584        9.6926965322        9.8568267147
  N         9.3675523136        5.6842013288        7.2281978834
  C         7.8781732654       10.6861246136        9.3010424096
  H        16.8620156293        9.5452579233        4.9384979225
  H        19.3664465315        9.7073440265        5.4197331862
  H         9.9690297056       10.6743450319        7.8179155250
  H        15.3690318555        7.7490233854        6.1928652580
  H        13.9374213132       11.0360241572        7.9583452161
  H        11.9514583677       10.1770706051        6.8027531269
  H        12.4889667149        8.5336125951        7.3176700930
  H        17.9048390948        9.5008109088       10.4283439174
  H        15.0555191127        8.7423549550       11.2962464859
  H         7.3401059011        9.7317337737        9.4044647847
  H         7.3423351542       11.4533411218        9.8936242589
  H         8.0049452901       10.8485470774        8.2224854718
  H        10.7786083395       11.6060792867       10.8923223442
  H         9.8507544250       12.6601285318        9.6709762211
  H         9.1361085748       12.1077110611       11.2477189986
  H         8.8064340312        4.8564716482        7.3107175697
  H         8.9289293956        6.4786512680        6.7262038740
  H        11.8832988517        8.7374277688       11.9207360550
  H        12.0759117423       10.8537050590        9.2623152652
  C        14.4888390561       10.5843742277        5.4632035941
  H        20.2249994139        9.6330634569        7.7861436082
  H        10.9708021513        5.7951541672       10.1433078773
  H        14.8957411046       10.1796858149        4.5213821379
  H        13.4270206820       10.7634885323        5.2599970046
  H        14.9392724129       11.5923409376        5.6998709475
  H         9.2140320667        9.9081717882       10.6080952054
      57
 i =      750, time =      375.000, E =      -287.9581332352
  C        17.2808194824        9.6498803704        5.9564406198
  C        16.3218318657        9.6678825963        7.0207658420
  C        16.7615724409        9.7030550921        8.3842508524
  C        18.2306367216        9.6377371193        8.6206839697
  C        19.1727262496        9.6455094404        7.5113383484
  C        18.6487611877        9.6878933033        6.2012426885
  C        15.7901890585        9.3458839760        9.4234614464
  C        14.3730752596        9.3398967886        9.0921956490
  C        13.8936957274        9.9504927335        7.8227138193
  C        14.7982178398        9.6284861826        6.6437441915
  C        13.5399847947        8.9431131884       10.1349116643
  C        12.0275357996        8.8400339875        9.9572909316
  C        11.7020865137        9.8758809533        8.9123265423
  C        12.4241160063        9.5458273304        7.5449591227
  C        11.4562326800        7.4721729089        9.5648054522
  C        10.5185010679        7.3685202068        8.5292154277
  C         9.6982682977        8.5965133343        8.2354022609
  C        10.2130055358        9.9608795739        8.6617795370
  N         9.3198632950       10.5628554092        9.7757987654
  C         9.7971625326       11.8133775638       10.4065275807
  O        11.4297517310        9.2679817794       11.2171728556
  O        11.6950541030        6.4847951781       10.3824272984
  C         9.9498019236        6.0111221670        8.3786449197
  O         9.8768902121        5.3280986283        9.4250172489
  O         8.6954999444        8.5140100112        7.5175483433
  O        13.9874079150        8.6361678714       11.3221596224
  O        14.5162320382        8.2214348468        6.1878759176
  O        16.2821279030        9.0398840484       10.5602419653
  O        18.7059811594        9.6917568854        9.8554213261
  N         9.3713881993        5.6844048229        7.2250074472
  C         7.8777012479       10.6827082174        9.3016939738
  H        16.8550342371        9.5525156371        4.9392114820
  H        19.3772796915        9.7085863722        5.4126579834
  H         9.9746929827       10.6612134048        7.8225178088
  H        15.3558192148        7.7492424986        6.1882679504
  H        13.9333639578       11.0507200240        7.9570634729
  H        11.9528833280       10.1719670010        6.7942693594
  H        12.4919484509        8.5267723572        7.3169990004
  H        17.8821955082        9.5002004695       10.4400114159
  H        15.0708974424        8.7385881984       11.2934783842
  H         7.3429649427        9.7236741180        9.3896234535
  H         7.3433890709       11.4306567369        9.8949958130
  H         8.0127060214       10.8464365994        8.2218154393
  H        10.7760698267       11.6068807990       10.8828245650
  H         9.8668973848       12.6654527027        9.6716690526
  H         9.1429794991       12.1079451638       11.2533004337
  H         8.8050647562        4.8510272455        7.3018403486
  H         8.9372772210        6.4839934709        6.6928010267
  H        11.8832731363        8.7302458052       11.9269560748
  H        12.0810806103       10.8525368879        9.2568122677
  C        14.4864442235       10.5865824957        5.4581718397
  H        20.2288204954        9.6268341417        7.7878327544
  H        10.9698663688        5.8126121058       10.1478222770
  H        14.9019264615       10.1911293513        4.5231884289
  H        13.4248712324       10.7630801136        5.2658604127
  H        14.9266598135       11.5661447173        5.6924550877
  H         9.2113034131        9.9048176060       10.5988104908
      57
 i =      751, time =      375.500, E =      -287.9548498080
  C        17.2802510529        9.6497697088        5.9544052757
  C        16.3233431732        9.6672040757        7.0188072546
  C        16.7614908104        9.7017449426        8.3857848183
  C        18.2282320020        9.6373441184        8.6177197673
  C        19.1728718547        9.6446342554        7.5132491818
  C        18.6492888892        9.6869456167        6.1991310878
  C        15.7895921640        9.3477370781        9.4197896748
  C        14.3709516261        9.3429243803        9.0907021905
  C        13.8937356662        9.9531469555        7.8235228521
  C        14.8000936236        9.6275853690        6.6440435370
  C        13.5422738041        8.9420671691       10.1344417737
  C        12.0298827690        8.8379719773        9.9588257773
  C        11.7048205156        9.8782459368        8.9121053344
  C        12.4256526755        9.5448145967        7.5452345288
  C        11.4554722947        7.4727288381        9.5665121913
  C        10.5180308512        7.3665702684        8.5333845181
  C         9.6980354522        8.6012616940        8.2341309711
  C        10.2118341882        9.9597529595        8.6628275914
  N         9.3211454765       10.5618295922        9.7754196795
  C         9.7977955447       11.8136334492       10.4043992351
  O        11.4316268944        9.2718554742       11.2195683389
  O        11.6920175759        6.4838871509       10.3802984719
  C         9.9500371707        6.0123460453        8.3817423851
  O         9.8761191615        5.3293402493        9.4231670839
  O         8.6965455447        8.5148940234        7.5201429950
  O        13.9869547260        8.6378579414       11.3226210975
  O        14.5166386951        8.2212675161        6.1897307902
  O        16.2811393109        9.0411075091       10.5605888087
  O        18.7029272024        9.6907326085        9.8541933887
  N         9.3750724464        5.6847247004        7.2216446174
  C         7.8772782645       10.6792143851        9.3021797285
  H        16.8495214055        9.5603876579        4.9410799141
  H        19.3883934293        9.7097408673        5.4040633013
  H         9.9812722134       10.6469745119        7.8278777732
  H        15.3434434600        7.7490573524        6.1837316591
  H        13.9294676743       11.0651489204        7.9555049934
  H        11.9544915587       10.1665325428        6.7844835586
  H        12.4935132034        8.5160616801        7.3148378778
  H        17.8616183657        9.4998543116       10.4510844001
  H        15.0851226961        8.7348713933       11.2900528973
  H         7.3467021524        9.7157521879        9.3750128379
  H         7.3449175993       11.4084841229        9.8955912325
  H         8.0183958161       10.8457017603        8.2216904628
  H        10.7729745049       11.6080125273       10.8723005268
  H         9.8828413128       12.6686837678        9.6736677326
  H         9.1496377834       12.1076366480       11.2575148282
  H         8.8029803704        4.8445783300        7.2924043746
  H         8.9473289955        6.4873109155        6.6605004667
  H        11.8823498091        8.7243708108       11.9317944812
  H        12.0860988975       10.8509509101        9.2512088651
  C        14.4841307903       10.5887929709        5.4531957517
  H        20.2322984454        9.6207213825        7.7887149215
  H        10.9669592361        5.8275846291       10.1521995571
  H        14.9083654038       10.2028817033        4.5252455962
  H        13.4222596489       10.7620062414        5.2722403194
  H        14.9141988475       11.5398875209        5.6844769665
  H         9.2108237650        9.9020153173       10.5873511302
      57
 i =      752, time =      376.000, E =      -287.9497336262
  C        17.2793080344        9.6496559564        5.9524448640
  C        16.3249158684        9.6666177261        7.0167066825
  C        16.7615693181        9.7002174862        8.3870549505
  C        18.2256936621        9.6370871285        8.6144078778
  C        19.1726116902        9.6437931211        7.5153413470
  C        18.6500450078        9.6859292639        6.1972551495
  C        15.7891681346        9.3497982281        9.4157789799
  C        14.3689316796        9.3458958978        9.0895615055
  C        13.8937447680        9.9559361006        7.8242252287
  C        14.8021772943        9.6265010982        6.6441117754
  C        13.5446413343        8.9409285560       10.1337166745
  C        12.0323289903        8.8360087491        9.9604863504
  C        11.7074441132        9.8806355360        8.9117360675
  C        12.4273577690        9.5442029269        7.5458974689
  C        11.4546156316        7.4734545537        9.5682907718
  C        10.5175367316        7.3650344299        8.5372603962
  C         9.6979408800        8.6055367315        8.2329693891
  C        10.2105962658        9.9587371327        8.6638972273
  N         9.3222253367       10.5605983192        9.7753284515
  C         9.7986068608       11.8141619236       10.4023039032
  O        11.4335662342        9.2756172461       11.2220580265
  O        11.6893255310        6.4831597549       10.3782782281
  C         9.9504979701        6.0137164936        8.3849656566
  O         9.8750912899        5.3304427371        9.4213573521
  O         8.6974488502        8.5158625078        7.5227301263
  O        13.9866342640        8.6394733523       11.3232345674
  O        14.5168542403        8.2213231385        6.1916623897
  O        16.2800625882        9.0422853119       10.5611381949
  O        18.6996928803        9.6896058731        9.8531766361
  N         9.3785715677        5.6851714933        7.2180720597
  C         7.8769525586       10.6755660592        9.3024307137
  H        16.8454724894        9.5688336594        4.9439253600
  H        19.3990999874        9.7107839459        5.3946783104
  H         9.9885415598       10.6322521731        7.8333926650
  H        15.3331120269        7.7478165629        6.1792535719
  H        13.9257418244       11.0785737441        7.9535877320
  H        11.9564003842       10.1605969413        6.7736774679
  H        12.4936679116        8.5024044670        7.3114524436
  H        17.8440059048        9.4999348116       10.4607126344
  H        15.0978971875        8.7312707556       11.2859111037
  H         7.3513835393        9.7079668148        9.3606703312
  H         7.3463913283       11.3875693379        9.8959780170
  H         8.0219261124       10.8464257137        8.2222347398
  H        10.7697638390       11.6093104970       10.8610178820
  H         9.8983887853       12.6697480851        9.6769320055
  H         9.1560996418       12.1067949218       11.2602453693
  H         8.8006907786        4.8378527890        7.2823746827
  H         8.9595657654        6.4877764319        6.6300642584
  H        11.8803101706        8.7201098300       11.9349018338
  H        12.0910253856       10.8492157942        9.2456362735
  C        14.4818264573       10.5908354690        5.4482820218
  H        20.2351787868        9.6147395706        7.7887764898
  H        10.9616079195        5.8394376888       10.1563664087
  H        14.9150574886       10.2146927857        4.5271364812
  H        13.4190728605       10.7602298127        5.2789758542
  H        14.9028351788       11.5157989133        5.6765117470
  H         9.2126194074        9.8995259465       10.5742309775
      57
 i =      753, time =      376.500, E =      -287.9441589635
  C        17.2780233175        9.6495468435        5.9505978544
  C        16.3265248935        9.6661298590        7.0145015877
  C        16.7617997211        9.6984930513        8.3880091437
  C        18.2230602129        9.6369650193        8.6108383831
  C        19.1719629514        9.6429895716        7.5175493658
  C        18.6510748003        9.6848564781        6.1955943784
  C        15.7889089195        9.3520386857        9.4114970620
  C        14.3670690273        9.3487856447        9.0887855191
  C        13.8937233006        9.9588741292        7.8247980005
  C        14.8044385191        9.6252574373        6.6439340510
  C        13.5470472771        8.9397055545       10.1327687994
  C        12.0348406327        8.8341913143        9.9622450294
  C        11.7099121555        9.8829775549        8.9112205895
  C        12.4292036053        9.5439136394        7.5468873196
  C        11.4536701075        7.4743569505        9.5701121278
  C        10.5170209046        7.3639663280        8.5407786520
  C         9.6980067293        8.6092551412        8.2319662918
  C        10.2093494386        9.9578141733        8.6650317868
  N         9.3230911222       10.5592050492        9.7754748165
  C         9.7995674498       11.8149509444       10.4002573444
  O        11.4355598366        9.2792079629       11.2246268214
  O        11.6870270398        6.4826334529       10.3764099429
  C         9.9511693380        6.0152146736        8.3882061786
  O         9.8737940626        5.3313808534        9.4196328781
  O         8.6981816864        8.5169103742        7.5252685159
  O        13.9864734423        8.6409966199       11.3239824001
  O        14.5168118388        8.2216362624        6.1936525274
  O        16.2789018374        9.0434110100       10.5618736515
  O        18.6962613551        9.6883767125        9.8523996977
  N         9.3818234326        5.6857326417        7.2143082265
  C         7.8767754067       10.6717341191        9.3023821813
  H        16.8428696173        9.5777053931        4.9474355461
  H        19.4086195350        9.7116776780        5.3853234146
  H         9.9961628685       10.6179102271        7.8383085258
  H        15.3259182953        7.7450004229        6.1748670304
  H        13.9222450717       11.0902161928        7.9512724985
  H        11.9587089079       10.1540627837        6.7622944893
  H        12.4924293936        8.4871461784        7.3072171864
  H        17.8301611003        9.5005307577       10.4681635167
  H        15.1088765039        8.7279028131       11.2810669253
  H         7.3569932962        9.7003934971        9.3467995480
  H         7.3472587086       11.3688629369        9.8967361631
  H         8.0232100630       10.8486697997        8.2235088734
  H        10.7669679680       11.6105833983       10.8494112389
  H         9.9131758411       12.6686899542        9.6812735052
  H         9.1622757112       12.1054637950       11.2614135445
  H         8.7987325334        4.8316501756        7.2718503130
  H         8.9741571132        6.4848337660        6.6024476067
  H        11.8770741211        8.7176849755       11.9360788290
  H        12.0958668639       10.8476367918        9.2402942791
  C        14.4794761667       10.5925022124        5.4434878901
  H        20.2372060027        9.6089744303        7.7880256949
  H        10.9535513700        5.8476054342       10.1602294100
  H        14.9219217651       10.2261776481        4.5284278590
  H        13.4152847950       10.7577392373        5.2858303499
  H        14.8937156219       11.4965441821        5.6692962021
  H         9.2166407772        9.8970231932       10.5602686308
      57
 i =      754, time =      377.000, E =      -287.9399605032
  C        17.2764309719        9.6494493719        5.9488866431
  C        16.3281609581        9.6657393559        7.0122065659
  C        16.7621745357        9.6965764115        8.3886108305
  C        18.2203419707        9.6369730364        8.6070670824
  C        19.1709409360        9.6422180960        7.5198292335
  C        18.6524166788        9.6837284209        6.1941118341
  C        15.7888025151        9.3544490637        9.4069764407
  C        14.3653938018        9.3516030305        9.0883665830
  C        13.8936728056        9.9619916478        7.8252269326
  C        14.8068686693        9.6238679609        6.6434998014
  C        13.5494772647        8.9383933747       10.1316272466
  C        12.0374108328        8.8325445268        9.9640908181
  C        11.7122100126        9.8852291976        8.9105591575
  C        12.4311794862        9.5438528673        7.5481454796
  C        11.4526353602        7.4754449211        9.5719704018
  C        10.5164807329        7.3633959054        8.5439209615
  C         9.6982486345        8.6123872136        8.2311533096
  C        10.2081371264        9.9569522440        8.6662871014
  N         9.3237479277       10.5576880933        9.7757962926
  C         9.8006555891       11.8159804090       10.3982540210
  O        11.4376098289        9.2826173846       11.2272733097
  O        11.6851234453        6.4823061222       10.3747075320
  C         9.9520409446        6.0168385955        8.3913880456
  O         9.8722055823        5.3321414202        9.4180188681
  O         8.6987287610        8.5180416501        7.5277472973
  O        13.9864888873        8.6424281314       11.3248514257
  O        14.5164754964        8.2222252438        6.1957040028
  O        16.2776486635        9.0444919509       10.5627792447
  O        18.6925964964        9.6870364342        9.8518659674
  N         9.3848189702        5.6863881191        7.2103473738
  C         7.8767876057       10.6676621332        9.3019872078
  H        16.8415935178        9.5869431716        4.9512462575
  H        19.4163863722        9.7123961681        5.3766343971
  H        10.0038726760       10.6046557926        7.8419098671
  H        15.3223962562        7.7403205198        6.1705484662
  H        13.9189979041       11.0995935752        7.9485215759
  H        11.9615291290       10.1467857865        6.7506735637
  H        12.4898405151        8.4715658056        7.3025002499
  H        17.8204394243        9.5016781084       10.4730200215
  H        15.1179504957        8.7248455830       11.2755158035
  H         7.3635370264        9.6930036714        9.3334403398
  H         7.3470494448       11.3529422252        9.8983885165
  H         8.0222496931       10.8524882113        8.2255133766
  H        10.7650881657       11.6116529854       10.8378031851
  H         9.9270360127       12.6656983438        9.6864330376
  H         9.1681185976       12.1037027758       11.2610475963
  H         8.7975625471        4.8266088968        7.2608375385
  H         8.9912482075        6.4782090410        6.5780709351
  H        11.8726560267        8.7171216008       11.9353570435
  H        12.1006811828       10.8464880174        9.2353135243
  C        14.4770044418       10.5936253055        5.4388134705
  H        20.2382078091        9.6034448867        7.7864970103
  H        10.9427040061        5.8519335115       10.1637854217
  H        14.9289400320       10.2371063921        4.5287507502
  H        13.4108893246       10.7545126461        5.2926496856
  H        14.8877518117       11.4842922254        5.6634447578
  H         9.2228065905        9.8940622775       10.5462492449
      57
 i =      755, time =      377.500, E =      -287.9385653234
  C        17.2745575444        9.6493699182        5.9473223233
  C        16.3298290881        9.6654413895        7.0098135214
  C        16.7626915510        9.6944536999        8.3888272266
  C        18.2175221866        9.6371070360        8.6031125345
  C        19.1695474493        9.6414664987        7.5221582849
  C        18.6541070854        9.6825350115        6.1927652890
  C        15.7888384739        9.3570410709        9.4022144143
  C        14.3639200588        9.3543855724        9.0882897419
  C        13.8935953872        9.9653358910        7.8255016318
  C        14.8094825914        9.6223330379        6.6427953968
  C        13.5519399422        8.9369735699       10.1303124378
  C        12.0400579013        8.8310784175        9.9660294680
  C        11.7143458053        9.8873735649        8.9097474841
  C        12.4332929229        9.5439305854        7.5496269169
  C        11.4515019109        7.4767328716        9.5738823505
  C        10.5159086207        7.3633457419        8.5466991686
  C         9.6986807726        8.6149338107        8.2305508101
  C        10.2069889492        9.9561145190        8.6677260226
  N         9.3242090768       10.5560756739        9.7762284230
  C         9.8018630213       11.8172282840       10.3962730676
  O        11.4397293696        9.2858741387       11.2300077080
  O        11.6835825473        6.4821595940       10.3731628632
  C         9.9531116347        6.0186048549        8.3944634466
  O         9.8702898568        5.3327170307        9.4165258719
  O         8.6990812571        8.5192703195        7.5301804781
  O        13.9866932123        8.6437810803       11.3258358852
  O        14.5158390695        8.2230946485        6.1978382812
  O        16.2762808702        9.0455451738       10.5638436160
  O        18.6886392266        9.6855653544        9.8515651626
  N         9.3875906040        5.6871168753        7.2061597655
  C         7.8770192864       10.6632725977        9.3012136078
  H        16.8414792461        9.5965774541        4.9549719945
  H        19.4220209920        9.7129208925        5.3690547990
  H        10.0114984815       10.5930187214        7.8435584270
  H        15.3225182034        7.7337525199        6.1662405926
  H        13.9159934190       11.1064502424        7.9452892770
  H        11.9649860920       10.1385770066        6.7390379319
  H        12.4859379233        8.4567323685        7.2976202853
  H        17.8149491788        9.5033919398       10.4750630906
  H        15.1251580752        8.7221493218       11.2692187355
  H         7.3710601760        9.6856805578        9.3205055148
  H         7.3454143466       11.3400317422        9.9013424311
  H         8.0190664584       10.8579725877        8.2282069042
  H        10.7645741547       11.6123595855       10.8263955378
  H         9.9399546803       12.6610409622        9.6921095586
  H         9.1736058797       12.1015735760       11.2592315740
  H         8.7975462788        4.8231947144        7.2492504464
  H         9.0110258151        6.4677940265        6.5569345362
  H        11.8671304490        8.7183030665       11.9329389372
  H        12.1055581786       10.8459986324        9.2307641062
  C        14.4743353436       10.5940971124        5.4342206110
  H        20.2380737921        9.5981178474        7.7842289424
  H        10.9291204474        5.8525685357       10.1671040686
  H        14.9361414212       10.2473883775        4.5278036645
  H        13.4058839961       10.7505034999        5.2993542841
  H        14.8855053921       11.4804669882        5.6593664717
  H         9.2310747393        9.8901163440       10.5328796612
      57
 i =      756, time =      378.000, E =      -287.9404209025
  C        17.2724757674        9.6493166885        5.9459529350
  C        16.3314972263        9.6652378246        7.0073650032
  C        16.7633392321        9.6921557501        8.3886179545
  C        18.2146431494        9.6373607729        8.5990761767
  C        19.1678090577        9.6407395471        7.5244633621
  C        18.6561312642        9.6812911650        6.1915519497
  C        15.7890078597        9.3597693367        9.3973169552
  C        14.3626944476        9.3571118529        9.0885396685
  C        13.8934961397        9.9688695265        7.8256053374
  C        14.8122394473        9.6206859986        6.6418225572
  C        13.5543909842        8.9354571107       10.1288746676
  C        12.0427435351        8.8298360770        9.9680247793
  C        11.7162826656        9.8893533891        8.9088006119
  C        12.4355057008        9.5440657006        7.5512593489
  C        11.4502850719        7.4782031627        9.5758282907
  C        10.5153091993        7.3638392377        8.5490644603
  C         9.6993052256        8.6168399598        8.2301894495
  C        10.2059555404        9.9552909627        8.6693684362
  N         9.3244783772       10.5544305225        9.7766979457
  C         9.8031623300       11.8186344059       10.3943414741
  O        11.4418784991        9.2889431894       11.2327677269
  O        11.6823924071        6.4821686227       10.3717966546
  C         9.9543584519        6.0204954783        8.3973161330
  O         9.8680515473        5.3330862805        9.4151971778
  O         8.6992234438        8.5205832300        7.5325306821
  O        13.9870921633        8.6450383826       11.3269082548
  O        14.5149420644        8.2242109039        6.2000291676
  O        16.2748037933        9.0465669967       10.5650291256
  O        18.6844255739        9.6839772277        9.8514874869
  N         9.3901236074        5.6878770816        7.2018204825
  C         7.8774812529       10.6586039788        9.3000680194
  H        16.8423469903        9.6064366833        4.9581157746
  H        19.4251400173        9.7132230768        5.3630727615
  H        10.0187405205       10.5836673350        7.8427033038
  H        15.3257408167        7.7257271457        6.1619989652
  H        13.9132924240       11.1105137083        7.9416150911
  H        11.9691117435       10.1294542828        6.7278465342
  H        12.4808602816        8.4438952286        7.2929793736
  H        17.8138088975        9.5056304542       10.4741530750
  H        15.1304216531        8.7199215188       11.2622903824
  H         7.3794264743        9.6784483028        9.3081891187
  H         7.3422092235       11.3303880389        9.9057550939
  H         8.0137714471       10.8651029697        8.2314348567
  H        10.7658109532       11.6125463803       10.8156068558
  H         9.9516568798       12.6551804481        9.6977977776
  H         9.1785673597       12.0992005445       11.2561405539
  H         8.7989554196        4.8218016655        7.2372624084
  H         9.0331479467        6.4539186835        6.5393114917
  H        11.8607846548        8.7209551249       11.9292454679
  H        12.1104592175       10.8463534776        9.2267953232
  C        14.4714894851       10.5938782688        5.4297836854
  H        20.2367516863        9.5930756338        7.7813258414
  H        10.9133718697        5.8498627145       10.1702089495
  H        14.9433689352       10.2567562281        4.5253921177
  H        13.4004134801       10.7457575639        5.3057289299
  H        14.8871253011       11.4855890428        5.6573051357
  H         9.2412244675        9.8847464802       10.5211411127
      57
 i =      757, time =      378.500, E =      -287.9447347606
  C        17.2702472638        9.6492964917        5.9448074663
  C        16.3331488485        9.6651261441        7.0048796936
  C        16.7641106218        9.6896943080        8.3879498172
  C        18.2117182655        9.6377279929        8.5950184101
  C        19.1657390738        9.6400349046        7.5266950510
  C        18.6584705540        9.6800000632        6.1904644032
  C        15.7893020111        9.3626108249        9.3923506923
  C        14.3617450757        9.3597899641        9.0890928520
  C        13.8933812744        9.9725727074        7.8255268531
  C        14.8151223247        9.6189468411        6.6405808380
  C        13.5568109488        8.9338418233       10.1273538497
  C        12.0454556521        8.8288430244        9.9700584873
  C        11.7180102492        9.8911430828        8.9077301083
  C        12.4377991327        9.5441908464        7.5529893985
  C        11.4489907865        7.4798441162        9.5778108782
  C        10.5146818549        7.3648892302        8.5510021839
  C         9.7001213866        8.6180865866        8.2300864135
  C        10.2050689730        9.9544767286        8.6712254259
  N         9.3245668660       10.5527937829        9.7771428540
  C         9.8045466543       11.8201382954       10.3924716221
  O        11.4440317474        9.2918327693       11.2355054383
  O        11.6815114769        6.4822982215       10.3706086827
  C         9.9557673941        6.0225103042        8.3998647057
  O         9.8654816094        5.3332366006        9.4140579541
  O         8.6991480701        8.5219773413        7.5347874798
  O        13.9876881161        8.6461968775       11.3280491742
  O        14.5138459501        8.2255297002        6.2022684680
  O        16.2732090445        9.0475652085       10.5663035726
  O        18.6799663690        9.6822754273        9.8516111080
  N         9.3924475477        5.6886293073        7.1973816468
  C         7.8781662118       10.6536786114        9.2985795741
  H        16.8439990496        9.6164493029        4.9602345075
  H        19.4255844452        9.7132851150        5.3589464428
  H        10.0254360213       10.5769381080        7.8390634744
  H        15.3310877285        7.7168790985        6.1578613279
  H        13.9109222990       11.1117612640        7.9375281914
  H        11.9739359123       10.1194067708        6.7174066103
  H        12.4747447903        8.4339327948        7.2888928846
  H        17.8169058391        9.5083437083       10.4703405446
  H        15.1338033974        8.7182324788       11.2548096085
  H         7.3885415861        9.6712425540        9.2965473189
  H         7.3374952187       11.3238193915        9.9115725738
  H         8.0064989550       10.8738905697        8.2350162055
  H        10.7690259739       11.6121028312       10.8056816243
  H         9.9620381025       12.6486289634        9.7029851377
  H         9.1828722936       12.0967045716       11.2519977785
  H         8.8019305695        4.8225914397        7.2249468914
  H         9.0573407385        6.4370899460        6.5250037867
  H        11.8539498571        8.7246624340       11.9248498922
  H        12.1153630755       10.8476447670        9.2234762892
  C        14.4685093781       10.5930335436        5.4255438213
  H        20.2342663655        9.5883423860        7.7778964015
  H        10.8960776174        5.8443728922       10.1731576973
  H        14.9504968486       10.2651148252        4.5214444436
  H        13.3946116759       10.7403012088        5.3116402034
  H        14.8921518852       11.4988806193        5.6571341934
  H         9.2530972438        9.8775831745       10.5117440534
      57
 i =      758, time =      379.000, E =      -287.9499606361
  C        17.2679366895        9.6493154127        5.9439079593
  C        16.3347669491        9.6651028737        7.0023749566
  C        16.7649989923        9.6870817095        8.3867933804
  C        18.2087592349        9.6382018069        8.5909955283
  C        19.1633492311        9.6393506093        7.5288058973
  C        18.6610884891        9.6786644621        6.1895049052
  C        15.7897131063        9.3655407970        9.3873871124
  C        14.3610963294        9.3624297310        9.0899207633
  C        13.8932587235        9.9764118648        7.8252571419
  C        14.8181134820        9.6171364030        6.6390728316
  C        13.5591815436        8.9321259257       10.1257907587
  C        12.0481827397        8.8281221289        9.9721123716
  C        11.7195235092        9.8927281822        8.9065512604
  C        12.4401548542        9.5442538327        7.5547711325
  C        11.4476262629        7.4816388330        9.5798370575
  C        10.5140263138        7.3665009041        8.5525026976
  C         9.7011231672        8.6186631988        8.2302522537
  C        10.2043533100        9.9536835060        8.6732814314
  N         9.3244863636       10.5511936573        9.7775163745
  C         9.8060207529       11.8216710339       10.3906803251
  O        11.4461603152        9.2945613525       11.2381642147
  O        11.6808918588        6.4825116336       10.3695950528
  C         9.9573238369        6.0246490823        8.4020344309
  O         9.8625723403        5.3331586791        9.4131293694
  O         8.6988516432        8.5234481886        7.5369433382
  O        13.9884796089        8.6472537089       11.3292387700
  O        14.5126258717        8.2269967857        6.2045456644
  O        16.2714875232        9.0485484176       10.5676314942
  O        18.6752852809        9.6804669646        9.8519062746
  N         9.3946074665        5.6893300308        7.1929133621
  C         7.8790492561       10.6485409435        9.2968023375
  H        16.8462485364        9.6265536957        4.9609479987
  H        19.4233542173        9.7130952775        5.3567804387
  H        10.0314922754       10.5729192990        7.8326586638
  H        15.3373761741        7.7079782544        6.1538872908
  H        13.9089066353       11.1103400538        7.9330746510
  H        11.9794512240       10.1084759034        6.7079722951
  H        12.4677536116        8.4274776061        7.2856279155
  H        17.8239574888        9.5114583787       10.4638390683
  H        15.1354152651        8.7171418938       11.2468745454
  H         7.3982883532        9.6639873950        9.2856246438
  H         7.3315319886       11.3198617335        9.9185240892
  H         7.9974192519       10.8843306730        8.2387400104
  H        10.7742671223       11.6109666887       10.7967860872
  H         9.9710336956       12.6419489468        9.7071312218
  H         9.1863824800       12.0942165449       11.2470700133
  H         8.8064817283        4.8255269644        7.2123861729
  H         9.0832374916        6.4180789544        6.5135405943
  H        11.8470256778        8.7288929992       11.9204526033
  H        12.1202145677       10.8498702238        9.2208391701
  C        14.4654764043       10.5917033131        5.4215489451
  H        20.2307125733        9.5839367542        7.7740686524
  H        10.8779283054        5.8367460149       10.1759835583
  H        14.9573572417       10.2724396910        4.5160223798
  H        13.3886368752       10.7341764887        5.3169711726
  H        14.8996702944       11.5185870817        5.6584610169
  H         9.2665376098        9.8684490329       10.5051624145
      57
 i =      759, time =      379.500, E =      -287.9545265926
  C        17.2656082760        9.6493787780        5.9432656716
  C        16.3363345110        9.6651636840        6.9998662754
  C        16.7659974780        9.6843301555        8.3851237279
  C        18.2057754806        9.6387748594        8.5870585208
  C        19.1606496367        9.6386849910        7.5307515157
  C        18.6639323674        9.6772864683        6.1886854804
  C        15.7902341472        9.3685339949        9.3824992684
  C        14.3607687349        9.3650426787        9.0909911314
  C        13.8931382102        9.9803405770        7.8247893983
  C        14.8211947852        9.6152760522        6.6373035141
  C        13.5614862826        8.9303081922       10.1242254057
  C        12.0509140710        8.8276930608        9.9741690837
  C        11.7208228085        9.8941056590        8.9052825768
  C        12.4425558806        9.5442179330        7.5565676442
  C        11.4461998091        7.4835670411        9.5819167998
  C        10.5133428800        7.3686719440        8.5535619434
  C         9.7022986269        8.6185681847        8.2306908291
  C        10.2038245954        9.9529390486        8.6754939600
  N         9.3242492562       10.5496399259        9.7777924447
  C         9.8076018495       11.8231600601       10.3889868421
  O        11.4482354014        9.2971556795       11.2406842344
  O        11.6804850828        6.4827749262       10.3687498062
  C         9.9590126432        6.0269106490        8.4037600591
  O         9.8593175638        5.3328473191        9.4124275344
  O         8.6983349078        8.5249902273        7.5389938725
  O        13.9894619326        8.6482063645       11.3304573632
  O        14.5113578899        8.2285562669        6.2068489243
  O        16.2696296564        9.0495260099       10.5689755410
  O        18.6704203201        9.6785625927        9.8523341823
  N         9.3966626818        5.6899324022        7.1885034211
  C         7.8800923525       10.6432505841        9.2948078223
  H        16.8489412864        9.6367005395        4.9599849800
  H        19.4186060422        9.7126483233        5.3565239906
  H        10.0368838275       10.5714499779        7.8238175156
  H        15.3434195101        7.6998029952        6.1501486444
  H        13.9072644473       11.1065635971        7.9283144506
  H        11.9856123461       10.0967558020        6.6997320722
  H        12.4600663963        8.4249108799        7.2833986213
  H        17.8344727875        9.5148711541       10.4550474684
  H        15.1354129917        8.7166972277       11.2385998006
  H         7.4085350889        9.6566024326        9.2754495481
  H         7.3247283729       11.3178510613        9.9261775439
  H         7.9867281549       10.8963999689        8.2423937235
  H        10.7813919251       11.6091301360       10.7890009541
  H         9.9786153747       12.6357028485        9.7097108691
  H         9.1889633542       12.0918705548       11.2416474472
  H         8.8124872856        4.8303706568        7.1996675117
  H         9.1103967345        6.3979107048        6.5041601565
  H        11.8404414977        8.7330475687       11.9168165691
  H        12.1249253657       10.8529331190        9.2188786398
  C        14.4624930039       10.5900658085        5.4178442067
  H        20.2262474831        9.5798710450        7.7699850921
  H        10.8595864763        5.8276333626       10.1786797422
  H        14.9637416878       10.2787724358        4.5093152132
  H        13.3826632866       10.7274377833        5.3216227742
  H        14.9085268592       11.5424338068        5.6607435359
  H         9.2813960823        9.8574248386       10.5015655923
      57
 i =      760, time =      380.000, E =      -287.9573577097
  C        17.2633188002        9.6494914925        5.9428773090
  C        16.3378375775        9.6653037667        6.9973618455
  C        16.7671008393        9.6814458982        8.3829170408
  C        18.2027688491        9.6394406836        8.5832459669
  C        19.1576436643        9.6380353256        7.5324944785
  C        18.6669410339        9.6758647250        6.1880264715
  C        15.7908599741        9.3715714969        9.3777499821
  C        14.3607784915        9.3676468347        9.0922712955
  C        13.8930307394        9.9843082870        7.8241176935
  C        14.8243537716        9.6133836517        6.6352758384
  C        13.5637152571        8.9283843633       10.1226934875
  C        12.0536451616        8.8275716050        9.9762162627
  C        11.7219158723        9.8952852572        8.9039424213
  C        12.4449920027        9.5440612437        7.5583553382
  C        11.4447176060        7.4856104347        9.5840663674
  C        10.5126311404        7.3713979956        8.5541828390
  C         9.7036333484        8.6178072888        8.2314007585
  C        10.2034915535        9.9522815679        8.6778023101
  N         9.3238682368       10.5481198197        9.7779670831
  C         9.8093215834       11.8245381044       10.3874069334
  O        11.4502353394        9.2996515165       11.2430137360
  O        11.6802457046        6.4830604830       10.3680645379
  C         9.9608212152        6.0292963509        8.4049896177
  O         9.8557065298        5.3323012813        9.4119620280
  O         8.6976011675        8.5266001707        7.5409417327
  O        13.9906300784        8.6490543886       11.3316881863
  O        14.5101072059        8.2301601270        6.2091706395
  O        16.2676221161        9.0505088942       10.5703004415
  O        18.6654160224        9.6765732481        9.8528461080
  N         9.3986876989        5.6903896235        7.1842473417
  C         7.8812520148       10.6378639281        9.2926714145
  H        16.8519774399        9.6468711393        4.9572128691
  H        19.4116324229        9.7119444882        5.3579771903
  H        10.0416463910       10.5721645878        7.8131061218
  H        15.3481859036        7.6930291339        6.1467112874
  H        13.9060072845       11.1008932044        7.9233091521
  H        11.9923502833       10.0843678078        6.6927887992
  H        12.4518575596        8.4263701822        7.2823626748
  H        17.8477356967        9.5184481971       10.4445537042
  H        15.1339770040        8.7169321287       11.2300998090
  H         7.4191645395        9.6489967970        9.2660128429
  H         7.3175619436       11.3170135487        9.9340316497
  H         7.9746156119       10.9100769149        8.2457993384
  H        10.7901019761       11.6066341820       10.7823146262
  H         9.9847947900       12.6303861801        9.7102635155
  H         9.1904988445       12.0897924958       11.2360110132
  H         8.8197171879        4.8367106700        7.1868543239
  H         9.1383896166        6.3777737044        6.4958143699
  H        11.8345954008        8.7365374009       11.9146752248
  H        12.1293887770       10.8566625365        9.2175532669
  C        14.4596588104       10.5882969028        5.4144573379
  H        20.2210676768        9.5761439719        7.7657890480
  H        10.8415871720        5.8176113803       10.1811974614
  H        14.9694220231       10.2842181083        4.5016018530
  H        13.3768604276       10.7201342347        5.3255218842
  H        14.9175645196       11.5681278950        5.6634155118
  H         9.2975512144        9.8448352333       10.5008126966
      57
 i =      761, time =      380.500, E =      -287.9580241529
  C        17.2611091698        9.6496590727        5.9427240414
  C        16.3392694761        9.6655189733        6.9948548973
  C        16.7683090774        9.6784192526        8.3801405099
  C        18.1997242215        9.6401964355        8.5795732790
  C        19.1543173283        9.6373959198        7.5340086496
  C        18.6700565452        9.6743897502        6.1875558515
  C        15.7915905843        9.3746507237        9.3731769725
  C        14.3611400503        9.3702741698        9.0937347835
  C        13.8929484448        9.9882731451        7.8232332642
  C        14.8275938304        9.6114675451        6.6329822940
  C        13.5658713072        8.9263408948       10.1212206562
  C        12.0563858201        8.8277714106        9.9782529889
  C        11.7228186462        9.8962900659        8.9025438835
  C        12.4474679263        9.5437753945        7.5601298990
  C        11.4431789999        7.4877605635        9.5863147531
  C        10.5118881630        7.3746850352        8.5543739264
  C         9.7051155587        8.6163867737        8.2323800113
  C        10.2033573380        9.9517533297        8.6801422551
  N         9.3233553489       10.5465952620        9.7780558982
  C         9.8112296105       11.8257522372       10.3859453972
  O        11.4521546336        9.3020945633       11.2451216458
  O        11.6801333844        6.4833492613       10.3675276721
  C         9.9627457487        6.0318168824        8.4056867548
  O         9.8517118801        5.3315206951        9.4117354930
  O         8.6966524506        8.5282823937        7.5428014178
  O        13.9919837708        8.6498010207       11.3329216565
  O        14.5089191158        8.2317772767        6.2115155443
  O        16.2654408796        9.0515129405       10.5715777116
  O        18.6603110610        9.6745040447        9.8533824284
  N         9.4007741555        5.6906604607        7.1802319486
  C         7.8824891260       10.6324106396        9.2904560079
  H        16.8553319434        9.6571045741        4.9526368631
  H        19.4028185701        9.7109856580        5.3608094627
  H        10.0458680492       10.5745728593        7.8012057302
  H        15.3508869141        7.6881616264        6.1436169766
  H        13.9051383574       11.0938983664        7.9181025214
  H        11.9995980418       10.0714174380        6.6871437801
  H        12.4432627725        8.4317846980        7.2826253235
  H        17.8627856177        9.5220211438       10.4331351172
  H        15.1313025374        8.7178734072       11.2214579659
  H         7.4301156381        9.6410533628        9.2572431732
  H         7.3104924172       11.3165531501        9.9416121213
  H         7.9612118577       10.9253867112        8.2488516167
  H        10.8000123966       11.6035517889       10.7766244039
  H         9.9896176275       12.6263604261        9.7084286260
  H         9.1909015197       12.0880893402       11.2303903466
  H         8.8278686745        4.8439990446        7.1739417502
  H         9.1669517379        6.3588760464        6.4872109488
  H        11.8297836000        8.7388785634       11.9146308674
  H        12.1334985715       10.8608468407        9.2167916746
  C        14.4570510117       10.5865410167        5.4113870533
  H        20.2153739218        9.5727326443        7.7616063308
  H        10.8242668325        5.8071209166       10.1834590378
  H        14.9741751680       10.2889373853        4.4931896887
  H        13.3713689003       10.7122793561        5.3286264324
  H        14.9257929736       11.5937326333        5.6659774339
  H         9.3149547246        9.8311725310       10.5025074685
      57
 i =      762, time =      381.000, E =      -287.9567633047
  C        17.2590579712        9.6498840918        5.9427759544
  C        16.3405956229        9.6658008543        6.9923846583
  C        16.7695974759        9.6752980761        8.3768191646
  C        18.1966843101        9.6410246280        8.5761239922
  C        19.1507209854        9.6367736785        7.5352415802
  C        18.6731500608        9.6728798838        6.1873206629
  C        15.7924135669        9.3777108738        9.3689030535
  C        14.3618584412        9.3729060679        9.0953268333
  C        13.8929066373        9.9921064694        7.8221453853
  C        14.8308550823        9.6095733642        6.6304599548
  C        13.5679172180        8.9242048044       10.1198584731
  C        12.0590927950        8.8283000961        9.9802401753
  C        11.7235316843        9.8971293619        8.9011281040
  C        12.4499430539        9.5433725642        7.5618630435
  C        11.4416135232        7.4899678366        9.5886480654
  C        10.5111269519        7.3784707543        8.5541435095
  C         9.7067011317        8.6143462506        8.2336030269
  C        10.2034248926        9.9514080134        8.6823969128
  N         9.3227353263       10.5450453079        9.7780860725
  C         9.8133436916       11.8267389346       10.3846289496
  O        11.4539598177        9.3044745744       11.2469517384
  O        11.6801165879        6.4836235631       10.3671381435
  C         9.9647440200        6.0344302893        8.4058124689
  O         9.8473870960        5.3305258806        9.4117497148
  O         8.6955116759        8.5300079878        7.5445534642
  O        13.9934954163        8.6504345402       11.3341252681
  O        14.5078458751        8.2333559678        6.2138442291
  O        16.2631047085        9.0525329164       10.5727552393
  O        18.6552644367        9.6724045108        9.8538573153
  N         9.4029737948        5.6907110207        7.1766239792
  C         7.8837428935       10.6270220058        9.2882587958
  H        16.8589727161        9.6672425673        4.9465077425
  H        19.3928396945        9.7097977887        5.3645035851
  H        10.0495656347       10.5780755937        7.7891099024
  H        15.3509415194        7.6856310681        6.1409523198
  H        13.9046751230       11.0864045161        7.9128444967
  H        12.0071177708       10.0583055640        6.6828395456
  H        12.4345833680        8.4407548721        7.2842357618
  H        17.8780094762        9.5252908171       10.4220562102
  H        15.1276514475        8.7195194601       11.2129382642
  H         7.4411222694        9.6328314683        9.2492235650
  H         7.3040856044       11.3157265581        9.9483422730
  H         7.9469072987       10.9420227872        8.2514668119
  H        10.8104584699       11.6000525454       10.7718972490
  H         9.9930273559       12.6239072856        9.7040247662
  H         9.1901124838       12.0868860452       11.2250790674
  H         8.8363903225        4.8514074129        7.1611665029
  H         9.1953576966        6.3427583143        6.4771677277
  H        11.8262680001        8.7397186974       11.9170595805
  H        12.1370571601       10.8651551425        9.2165201992
  C        14.4547828032       10.5849448753        5.4086793179
  H        20.2094912803        9.5696780543        7.7576427266
  H        10.8081839550        5.7967133840       10.1853096400
  H        14.9776809336       10.2930107739        4.4845829277
  H        13.3664285354       10.7040381236        5.3308458993
  H        14.9322486485       11.6171715830        5.6679709426
  H         9.3331984890        9.8173549440       10.5060448509
      57
 i =      763, time =      381.500, E =      -287.9544357282
  C        17.2572120976        9.6501708355        5.9429871592
  C        16.3417984046        9.6661425693        6.9899597679
  C        16.7709517694        9.6720971858        8.3729589808
  C        18.1936577532        9.6419152634        8.5729364715
  C        19.1468734040        9.6361684267        7.5361642597
  C        18.6761205772        9.6713371881        6.1873675248
  C        15.7933253106        9.3807268336        9.3649922831
  C        14.3629354176        9.3755522643        9.0970085503
  C        13.8929202821        9.9957183281        7.8208571784
  C        14.8341122381        9.6077250091        6.6277235909
  C        13.5698422469        8.9219832637       10.1186368886
  C        12.0617534069        8.8291608922        9.9821624654
  C        11.7240688766        9.8978284349        8.8997211818
  C        12.4524066430        9.5428786026        7.5635565299
  C        11.4400343831        7.4922069239        9.5910754871
  C        10.5103545903        7.3827180594        8.5535107114
  C         9.7083574286        8.6117224319        8.2350479786
  C        10.2036919141        9.9512865970        8.6844769777
  N         9.3220318715       10.5434278203        9.7780925350
  C         9.8156999144       11.8274680834       10.3834580482
  O        11.4556504307        9.3067959571       11.2484942236
  O        11.6801677718        6.4838754154       10.3668873403
  C         9.9667926721        6.0371168573        8.4053535515
  O         9.8427495430        5.3293366232        9.4119960839
  O         8.6941961354        8.5317654456        7.5462017309
  O        13.9951494398        8.6509522290       11.3352818720
  O        14.5069085623        8.2348741476        6.2161451095
  O        16.2606114136        9.0535749419       10.5737982079
  O        18.6503958855        9.6703047264        9.8541777909
  N         9.4053517007        5.6905374841        7.1735262718
  C         7.8849707224       10.6217613370        9.2861385178
  H        16.8629479148        9.6772361675        4.9391784943
  H        19.3823754342        9.7084035478        5.3684597349
  H        10.0528030582       10.5820945393        7.7776720070
  H        15.3481001611        7.6856070302        6.1387439583
  H        13.9046181231       11.0792409136        7.9076294826
  H        12.0147239208       10.0453269596        6.6797793482
  H        12.4260197781        8.4526809256        7.2871771687
  H        17.8916494100        9.5279475984       10.4126679099
  H        15.1232789486        8.7218610838       11.2047183921
  H         7.4520495225        9.6243371985        9.2419179991
  H         7.2987521122       11.3138847460        9.9538281116
  H         7.9319526679       10.9597900952        8.2536924652
  H        10.8208491911       11.5963005363       10.7680072685
  H         9.9950187774       12.6230588867        9.6970518470
  H         9.1881386932       12.0862618611       11.2202411762
  H         8.8447653948        4.8581090159        7.1486088200
  H         9.2233472366        6.3304630208        6.4646091420
  H        11.8240829089        8.7389867384       11.9220110853
  H        12.1399195899       10.8692914693        9.2166431904
  C        14.4529178968       10.5836013712        5.4063325974
  H        20.2036762332        9.5669789126        7.7540478185
  H        10.7935824838        5.7867314056       10.1866033099
  H        14.9797031938       10.2965710619        4.4761900447
  H        13.3621956875       10.6954902581        5.3321458255
  H        14.9362829848       11.6370743724        5.6690747084
  H         9.3520279299        9.8042082368       10.5107466737
      57
 i =      764, time =      382.000, E =      -287.9521023431
  C        17.2555793959        9.6505298612        5.9433072931
  C        16.3428824275        9.6665438370        6.9875408941
  C        16.7723804928        9.6687706100        8.3684982363
  C        18.1905964117        9.6428750550        8.5699887710
  C        19.1427242965        9.6355688075        7.5367680211
  C        18.6789192424        9.6697346179        6.1877487077
  C        15.7943413405        9.3837316752        9.3614295484
  C        14.3643909299        9.3782709031        9.0987745706
  C        13.8930058803        9.9990837671        7.8193484998
  C        14.8373999565        9.6059119851        6.6247366855
  C        13.5716730482        8.9196435737       10.1175593068
  C        12.0644039677        8.8303714234        9.9840413234
  C        11.7244537967        9.8984262113        8.8983225944
  C        12.4548964870        9.5423265290        7.5652533429
  C        11.4384254439        7.4944962588        9.5936503165
  C        10.5095663228        7.3874649301        8.5524854192
  C         9.7100795655        8.6085074859        8.2367165921
  C        10.2041607395        9.9514202063        8.6863378317
  N         9.3212588701       10.5416716447        9.7781107516
  C         9.8183742759       11.8279413863       10.3824024917
  O        11.4572677182        9.3090914970       11.2497882496
  O        11.6802660207        6.4841066837       10.3667623904
  C         9.9689049144        6.0399023226        8.4042980449
  O         9.8377335779        5.3279556380        9.4124664017
  O         8.6927003273        8.5335753786        7.5477820077
  O        13.9969608169        8.6513601143       11.3363971691
  O        14.5060936849        8.2363499769        6.2184517347
  O        16.2579135985        9.0546655983       10.5746937775
  O        18.6457412058        9.6681956921        9.8542504278
  N         9.4080033236        5.6901664095        7.1709510388
  C         7.8861589162       10.6165855009        9.2840984257
  H        16.8674130923        9.6872144119        4.9309648123
  H        19.3719563901        9.7068017618        5.3720885417
  H        10.0556895035       10.5861788145        7.7674607132
  H        15.3423321177        7.6880757981        6.1369525313
  H        13.9049654701       11.0731212311        7.9024511499
  H        12.0223536313       10.0325613148        6.6777575186
  H        12.4175999249        8.4669689602        7.2914345242
  H        17.9020615012        9.5297060373       10.4062333413
  H        15.1183592961        8.7249243914       11.1968326733
  H         7.4629795129        9.6154546161        9.2351440330
  H         7.2947170628       11.3104597476        9.9578855387
  H         7.9163133957       10.9787823686        8.2557109869
  H        10.8308035141       11.5924012926       10.7647555043
  H         9.9955971107       12.6236423945        9.6875533466
  H         9.1850052207       12.0862604567       11.2158715499
  H         8.8526347491        4.8634041715        7.1361010229
  H         9.2513699420        6.3223397904        6.4486655589
  H        11.8230607771        8.7368528514       11.9293138173
  H        12.1420033518       10.8730491783        9.2170678733
  C        14.4514704021       10.5825508229        5.4042966901
  H        20.1980482086        9.5645856362        7.7508923991
  H        10.7803414567        5.7772507470       10.1872076059
  H        14.9800738205       10.2997961165        4.4682287345
  H        13.3587269997       10.6865502321        5.3325243867
  H        14.9374995106       11.6527886034        5.6690790015
  H         9.3715122283        9.7922880511       10.5160345958
      57
 i =      765, time =      382.500, E =      -287.9508747265
  C        17.2542218259        9.6509613662        5.9436713100
  C        16.3438141094        9.6669915803        6.9851678309
  C        16.7738415276        9.6653828431        8.3635246856
  C        18.1875554649        9.6438789089        8.5673614583
  C        19.1383650753        9.6349838483        7.5370236799
  C        18.6814016506        9.6680987817        6.1885069568
  C        15.7954460110        9.3866583942        9.3583171490
  C        14.3661977259        9.3810275814        9.1005628262
  C        13.8931791157       10.0020643179        7.8176490846
  C        14.8406406889        9.6041857252        6.6215611753
  C        13.5733748612        8.9172328177       10.1166637810
  C        12.0669898157        8.8319105630        9.9858348832
  C        11.7246943796        9.8989392631        8.8969786861
  C        12.4573686942        9.5417844570        7.5669477163
  C        11.4368252197        7.4967787934        9.5963388244
  C        10.5087867007        7.3925890502        8.5511106490
  C         9.7118020526        8.6048009553        8.2385536573
  C        10.2048196615        9.9518288390        8.6878782916
  N         9.3204588418       10.5397690211        9.7781722325
  C         9.8213476879       11.8281585319       10.3814610399
  O        11.4588052038        9.3113031083       11.2508433293
  O        11.6803917770        6.4843153258       10.3667562327
  C         9.9710209210        6.0427144222        8.4026727664
  O         9.8324434494        5.3264353421        9.4131347637
  O         8.6910690666        8.5353968906        7.5492764410
  O        13.9988846372        8.6516482803       11.3374397318
  O        14.5053996580        8.2377630771        6.2207220384
  O        16.2550546070        9.0557956983       10.5753999862
  O        18.6414836014        9.6661359881        9.8539847655
  N         9.4109198484        5.6896700707        7.1689575830
  C         7.8872592994       10.6116192851        9.2821963636
  H        16.8723935971        9.6969577237        4.9225115822
  H        19.3624623368        9.7050428057        5.3746657551
  H        10.0582137727       10.5898155618        7.7592971587
  H        15.3340412419        7.6927823375        6.1355748594
  H        13.9057064019       11.0689281926        7.8974709666
  H        12.0296717721       10.0205429539        6.6766061409
  H        12.4096212240        8.4823487229        7.2968082386
  H        17.9073887970        9.5302419944       10.4041153899
  H        15.1132220353        8.7286312356       11.1895954864
  H         7.4736361568        9.6064032219        9.2289456301
  H         7.2922641287       11.3051027613        9.9602918752
  H         7.9004751307       10.9984162055        8.2577146842
  H        10.8396487806       11.5885931683       10.7620719432
  H         9.9947102463       12.6253149326        9.6760257392
  H         9.1808906137       12.0869070715       11.2120345645
  H         8.8594301021        4.8664942090        7.1238887317
  H         9.2791026953        6.3184778758        6.4295894935
  H        11.8229515242        8.7337618235       11.9383052971
  H        12.1431640809       10.8761206717        9.2176970066
  C        14.4504952700       10.5818509076        5.4025920134
  H        20.1928741424        9.5625365982        7.7483439052
  H        10.7687319309        5.7686095445       10.1869598685
  H        14.9786371918       10.3027218702        4.4611367791
  H        13.3561792945       10.6774251667        5.3319649777
  H        14.9355745825       11.6633638235        5.6678374235
  H         9.3910387219        9.7824854763       10.5212221037
      57
 i =      766, time =      383.000, E =      -287.9512896461
  C        17.2531558627        9.6514756447        5.9440217074
  C        16.3445881099        9.6674832444        6.9828146242
  C        16.7753264359        9.6619115535        8.3580162834
  C        18.1845110620        9.6449264677        8.5650586560
  C        19.1337855449        9.6344069835        7.5369220498
  C        18.6835040094        9.6664152656        6.1896868477
  C        15.7966518341        9.3895196691        9.3556568271
  C        14.3683635029        9.3838564927        9.1023598462
  C        13.8934588773       10.0046199346        7.8157513948
  C        14.8438408759        9.6025507446        6.6181820247
  C        13.5749620806        8.9147397428       10.1159561639
  C        12.0695238312        8.8337865833        9.9875507162
  C        11.7248072209        9.8993971045        8.8956985696
  C        12.4598458015        9.5413214920        7.5686843580
  C        11.4352306318        7.4990587810        9.5991720842
  C        10.5080230784        7.3980850599        8.5494071464
  C         9.7135013722        8.6006245423        8.2405434008
  C        10.2056687531        9.9525252721        8.6890566817
  N         9.3196567988       10.5376755750        9.7783027360
  C         9.8246585062       11.8281453680       10.3805989998
  O        11.4603025192        9.3134240369       11.2517134042
  O        11.6805314963        6.4845083694       10.3668584402
  C         9.9731323689        6.0455494042        8.4004856096
  O         9.8268583682        5.3247961271        9.4139832840
  O         8.6893098139        8.5372351759        7.5507087219
  O        14.0009225668        8.6518165604       11.3384083954
  O        14.5047868140        8.2391431734        6.2229763621
  O        16.2520097320        9.0569843879       10.5759015647
  O        18.6376468011        9.6641213481        9.8533210028
  N         9.4141429499        5.6891364223        7.1674897748
  C         7.8882607775       10.6068446089        9.2804233250
  H        16.8780273913        9.7064954810        4.9142647213
  H        19.3544262337        9.7031314577        5.3756359554
  H        10.0604194957       10.5926898117        7.7536029487
  H        15.3237531877        7.6993487618        6.1345280006
  H        13.9068370207       11.0672439459        7.8927023656
  H        12.0365371006       10.0094806859        6.6760801679
  H        12.4021394050        8.4977360020        7.3031588838
  H        17.9066446358        9.5293832379       10.4070327602
  H        15.1080619001        8.7329751654       11.1831202667
  H         7.4840381257        9.5972101480        9.2231842016
  H         7.2914746705       11.2975032929        9.9610493372
  H         7.8845210663       11.0185539581        8.2600034498
  H        10.8470534756       11.5850057431       10.7598240665
  H         9.9923114313       12.6276279942        9.6628441728
  H         9.1759509829       12.0882011780       11.2086015729
  H         8.8649248217        4.8669280728        7.1118897270
  H         9.3070395300        6.3181969049        6.4078707543
  H        11.8234019983        8.7302430307       11.9483344764
  H        12.1433368683       10.8783435607        9.2184566296
  C        14.4499981220       10.5815145913        5.4011867435
  H        20.1882144602        9.5608126870        7.7464684531
  H        10.7586257223        5.7608446294       10.1857199629
  H        14.9753031569       10.3054335096        4.4550731364
  H        13.3545891521       10.6680844589        5.3304700198
  H        14.9303412882       11.6684996106        5.6652691846
  H         9.4104785344        9.7752538442       10.5258639796
      57
 i =      767, time =      383.500, E =      -287.9532942318
  C        17.2524181356        9.6520729989        5.9442969040
  C        16.3451830949        9.6680062488        6.9805013060
  C        16.7767924229        9.6584061427        8.3520708102
  C        18.1815034541        9.6459954296        8.5631327735
  C        19.1290769737        9.6338436258        7.5364604658
  C        18.6851324581        9.6647056091        6.1912930818
  C        15.7979477262        9.3922702261        9.3534975656
  C        14.3708488145        9.3867306917        9.1041179131
  C        13.8938594206       10.0066749489        7.8136893054
  C        14.8469389565        9.6010459152        6.6146547923
  C        13.5764177455        8.9122073539       10.1154532621
  C        12.0719646222        8.8359673375        9.9891609876
  C        11.7248044796        9.8998157701        8.8945170010
  C        12.4622997683        9.5410270882        7.5704750625
  C        11.4336719273        7.5012952326        9.6021194193
  C        10.5073023692        7.4038275922        8.5474326450
  C         9.7151156433        8.5960914109        8.2426269496
  C        10.2066905525        9.9534974333        8.6898181336
  N         9.3188959841       10.5354007845        9.7785179023
  C         9.8282625921       11.8279371727       10.3797963156
  O        11.4617682403        9.3154002871       11.2524375932
  O        11.6806713047        6.4846909428       10.3670568249
  C         9.9751859395        6.0483411059        8.3977963947
  O         9.8210767022        5.3230948171        9.4149728679
  O         8.6874674220        8.5390563186        7.5520728608
  O        14.0030338942        8.6518602892       11.3392829682
  O        14.5042125504        8.2405022436        6.2251905547
  O        16.2488195386        9.0582259913       10.5761762268
  O        18.6342771612        9.6621784395        9.8522571051
  N         9.4176317636        5.6886708562        7.1664846697
  C         7.8891375348       10.6023343936        9.2787959790
  H        16.8843187785        9.7156503948        4.9068135730
  H        19.3484030518        9.7011038609        5.3745843337
  H        10.0622840587       10.5945236696        7.7507772187
  H        15.3124593012        7.7070880853        6.1337165659
  H        13.9083281982       11.0684638532        7.8882403016
  H        12.0426718153        9.9998048265        6.6759440801
  H        12.3953406579        8.5116172660        7.3101813002
  H        17.8997562375        9.5271327686       10.4149275351
  H        15.1031637894        8.7378534054       11.1776565212
  H         7.4939970750        9.5881267872        9.2178378972
  H         7.2923512310       11.2876321373        9.9602602064
  H         7.8688736486       11.0386027495        8.2628533365
  H        10.8526330525       11.5818279935       10.7579559256
  H         9.9884049117       12.6300216275        9.6487309674
  H         9.1704939568       12.0900931790       11.2054494806
  H         8.8689707556        4.8645392332        7.1002803168
  H         9.3350812339        6.3204410215        6.3849421055
  H        11.8240332344        8.7269465822       11.9584753545
  H        12.1424816983       10.8795673183        9.2192741850
  C        14.4499851111       10.5815477373        5.4000811905
  H        20.1841584749        9.5594368727        7.7453503599
  H        10.7500683441        5.7541095408       10.1833864844
  H        14.9701090438       10.3079223403        4.4502419738
  H        13.3539962937       10.6586856063        5.3280804268
  H        14.9218450050       11.6679945295        5.6614023435
  H         9.4292908071        9.7710514568       10.5295408381
      57
 i =      768, time =      384.000, E =      -287.9561882727
  C        17.2520223707        9.6527634927        5.9444486440
  C        16.3455932790        9.6685573881        6.9782005185
  C        16.7782216445        9.6548504905        8.3456892697
  C        18.1785166064        9.6470829886        8.5615912044
  C        19.1242508750        9.6332882988        7.5356408225
  C        18.6862530452        9.6629610193        6.1933290442
  C        15.7993462005        9.3949203583        9.3518285851
  C        14.3736516394        9.3896737841        9.1058264700
  C        13.8944009391       10.0082261617        7.8114636484
  C        14.8499326551        9.5996792352        6.6109724464
  C        13.5777569960        8.9096343169       10.1151542817
  C        12.0743171062        8.8384536101        9.9906707519
  C        11.7246985081        9.9002152612        8.8934431877
  C        12.4647489526        9.5409837223        7.5723628565
  C        11.4321491978        7.5034921419        9.6052004821
  C        10.5066405945        7.4097877466        8.5452172390
  C         9.7166131862        8.5912417699        8.2447797615
  C        10.2078830284        9.9547353473        8.6901431800
  N         9.3182050796       10.5329261215        9.7788278063
  C         9.8321623166       11.8275741239       10.3790153429
  O        11.4632362197        9.3172197580       11.2530688948
  O        11.6808019250        6.4848732760       10.3673409331
  C         9.9771655364        6.0510755124        8.3946301945
  O         9.8150958643        5.3213576455        9.4160762669
  O         8.6855541151        8.5408602864        7.5533898428
  O        14.0052160604        8.6517774814       11.3400629654
  O        14.5036098415        8.2418871822        6.2273851122
  O        16.2454702647        9.0595377282       10.5762155581
  O        18.6312910490        9.6602850997        9.8508261387
  N         9.4213926975        5.6883557114        7.1658298214
  C         7.8898895478       10.5980622800        9.2772887142
  H        16.8913484231        9.7244218556        4.9005256170
  H        19.3445895409        9.6989491249        5.3713554222
  H        10.0638080105       10.5951955745        7.7509570693
  H        15.3011678764        7.7152912084        6.1329918557
  H        13.9101687191       11.0726633463        7.8840692949
  H        12.0479476718        9.9917063815        6.6759735999
  H        12.3892451432        8.5227831803        7.3176794133
  H        17.8875657093        9.5236395375       10.4270372839
  H        15.0986931806        8.7432389166       11.1733240066
  H         7.5035293386        9.5792552277        9.2127739818
  H         7.2947805427       11.2754461627        9.9581605757
  H         7.8536623654       11.0583315649        8.2665716843
  H        10.8562623670       11.5791587688       10.7564020806
  H         9.9829696874       12.6319709147        9.6341853854
  H         9.1647709180       12.0925380395       11.2023444025
  H         8.8717436637        4.8595076272        7.0890309914
  H         9.3635818134        6.3239871745        6.3620721870
  H        11.8245058258        8.7244227371       11.9680216157
  H        12.1405969990       10.8797531100        9.2201119137
  C        14.4504418486       10.5819350210        5.3992517601
  H        20.1806367186        9.5584048360        7.7450139914
  H        10.7428870816        5.7483729723       10.1798563934
  H        14.9630966512       10.3101939221        4.4466424692
  H        13.3543762842       10.6492041022        5.3248196693
  H        14.9101422076       11.6619649224        5.6562743569
  H         9.4473067315        9.7700399978       10.5320507744
      57
 i =      769, time =      384.500, E =      -287.9592148906
  C        17.2519861141        9.6535466706        5.9444354082
  C        16.3458077028        9.6691253725        6.9759165171
  C        16.7795722827        9.6512819187        8.3389749140
  C        18.1755810673        9.6481698099        8.5604628089
  C        19.1193966690        9.6327439422        7.5344839777
  C        18.6868367155        9.6612003848        6.1957409434
  C        15.8008390586        9.3974418543        9.3506555846
  C        14.3767249157        9.3926623191        9.1074525698
  C        13.8950962917       10.0092721830        7.8091111680
  C        14.8527737566        9.5984793419        6.6071842220
  C        13.5789770539        8.9070605097       10.1150592323
  C        12.0765494435        8.8412071352        9.9920627989
  C        11.7245010738        9.9006043925        8.8925010847
  C        12.4671728773        9.5412647002        7.5743558371
  C        11.4306854831        7.5056222986        9.6083856309
  C        10.5060671305        7.4158409327        8.5428257498
  C         9.7179379115        8.5861936331        8.2469439429
  C        10.2092259075        9.9562002244        8.6900203632
  N         9.3176227709       10.5302813087        9.7792299882
  C         9.8362861673       11.8271026753       10.3782304348
  O        11.4647132347        9.3188479597       11.2536435083
  O        11.6809134483        6.4850637003       10.3676961441
  C         9.9790251326        6.0536965129        8.3910643586
  O         9.8090047276        5.3196360789        9.4172464120
  O         8.6836106403        8.5426193100        7.5546604264
  O        14.0074337566        8.6515668291       11.3407374202
  O        14.5029140401        8.2433286492        6.2295489860
  O        16.2420021059        9.0609164761       10.5760146897
  O        18.6286102830        9.6584409385        9.8491166424
  N         9.4253660494        5.6882526147        7.1654182431
  C         7.8905128951       10.5940569541        9.2758925154
  H        16.8990560483        9.7326780009        4.8957705436
  H        19.3430127344        9.6966764450        5.3661174158
  H        10.0649509155       10.5946747381        7.7541245568
  H        15.2911694633        7.7230475372        6.1321917016
  H        13.9123166217       11.0795576159        7.8802174162
  H        12.0521873732        9.9854512983        6.6759894863
  H        12.3839495481        8.5300254787        7.3253694660
  H        17.8717242840        9.5192115187       10.4418765198
  H        15.0948545353        8.7490199034       11.1702963504
  H         7.5125137048        9.5708436707        9.2079358370
  H         7.2985153772       11.2612064967        9.9551324870
  H         7.8392483756       11.0772149504        8.2713692752
  H        10.8578852885       11.5771107982       10.7551561177
  H         9.9760943234       12.6329591201        9.6199052399
  H         9.1591378539       12.0954406704       11.1990772717
  H         8.8735762579        4.8523942998        7.0783104042
  H         9.3923574242        6.3276012250        6.3408846328
  H        11.8245373413        8.7231684996       11.9762282163
  H        12.1377440571       10.8789311306        9.2209421765
  C        14.4513362998       10.5826394751        5.3986900859
  H        20.1775698792        9.5577329095        7.7454655342
  H        10.7370018428        5.7436604560       10.1751040294
  H        14.9544763327       10.3121844688        4.4442383550
  H        13.3556673968       10.6397512646        5.3207696795
  H        14.8955735435       11.6508479223        5.6500583805
  H         9.4640971897        9.7722432558       10.5332810884
      57
 i =      770, time =      385.000, E =      -287.9618058126
  C        17.2523186560        9.6544318843        5.9442287799
  C        16.3458229778        9.6697074039        6.9736163904
  C        16.7808223252        9.6476846476        8.3319419528
  C        18.1726845108        9.6492526951        8.5597499625
  C        19.1145353571        9.6322053702        7.5330060389
  C        18.6868919741        9.6594178437        6.1984793981
  C        15.8024387337        9.3998473353        9.3499510959
  C        14.3800606400        9.3957140597        9.1089920222
  C        13.8959670639       10.0098577380        7.8066375312
  C        14.8554584020        9.5974545554        6.6032853211
  C        13.5800975054        8.9044897727       10.1151600860
  C        12.0786636675        8.8442251397        9.9933430886
  C        11.7242202369        9.9009926557        8.8916970844
  C        12.4695836578        9.5419198256        7.5764787930
  C        11.4292808723        7.5076931715        9.6116884889
  C        10.5056045657        7.4219457947        8.5402930559
  C         9.7190552105        8.5809970438        8.2490917279
  C        10.2107165153        9.9578619279        8.6894566420
  N         9.3171761397       10.5274698107        9.7797187628
  C         9.8406066629       11.8265615498       10.3774052754
  O        11.4662220368        9.3202845677       11.2541970079
  O        11.6809989546        6.4852736052       10.3681120660
  C         9.9807470125        6.0561899552        8.3871319216
  O         9.8028041391        5.3179533357        9.4184502468
  O         8.6816483227        8.5443321662        7.5559044648
  O        14.0096844794        8.6512253762       11.3413083925
  O        14.5020546331        8.2448756896        6.2317042873
  O        16.2384080230        9.0623784715       10.5755734940
  O        18.6260989229        9.6566153974        9.8472095813
  N         9.4295423571        5.6883895661        7.1651409304
  C         7.8910229069       10.5902740224        9.2745719454
  H        16.9074478816        9.7404228562        4.8927131750
  H        19.3434299670        9.6942519637        5.3592545875
  H        10.0656775696       10.5930422244        7.7601086849
  H        15.2835411803        7.7295972500        6.1311365945
  H        13.9147544877       11.0886604194        7.8766349057
  H        12.0553322627        9.9811218567        6.6758785154
  H        12.3794588400        8.5326384425        7.3331402731
  H        17.8539100326        9.5141373036       10.4579243491
  H        15.0917535213        8.7551629126       11.1686648895
  H         7.5209745235        9.5630080795        9.2031923285
  H         7.3032501221       11.2451061627        9.9516361821
  H         7.8257608548       11.0950399022        8.2774486629
  H        10.8576258369       11.5757275763       10.7542244879
  H         9.9678207691       12.6325701305        9.6063185287
  H         9.1538649210       12.0987351330       11.1953954244
  H         8.8749848112        4.8439072206        7.0681493729
  H         9.4215332814        6.3302719753        6.3225065527
  H        11.8239341692        8.7235168456       11.9826441990
  H        12.1339898885       10.8772061844        9.2217733558
  C        14.4526314066       10.5836104229        5.3983769193
  H        20.1747772961        9.5574257057        7.7466840389
  H        10.7322162895        5.7398878497       10.1690788975
  H        14.9444128659       10.3138331736        4.4428547468
  H        13.3577847683       10.6302891529        5.3159735206
  H        14.8784238470       11.6352604835        5.6429172174
  H         9.4795174539        9.7775200759       10.5332810731
      57
 i =      771, time =      385.500, E =      -287.9636673195
  C        17.2530240216        9.6554180906        5.9438139533
  C        16.3456368696        9.6702946064        6.9712901068
  C        16.7819353331        9.6440827795        8.3246877814
  C        18.1698486252        9.6503163988        8.5594590545
  C        19.1097433812        9.6316736715        7.5312467456
  C        18.6864424981        9.6576281827        6.2014440572
  C        15.8041391882        9.4021235771        9.3496892871
  C        14.3836116557        9.3988105521        9.1104263842
  C        13.8970258987       10.0100375881        7.8040772629
  C        14.8579527363        9.5966248842        6.5993148264
  C        13.5811277719        8.9019565485       10.1154449275
  C        12.0806372392        8.8474704439        9.9945038713
  C        11.7238651354        9.9013801527        8.8910451190
  C        12.4719609851        9.5429593103        7.5787184739
  C        11.4279508685        7.5096910406        9.6150834432
  C        10.5052834988        7.4279886441        8.5376824708
  C         9.7199170488        8.5757629756        8.2511713793
  C        10.2123359871        9.9596627912        8.6884784036
  N         9.3168952222       10.5245361215        9.7802753466
  C         9.8450366016       11.8259909247       10.3765138701
  O        11.4677624915        9.3215210097       11.2547473630
  O        11.6810512098        6.4855120768       10.3685740016
  C         9.9822954323        6.0585153356        8.3829113204
  O         9.7965623975        5.3163490868        9.4196401040
  O         8.6796987389        8.5459784138        7.5571272239
  O        14.0119411889        8.6507534327       11.3417727628
  O        14.5009857862        8.2465495703        6.2338480853
  O        16.2347237826        9.0639243664       10.5749003076
  O        18.6236610541        9.6548001468        9.8452031073
  N         9.4338642966        5.6887683815        7.1649071311
  C         7.8914372575       10.5867027481        9.2733044507
  H        16.9163997685        9.7475819993        4.8914337301
  H        19.3454333316        9.6916609458        5.3514315052
  H        10.0659262156       10.5904980399        7.7685189209
  H        15.2792068559        7.7342674869        6.1296782843
  H        13.9174363228       11.0991956801        7.8733020594
  H        12.0573321460        9.9787796764        6.6756071723
  H        12.3758449412        8.5303434146        7.3408802214
  H        17.8358639272        9.5087352186       10.4735501387
  H        15.0894975496        8.7615670091       11.1685184149
  H         7.5288420188        9.5559399049        9.1984667950
  H         7.3085419535       11.2276138236        9.9482687933
  H         7.8134695714       11.1114257989        8.2848690801
  H        10.8557297124       11.5750385395       10.7536596868
  H         9.9583164142       12.6304822564        9.5939306228
  H         9.1492628880       12.1023182686       11.1911105807
  H         8.8765355171        4.8349550596        7.0587161064
  H         9.4508299682        6.3311852812        6.3080211338
  H        11.8225971582        8.7256566099       11.9869203377
  H        12.1294724181       10.8747680257        9.2226275600
  C        14.4542636360       10.5847623816        5.3982965991
  H        20.1720793324        9.5574939379        7.7486169064
  H        10.7283841594        5.7369946493       10.1618243596
  H        14.9332317433       10.3150351810        4.4422591766
  H        13.3605964279       10.6208760381        5.3105357172
  H        14.8592947312       11.6163071322        5.6351674196
  H         9.4932728535        9.7855312921       10.5322201703
      57
 i =      772, time =      386.000, E =      -287.9644952152
  C        17.2541078707        9.6565128060        5.9431857255
  C        16.3452489886        9.6708847391        6.9689008257
  C        16.7828886847        9.6404620737        8.3172398256
  C        18.1670658872        9.6513572211        8.5595833980
  C        19.1050448590        9.6311446244        7.5292375448
  C        18.6855231568        9.6558276100        6.2045501729
  C        15.8059498874        9.4042837254        9.3498313287
  C        14.3873643710        9.4019637387        9.1117561920
  C        13.8982949960       10.0098825303        7.8014394711
  C        14.8602518782        9.5959997259        6.5952709003
  C        13.5820915403        8.8994697300       10.1159004060
  C        12.0824693586        8.8509371399        9.9955517093
  C        11.7234402312        9.9017666104        8.8905490681
  C        12.4743036678        9.5443637979        7.5810690133
  C        11.4266956859        7.5116258922        9.6185780693
  C        10.5051318064        7.4339172288        8.5350318893
  C         9.7204875668        8.5705496778        8.2531532096
  C        10.2140818439        9.9615539840        8.6871198308
  N         9.3168024380       10.5215042275        9.7808783609
  C         9.8495253655       11.8254192256       10.3755226376
  O        11.4693444472        9.3225722108       11.2553063750
  O        11.6810644009        6.4857901675       10.3690718301
  C         9.9836530230        6.0606614752        8.3784395299
  O         9.7902802822        5.3148424571        9.4207809651
  O         8.6777705144        8.5475558738        7.5583462640
  O        14.0142013611        8.6501473536       11.3421347242
  O        14.4996793343        8.2483693362        6.2359976280
  O        16.2309501098        9.0655708062       10.5740023472
  O        18.6211920114        9.6529714263        9.8431624638
  N         9.4383207062        5.6893743961        7.1646412014
  C         7.8917865463       10.5832852338        9.2720538255
  H        16.9258411780        9.7541741443        4.8918561234
  H        19.3485227907        9.6888595813        5.3433624515
  H        10.0656241892       10.5873262101        7.7788731740
  H        15.2785840446        7.7367409172        6.1277058325
  H        13.9203416524       11.1103810259        7.8701568374
  H        12.0582156225        9.9783677877        6.6752231270
  H        12.3731598090        8.5233977560        7.3486502419
  H        17.8188274601        9.5032146773       10.4875250041
  H        15.0881259644        8.7681983720       11.1699022053
  H         7.5361342071        9.5497236438        9.1936341442
  H         7.3139297974       11.2091044121        9.9456686981
  H         7.8024866389       11.1262272459        8.2936706667
  H        10.8525499229       11.5750293298       10.7535368827
  H         9.9476936958       12.6264726218        9.5830135340
  H         9.1455525870       12.1061262533       11.1860363177
  H         8.8788049672        4.8263578589        7.0500841391
  H         9.4802320508        6.3297911781        6.2980321033
  H        11.8205105581        8.7296321887       11.9889613502
  H        12.1243147228       10.8718457359        9.2235564123
  C        14.4561702264       10.5859903600        5.3984277604
  H        20.1692570353        9.5579456377        7.7512091332
  H        10.7253087585        5.7348659519       10.1533482318
  H        14.9211910547       10.3156858356        4.4421475806
  H        13.3639739473       10.6114599873        5.3045183479
  H        14.8387452184       11.5953013506        5.6271342974
  H         9.5052656105        9.7958576761       10.5303869341
      57
 i =      773, time =      386.500, E =      -287.9639921311
  C        17.2555709330        9.6577185408        5.9423521618
  C        16.3446616222        9.6714736881        6.9664190862
  C        16.7836570121        9.6368226532        8.3096589716
  C        18.1643412280        9.6523672646        8.5601104398
  C        19.1004804640        9.6306166794        7.5270243360
  C        18.6841759129        9.6540194168        6.2076952216
  C        15.8078712706        9.4063323897        9.3503350853
  C        14.3912892001        9.4051714145        9.1129784677
  C        13.8997920644       10.0094658312        7.7987439592
  C        14.8623417639        9.5955919286        6.5911680941
  C        13.5830107315        8.8970498956       10.1165098323
  C        12.0841509584        8.8546055822        9.9964894340
  C        11.7229502513        9.9021466225        8.8902138222
  C        12.4765948922        9.5460765779        7.5835024672
  C        11.4255206009        7.5135012324        9.6221644329
  C        10.5051801436        7.4396529227        8.5323886747
  C         9.7207282703        8.5654379935        8.2550002521
  C        10.2159457730        9.9634711587        8.6854328299
  N         9.3169176626       10.5184185003        9.7814964727
  C         9.8539981544       11.8248701747       10.3744028930
  O        11.4709657253        9.3234565016       11.2558714338
  O        11.6810327601        6.4861175685       10.3695939111
  C         9.9847985324        6.0626106104        8.3737712841
  O         9.7839807845        5.3134575905        9.4218341393
  O         8.6758775828        8.5490560011        7.5595731595
  O        14.0164540334        8.6494052115       11.3423978865
  O        14.4981448648        8.2503241373        6.2381576492
  O        16.2271053789        9.0673280362       10.5728928957
  O        18.6186160221        9.6511171609        9.8411456530
  N         9.4428875319        5.6901802253        7.1642875310
  C         7.8921056202       10.5799735655        9.2707922376
  H        16.9356333787        9.7602023973        4.8937853972
  H        19.3521581241        9.6858154402        5.3358303066
  H        10.0646793928       10.5839193223        7.7905060902
  H        15.2815753387        7.7370391853        6.1251846752
  H        13.9234401635       11.1213718259        7.8671509872
  H        12.0580461893        9.9797695474        6.6748519738
  H        12.3714985965        8.5125329801        7.3565521680
  H        17.8037729032        9.4977480928       10.4988393373
  H        15.0876531661        8.7750005732       11.1728306631
  H         7.5428342004        9.5444381057        9.1885900316
  H         7.3188905261       11.1900684230        9.9445327824
  H         7.7929548390       11.1392935075        8.3037776856
  H        10.8485408055       11.5756619543       10.7539606667
  H         9.9361329476       12.6204359761        9.5737885730
  H         9.1429264197       12.1100893253       11.1800571753
  H         8.8823020777        4.8188868243        7.0423646138
  H         9.5095735025        6.3257619959        6.2929137630
  H        11.8177532072        8.7353294010       11.9888457346
  H        12.1186771192       10.8687236563        9.2246249088
  C        14.4582693301       10.5871506877        5.3987445941
  H        20.1661122521        9.5587872008        7.7543856625
  H        10.7228098716        5.7333863586       10.1437156978
  H        14.9086214241       10.3156686129        4.4421826876
  H        13.3677629640       10.6020175770        5.2980138990
  H        14.8175539386       11.5740502053        5.6192626501
  H         9.5153863209        9.8079191171       10.5281898947
      57
 i =      774, time =      387.000, E =      -287.9620302355
  C        17.2574051300        9.6590320370        5.9413357923
  C        16.3438818737        9.6720557625        6.9638230289
  C        16.7842155169        9.6331773718        8.3020367052
  C        18.1616893727        9.6533352637        8.5610163930
  C        19.0961020296        9.6300907835        7.5246682352
  C        18.6824496455        9.6522128109        6.2107666717
  C        15.8098938077        9.4082677703        9.3511521372
  C        14.3953408194        9.4084185097        9.1140881819
  C        13.9015279420       10.0088605683        7.7960201600
  C        14.8642028494        9.5954150412        6.5870359198
  C        13.5839063047        8.8947271754       10.1172520517
  C        12.0856675205        8.8584419159        9.9973179385
  C        11.7224013097        9.9025112094        8.8900434135
  C        12.4788055203        9.5480103144        7.5859732007
  C        11.4244342544        7.5153156370        9.6258203230
  C        10.5054589553        7.4450967555        8.5298093632
  C         9.7206032181        8.5605266768        8.2566700514
  C        10.2179132656        9.9653362784        8.6834887465
  N         9.3172554880       10.5153415268        9.7820890739
  C         9.8583617882       11.8243613724       10.3731321846
  O        11.4726127130        9.3241983861       11.2564257437
  O        11.6809510664        6.4865020406       10.3701269487
  C         9.9857087276        6.0643425651        8.3689781242
  O         9.7777070385        5.3122225337        9.4227595991
  O         8.6740374939        8.5504656140        7.5608139204
  O        14.0186810621        8.6485280809       11.3425665498
  O        14.4964303252        8.2523735697        6.2403206712
  O        16.2232243737        9.0691991126       10.5715930270
  O        18.6158868379        9.6492359107        9.8392033194
  N         9.4475303898        5.6911489420        7.1638116369
  C         7.8924310748       10.5767308711        9.2695036609
  H        16.9455753089        9.7656648902        4.8968975783
  H        19.3558073119        9.6825118447        5.3296046748
  H        10.0629886560       10.5807682854        7.8025799702
  H        15.2875466414        7.7355347233        6.1221673195
  H        13.9266923269       11.1313360209        7.8642503278
  H        12.0569280287        9.9827982543        6.6746831858
  H        12.3709779606        8.4988739604        7.3646983790
  H        17.7914207646        9.4924770257       10.5067244375
  H        15.0880586634        8.7818964401       11.1772678732
  H         7.5488996395        9.5401352653        9.1832502656
  H         7.3228878418       11.1710596587        9.9455494729
  H         7.7850223169       11.1505038356        8.3149907340
  H        10.8442398814       11.5768734113       10.7550504988
  H         9.9238824461       12.6124071883        9.5663942459
  H         9.1415249979       12.1141351342       11.1731439110
  H         8.8874207705        4.8131930390        7.0356804184
  H         9.5385811640        6.3190038392        6.2927613270
  H        11.8145033460        8.7424594670       11.9868518078
  H        12.1127521911       10.8657254586        9.2259046450
  C        14.4604619960       10.5880635058        5.3992134880
  H        20.1624871795        9.5600177677        7.7580496951
  H        10.7207171371        5.7324343736       10.1330564973
  H        14.8959112445       10.3148748114        4.4420191307
  H        13.3717850845       10.5925508407        5.2911474841
  H        14.7966867349       11.5548220909        5.6120984384
  H         9.5235463882        9.8209760017       10.5261512978
      57
 i =      775, time =      387.500, E =      -287.9590537040
  C        17.2596070300        9.6604550519        5.9401641636
  C        16.3429160351        9.6726287994        6.9610773740
  C        16.7845470842        9.6295200795        8.2944274408
  C        18.1591105651        9.6542553153        8.5622711857
  C        19.0919316464        9.6295658781        7.5222246524
  C        18.6803839348        9.6504069461        6.2136753867
  C        15.8120145115        9.4100989011        9.3522346048
  C        14.3994932740        9.4117054307        9.1150881896
  C        13.9035195362       10.0081308702        7.7932831450
  C        14.8658278612        9.5954799726        6.5828829182
  C        13.5848057229        8.8925200818       10.1181075834
  C        12.0870136431        8.8624307151        9.9980441003
  C        11.7217971957        9.9028528408        8.8900387370
  C        12.4809163756        9.5500753411        7.5884444283
  C        11.4234387611        7.5170786623        9.6295407495
  C        10.5059984002        7.4501807803        8.5273339873
  C         9.7200810512        8.5558863714        8.2581322483
  C        10.2199799326        9.9670772420        8.6813591624
  N         9.3178266031       10.5123243818        9.7826136124
  C         9.8625482345       11.8238985401       10.3716853714
  O        11.4742749475        9.3248352027       11.2569438394
  O        11.6808141093        6.4869522500       10.3706608806
  C         9.9863697951        6.0658508683        8.3641074406
  O         9.7714660896        5.3111583485        9.4235256220
  O         8.6722547868        8.5517797946        7.5620795302
  O        14.0208767356        8.6475133131       11.3426476589
  O        14.4945993209        8.2544710405        6.2424866593
  O        16.2193242770        9.0711950655       10.5701209575
  O        18.6129606998        9.6473202558        9.8373637558
  N         9.4522453384        5.6922448690        7.1631976944
  C         7.8927994169       10.5735080550        9.2681781123
  H        16.9554974039        9.7706054578        4.9007760782
  H        19.3590211567        9.6789229090        5.3253192210
  H        10.0604334293       10.5784029624        7.8142365501
  H        15.2955002481        7.7328550522        6.1187575462
  H        13.9300781901       11.1396021394        7.8614114446
  H        12.0549921032        9.9872292559        6.6749462289
  H        12.3717082416        8.4836720801        7.3732443039
  H        17.7821768830        9.4874768441       10.5107132886
  H        15.0892884522        8.7888484587       11.1831549377
  H         7.5543196512        9.5367917629        9.1775066663
  H         7.3254723465       11.1524617506        9.9493209751
  H         7.7787585346       11.1598817602        8.3270844121
  H        10.8401903629       11.5785921086       10.7569324158
  H         9.9111481003       12.6025036487        9.5608038712
  H         9.1414091518       12.1182265612       11.1653039443
  H         8.8944499928        4.8097074611        7.0300907822
  H         9.5671630199        6.3096061299        6.2973582838
  H        11.8110072159        8.7506222580       11.9834423481
  H        12.1067040192       10.8631632705        9.2274755682
  C        14.4626589012       10.5885361780        5.3997973822
  H        20.1582515513        9.5616364152        7.7621159106
  H        10.7188512434        5.7318741003       10.1214747451
  H        14.8833780191       10.3132154012        4.4413361669
  H        13.3758773353       10.5830079734        5.2840176552
  H        14.7770201397       11.5399811024        5.6061743359
  H         9.5297615672        9.8342744789       10.5248598135
      57
 i =      776, time =      388.000, E =      -287.9560433951
  C        17.2621665352        9.6619859283        5.9388735503
  C        16.3417739993        9.6731900315        6.9581516269
  C        16.7846378038        9.6258509117        8.2868996453
  C        18.1566087469        9.6551199008        8.5638339199
  C        19.0879919852        9.6290426091        7.5197575337
  C        18.6780171802        9.6486033885        6.2163380052
  C        15.8142230833        9.4118314283        9.3535321415
  C        14.4037129829        9.4150259373        9.1159805328
  C        13.9057784385       10.0073324423        7.7905521234
  C        14.8672077562        9.5957970085        6.5787252831
  C        13.5857361133        8.8904519366       10.1190545754
  C        12.0881819112        8.8665492842        9.9986744145
  C        11.7211436614        9.9031648223        8.8902000476
  C        12.4829050608        9.5521788897        7.5908759855
  C        11.4225375948        7.5187976326        9.6333133933
  C        10.5068264537        7.4548303311        8.5250048713
  C         9.7191356460        8.5515929366        8.2593557847
  C        10.2221377024        9.9686189384        8.6791222472
  N         9.3186370989       10.5094241654        9.7830246810
  C         9.8664887433       11.8234781810       10.3700442402
  O        11.4759344702        9.3254100831       11.2573890535
  O        11.6806170629        6.4874752585       10.3711852257
  C         9.9867687711        6.0671301679        8.3592146111
  O         9.7652755644        5.3102883487        9.4241019038
  O         8.6705338134        8.5529916026        7.5633771999
  O        14.0230322260        8.6463600110       11.3426490654
  O        14.4927297723        8.2565583793        6.2446497759
  O        16.2154312137        9.0733219638       10.5684997264
  O        18.6098135645        9.6453691421        9.8356495326
  N         9.4570268225        5.6934291975        7.1624523374
  C         7.8932398239       10.5702718086        9.2668260104
  H        16.9652023688        9.7750709049        4.9049207494
  H        19.3614332210        9.6750360195        5.3234849670
  H        10.0568981309       10.5773691150        7.8245853152
  H        15.3042434844        7.7297532879        6.1151042508
  H        13.9335764846       11.1456158704        7.8586036690
  H        12.0523880447        9.9928042497        6.6758889162
  H        12.3737864513        8.4682328107        7.3823037019
  H        17.7762900731        9.4828053013       10.5105345329
  H        15.0912592296        8.7958111082       11.1903864862
  H         7.5590703526        9.5343422175        9.1712629518
  H         7.3263098657       11.1345598551        9.9562891793
  H         7.7742137618       11.1675091917        8.3397440977
  H        10.8369206144       11.5807443293       10.7597175727
  H         9.8981685320       12.5909684451        9.5568831221
  H         9.1425713809       12.1223359461       11.1566256034
  H         8.9035358515        4.8086710802        7.0256353259
  H         9.5952147521        6.2978722400        6.3061946997
  H        11.8075883610        8.7592830365       11.9792471911
  H        12.1006969357       10.8613336642        9.2294091151
  C        14.4647774554       10.5883836099        5.4004574019
  H        20.1533365853        9.5636348983        7.7664913152
  H        10.7170422248        5.7315682114       10.1091138713
  H        14.8713408940       10.3106352393        4.4398683235
  H        13.3798700415       10.5733527824        5.2767404997
  H        14.7593511487       11.5317836441        5.6019810862
  H         9.5340776970        9.8470127473       10.5249396842
      57
 i =      777, time =      388.500, E =      -287.9542291118
  C        17.2650385163        9.6636043814        5.9375187890
  C        16.3404816793        9.6737308784        6.9550504457
  C        16.7844788095        9.6222110561        8.2796040562
  C        18.1542137738        9.6559123294        8.5656351711
  C        19.0843404232        9.6285282446        7.5173610762
  C        18.6754110089        9.6468230847        6.2186573608
  C        15.8164801360        9.4134520606        9.3549787182
  C        14.4079188555        9.4183357163        9.1167587670
  C        13.9082864303       10.0065191695        7.7878759155
  C        14.8683211693        9.5963696978        6.5746261636
  C        13.5867145325        8.8885687056       10.1200593162
  C        12.0891539981        8.8707276868        9.9992099415
  C        11.7204558321        9.9034407634        8.8905243289
  C        12.4847307164        9.5542135961        7.5932055800
  C        11.4217433258        7.5204615027        9.6370825417
  C        10.5079569411        7.4589268197        8.5228846669
  C         9.7177603824        8.5477622353        8.2603015648
  C        10.2243523423        9.9698766325        8.6768766463
  N         9.3196795827       10.5067248042        9.7832764326
  C         9.8700844429       11.8230903037       10.3682167867
  O        11.4775515557        9.3259647184       11.2577131517
  O        11.6803578423        6.4880708641       10.3716845890
  C         9.9868940855        6.0681660101        8.3544097362
  O         9.7592135226        5.3096447694        9.4244562171
  O         8.6688942559        8.5540816373        7.5646976390
  O        14.0251157160        8.6450813462       11.3425801763
  O        14.4909198866        8.2585545099        6.2467778905
  O        16.2116165894        9.0755590804       10.5667734565
  O        18.6064702191        9.6434062847        9.8340942762
  N         9.4618209770        5.6946486375        7.1616139774
  C         7.8937648619       10.5670390384        9.2654955107
  H        16.9743871676        9.7790698931        4.9087433322
  H        19.3627601415        9.6708914210        5.3244607705
  H        10.0523302496       10.5781589790        7.8327147873
  H        15.3124890632        7.7270146059        6.1114106279
  H        13.9371311907       11.1489227141        7.8558359828
  H        12.0493039206        9.9991848225        6.6777376042
  H        12.3772503355        8.4539412315        7.3918405702
  H        17.7739109402        9.4785495735       10.5061330256
  H        15.0938367624        8.8026649419       11.1987303812
  H         7.5630786749        9.5326968525        9.1644994802
  H         7.3252426963       11.1176617099        9.9665679378
  H         7.7714422712       11.1734691995        8.3524561898
  H        10.8349123016       11.5832429977       10.7634466150
  H         9.8853332060       12.5782883041        9.5544116019
  H         9.1449112235       12.1264072945       11.1473656152
  H         8.9145710119        4.8101099146        7.0223588341
  H         9.6223828769        6.2844526033        6.3183312996
  H        11.8046565789        8.7677259478       11.9750614462
  H        12.0949405539       10.8605005637        9.2317366886
  C        14.4667358190       10.5874756283        5.4011523230
  H        20.1477949320        9.5659747943        7.7710346089
  H        10.7151463702        5.7313814088       10.0962771626
  H        14.8602172894       10.3071565313        4.4374533079
  H        13.3835562491       10.5636612411        5.2695175654
  H        14.7443933802       11.5319106352        5.5998837578
  H         9.5365323264        9.8582979346       10.5269658714
      57
 i =      778, time =      389.000, E =      -287.9542506442
  C        17.2681971679        9.6653049650        5.9361404836
  C        16.3390561727        9.6742491018        6.9517520473
  C        16.7840685787        9.6186035973        8.2726079611
  C        18.1519269371        9.6566256248        8.5676120143
  C        19.0809831016        9.6280252959        7.5151033007
  C        18.6725986994        9.6450674142        6.2205835357
  C        15.8187652399        9.4149659232        9.3565221097
  C        14.4120745089        9.4216244127        9.1174270001
  C        13.9110434957       10.0057244890        7.7852734326
  C        14.8691646450        9.5972006578        6.5706056432
  C        13.5877668476        8.8868935098       10.1210973517
  C        12.0899265251        8.8749380534        9.9996597036
  C        11.7197446460        9.9036832518        8.8910092366
  C        12.4863791431        9.5561093388        7.5954044841
  C        11.4210577712        7.5220776243        9.6408312230
  C        10.5094053590        7.4624116683        8.5210055865
  C         9.7159502479        8.5444535652        8.2609495169
  C        10.2266085088        9.9707973153        8.6746829533
  N         9.3209520190       10.5042674762        9.7833386404
  C         9.8732973050       11.8227093118       10.3662038238
  O        11.4791030944        9.3265472463       11.2578718321
  O        11.6800331389        6.4887426406       10.3721501785
  C         9.9867437607        6.0689631284        8.3497509330
  O         9.7532942296        5.3092480611        9.4245672729
  O         8.6673337738        8.5550443999        7.5660427928
  O        14.0271192319        8.6436798216       11.3424517693
  O        14.4892378189        8.2604074739        6.2488626824
  O        16.2079121171        9.0779041404       10.5649715274
  O        18.6029361584        9.6414379159        9.8327061354
  N         9.4666274218        5.6958624016        7.1607364183
  C         7.8943771816       10.5638084055        9.2642442020
  H        16.9828691246        9.7826635011        4.9117130752
  H        19.3628660851        9.6664979553        5.3283949755
  H        10.0466884205       10.5811052298        7.8380352262
  H        15.3192016286        7.7252850296        6.1078292989
  H        13.9407276338       11.1493141348        7.8530969556
  H        12.0458974828       10.0060918954        6.6806908894
  H        12.3821133451        8.4418310503        7.4018573377
  H        17.7749758038        9.4747260793       10.4976602019
  H        15.0968837861        8.8093670482       11.2079882546
  H         7.5663289226        9.5316971423        9.1571416484
  H         7.3223375978       11.1016985807        9.9800463429
  H         7.7704016150       11.1780024602        8.3648083406
  H        10.8344709510       11.5860468419       10.7681275508
  H         9.8728913044       12.5649274324        9.5530079668
  H         9.1482635509       12.1304452144       11.1377538485
  H         8.9273886675        4.8138044963        7.0202097734
  H         9.6487098276        6.2700781626        6.3325993675
  H        11.8025922864        8.7753140780       11.9716633818
  H        12.0895482106       10.8608273014        9.2344815076
  C        14.4685083088       10.5857729836        5.4018590003
  H        20.1416973229        9.5686307166        7.7756551217
  H        10.7130105216        5.7311793011       10.0831550017
  H        14.8502502283       10.3028294508        4.4340217009
  H        13.3867880864       10.5539179840        5.2624746439
  H        14.7322842894       11.5408209020        5.5999357912
  H         9.5372252492        9.8675135326       10.5313685427
      57
 i =      779, time =      389.500, E =      -287.9557805333
  C        17.2716224771        9.6670886609        5.9347678812
  C        16.3375110325        9.6747447245        6.9482261480
  C        16.7834084620        9.6150186004        8.2659474762
  C        18.1497390621        9.6572557416        8.5697018649
  C        19.0779055202        9.6275350643        7.5130416475
  C        18.6695977481        9.6433306718        6.2220925329
  C        15.8210632713        9.4163832833        9.3581181121
  C        14.4161602764        9.4248933885        9.1179920625
  C        13.9140561141       10.0049663432        7.7827526115
  C        14.8697395888        9.5982927713        6.5666694539
  C        13.5889215258        8.8854428803       10.1221482207
  C        12.0905006936        8.8791680271       10.0000350443
  C        11.7190211030        9.9039025776        8.8916548663
  C        12.4878481312        9.5578200681        7.5974611333
  C        11.4204797403        7.5236591500        9.6445556820
  C        10.5111864680        7.4652491697        8.5193873265
  C         9.7137033917        8.5417031407        8.2612871636
  C        10.2288943160        9.9713510638        8.6725707983
  N         9.3224573644       10.5020676515        9.7831978876
  C         9.8761217284       11.8222980839       10.3640081357
  O        11.4805738764        9.3272030565       11.2578270194
  O        11.6796386837        6.4894954285       10.3725762597
  C         9.9863190246        6.0695334250        8.3452781574
  O         9.7475133511        5.3091154250        9.4244177285
  O         8.6658406688        8.5558783916        7.5674173923
  O        14.0290432294        8.6421531779       11.3422747728
  O        14.4877301066        8.2620826340        6.2509032276
  O        16.2043364709        9.0803603989       10.5631171780
  O        18.5992172655        9.6394654025        9.8314813045
  N         9.4714659072        5.6970367932        7.1598898258
  C         7.8950681172       10.5605801998        9.2631459835
  H        16.9905269639        9.7859218199        4.9133775589
  H        19.3617342145        9.6618542763        5.3352750650
  H        10.0399735695       10.5863488997        7.8402658574
  H        15.3236108560        7.7250451320        6.1044700834
  H        13.9443701642       11.1467495642        7.8503741414
  H        12.0422980454       10.0132925330        6.6849094180
  H        12.3883686274        8.4326690761        7.4123441120
  H        17.7792868674        9.4713135810       10.4854176216
  H        15.1002609732        8.8159021549       11.2179681569
  H         7.5688235587        9.5311562641        9.1490959011
  H         7.3178436197       11.0863832657        9.9963939322
  H         7.7710107343       11.1814183361        8.3764312435
  H        10.8357300347       11.5891591061       10.7737149928
  H         9.8610332726       12.5513681211        9.5521937728
  H         9.1524159220       12.1344856244       11.1280330434
  H         8.9417374953        4.8193349295        7.0190855967
  H         9.6744458595        6.2555847658        6.3476252406
  H        11.8017281756        8.7815135693       11.9697313689
  H        12.0845744357       10.8623862587        9.2376450032
  C        14.4701077745       10.5833311877        5.4025695777
  H        20.1351533216        9.5715824411        7.7802884166
  H        10.7104845201        5.7308347725       10.0698985657
  H        14.8415981951       10.2977365375        4.4296015436
  H        13.3894559755       10.5440844068        5.2557095001
  H        14.7227486983       11.5577617812        5.6019145268
  H         9.5362383350        9.8742847650       10.5383752546
      57
 i =      780, time =      390.000, E =      -287.9578514514
  C        17.2752692103        9.6689473916        5.9334271012
  C        16.3358696802        9.6752152724        6.9444660806
  C        16.7825066823        9.6114667078        8.2596908311
  C        18.1476517307        9.6577951816        8.5718252037
  C        19.0751035730        9.6270621827        7.5112416099
  C        18.6664369713        9.6416164621        6.2231704473
  C        15.8233436283        9.4177057757        9.3597162514
  C        14.4201350207        9.4281252572        9.1184574286
  C        13.9173108105       10.0042545590        7.7803343399
  C        14.8700451379        9.5996403860        6.5628461277
  C        13.5901988673        8.8842415443       10.1231859228
  C        12.0908758976        8.8833814772       10.0003453729
  C        11.7183029944        9.9041149999        8.8924591192
  C        12.4891330863        9.5593067141        7.5993615606
  C        11.4200108757        7.5252098471        9.6482309076
  C        10.5132988874        7.4673974246        8.5180515979
  C         9.7110399456        8.5395518450        8.2613062147
  C        10.2311789446        9.9715266468        8.6705552346
  N         9.3241920754       10.5001343248        9.7828618047
  C         9.8785561317       11.8218138423       10.3616533241
  O        11.4819455240        9.3279638390       11.2575534195
  O        11.6791727227        6.4903288979       10.3729559004
  C         9.9856283910        6.0698883684        8.3410571641
  O         9.7418990442        5.3092641180        9.4239936430
  O         8.6644082326        8.5565775207        7.5688162924
  O        14.0308782119        8.6405077923       11.3420614280
  O        14.4864348701        8.2635473929        6.2528886544
  O        16.2009287973        9.0829145317       10.5612437687
  O        18.5953543137        9.6375034069        9.8304150357
  N         9.4763305346        5.6981380961        7.1591618656
  C         7.8958144527       10.5573824401        9.2622960567
  H        16.9972364051        9.7888846525        4.9133890234
  H        19.3594702268        9.6569891735        5.3448841927
  H        10.0323003134       10.5937707677        7.8394362131
  H        15.3251868176        7.7266009427        6.1014232917
  H        13.9480485915       11.1413604900        7.8476795308
  H        12.0386323089       10.0205436794        6.6904726332
  H        12.3959408004        8.4270501779        7.4231903349
  H        17.7864619058        9.4682783844       10.4699618045
  H        15.1038020461        8.8222195813       11.2284029351
  H         7.5705590026        9.5308825573        9.1403221942
  H         7.3121834354       11.0714066118       10.0149732876
  H         7.7731595738       11.1840359507        8.3869131461
  H        10.8386381817       11.5926020564       10.7800568220
  H         9.8499983346       12.5382086970        9.5514325623
  H         9.1570879285       12.1385550512       11.1185347675
  H         8.9571701299        4.8260496987        7.0188502533
  H         9.6997977908        6.2419823690        6.3617887737
  H        11.8023146762        8.7859142656       11.9697542414
  H        12.0800622029       10.8651461080        9.2411774595
  C        14.4715591450       10.5803012658        5.4032802955
  H        20.1283622612        9.5747902219        7.7848545504
  H        10.7074408396        5.7302316108       10.0567380519
  H        14.8344234385       10.2920306275        4.4243514443
  H        13.3914712206       10.5341923346        5.2493554347
  H        14.7153159614       11.5808685507        5.6053724968
  H         9.5336184027        9.8784413177       10.5479044941
      57
 i =      781, time =      390.500, E =      -287.9593773466
  C        17.2791485197        9.6709068017        5.9321065845
  C        16.3341281287        9.6756666786        6.9404041992
  C        16.7813583521        9.6078974015        8.2537922121
  C        18.1456290152        9.6582458901        8.5739351312
  C        19.0725184883        9.6266035629        7.5097328515
  C        18.6630852603        9.6398982977        6.2238411309
  C        15.8256132106        9.4189573973        9.3612962613
  C        14.4240280789        9.4313583209        9.1188344089
  C        13.9208476730       10.0035743602        7.7779963738
  C        14.8700866848        9.6012589621        6.5590985453
  C        13.5916392631        8.8832934454       10.1242027941
  C        12.0910595933        8.8876153645       10.0006056941
  C        11.7175981941        9.9043474608        8.8934353329
  C        12.4902576459        9.5605717554        7.6011339116
  C        11.4196445572        7.5267595786        9.6518951045
  C        10.5157711984        7.4688620856        8.5169915083
  C         9.7079442803        8.5379919528        8.2610038465
  C        10.2334646204        9.9713372897        8.6685908589
  N         9.3261846918       10.4984241600        9.7823535255
  C         9.8806589296       11.8212009016       10.3591287538
  O        11.4832311583        9.3288602884       11.2570396332
  O        11.6786255433        6.4912563738       10.3732901935
  C         9.9846718390        6.0700490049        8.3370807866
  O         9.7363820018        5.3097125043        9.4232762155
  O         8.6630014665        8.5571478647        7.5702564615
  O        14.0326473798        8.6387215200       11.3418204324
  O        14.4853504887        8.2648063125        6.2548454728
  O        16.1976689453        9.0855953912       10.5593514172
  O        18.5913376660        9.6355349253        9.8294738693
  N         9.4813014279        5.6991646296        7.1586280540
  C         7.8965990774       10.5541927612        9.2617820501
  H        17.0030382718        9.7916257083        4.9115519771
  H        19.3562582499        9.6518496685        5.3570083724
  H        10.0237311886       10.6031535331        7.8358707358
  H        15.3236993666        7.7301046639        6.0986825040
  H        13.9518225933       11.1333424954        7.8449875396
  H        12.0349367590       10.0277630194        6.6974919409
  H        12.4048546809        8.4252522969        7.4344379074
  H        17.7960271697        9.4654872526       10.4517999937
  H        15.1073973790        8.8283783333       11.2391930985
  H         7.5715737792        9.5306880385        9.1306383612
  H         7.3057753963       11.0561513973       10.0353198207
  H         7.7767558936       11.1862253022        8.3960738042
  H        10.8430274600       11.5964896455       10.7870369472
  H         9.8398131087       12.5258259644        9.5501495466
  H         9.1620517253       12.1427593794       11.1094432745
  H         8.9734115340        4.8332351913        7.0193273245
  H         9.7254932199        6.2300262357        6.3737191952
  H        11.8044848590        8.7884096194       11.9719243577
  H        12.0759389220       10.8690317102        9.2450577681
  C        14.4729198201       10.5768273234        5.4040001887
  H        20.1214487352        9.5782679003        7.7893631206
  H        10.7037068059        5.7292529801       10.0436775692
  H        14.8287213382       10.2858001599        4.4184353368
  H        13.3928260486       10.5241179550        5.2434326690
  H        14.7092870652       11.6080903246        5.6098094094
  H         9.5293256316        9.8801287176       10.5597557953
      57
 i =      782, time =      391.000, E =      -287.9595257536
  C        17.2831672394        9.6729452376        5.9308124733
  C        16.3323268813        9.6760932630        6.9360779386
  C        16.7799867423        9.6043522404        8.2483566364
  C        18.1436870212        9.6585971059        8.5759275788
  C        19.0701558526        9.6261684795        7.5085820918
  C        18.6595907517        9.6381935767        6.2241251275
  C        15.8278188806        9.4201286015        9.3627989556
  C        14.4277690726        9.4345473573        9.1191232010
  C        13.9246166986       10.0029167531        7.7757765153
  C        14.8698660482        9.6031234219        6.5554875780
  C        13.5932457578        8.8826302935       10.1251650482
  C        12.0910537144        8.8917979096       10.0008237454
  C        11.7169349808        9.9046272027        8.8945752187
  C        12.4912203312        9.5615973897        7.6027679993
  C        11.4193845386        7.5282974084        9.6554916501
  C        10.5185659012        7.4696128967        8.5162257298
  C         9.7044859704        8.5370519383        8.2603861801
  C        10.2356887516        9.9708141925        8.6666631516
  N         9.3284166739       10.4969246891        9.7817259929
  C         9.8824436567       11.8204178934       10.3564898958
  O        11.4844186545        9.3298859131       11.2563057942
  O        11.6780007621        6.4922678428       10.3735724412
  C         9.9834741664        6.0700333240        8.3334482073
  O         9.7310356514        5.3104695768        9.4222635585
  O         8.6616183572        8.5575791744        7.5717160825
  O        14.0343284899        8.6368163459       11.3415663461
  O        14.4844886312        8.2658406750        6.2567514778
  O        16.1946218538        9.0883633372       10.5574878595
  O        18.5872785888        9.6335962577        9.8286370197
  N         9.4863360093        5.7001079761        7.1583635254
  C         7.8973822417       10.5510721368        9.2617077744
  H        17.0078654636        9.7941246515        4.9078670269
  H        19.3524710585        9.6465124606        5.3709936473
  H        10.0146107581       10.6138776979        7.8301962602
  H        15.3191889730        7.7354637384        6.0962675148
  H        13.9556620974       11.1232224130        7.8423512589
  H        12.0313139914       10.0347189943        6.7058490116
  H        12.4148940160        8.4274336356        7.4458133215
  H        17.8070098280        9.4628156058       10.4321305063
  H        15.1108428250        8.8342754893       11.2499585459
  H         7.5718875376        9.5304156052        9.1201118491
  H         7.2992307424       11.0403971594       10.0563867893
  H         7.7816210104       11.1882737294        8.4035571711
  H        10.8485004989       11.6008633184       10.7943045697
  H         9.8307557444       12.5148910221        9.5478191931
  H         9.1669464900       12.1471007408       11.1011785856
  H         8.9897120840        4.8398621841        7.0203077608
  H         9.7516255746        6.2206305868        6.3819383178
  H        11.8081912034        8.7890587390       11.9760669485
  H        12.0722114495       10.8738032354        9.2491409495
  C        14.4742069181       10.5731455368        5.4047135787
  H        20.1147440859        9.5819421778        7.7937160189
  H        10.6992021673        5.7278124591       10.0310562982
  H        14.8246151099       10.2793122241        4.4122405896
  H        13.3935214704       10.5140091515        5.2381157008
  H        14.7041600744       11.6365979576        5.6146092997
  H         9.5233825970        9.8796243974       10.5732018002
      57
 i =      783, time =      391.500, E =      -287.9580093878
  C        17.2872537324        9.6750572848        5.9295235287
  C        16.3304941554        9.6764934646        6.9315011359
  C        16.7784100444        9.6008447748        8.2434303682
  C        18.1418244690        9.6588430907        8.5777166967
  C        19.0679946940        9.6257624934        7.5078324580
  C        18.6559733874        9.6365058514        6.2240716646
  C        15.8299256264        9.4212204943        9.3641803264
  C        14.4313221658        9.4376729266        9.1193279541
  C        13.9285901827       10.0022555896        7.7736913113
  C        14.8693899491        9.6052158351        6.5520430388
  C        13.5950274255        8.8822722670       10.1260481800
  C        12.0908659268        8.8958916091       10.0010098456
  C        11.7163366369        9.9049867320        8.8958767370
  C        12.4920362059        9.5623941938        7.6042779268
  C        11.4192300957        7.5298235715        9.6589932780
  C        10.5216536571        7.4696518560        8.5157539785
  C         9.7007256460        8.5367280755        8.2594676075
  C        10.2378036636        9.9700034584        8.6647294276
  N         9.3308808946       10.4955962370        9.7810429693
  C         9.8839519390       11.8194274224       10.3537727458
  O        11.4855157549        9.3310250531       11.2553908028
  O        11.6772990269        6.4933589422       10.3738009169
  C         9.9820609246        6.0698658644        8.3302229964
  O         9.7258857878        5.3115416548        9.4209546045
  O         8.6602421507        8.5578676216        7.5731820978
  O        14.0359154506        8.6348017734       11.3413116676
  O        14.4838320203        8.2666566116        6.2586037949
  O        16.1918226120        9.0911986181       10.5556845998
  O        18.5832777551        9.6317107463        9.8278599692
  N         9.4914368118        5.7009949841        7.1583994625
  C         7.8981309708       10.5480537772        9.2621564724
  H        17.0117618023        9.7963650231        4.9025183675
  H        19.3485729575        9.6410153520        5.3861130769
  H        10.0052750632       10.6252638275        7.8231870421
  H        15.3120002207        7.7424087170        6.0941186313
  H        13.9595716831       11.1116437206        7.8398110208
  H        12.0278064473       10.0412796973        6.7153940771
  H        12.4258715604        8.4334651445        7.4571031997
  H        17.8181660099        9.4600325882       10.4122972196
  H        15.1139652258        8.8398580105       11.2604064265
  H         7.5715578409        9.5299498175        9.1087605373
  H         7.2930950253       11.0238660833       10.0772704805
  H         7.7875833425       11.1904357435        8.4092084815
  H        10.8545915111       11.6057961492       10.8015171967
  H         9.8229885102       12.5058689753        9.5440072471
  H         9.1714696892       12.1516063394       11.0940454966
  H         9.0054370564        4.8449201827        7.0215657044
  H         9.7783934043        6.2142433640        6.3855982108
  H        11.8132474375        8.7881968701       11.9816839491
  H        12.0688254436       10.8791812143        9.2532891552
  C        14.4754384166       10.5694477380        5.4054008833
  H        20.1085336470        9.5857647371        7.7978600211
  H        10.6938327029        5.7258333764       10.0190962784
  H        14.8221290014       10.2728002634        4.4061641827
  H        13.3936305579       10.5039469643        5.2335173764
  H        14.6994718161       11.6639803663        5.6192455724
  H         9.5157990087        9.8773895456       10.5874119232
      57
 i =      784, time =      392.000, E =      -287.9550080986
  C        17.2913039643        9.6772249453        5.9282122704
  C        16.3286702012        9.6768637454        6.9267244153
  C        16.7766588547        9.5974106162        8.2390777607
  C        18.1400509091        9.6589779743        8.5792116545
  C        19.0660242770        9.6253933965        7.5075186995
  C        18.6522752952        9.6348491237        6.2237494699
  C        15.8318869413        9.4222280439        9.3653909014
  C        14.4346337358        9.4406965726        9.1194523054
  C        13.9327109689       10.0015592484        7.7717674786
  C        14.8686723222        9.6075000661        6.5488141857
  C        13.5969763521        8.8822373868       10.1268240703
  C        12.0905089154        8.8998350879       10.0011732571
  C        11.7158292617        9.9054567491        8.8973277158
  C        12.4927217430        9.5629860248        7.6056773188
  C        11.4191798172        7.5313274547        9.6623518695
  C        10.5249756968        7.4690000207        8.5155705373
  C         9.6967610176        8.5370002623        8.2582770485
  C        10.2397487066        9.9689648423        8.6627559358
  N         9.3335489058       10.4944005732        9.7803787685
  C         9.8852192952       11.8182135870       10.3510254904
  O        11.4865305669        9.3322434738       11.2543554588
  O        11.6765268869        6.4945170256       10.3739747445
  C         9.9804727739        6.0695771826        8.3274827054
  O         9.7209864256        5.3129220164        9.4193626406
  O         8.6588617833        8.5580094366        7.5746301640
  O        14.0373944384        8.6327012909       11.3410697447
  O        14.4833480242        8.2672693346        6.2603913112
  O        16.1893191191        9.0940638537       10.5539826340
  O        18.5794770458        9.6299155686        9.8270893052
  N         9.4965815463        5.7018714543        7.1587135631
  C         7.8988113120       10.5451852841        9.2631838475
  H        17.0148022344        9.7983016364        4.8958908394
  H        19.3451378882        9.6354294582        5.4014272026
  H         9.9961432913       10.6365188469        7.8157162999
  H        15.3028234042        7.7504361144        6.0921298661
  H        13.9635353723       11.0994678530        7.8374302009
  H        12.0244476681       10.0473166666        6.7258392934
  H        12.4374985792        8.4429095880        7.4680028500
  H        17.8278840595        9.4568429909       10.3939745106
  H        15.1165807850        8.8450386458       11.2701949838
  H         7.5706751328        9.5292368044        9.0967018755
  H         7.2878858226       11.0064816801       10.0970049569
  H         7.7944245528       11.1928708713        8.4129886858
  H        10.8607570132       11.6113154919       10.8082726250
  H         9.8166890228       12.4991173054        9.5384721802
  H         9.1753423633       12.1562570114       11.0883161815
  H         9.0199259413        4.8474752060        7.0228732949
  H         9.8056165326        6.2108760284        6.3845436830
  H        11.8193218066        8.7863434208       11.9880038052
  H        12.0657307638       10.8848146025        9.2573277700
  C        14.4766123823       10.5659150756        5.4060293218
  H        20.1031237740        9.5896630083        7.8017231207
  H        10.6875546742        5.7232714194       10.0080722783
  H        14.8212572453       10.2665359630        4.4006584658
  H        13.3932783773       10.4940830981        5.2297593183
  H        14.6949072249       11.6880677988        5.6232612359
  H         9.5066765707        9.8739829447       10.6013813379
      57
 i =      785, time =      392.500, E =      -287.9510830127
  C        17.2952664042        9.6794605709        5.9268230645
  C        16.3268694684        9.6772063220        6.9217399028
  C        16.7747411494        9.5940371849        8.2352876199
  C        18.1383504132        9.6589994739        8.5803539663
  C        19.0642053449        9.6250632171        7.5076560321
  C        18.6484893568        9.6332141875        6.2232364392
  C        15.8336870614        9.4231612338        9.3664019271
  C        14.4377020314        9.4436231840        9.1195025620
  C        13.9369754458       10.0007804777        7.7700015206
  C        14.8677218429        9.6099667423        6.5458018659
  C        13.5991050958        8.8825374298       10.1274782434
  C        12.0899943032        8.9036250667       10.0013254147
  C        11.7154292877        9.9060717005        8.8989332421
  C        12.4933084933        9.5634237655        7.6070070517
  C        11.4192299873        7.5328179301        9.6655680061
  C        10.5285104614        7.4676889498        8.5156587745
  C         9.6926458403        8.5378339763        8.2568353030
  C        10.2414943911        9.9677461490        8.6606860631
  N         9.3364219898       10.4932815442        9.7797967393
  C         9.8862957984       11.8167640909       10.3482494604
  O        11.4874895426        9.3335180586       11.2532540970
  O        11.6756816295        6.4957442905       10.3740980020
  C         9.9787340965        6.0691982513        8.3252570241
  O         9.7163178833        5.3146156619        9.4174854252
  O         8.6574448061        8.5580051028        7.5760546495
  O        14.0387747522        8.6305105229       11.3408492177
  O        14.4829792620        8.2677158607        6.2621315312
  O        16.1871184649        9.0969625932       10.5523968162
  O        18.5759688241        9.6282228828        9.8262555925
  N         9.5018247860        5.7028075277        7.1592334740
  C         7.8994046782       10.5424685145        9.2648287456
  H        17.0171476465        9.7999085051        4.8883976660
  H        19.3427260600        9.6297447954        5.4161662432
  H         9.9874989425       10.6470431952        7.8085113831
  H        15.2924946367        7.7589867702        6.0901083790
  H        13.9675948036       11.0874822396        7.8352433100
  H        12.0211955004       10.0528306187        6.7369740973
  H        12.4496233581        8.4551863509        7.4783482688
  H        17.8345681554        9.4528593645       10.3786098743
  H        15.1185574729        8.8498043715       11.2791508073
  H         7.5693491006        9.5282795437        9.0839158182
  H         7.2839467925       10.9880377521       10.1150312426
  H         7.8020177639       11.1956726532        8.4150743539
  H        10.8665559412       11.6174966011       10.8142799138
  H         9.8119130252       12.4946934610        9.5311149262
  H         9.1784205036       12.1610705204       11.0840742095
  H         9.0328882692        4.8469032250        7.0240552187
  H         9.8332411785        6.2100272039        6.3793335778
  H        11.8261050839        8.7840760517       11.9942353335
  H        12.0628275005       10.8904243987        9.2611406552
  C        14.4777324095       10.5626408622        5.4065693971
  H        20.0986994264        9.5936199760        7.8052921453
  H        10.6802573632        5.7200696754        9.9980755568
  H        14.8219407274       10.2606849521        4.3960771524
  H        13.3926238514       10.4844333758        5.2268831989
  H        14.6902020555       11.7075190860        5.6263669579
  H         9.4960551221        9.8699263206       10.6143182242
      57
 i =      786, time =      393.000, E =      -287.9471316349
  C        17.2990791616        9.6817735510        5.9252963897
  C        16.3251090226        9.6775228155        6.9165518737
  C        16.7726658270        9.5907186719        8.2320517140
  C        18.1367107258        9.6589045215        8.5810910728
  C        19.0625063253        9.6247746061        7.5082531806
  C        18.6446197612        9.6315950898        6.2226133925
  C        15.8353081459        9.4240278453        9.3671826682
  C        14.4405209931        9.4464519409        9.1194843554
  C        13.9413723468        9.9998708743        7.7683930781
  C        14.8665488949        9.6126011874        6.5430127094
  C        13.6014192671        8.8831843562       10.1279958050
  C        12.0893349959        8.9072522913       10.0014768984
  C        11.7151522916        9.9068625596        8.9006951471
  C        12.4938289908        9.5637728149        7.6083101920
  C        11.4193771175        7.5342994738        9.6686361543
  C        10.5322269879        7.4657571380        8.5159987155
  C         9.6884464863        8.5391884099        8.2551689178
  C        10.2430106907        9.9663916078        8.6584745800
  N         9.3394927373       10.4921895372        9.7793552293
  C         9.8872176386       11.8150867289       10.3454402045
  O        11.4884176059        9.3348240910       11.2521417041
  O        11.6747620196        6.4970410197       10.3741758681
  C         9.9768755345        6.0687620558        8.3235785031
  O         9.7118668785        5.3166225044        9.4153247535
  O         8.6559590853        8.5578544663        7.5774462150
  O        14.0400636685        8.6282284523       11.3406578258
  O        14.4826573050        8.2680395153        6.2638416811
  O        16.1852317421        9.0998954262       10.5509444679
  O        18.5728412172        9.6266464009        9.8252989296
  N         9.5072123510        5.7038666592        7.1598477326
  C         7.8998966856       10.5399071712        9.2671068856
  H        17.0189681889        9.8011495366        4.8805111284
  H        19.3418916376        9.6239550055        5.4295676400
  H         9.9796175422       10.6562945539        7.8022123770
  H        15.2820547040        7.7673749193        6.0878131165
  H        13.9717867275       11.0765276765        7.8332936582
  H        12.0179917679       10.0578427925        6.7485298455
  H        12.4620679990        8.4694861630        7.4879430721
  H        17.8367397644        9.4477073187       10.3675100032
  H        15.1197661468        8.8541273119       11.2871104725
  H         7.5677120744        9.5271440388        9.0704193993
  H         7.2815366904       10.9684480418       10.1308835223
  H         7.8102369798       11.1988352511        8.4157568819
  H        10.8715890093       11.6243798626       10.8192639607
  H         9.8087235128       12.4924967882        9.5220455472
  H         9.1806358233       12.1660252045       11.0813165707
  H         9.0442174183        4.8429246614        7.0249896968
  H         9.8609423027        6.2109112456        6.3710120000
  H        11.8332789450        8.7819632213       11.9995908932
  H        12.0600276140       10.8957420732        9.2646133068
  C        14.4787907919       10.5596936941        5.4069873587
  H        20.0954057718        9.5976149453        7.8085434256
  H        10.6718449693        5.7161885346        9.9892037004
  H        14.8241173482       10.2554014919        4.3927482907
  H        13.3918425677       10.4750320315        5.2249217493
  H        14.6851934572       11.7213442093        5.6283539745
  H         9.4840350953        9.8656913822       10.6254838122
      57
 i =      787, time =      393.500, E =      -287.9441755502
  C        17.3026415517        9.6841503057        5.9235866025
  C        16.3234222045        9.6778119214        6.9112205340
  C        16.7704607093        9.5874825194        8.2293860460
  C        18.1351357718        9.6586909207        8.5813760838
  C        19.0609176524        9.6245327754        7.5093035429
  C        18.6407196069        9.6300020726        6.2219627501
  C        15.8367190806        9.4248270391        9.3676957640
  C        14.4430595203        9.4491542591        9.1194034501
  C        13.9458461113        9.9987952538        7.7669569936
  C        14.8651773772        9.6153605534        6.5404795922
  C        13.6038969237        8.8841817328       10.1283585747
  C        12.0885517828        8.9106737621       10.0016361928
  C        11.7150135451        9.9078472146        8.9025956838
  C        12.4943119336        9.5641105846        7.6096201970
  C        11.4196161083        7.5357601185        9.6715209607
  C        10.5360539133        7.4632699209        8.5165639896
  C         9.6842755951        8.5410021146        8.2533239969
  C        10.2442580023        9.9649521091        8.6561090363
  N         9.3427182977       10.4910920580        9.7791068993
  C         9.8879988924       11.8132242504       10.3426114297
  O        11.4893286500        9.3361278185       11.2510779868
  O        11.6737762536        6.4983945733       10.3742144987
  C         9.9749486136        6.0683079749        8.3224896498
  O         9.7076611530        5.3189176831        9.4129065129
  O         8.6543859438        8.5575593205        7.5787810042
  O        14.0412566763        8.6258768447       11.3405034985
  O        14.4823107162        8.2682843905        6.2655244220
  O        16.1836867372        9.1028357991       10.5496560235
  O        18.5701775975        9.6252082902        9.8241944222
  N         9.5127284713        5.7050798954        7.1604170626
  C         7.9002746929       10.5375261156        9.2699876438
  H        17.0204201647        9.8019781084        4.8727829400
  H        19.3431061793        9.6181060883        5.4408603000
  H         9.9728116100       10.6637470952        7.7973903055
  H        15.2727417085        7.7747834138        6.0849911503
  H        13.9761057142       11.0675093747        7.8316434060
  H        12.0147939988       10.0623523502        6.7600952199
  H        12.4745319470        8.4846485539        7.4964930646
  H        17.8334264030        9.4411702820       10.3616171466
  H        15.1200791756        8.8579333587       11.2938704554
  H         7.5659330198        9.5259638197        9.0563821025
  H         7.2808324380       10.9479071903       10.1440852594
  H         7.8188813936       11.2022369109        8.4154293227
  H        10.8754875671       11.6319047542       10.8229473808
  H         9.8072024979       12.4922842594        9.5116552783
  H         9.1819888383       12.1710153135       11.0799592435
  H         9.0539347603        4.8357278575        7.0256139028
  H         9.8879618634        6.2126004576        6.3609681241
  H        11.8404870636        8.7805232450       12.0033317227
  H        12.0572829723       10.9004866230        9.2676144642
  C        14.4797631057       10.5571444655        5.4072460637
  H        20.0933511726        9.6015905044        7.8114161905
  H        10.6623159879        5.7116437295        9.9816236985
  H        14.8276966633       10.2508611428        4.3909715956
  H        13.3911193712       10.4660031023        5.2239035756
  H        14.6798415968       11.7287767986        5.6290721634
  H         9.4708882443        9.8617099439       10.6341590727
      57
 i =      788, time =      394.000, E =      -287.9428771212
  C        17.3059014105        9.6866064887        5.9216308470
  C        16.3218185728        9.6780764648        6.9057434205
  C        16.7681246677        9.5843146013        8.2272602650
  C        18.1336086109        9.6583544634        8.5811846614
  C        19.0594152049        9.6243391404        7.5108010210
  C        18.6368083057        9.6284248300        6.2213461582
  C        15.8379117786        9.4255685541        9.3679139878
  C        14.4453240667        9.4517374091        9.1192650356
  C        13.9503973466        9.9975176359        7.7656881624
  C        14.8636173232        9.6182344306        6.5381992770
  C        13.6065417448        8.8855407779       10.1285563307
  C        12.0876576371        8.9138943145       10.0018128918
  C        11.7150217673        9.9090477324        8.9046376808
  C        12.4947920471        9.5645307390        7.6109881309
  C        11.4199438288        7.5372050249        9.6742263304
  C        10.5399655160        7.4602713160        8.5173314371
  C         9.6801945467        8.5432276827        8.2513264138
  C        10.2452213861        9.9634527877        8.6535600337
  N         9.3460913263       10.4899504334        9.7790873388
  C         9.8886512898       11.8112122440       10.3397335992
  O        11.4902451792        9.3374184777       11.2500985772
  O        11.6727218542        6.4998091173       10.3742223771
  C         9.9729824478        6.0678710801        8.3220055420
  O         9.7036692365        5.3214986119        9.4102304489
  O         8.6526870256        8.5571193446        7.5800518977
  O        14.0423660014        8.6234482048       11.3403899323
  O        14.4818678834        8.2684955902        6.2672042621
  O        16.1824867813        9.1057964001       10.5485424846
  O        18.5679693094        9.6238992585        9.8229425388
  N         9.5184133450        5.7064613078        7.1608068776
  C         7.9005392084       10.5353137559        9.2734506717
  H        17.0216721348        9.8023691109        4.8656197818
  H        19.3466711722        9.6121674285        5.4496421461
  H         9.9672467571       10.6691074357        7.7943964203
  H        15.2655971914        7.7805538702        6.0813570496
  H        13.9805970961       11.0610675519        7.8303255803
  H        12.0115113452       10.0664392835        6.7713966109
  H        12.4868842617        8.4995433209        7.5038293174
  H        17.8244891505        9.4331548899       10.3610617128
  H        15.1193973825        8.8611982522       11.2993682190
  H         7.5641742451        9.5249009292        9.0418166260
  H         7.2818794138       10.9264364124       10.1545066264
  H         7.8278603179       11.2057356937        8.4145631117
  H        10.8780403784       11.6400679611       10.8251692855
  H         9.8073822696       12.4936680192        9.5003606792
  H         9.1825879178       12.1759654384       11.0797901092
  H         9.0624131960        4.8258432887        7.0259422713
  H         9.9138396943        6.2142067198        6.3505038166
  H        11.8475225629        8.7801386847       12.0049423703
  H        12.0545274341       10.9044987330        9.2700790762
  C        14.4806341991       10.5550057802        5.4073166168
  H        20.0925291584        9.6055427180        7.8138833194
  H        10.6515712484        5.7064164113        9.9753768115
  H        14.8326210688       10.2471394113        4.3909334489
  H        13.3906148948       10.4573460178        5.2238103642
  H        14.6740991101       11.7295116551        5.6284576929
  H         9.4567723099        9.8582611922       10.6399184784
      57
 i =      789, time =      394.500, E =      -287.9434132625
  C        17.3087725275        9.6891306124        5.9193925994
  C        16.3203234464        9.6783164837        6.9001804100
  C        16.7656793156        9.5812359705        8.2256628714
  C        18.1321287657        9.6578935216        8.5805083062
  C        19.0579989690        9.6241971618        7.5127169600
  C        18.6329671066        9.6268699679        6.2208135600
  C        15.8388676996        9.4262534128        9.3678081209
  C        14.4472977710        9.4541803992        9.1190753437
  C        13.9549777811        9.9960333118        7.7645965201
  C        14.8618966637        9.6211806162        6.5361927530
  C        13.6093251049        8.8872575975       10.1285779947
  C        12.0866755971        8.9168854714       10.0020137342
  C        11.7151824312        9.9104665613        8.9067997749
  C        12.4952967258        9.5651279269        7.6124489322
  C        11.4203541399        7.5386219049        9.6767267057
  C        10.5438930683        7.4568392590        8.5182681130
  C         9.6763087494        8.5457923380        8.2492241795
  C        10.2458810110        9.9619261411        8.6508368741
  N         9.3495652312       10.4887465974        9.7793202209
  C         9.8891664956       11.8091177222       10.3368038006
  O        11.4911759550        9.3386787616       11.2492381239
  O        11.6716075222        6.5012739725       10.3742092763
  C         9.9710290064        6.0674913558        8.3221398478
  O         9.6998995465        5.3243322598        9.4073264040
  O         8.6508424075        8.5565386624        7.5812371709
  O        14.0433917417        8.6209611141       11.3403201569
  O        14.4812777561        8.2687050698        6.2688844781
  O        16.1816483607        9.1087595184       10.5476257349
  O        18.5661773704        9.6227110632        9.8215953402
  N         9.5242316126        5.7079799291        7.1608890849
  C         7.9006954359       10.5332783861        9.2774227607
  H        17.0228579602        9.8023024025        4.8594294464
  H        19.3526336411        9.6061738543        5.4556665720
  H         9.9630993619       10.6721389629        7.7934757902
  H        15.2614907329        7.7841340332        6.0767059023
  H        13.9852528842       11.0577072639        7.8293785608
  H        12.0080900937       10.0701464200        6.7820448032
  H        12.4988778949        8.5128154572        7.5097154316
  H        17.8107315985        9.4238739107       10.3652943262
  H        15.1176449405        8.8638572627       11.3035227768
  H         7.5626254054        9.5241561382        9.0269081203
  H         7.2846116175       10.9043600008       10.1620546361
  H         7.8369869692       11.2091191066        8.4136721982
  H        10.8791083474       11.6487494672       10.8258015079
  H         9.8092804864       12.4961764694        9.4887841445
  H         9.1825972424       12.1807196018       11.0805256858
  H         9.0700757476        4.8142019639        7.0260358775
  H         9.9378715120        6.2149529528        6.3408927835
  H        11.8541728903        8.7810699099       12.0040718008
  H        12.0517454912       10.9076391029        9.2719408173
  C        14.4813768716       10.5532959534        5.4071738685
  H        20.0928696714        9.6094267157        7.8158832207
  H        10.6396400939        5.7005593027        9.9705623915
  H        14.8387904278       10.2443179496        4.3927421971
  H        13.3904686480       10.4491473235        5.2246022349
  H        14.6680264433       11.7234836049        5.6265047661
  H         9.4420263571        9.8555565526       10.6424362617
      57
 i =      790, time =      395.000, E =      -287.9455013852
  C        17.3111745264        9.6917055683        5.9168511110
  C        16.3189604876        9.6785321629        6.8946035322
  C        16.7631493839        9.5782715016        8.2245721789
  C        18.1306971354        9.6573081461        8.5793617751
  C        19.0566773002        9.6241095923        7.5150069348
  C        18.6293014669        9.6253455264        6.2203936081
  C        15.8395737532        9.4268816362        9.3673560344
  C        14.4489668574        9.4564608660        9.1188412177
  C        13.9595325331        9.9943656227        7.7636923105
  C        14.8600494578        9.6241511525        6.5344786216
  C        13.6122084868        8.8893192437       10.1284168785
  C        12.0856318215        8.9196199555       10.0022435590
  C        11.7154948646        9.9120932218        8.9090532327
  C        12.4958487262        9.5659881050        7.6140297609
  C        11.4208393143        7.5399952274        9.6789966020
  C        10.5477622126        7.4530636459        8.5193374012
  C         9.6727236336        8.5486141951        8.2470683081
  C        10.2462270529        9.9603983820        8.6479665990
  N         9.3530849511       10.4874738080        9.7798120280
  C         9.8895270203       11.8070166068       10.3338225629
  O        11.4921235837        9.3398979038       11.2485180913
  O        11.6704450219        6.5027760580       10.3741863716
  C         9.9691423467        6.0672083339        8.3228872070
  O         9.6963598969        5.3273746388        9.4042333841
  O         8.6488384344        8.5558243111        7.5823149266
  O        14.0443333737        8.6184384750       11.3402945372
  O        14.4805194594        8.2689266928        6.2705596117
  O        16.1811833853        9.1117045588       10.5469238240
  O        18.5647193415        9.6216246443        9.8202342496
  N         9.5301257355        5.7095774970        7.1605611583
  C         7.9007585358       10.5314239009        9.2818040778
  H        17.0240818512        9.8017773554        4.8545117573
  H        19.3607512883        9.6001753163        5.4589897885
  H         9.9604759603       10.6727541650        7.7947036087
  H        15.2608239343        7.7852795463        6.0709467940
  H        13.9900493682       11.0576196287        7.8288228736
  H        12.0044955273       10.0735142235        6.7916709210
  H        12.5102759963        8.5231920123        7.5139553746
  H        17.7936639406        9.4137511965       10.3731821368
  H        15.1147878507        8.8658485867       11.3063117288
  H         7.5614755219        9.5239344390        9.0118827476
  H         7.2888299291       10.8821041989       10.1668296302
  H         7.8460567751       11.2121683117        8.4132678486
  H        10.8786781818       11.6577830587       10.8248012232
  H         9.8128647367       12.4992951688        9.4775914719
  H         9.1822297497       12.1851012439       11.0818196191
  H         9.0774066962        4.8019299730        7.0259867561
  H         9.9594331856        6.2142542716        6.3331742465
  H        11.8603004781        8.7834194597       12.0006079787
  H        12.0489484676       10.9098483805        9.2731688416
  C        14.4819636066       10.5520117031        5.4068019865
  H        20.0942171977        9.6131943819        7.8173542411
  H        10.6266049726        5.6941596116        9.9672542435
  H        14.8460891171       10.2424318393        4.3963887015
  H        13.3907775073       10.4414890457        5.2261999863
  H        14.6617389134       11.7109929306        5.6232816083
  H         9.4270393476        9.8536903593       10.6416061434
      57
 i =      791, time =      395.500, E =      -287.9485854335
  C        17.3130890144        9.6943691216        5.9139420981
  C        16.3177201916        9.6787287070        6.8889653366
  C        16.7605031406        9.5753811655        8.2239354806
  C        18.1292831336        9.6565855934        8.5777523505
  C        19.0554359704        9.6240767923        7.5176677981
  C        18.6258519379        9.6238253641        6.2200858209
  C        15.8400373278        9.4274662105        9.3665312819
  C        14.4503574464        9.4586075318        9.1185641436
  C        13.9641068503        9.9925272195        7.7629664963
  C        14.8580711087        9.6271626768        6.5330348036
  C        13.6152122096        8.8917544035       10.1280657651
  C        12.0845303830        8.9221340334       10.0025104400
  C        11.7159607151        9.9139436798        8.9114155582
  C        12.4964783328        9.5671964514        7.6157846103
  C        11.4214021929        7.5413381557        9.6810623074
  C        10.5515846582        7.4489530427        8.5205260800
  C         9.6694592158        8.5516721519        8.2448599720
  C        10.2462659410        9.9588533352        8.6449253458
  N         9.3566711398       10.4861068543        9.7805649749
  C         9.8897164434       11.8049388977       10.3307260635
  O        11.4931063984        9.3411001947       11.2479304119
  O        11.6692222966        6.5043355960       10.3741653462
  C         9.9673335019        6.0670541947        8.3242443503
  O         9.6929766963        5.3306448086        9.4009252230
  O         8.6466210762        8.5549686067        7.5832890496
  O        14.0452105585        8.6158480146       11.3403104047
  O        14.4795897172        8.2691577149        6.2722522976
  O        16.1810909305        9.1146767181       10.5464351756
  O        18.5634622179        9.6205912257        9.8189193503
  N         9.5361591147        5.7112169692        7.1597427996
  C         7.9007547988       10.5297077458        9.2865774721
  H        17.0254401596        9.8007985223        4.8509331383
  H        19.3707177979        9.5940994330        5.4599979797
  H         9.9593596810       10.6710131030        7.7980298788
  H        15.2634409970        7.7841223330        6.0639977212
  H        13.9950599328       11.0606759170        7.8286487257
  H        12.0006374943       10.0766460262        6.8001665771
  H        12.5211154001        8.5298864803        7.5164964301
  H        17.7746895801        9.4030861868       10.3835173243
  H        15.1107668000        8.8671582048       11.3078258415
  H         7.5608787828        9.5244217968        8.9966493830
  H         7.2943129821       10.8596559416       10.1692193625
  H         7.8550600432       11.2147562435        8.4138129284
  H        10.8768405483       11.6671761833       10.8221768562
  H         9.8181444740       12.5025927854        9.4671691731
  H         9.1817074225       12.1890268779       11.0833306628
  H         9.0850365301        4.7898960814        7.0258904548
  H         9.9785017266        6.2117127099        6.3279327138
  H        11.8659894638        8.7871926708       11.9945858358
  H        12.0461092614       10.9111958689        9.2737935991
  C        14.4823801132       10.5510995305        5.4061844383
  H        20.0963850782        9.6168815566        7.8182703305
  H        10.6122910498        5.6871848766        9.9654353126
  H        14.8545692213       10.2414314645        4.4018431528
  H        13.3915977269       10.4342711316        5.2285294237
  H        14.6552566153       11.6923840725        5.6188481125
  H         9.4118855804        9.8525966769       10.6375052465
      57
 i =      792, time =      396.000, E =      -287.9518980651
  C        17.3144616624        9.6971104417        5.9106593024
  C        16.3166154405        9.6789074057        6.8833229907
  C        16.7577544949        9.5725799974        8.2237159374
  C        18.1278823224        9.6557232404        8.5757216697
  C        19.0542906004        9.6241005863        7.5206477283
  C        18.6227369887        9.6223106497        6.2198830384
  C        15.8402570557        9.4280071976        9.3653210504
  C        14.4514665302        9.4606076470        9.1182492065
  C        13.9686623418        9.9905840239        7.7624279660
  C        14.8559922019        9.6301776684        6.5318690328
  C        13.6183000284        8.8945520483       10.1275226172
  C        12.0833947320        8.9244162464       10.0028169384
  C        11.7165720773        9.9159962998        8.9138602190
  C        12.4972016403        9.5687934803        7.6177295528
  C        11.4220371121        7.5426374740        9.6829091208
  C        10.5553023267        7.4445851381        8.5218008619
  C         9.6665948100        8.5548942778        8.2426372122
  C        10.2460045107        9.9572939933        8.6417531070
  N         9.3602795472       10.4846527631        9.7815586106
  C         9.8897064649       11.8029497960       10.3275068227
  O        11.4941204661        9.3422953645       11.2474677106
  O        11.6679488680        6.5059456524       10.3741593859
  C         9.9656476149        6.0670649622        8.3261813800
  O         9.6897374084        5.3341041845        9.3974345542
  O         8.6441760996        8.5539771043        7.5841430750
  O        14.0460243241        8.6132035413       11.3403633792
  O        14.4785298510        8.2693716670        6.2739456210
  O        16.1813780853        9.1176683576       10.5461672861
  O        18.5623028835        9.6195819240        9.8177295880
  N         9.5422839946        5.7128265719        7.1583886648
  C         7.9007192785       10.5281168413        9.2916361586
  H        17.0269705419        9.7993942227        4.8487268406
  H        19.3818991308        9.5879943514        5.4591945046
  H         9.9597247116       10.6670838590        7.8032451199
  H        15.2687159275        7.7810821061        6.0560155511
  H        14.0002636169       11.0664727429        7.8288411711
  H        11.9965213357       10.0795636985        6.8073011931
  H        12.5312367262        8.5323002403        7.5172592573
  H        17.7554535608        9.3923723517       10.3949605021
  H        15.1056131390        8.8677379881       11.3081450463
  H         7.5609979427        9.5257835399        8.9813988066
  H         7.3006555787       10.8374507440       10.1696921610
  H         7.8638151199       11.2167408903        8.4157218100
  H        10.8737923790       11.6767525707       10.8180163702
  H         9.8250336853       12.5056239519        9.4580422988
  H         9.1812537682       12.1923375998       11.0846962799
  H         9.0933997534        4.7791102483        7.0258313117
  H         9.9947855820        6.2071220860        6.3256287026
  H        11.8712971273        8.7922167193       11.9863046677
  H        12.0432736221       10.9117832861        9.2738531751
  C        14.4826006043       10.5505055913        5.4053167668
  H        20.0991224028        9.6204550796        7.8185835771
  H        10.5967868338        5.6797382365        9.9651425627
  H        14.8641643014       10.2412641475        4.4089216229
  H        13.3929327851       10.4275218447        5.2314612908
  H        14.6487605143       11.6685605961        5.6133873709
  H         9.3969230107        9.8521286868       10.6304080460
      57
 i =      793, time =      396.500, E =      -287.9545556196
  C        17.3152492389        9.6999056743        5.9070257138
  C        16.3156591845        9.6790690976        6.8777575882
  C        16.7549290824        9.5698935771        8.2238694255
  C        18.1264956362        9.6547230190        8.5733357317
  C        19.0532644027        9.6241819263        7.5238733668
  C        18.6200858052        9.6208080158        6.2197691078
  C        15.8402374667        9.4285012533        9.3637284528
  C        14.4522912268        9.4624426759        9.1179024759
  C        13.9731424775        9.9886281482        7.7620868190
  C        14.8538533154        9.6331470497        6.5309887122
  C        13.6214192118        8.8976843826       10.1267920212
  C        12.0822534363        8.9264510390       10.0031621827
  C        11.7173135478        9.9182118662        8.9163477703
  C        12.4980272433        9.5707725178        7.6198602709
  C        11.4227356336        7.5438744186        9.6845182669
  C        10.5588454422        7.4400565083        8.5231238810
  C         9.6642083971        8.5581956381        8.2404420299
  C        10.2454605948        9.9557207702        8.6385153188
  N         9.3638520880       10.4831341080        9.7827523665
  C         9.8894682273       11.8011146854       10.3241736624
  O        11.4951525080        9.3434961301       11.2471110673
  O        11.6666404057        6.5075929956       10.3741824143
  C         9.9641328376        6.0672738602        8.3286413833
  O         9.6866375199        5.3376966571        9.3938114359
  O         8.6415054062        8.5528609922        7.5848618990
  O        14.0467712592        8.6105293964       11.3404461650
  O        14.4774090188        8.2695274646        6.2756088239
  O        16.1820457740        9.1206610871       10.5461217908
  O        18.5611569442        9.6185752472        9.8167322960
  N         9.5484283006        5.7143298100        7.1564950457
  C         7.9006973064       10.5266393294        9.2968438094
  H        17.0286650709        9.7976163021        4.8477938422
  H        19.3934995619        9.5819421047        5.4572031645
  H         9.9614694288       10.6612954466        7.8099611835
  H        15.2756257911        7.7768324403        6.0473097639
  H        14.0056119316       11.0743370277        7.8293678529
  H        11.9922076693       10.0822539260        6.8128975781
  H        12.5404525704        8.5303504717        7.5162403462
  H        17.7374110235        9.3820964254       10.4062784713
  H        15.0994363344        8.8675510827       11.3073979616
  H         7.5619688366        9.5281316640        8.9663803775
  H         7.3073197883       10.8160396072       10.1688937826
  H         7.8721045321       11.2180357097        8.4193115861
  H        10.8698448430       11.6862838450       10.8124983058
  H         9.8333712989       12.5079995989        9.4506619441
  H         9.1810679275       12.1948842382       11.0855763670
  H         9.1027927373        4.7704488800        7.0258677376
  H        10.0081009848        6.2004864664        6.3264324417
  H        11.8763523430        8.7981546788       11.9763164329
  H        12.0405174046       10.9117860583        9.2734199373
  C        14.4825994772       10.5501453318        5.4042043755
  H        20.1021418046        9.6238689904        7.8182621111
  H        10.5802757575        5.6719737561        9.9663919190
  H        14.8747741690       10.2418330565        4.4173138868
  H        13.3947278347       10.4212784894        5.2348239184
  H        14.6425087900       11.6409738910        5.6071915651
  H         9.3825677694        9.8520192495       10.6208292211
      57
 i =      794, time =      397.000, E =      -287.9557273780
  C        17.3154372665        9.7027625479        5.9030371151
  C        16.3148483137        9.6792167627        6.8722832848
  C        16.7520199090        9.5673143411        8.2243466382
  C        18.1251071243        9.6535761736        8.5706449811
  C        19.0523693366        9.6243219169        7.5273020977
  C        18.6179834693        9.6193059234        6.2197224492
  C        15.8399894765        9.4289494707        9.3617505297
  C        14.4528429162        9.4641187303        9.1175250874
  C        13.9775446384        9.9867381915        7.7619475313
  C        14.8516700145        9.6360584924        6.5303858404
  C        13.6245513214        8.9011556006       10.1258742882
  C        12.0811213053        8.9282524144       10.0035473120
  C        11.7181742710        9.9205698298        8.9188661470
  C        12.4989694376        9.5731091237        7.6221843986
  C        11.4234974083        7.5450449759        9.6858939016
  C        10.5621912115        7.4354090166        8.5244744704
  C         9.6623335417        8.5615321245        8.2382834477
  C        10.2446554192        9.9541062524        8.6352501149
  N         9.3673756899       10.4815647217        9.7841049042
  C         9.8889725641       11.7994660908       10.3206997056
  O        11.4961966726        9.3447362251       11.2468257182
  O        11.6652971143        6.5092843313       10.3742488432
  C         9.9628147522        6.0677134722        8.3315783339
  O         9.6836296471        5.3414063144        9.3900654228
  O         8.6385863827        8.5516196198        7.5854431025
  O        14.0474548840        8.6078174092       11.3405501277
  O        14.4762936291        8.2695805258        6.2772272641
  O        16.1830973627        9.1236736386       10.5462923512
  O        18.5599459454        9.6175427844        9.8159627223
  N         9.5545967675        5.7156753400        7.1540725117
  C         7.9007413655       10.5252422441        9.3021229611
  H        17.0304967208        9.7955109787        4.8478868827
  H        19.4048360435        9.5759580137        5.4546527572
  H         9.9644403340       10.6540490038        7.8177196898
  H        15.2830590487        7.7721068975        6.0381581953
  H        14.0111159533       11.0835352361        7.8301909425
  H        11.9877480381       10.0847080232        6.8169382655
  H        12.5486930293        8.5244718856        7.5135057054
  H        17.7214473495        9.3725412391       10.4166014049
  H        15.0923399318        8.8665772836       11.3057440672
  H         7.5639051468        9.5315446645        8.9516517360
  H         7.3137698294       10.7957158887       10.1676008683
  H         7.8798158883       11.2186465200        8.4248321352
  H        10.8653433692       11.6956507590       10.8057988046
  H         9.8430520133       12.5094489463        9.4452540768
  H         9.1813011608       12.1965821227       11.0856941623
  H         9.1134966824        4.7644480400        7.0260244619
  H        10.0186046207        6.1919157691        6.3302197715
  H        11.8814309763        8.8046169203       11.9652414811
  H        12.0378978556       10.9114441041        9.2725911018
  C        14.4823520995       10.5498926059        5.4028436009
  H        20.1051921148        9.6271202112        7.8172929167
  H        10.5627777985        5.6639719044        9.9691952108
  H        14.8864308972       10.2430086946        4.4267273503
  H        13.3968988184       10.4154863258        5.2384603765
  H        14.6367378505       11.6112305445        5.6005736015
  H         9.3690465917        9.8518813988       10.6093687539
      57
 i =      795, time =      397.500, E =      -287.9549391300
  C        17.3150229161        9.7056335235        5.8987772073
  C        16.3141919586        9.6793505703        6.8670168847
  C        16.7490760312        9.5648833593        8.2250866735
  C        18.1237263452        9.6522958250        8.5677567539
  C        19.0516345118        9.6245186931        7.5308224740
  C        18.6165385867        9.6178216403        6.2197235551
  C        15.8395324800        9.4293426531        9.3594315804
  C        14.4531243716        9.4656114171        9.1171244387
  C        13.9817827628        9.9850299406        7.7620168679
  C        14.8494985704        9.6388460235        6.5300616094
  C        13.6276167892        8.9049020325       10.1247900924
  C        12.0800344135        8.9298030464       10.0039640300
  C        11.7191245177        9.9230005045        8.9213545893
  C        12.5000217713        9.5757043256        7.6246543502
  C        11.4243081507        7.5461230164        9.6870158119
  C        10.5652573782        7.4307698291        8.5258074304
  C         9.6610262762        8.5647994828        8.2362054459
  C        10.2436320454        9.9524454133        8.6320668072
  N         9.3707738035       10.4799955833        9.7855382416
  C         9.8882028900       11.7980561788       10.3171274346
  O        11.4972234987        9.3460306153       11.2465748241
  O        11.6639441716        6.5109949673       10.3743719731
  C         9.9617419903        6.0684056108        8.3348781606
  O         9.6807202801        5.3451464806        9.3862787268
  O         8.6354576826        8.5502760049        7.5858780358
  O        14.0480627772        8.6051096604       11.3406626209
  O        14.4752694989        8.2694869973        6.2787551037
  O        16.1845138817        9.1266691459       10.5466638730
  O        18.5586335252        9.6164801222        9.8154535011
  N         9.5606815535        5.7167948790        7.1512087586
  C         7.9009071232       10.5239188192        9.3073007039
  H        17.0323698152        9.7931734304        4.8486462221
  H        19.4150629488        9.5701727124        5.4521714237
  H         9.9683737352       10.6459943885        7.8257949771
  H        15.2897932875        7.7677095916        6.0290260769
  H        14.0166812165       11.0931164977        7.8312530724
  H        11.9833176829       10.0868426258        6.8194081659
  H        12.5557302121        8.5156214694        7.5092334893
  H        17.7084304158        9.3640910138       10.4250939954
  H        15.0846209058        8.8648287471       11.3033970641
  H         7.5668533284        9.5359770080        8.9375347136
  H         7.3193159163       10.7771281514       10.1666818194
  H         7.8866980684       11.2186438010        8.4323247201
  H        10.8607647634       11.7045589135       10.7982581740
  H         9.8537607429       12.5097669786        9.4420162184
  H         9.1820460753       12.1973489130       11.0848342922
  H         9.1254694925        4.7615190370        7.0262886691
  H        10.0264127563        6.1818402539        6.3365207414
  H        11.8867805937        8.8110099371       11.9540327355
  H        12.0355304570       10.9110442851        9.2714979101
  C        14.4818374644       10.5495898100        5.4012563608
  H        20.1079878849        9.6301451437        7.8157019947
  H        10.5446682416        5.6559776342        9.9735072268
  H        14.8989572766       10.2446143731        4.4366423959
  H        13.3992812117       10.4101895949        5.2421281526
  H        14.6318459341       11.5819435709        5.5940603657
  H         9.3568155033        9.8512346539       10.5969862117
      57
 i =      796, time =      398.000, E =      -287.9523578075
  C        17.3140214034        9.7085277434        5.8942594235
  C        16.3136803095        9.6794736384        6.8619628636
  C        16.7460891560        9.5625896481        8.2260372287
  C        18.1223342606        9.6508719618        8.5647268694
  C        19.0510699365        9.6247730255        7.5343902578
  C        18.6157967456        9.6163430327        6.2197560029
  C        15.8388836604        9.4296783653        9.3567861891
  C        14.4531504016        9.4669311202        9.1166989251
  C        13.9858591851        9.9835756669        7.7622983959
  C        14.8473497805        9.6415038139        6.5300037897
  C        13.6305980885        8.9089288043       10.1235441690
  C        12.0790052629        8.9311241393       10.0044102997
  C        11.7201506334        9.9254797232        8.9238028718
  C        12.5011941344        9.5784892276        7.6272600226
  C        11.4251696397        7.5471062301        9.6878922525
  C        10.5680329359        7.4261692379        8.5271074917
  C         9.6602924593        8.5679641079        8.2342008480
  C        10.2424216992        9.9506943579        8.6290159169
  N         9.3740446595       10.4784505857        9.7869952629
  C         9.8871380190       11.7968912431       10.3134334280
  O        11.4982228322        9.3474204558       11.2463135174
  O        11.6625796318        6.5127349240       10.3745667420
  C         9.9609335481        6.0693797101        8.3384757437
  O         9.6778542603        5.3489045920        9.3824593496
  O         8.6321049322        8.5488278706        7.5861739613
  O        14.0485928051        8.6023920413       11.3407716406
  O        14.4743898768        8.2692109745        6.2801813428
  O        16.1862955687        9.1296730748       10.5472197256
  O        18.5571749618        9.6153667047        9.8152080243
  N         9.5667024334        5.7176564312        7.1479712346
  C         7.9012502910       10.5226365827        9.3123236281
  H        17.0341979624        9.7906609828        4.8496279649
  H        19.4236694073        9.5645943716        5.4502399468
  H         9.9730264421       10.6377195574        7.8335277851
  H        15.2949198955        7.7642445584        6.0201642338
  H        14.0223241558       11.1023548182        7.8325147628
  H        11.9790357404       10.0885999625        6.8204426468
  H        12.5615033676        8.5048862062        7.5035921856
  H        17.6986565791        9.3568697627       10.4313284208
  H        15.0764941288        8.8623130770       11.3005462498
  H         7.5708673359        9.5413919523        8.9240372941
  H         7.3234264737       10.7604566180       10.1669544385
  H         7.8926657542       11.2181878463        8.4418362675
  H        10.8565060047       11.7129108687       10.7900988506
  H         9.8653594518       12.5088751063        9.4409059593
  H         9.1833402251       12.1971740529       11.0828559188
  H         9.1387704929        4.7617102797        7.0266182579
  H        10.0320096899        6.1706638986        6.3446775004
  H        11.8927843374        8.8168469658       11.9434561462
  H        12.0334798730       10.9108835360        9.2702636994
  C        14.4810290847       10.5490460175        5.3994352938
  H        20.1103468732        9.6329468158        7.8135171610
  H        10.5259910908        5.6480828160        9.9793391189
  H        14.9124191334       10.2464839735        4.4467084300
  H        13.4017235191       10.4053095342        5.2456474397
  H        14.6281532130       11.5554693635        5.5881140356
  H         9.3460237000        9.8495400785       10.5844850558
      57
 i =      797, time =      398.500, E =      -287.9488155827
  C        17.3124535399        9.7114589396        5.8894943567
  C        16.3133019364        9.6795891846        6.8571166461
  C        16.7430471090        9.5604196302        8.2271492930
  C        18.1209082082        9.6492904996        8.5616042425
  C        19.0506841801        9.6250865587        7.5379674048
  C        18.6157866224        9.6148567256        6.2198088999
  C        15.8380589723        9.4299521068        9.3538308740
  C        14.4529339391        9.4680896373        9.1162444758
  C        13.9897812547        9.9824385063        7.7627977600
  C        14.8452292438        9.6440306579        6.5302022632
  C        13.6334813619        8.9132499187       10.1221402497
  C        12.0780445041        8.9322385468       10.0048836303
  C        11.7212411280        9.9279883837        8.9262051286
  C        12.5024969877        9.5813969780        7.6299899677
  C        11.4260863977        7.5479934359        9.6885310989
  C        10.5705125345        7.4216269695        8.5283641155
  C         9.6601305522        8.5709999787        8.2322521728
  C        10.2410545098        9.9488017056        8.6261474250
  N         9.3771946327       10.4769519596        9.7884203749
  C         9.8857597033       11.7959651478       10.3095915708
  O        11.4991871453        9.3489474192       11.2460000857
  O        11.6611982347        6.5145184547       10.3748492802
  C         9.9604073732        6.0706685317        8.3423080806
  O         9.6749717104        5.3526743135        9.3786086536
  O         8.6285149752        8.5472687328        7.5863414431
  O        14.0490391544        8.5996442284       11.3408639100
  O        14.4736937326        8.2687235795        6.2815003850
  O        16.1884478421        9.1327179921       10.5479416135
  O        18.5555339953        9.6141831551        9.8152216932
  N         9.5726910447        5.7182365332        7.1444440692
  C         7.9018224345       10.5213657669        9.3171674021
  H        17.0358779038        9.7880256324        4.8503341535
  H        19.4302750278        9.5592187963        5.4492251640
  H         9.9781483896       10.6298438780        7.8402193287
  H        15.2977528281        7.7621720320        6.0117542941
  H        14.0280723888       11.1106261211        7.8339453350
  H        11.9750427636       10.0899040764        6.8202222869
  H        12.5659568519        8.4934115569        7.4967582295
  H        17.6922544053        9.3509473621       10.4350293633
  H        15.0682163050        8.8590419317       11.2973708743
  H         7.5759878943        9.5477126763        8.9111309189
  H         7.3256554732       10.7457910130       10.1691259116
  H         7.8976473189       11.2175121429        8.4533466391
  H        10.8529372005       11.7206290367       10.7815220887
  H         9.8777275357       12.5067790512        9.4417702643
  H         9.1851664767       12.1960762170       11.0796793590
  H         9.1533850305        4.7648528999        7.0269417457
  H        10.0360267862        6.1589008165        6.3538051674
  H        11.8998294295        8.8216899042       11.9342058160
  H        12.0318054255       10.9112547018        9.2690081055
  C        14.4798979611       10.5480574662        5.3973663562
  H        20.1121397689        9.6355320274        7.8107779033
  H        10.5067630080        5.6403707117        9.9867246847
  H        14.9269170937       10.2484555244        4.4565999836
  H        13.4040551574       10.4007608347        5.2488359870
  H        14.6259921959       11.5342481785        5.5832160688
  H         9.3367818231        9.8462391362       10.5726489092
      57
 i =      798, time =      399.000, E =      -287.9458373170
  C        17.3103905337        9.7143673906        5.8846155780
  C        16.3130530850        9.6796975869        6.8525916799
  C        16.7400154430        9.5584138265        8.2283462455
  C        18.1194598907        9.6475765205        8.5585135366
  C        19.0504924197        9.6254530162        7.5414274445
  C        18.6165141585        9.6133879250        6.2198755314
  C        15.8370955366        9.4301506791        9.3506643638
  C        14.4524939616        9.4690704717        9.1157670842
  C        13.9934581624        9.9816986310        7.7635076325
  C        14.8431935210        9.6463632583        6.5306421610
  C        13.6361806032        8.9177712710       10.1206195521
  C        12.0771863405        8.9331425746       10.0053682196
  C        11.7223579763        9.9304474454        8.9284969107
  C        12.5039056898        9.5842937004        7.6327598896
  C        11.4270408292        7.5487618613        9.6889244863
  C        10.5726325640        7.4172736468        8.5295368022
  C         9.6605318446        8.5738079725        8.2303844352
  C        10.2395953734        9.9467644198        8.6235809684
  N         9.3801547167       10.4755548938        9.7897279154
  C         9.8840941631       11.7952821497       10.3056774251
  O        11.5000896481        9.3506075235       11.2456110181
  O        11.6598279318        6.5163163386       10.3752287963
  C         9.9601941377        6.0722710934        8.3462121161
  O         9.6720777827        5.3563552762        9.3748260252
  O         8.6247638306        8.5456300927        7.5863906898
  O        14.0493813417        8.5969132617       11.3409226885
  O        14.4732216992        8.2680182912        6.2826787264
  O        16.1909210973        9.1357626879       10.5487895388
  O        18.5537246526        9.6129425322        9.8154822545
  N         9.5785311211        5.7185082702        7.1408205686
  C         7.9026488123       10.5201142697        9.3217169423
  H        17.0372561349        9.7853816614        4.8502297118
  H        19.4344783083        9.5541688051        5.4493948958
  H         9.9833637824       10.6231757848        7.8450163188
  H        15.2977892369        7.7618411811        6.0041158033
  H        14.0338108003       11.1172193103        7.8354851872
  H        11.9715966435       10.0906382717        6.8189758639
  H        12.5689388391        8.4825938412        7.4890961461
  H        17.6893859379        9.3464998201       10.4359615956
  H        15.0603027803        8.8551231940       11.2941222882
  H         7.5820982510        9.5546497739        8.8990866632
  H         7.3256578680       10.7334884345       10.1736288977
  H         7.9014611625       11.2169426060        8.4664521591
  H        10.8504585364       11.7274563583       10.7729240607
  H         9.8904314106       12.5036324733        9.4443092830
  H         9.1874007489       12.1941403139       11.0753798665
  H         9.1688295012        4.7704501027        7.0271531541
  H        10.0391381117        6.1474750180        6.3625716920
  H        11.9080572379        8.8251008237       11.9270417416
  H        12.0305955297       10.9124090926        9.2678722291
  C        14.4784497389       10.5464692500        5.3950893001
  H        20.1132531186        9.6378444347        7.8076125915
  H        10.4874759904        5.6331166860        9.9955068676
  H        14.9421844201       10.2503287211        4.4657791991
  H        13.4060323905       10.3965734524        5.2514285983
  H        14.6256991747       11.5209280530        5.5799144557
  H         9.3294023155        9.8409200726       10.5624674618
      57
 i =      799, time =      399.500, E =      -287.9446843286
  C        17.3078643298        9.7172772425        5.8796190392
  C        16.3129186025        9.6798025304        6.8483609455
  C        16.7369746262        9.5565514962        8.2295847551
  C        18.1179590792        9.6457087631        8.5554856061
  C        19.0504960892        9.6258753380        7.5447482414
  C        18.6179669081        9.6119210630        6.2199564483
  C        15.8360058050        9.4302666539        9.3473070607
  C        14.4518423988        9.4698897727        9.1152582379
  C        13.9969101419        9.9813930569        7.7644354967
  C        14.8412367235        9.6485105047        6.5313165195
  C        13.6386918840        8.9225236971       10.1189849424
  C        12.0764372939        8.9338642073       10.0058610319
  C        11.7234961729        9.9328547114        8.9306841632
  C        12.5054311723        9.5871415204        7.6355619216
  C        11.4280425472        7.5494142407        9.6890813271
  C        10.5744020034        7.4131084575        8.5306234267
  C         9.6614764521        8.5763773326        8.2285607470
  C        10.2380669680        9.9445320494        8.6213464001
  N         9.3829473220       10.4742615345        9.7908855675
  C         9.8821385148       11.7948091963       10.3016625443
  O        11.5009394750        9.3524290626       11.2451298240
  O        11.6584564455        6.5181512685       10.3757232203
  C         9.9603095793        6.0742235248        8.3501332179
  O         9.6690963105        5.3599547654        9.3711005625
  O         8.6208281747        8.5438972003        7.5863395083
  O        14.0496082812        8.5941664610       11.3409328690
  O        14.4729792759        8.2670838651        6.2837256610
  O        16.1937281102        9.1388548736       10.5497421577
  O        18.5517207304        9.6116267951        9.8159739704
  N         9.5842798110        5.7184739259        7.1372037084
  C         7.9037561572       10.5188604193        9.3260301446
  H        17.0382315987        9.7827597843        4.8488270869
  H        19.4362040814        9.5494059220        5.4508656400
  H         9.9884783478       10.6182185271        7.8473469667
  H        15.2948571363        7.7633810202        5.9972478925
  H        14.0395893694       11.1217917934        7.8371246892
  H        11.9688484551       10.0907238121        6.8169431524
  H        12.5704389017        8.4733660036        7.4807732078
  H        17.6899562535        9.3435061506       10.4340954683
  H        15.0530704684        8.8505793852       11.2909429376
  H         7.5892066340        9.5620527718        8.8877857460
  H         7.3233469931       10.7233916198       10.1806741487
  H         7.9040777179       11.2168515876        8.4810066355
  H        10.8492776641       11.7333673471       10.7644175720
  H         9.9033989337       12.4996130672        9.4481429889
  H         9.1899163404       12.1914520442       11.0700083242
  H         9.1849465082        4.7778677874        7.0271348792
  H        10.0422131111        6.1370332492        6.3697889082
  H        11.9176867119        8.8269671514       11.9222071159
  H        12.0298728969       10.9145530939        9.2669418307
  C        14.4766686341       10.5441617724        5.3925907890
  H        20.1136858292        9.6399017574        7.8040868694
  H        10.4680490603        5.6263720561       10.0057336004
  H        14.9583590943       10.2519840499        4.4740515510
  H        13.4074720252       10.3926551505        5.2532500673
  H        14.6274329383       11.5167517421        5.5784671663
  H         9.3239244071        9.8332161785       10.5544054059
      57
 i =      800, time =      400.000, E =      -287.9448308581
  C        17.3049631852        9.7201494638        5.8746034240
  C        16.3128864349        9.6799054325        6.8444888937
  C        16.7339733933        9.5548538571        8.2307963451
  C        18.1164071885        9.6437049770        8.5526118790
  C        19.0506941405        9.6263477077        7.5478376580
  C        18.6200868090        9.6104744251        6.2200562669
  C        15.8348235821        9.4302881032        9.3438566677
  C        14.4510038820        9.4705445919        9.1147189945
  C        14.0000803527        9.9815565935        7.7655698881
  C        14.8393940698        9.6504333515        6.5322071145
  C        13.6409557096        8.9274367469       10.1172766744
  C        12.0758205865        8.9344144823       10.0063475637
  C        11.7246284757        9.9351621963        8.9327270010
  C        12.5070503384        9.5898557803        7.6383276387
  C        11.4290805200        7.5499388783        9.6890044693
  C        10.5757914689        7.4092217108        8.5315992009
  C         9.6629205615        8.5786412842        8.2267795515
  C        10.2365195154        9.9421152095        8.6195086416
  N         9.3855332870       10.4730874860        9.7918531924
  C         9.8799428364       11.7945146705       10.2976116005
  O        11.5017377408        9.3543876225       11.2445689456
  O        11.6571007609        6.5200068783       10.3763408752
  C         9.9607691131        6.0765197841        8.3539332521
  O         9.6660167381        5.3634018993        9.3675029405
  O         8.6167726437        8.5420911463        7.5862088383
  O        14.0497012482        8.5914293392       11.3408778917
  O        14.4729630100        8.2659376161        6.2846326833
  O        16.1968226822        9.1419743330       10.5507565774
  O        18.5495449354        9.6102484334        9.8166682952
  N         9.5898758721        5.7181526857        7.1337725549
  C         7.9051319032       10.5176162169        9.3301049833
  H        17.0386984426        9.7802368150        4.8457409415
  H        19.4354674734        9.5449876254        5.4536053955
  H         9.9932486738       10.6154349993        7.8467534400
  H        15.2890849310        7.7667352373        5.9912154560
  H        14.0453326305       11.1240294189        7.8388284687
  H        11.9670086637       10.0900884319        6.8144065635
  H        12.5704251936        8.4666881285        7.4721251012
  H        17.6938122760        9.3419902482       10.4295235389
  H        15.0470121149        8.8455327888       11.2880212671
  H         7.5971519809        9.5695795473        8.8773372492
  H         7.3188875601       10.7154825751       10.1900234262
  H         7.9054154101       11.2176682610        8.4964992974
  H        10.8495175118       11.7382151519       10.7562523843
  H         9.9162905507       12.4950575025        9.4527210192
  H         9.1924832635       12.1881823187       11.0637897738
  H         9.2011475804        4.7861045961        7.0267538223
  H        10.0460444260        6.1284283664        6.3741404570
  H        11.9285718088        8.8273517025       11.9197639334
  H        12.0296543315       10.9177740101        9.2662971754
  C        14.4745925428       10.5411567275        5.3899210271
  H        20.1134855258        9.6416760187        7.8003552998
  H        10.4487904778        5.6203288510       10.0172176879
  H        14.9752074873       10.2533003990        4.4811210989
  H        13.4081624391       10.3890112863        5.2540845186
  H        14.6311456149       11.5219205099        5.5789444125
  H         9.3205181399        9.8231272653       10.5488510704
      57
 i =      801, time =      400.500, E =      -287.9476534259
  C        17.3017724482        9.7229590482        5.8696359538
  C        16.3129417734        9.6800082550        6.8410116914
  C        16.7310481272        9.5533311547        8.2319208442
  C        18.1147999456        9.6415766365        8.5499605564
  C        19.0510780596        9.6268653072        7.5506270728
  C        18.6227930231        9.6090613147        6.2201854386
  C        15.8335773025        9.4302043383        9.3404013341
  C        14.4500035719        9.4710383398        9.1141477075
  C        14.0029326155        9.9822021341        7.7668993109
  C        14.8376876868        9.6521066815        6.5332965046
  C        13.6429293339        8.9324588955       10.1155313372
  C        12.0753531587        8.9348106662       10.0068153313
  C        11.7257356602        9.9373427538        8.9346008617
  C        12.5087441654        9.5923833422        7.6410040438
  C        11.4301482675        7.5503298824        9.6887008260
  C        10.5767890323        7.4056793425        8.5324487069
  C         9.6648099898        8.5805517705        8.2250260502
  C        10.2349896500        9.9395370530        8.6180934209
  N         9.3878890196       10.4720225093        9.7926199397
  C         9.8775649979       11.7943536204       10.2935774856
  O        11.5025013026        9.3564507689       11.2439580674
  O        11.6557706405        6.5218752141       10.3770901852
  C         9.9615810597        6.0791532538        8.3574980899
  O         9.6628211490        5.3666461861        9.3640848002
  O         8.6126491302        8.5402253306        7.5860228820
  O        14.0496449753        8.5887141152       11.3407418547
  O        14.4731485865        8.2646062078        6.2854048699
  O        16.2001657387        9.1451198069       10.5517926184
  O        18.5472212721        9.6088146581        9.8175314619
  N         9.5953001004        5.7175915701        7.1306661378
  C         7.9067480312       10.5163932595        9.3339927496
  H        17.0385968337        9.7778627978        4.8407409115
  H        19.4324798106        9.5409328130        5.4574414499
  H         9.9975438772       10.6150022829        7.8430946839
  H        15.2808935289        7.7716600073        5.9859409055
  H        14.0509914724       11.1238254738        7.8405766970
  H        11.9662416370       10.0886965741        6.8116351700
  H        12.5689228813        8.4632231598        7.4634396034
  H        17.7006669735        9.3419010668       10.4224850968
  H        15.0425496231        8.8400932928       11.2854972750
  H         7.6057733992        9.5769012331        8.8677638980
  H         7.3126673605       10.7095816987       10.2011519324
  H         7.9054410151       11.2198300643        8.5124386437
  H        10.8511375375       11.7419129043       10.7485799052
  H         9.9288449701       12.4903526349        9.4574274932
  H         9.1948416650       12.1845268744       11.0569951812
  H         9.2168570437        4.7940121374        7.0258784012
  H        10.0512809566        6.1222876119        6.3746498542
  H        11.9404178965        8.8265686031       11.9194224140
  H        12.0299158738       10.9220555482        9.2659770133
  C        14.4722751790       10.5375760588        5.3871320599
  H        20.1127712272        9.6431545636        7.7965713327
  H        10.4298787787        5.6151219719       10.0297586266
  H        14.9925144022       10.2542150722        4.4868542642
  H        13.4079359047       10.3856379887        5.2537519990
  H        14.6365619612       11.5352186958        5.5811295381
  H         9.3192978456        9.8109135083       10.5458140604
      57
 i =      802, time =      401.000, E =      -287.9509400686
  C        17.2983646536        9.7256955342        5.8647469548
  C        16.3130690457        9.6801134779        6.8379410101
  C        16.7282219528        9.5519844594        8.2329077526
  C        18.1131270846        9.6393264422        8.5475763645
  C        19.0516349865        9.6274251972        7.5530706580
  C        18.6259955875        9.6076898055        6.2203604519
  C        15.8322875310        9.4300051761        9.3370142453
  C        14.4488640089        9.4713784219        9.1135396792
  C        14.0054489466        9.9833274660        7.7684154473
  C        14.8361273169        9.6535170822        6.5345712829
  C        13.6445847862        8.9375616536       10.1137800934
  C        12.0750470861        8.9350734655       10.0072542269
  C        11.7268070428        9.9393898856        8.9362953098
  C        12.5105003866        9.5947013554        7.6435560357
  C        11.4312446264        7.5505856066        9.6881778288
  C        10.5773950925        7.4025257337        8.5331635919
  C         9.6670898730        8.5820761327        8.2232746246
  C        10.2334987220        9.9368318298        8.6170896400
  N         9.3900040568       10.4710332068        9.7931999620
  C         9.8750640162       11.7942741541       10.2895969200
  O        11.5032597662        9.3585843331       11.2433376734
  O        11.6544681565        6.5237571315       10.3779813344
  C         9.9627519498        6.0821205969        8.3607407515
  O         9.6594832201        5.3696583838        9.3608791416
  O         8.6084934858        8.5383042745        7.5858068637
  O        14.0494280570        8.5860213800       11.3405089019
  O        14.4734949719        8.2631215991        6.2860592290
  O        16.2037305952        9.1483025097       10.5528154707
  O        18.5447729115        9.6073288914        9.8185273004
  N         9.6005804014        5.7168613396        7.1279664921
  C         7.9085698404       10.5152013573        9.3377841289
  H        17.0379151730        9.7756611218        4.8337651289
  H        19.4276040503        9.5372246343        5.4620858292
  H        10.0013480902       10.6168127554        7.8365358301
  H        15.2709380925        7.7777625850        5.9812112533
  H        14.0565448098       11.1212480753        7.8423664857
  H        11.9666667234       10.0865472449        6.8088589792
  H        12.5659908893        8.4633603918        7.4549399529
  H        17.7101299261        9.3431265223       10.4133354870
  H        15.0400059194        8.8343405798       11.2834601522
  H         7.6149325522        9.5837292385        8.8590170904
  H         7.3052064994       10.7054069271       10.2133738542
  H         7.9041511795       11.2237548872        8.5284132019
  H        10.8539591422       11.7444208942       10.7414562648
  H         9.9408879599       12.4858926867        9.4616394401
  H         9.1967210522       12.1806862899       11.0499087630
  H         9.2315747835        4.8004234899        7.0243868481
  H        10.0582972080        6.1189177881        6.3708615624
  H        11.9528400594        8.8251017649       11.9206527832
  H        12.0306004308       10.9272915644        9.2659810930
  C        14.4697765793       10.5336007888        5.3842683415
  H        20.1117130529        9.6443364039        7.7928770387
  H        10.4113532058        5.6108328179       10.0431576193
  H        15.0100857907       10.2547236583        4.4912735547
  H        13.4066797593       10.3825273748        5.2521020762
  H        14.6432534281       11.5545023932        5.5846089430
  H         9.3203507188        9.7970424523       10.5449878861
      57
 i =      803, time =      401.500, E =      -287.9534396256
  C        17.2947935935        9.7283619323        5.8599295976
  C        16.3132533749        9.6802241191        6.8352700299
  C        16.7255055087        9.5508082011        8.2337153800
  C        18.1113724125        9.6369466743        8.5454839505
  C        19.0523510056        9.6280269353        7.5551413841
  C        18.6296064701        9.6063631776        6.2206040852
  C        15.8309658716        9.4296798217        9.3337519018
  C        14.4476028261        9.4715737543        9.1128870228
  C        14.0076250373        9.9849224681        7.7701158436
  C        14.8347121913        9.6546593545        6.5360243961
  C        13.6459047983        8.9427409674       10.1120480676
  C        12.0749117119        8.9352247233       10.0076563861
  C        11.7278397827        9.9413151643        8.9378112180
  C        12.5123151526        9.5968133655        7.6459661862
  C        11.4323741357        7.5507065341        9.6874403244
  C        10.5776165706        7.3997891959        8.5337416170
  C         9.6697128126        8.5831918590        8.2214895323
  C        10.2320540842        9.9340408656        8.6164574051
  N         9.3918779024       10.4700687174        9.7936242631
  C         9.8724944960       11.7942234014       10.2856877652
  O        11.5040514429        9.3607586224       11.2427519254
  O        11.6531880953        6.5256631261       10.3790280105
  C         9.9642901277        6.0854257601        8.3635995864
  O         9.6559674976        5.3724283826        9.3579022190
  O         8.6043236427        8.5363230634        7.5855853916
  O        14.0490427237        8.5833391274       11.3401620573
  O        14.4739487261        8.2615175049        6.2866226203
  O        16.2075063470        9.1515476895       10.5537967212
  O        18.5422219252        9.6057915095        9.8196180740
  N         9.6057895320        5.7160471898        7.1256935655
  C         7.9105645013       10.5140483524        9.3415936385
  H        17.0366841590        9.7736325505        4.8249053456
  H        19.4213116047        9.5338156376        5.4671584850
  H        10.0047406244       10.6205266720        7.8274822328
  H        15.2600494325        7.7845410290        5.9766894991
  H        14.0619986562       11.1165030508        7.8442121865
  H        11.9683674999       10.0836686924        6.8062550575
  H        12.5616981941        8.4672691977        7.4467808330
  H        17.7217129555        9.3455024959       10.4025302206
  H        15.0395954332        8.8283120007       11.2819530809
  H         7.6245298396        9.5898319500        8.8509975072
  H         7.2970669512       10.7026294247       10.2259664958
  H         7.9015520272       11.2298200586        8.5441404174
  H        10.8577050779       11.7457292978       10.7348583840
  H         9.9523265294       12.4820410243        9.4647746132
  H         9.1978541923       12.1768506623       11.0428005028
  H         9.2449286024        4.8042863604        7.0221733636
  H        10.0671368675        6.1182836691        6.3628984462
  H        11.9654322667        8.8235110752       11.9228160851
  H        12.0316280515       10.9333096377        9.2662777216
  C        14.4671524845       10.5294209025        5.3813578395
  H        20.1105115840        9.6452275551        7.7893982116
  H        10.3931116569        5.6075004213       10.0572251364
  H        15.0277492606       10.2548708961        4.4945321739
  H        13.4043415194       10.3796719842        5.2490005591
  H        14.6507366480       11.5773155607        5.5888919145
  H         9.3237625798        9.7821036083       10.5458599767
      57
 i =      804, time =      402.000, E =      -287.9543320531
  C        17.2911207031        9.7309520115        5.8551810085
  C        16.3134798948        9.6803429177        6.8329995323
  C        16.7229198163        9.5498015211        8.2343028695
  C        18.1095280102        9.6344373650        8.5437082426
  C        19.0532078743        9.6286680767        7.5568104928
  C        18.6335174159        9.6050910613        6.2209432929
  C        15.8296255129        9.4292185258        9.3306803090
  C        14.4462418029        9.4716315450        9.1121838805
  C        14.0094490150        9.9869610930        7.7719917733
  C        14.8334440564        9.6555246124        6.5376445233
  C        13.6468686530        8.9479755157       10.1103686342
  C        12.0749564886        8.9352850204       10.0080125233
  C        11.7288294407        9.9431297800        8.9391459387
  C        12.5141792795        9.5987291100        7.6482144543
  C        11.4335381819        7.5506927435        9.6864945175
  C        10.5774607738        7.3975092155        8.5341791797
  C         9.6726221973        8.5838732472        8.2196408781
  C        10.2306633980        9.9312294673        8.6161423516
  N         9.3935029676       10.4690746976        9.7939289732
  C         9.8699231425       11.7941528332       10.2818782407
  O        11.5049133684        9.3629358136       11.2422475463
  O        11.6519286949        6.5275978430       10.3802403058
  C         9.9661974462        6.0890550448        8.3660121438
  O         9.6522556603        5.3749410123        9.3551795836
  O         8.6001730583        8.5342831573        7.5853836493
  O        14.0484878600        8.5806676362       11.3396848592
  O        14.4744446197        8.2598391854        6.2871253639
  O        16.2114691627        9.1548694860       10.5547064306
  O        18.5396112185        9.6042132212        9.8207546739
  N         9.6109960462        5.7152412524        7.1238289781
  C         7.9126911297       10.5129500293        9.3455163969
  H        17.0349772752        9.7717767450        4.8144495094
  H        19.4141992249        9.5306594355        5.4721658477
  H        10.0078393169       10.6256170540        7.8165648009
  H        15.2492607348        7.7913706552        5.9719658268
  H        14.0673412783       11.1099486854        7.8461305525
  H        11.9713871491       10.0801381465        6.8039631249
  H        12.5561425099        8.4749121025        7.4391155110
  H        17.7347104462        9.3487920174       10.3907190889
  H        15.0414235243        8.8220444966       11.2809915724
  H         7.6344367629        9.5949977381        8.8436369991
  H         7.2888504438       10.7009322958       10.2381628204
  H         7.8976663737       11.2382920276        8.5593811336
  H        10.8620083688       11.7458345640       10.7287560711
  H         9.9630455702       12.4791262928        9.4663067741
  H         9.1979804520       12.1732192427       11.0359602994
  H         9.2566153691        4.8047734298        7.0191742513
  H        10.0774698715        6.1200581584        6.3514589652
  H        11.9777275692        8.8223677174       11.9252548303
  H        12.0328969763       10.9398475997        9.2668102384
  C        14.4644670224       10.5252312303        5.3784299130
  H        20.1093896554        9.6458303044        7.7862706087
  H        10.3750661241        5.6051586166       10.0716751051
  H        15.0452168118       10.2547368338        4.4968570740
  H        13.4009514542       10.3770895706        5.2443426733
  H        14.6584938663       11.6011760326        5.5934713727
  H         9.3296035396        9.7668391627       10.5478160743
      57
 i =      805, time =      402.500, E =      -287.9533952992
  C        17.2874450916        9.7334306097        5.8505417938
  C        16.3137315381        9.6804713189        6.8311503484
  C        16.7205143084        9.5489737847        8.2346292613
  C        18.1076108973        9.6318281684        8.5422847289
  C        19.0541755046        9.6293384957        7.5580401689
  C        18.6375687778        9.6038984476        6.2214031746
  C        15.8282924314        9.4286185828        9.3278946938
  C        14.4448190035        9.4715587036        9.1114330861
  C        14.0108919806        9.9893790978        7.7740107312
  C        14.8323351908        9.6560974277        6.5394003800
  C        13.6474497104        8.9531842362       10.1087957438
  C        12.0751879571        8.9352744795       10.0083097114
  C        11.7297619997        9.9448297183        8.9402845685
  C        12.5160631462        9.6004519256        7.6502633964
  C        11.4347253051        7.5505459162        9.6853587771
  C        10.5769420037        7.3957480848        8.5344707386
  C         9.6757264005        8.5840925101        8.2177201840
  C        10.2293471997        9.9285027459        8.6160808427
  N         9.3948562051       10.4680076708        9.7941484097
  C         9.8674450693       11.7940238044       10.2782324987
  O        11.5058701084        9.3650564348       11.2418716766
  O        11.6507015661        6.5295448521       10.3816125296
  C         9.9684470246        6.0929434752        8.3679024367
  O         9.6483788034        5.3771599915        9.3527633897
  O         8.5961230643        8.5322096037        7.5852282352
  O        14.0477767206        8.5780388804       11.3390670989
  O        14.4749072829        8.2581538952        6.2875958970
  O        16.2155483979        9.1582414377       10.5555074079
  O        18.5370289184        9.6026299986        9.8218652154
  N         9.6162127414        5.7145313567        7.1223350435
  C         7.9148853928       10.5119384638        9.3495854534
  H        17.0329220675        9.7701081501        4.8029551994
  H        19.4070233729        9.5277344857        5.4764903448
  H        10.0107514890       10.6313853934        7.8046685630
  H        15.2397932427        7.7975119855        5.9666315499
  H        14.0725033347       11.1021693176        7.8481240611
  H        11.9756834719       10.0761209991        6.8020939605
  H        12.5495100632        8.4859313760        7.4321458997
  H        17.7480349046        9.3526362712       10.3788692979
  H        15.0454239086        8.8156262383       11.2805656718
  H         7.6444180441        9.5990262223        8.8369569892
  H         7.2812150902       10.7000243937       10.2491328989
  H         7.8925838969       11.2491859605        8.5738624717
  H        10.8664052078       11.7447552635       10.7231670944
  H         9.9728262376       12.4774102755        9.4658285892
  H         9.1968822597       12.1700130024       11.0297210333
  H         9.2663860446        4.8014853643        7.0154184387
  H        10.0885809744        6.1236565754        6.3378072997
  H        11.9891582916        8.8221956227       11.9273483799
  H        12.0342777334       10.9465181874        9.2674972065
  C        14.4618091047       10.5212434943        5.3755367862
  H        20.1085803170        9.6461420350        7.7836548755
  H        10.3572962519        5.6038417691       10.0860148594
  H        15.0619645000       10.2544287600        4.4985149108
  H        13.3966714018       10.3748367390        5.2381142549
  H        14.6659593976       11.6236469119        5.5978402585
  H         9.3378354060        9.7521868503       10.5501982445
      57
 i =      806, time =      403.000, E =      -287.9509969304
  C        17.2837723860        9.7358232893        5.8459337996
  C        16.3139979078        9.6806138986        6.8296908559
  C        16.7182775432        9.5483122608        8.2346701687
  C        18.1055967387        9.6290874481        8.5412041364
  C        19.0552463060        9.6300437277        7.5588344672
  C        18.6416976385        9.6027814571        6.2220175231
  C        15.8269582002        9.4278656336        9.3254139228
  C        14.4433388467        9.4713611507        9.1106208091
  C        14.0119654952        9.9921549805        7.7761858631
  C        14.8313666292        9.6563810306        6.5413006262
  C        13.6476424495        8.9584118145       10.1073452990
  C        12.0756148171        8.9352133336       10.0085429443
  C        11.7306472265        9.9464555688        8.9412428149
  C        12.5179835866        9.6020427993        7.6521348188
  C        11.4359529981        7.5502658272        9.6840266831
  C        10.5760684667        7.3945193252        8.5346201503
  C         9.6790072060        8.5838354307        8.2156752656
  C        10.2280929599        9.9258998542        8.6162016150
  N         9.3959525170       10.4668039583        9.7943191272
  C         9.8650896628       11.7938082217       10.2747160966
  O        11.5069634136        9.3671183752       11.2416527942
  O        11.6494877705        6.5315354864       10.3831687788
  C         9.9710587458        6.0971079386        8.3692586806
  O         9.6442812652        5.3791124503        9.3506400611
  O         8.5921566204        8.5300781491        7.5851400171
  O        14.0469138493        8.5754189439       11.3382855478
  O        14.4752782546        8.2564847970        6.2880738320
  O        16.2197702196        9.1617144440       10.5561861763
  O        18.5345153005        9.6010423384        9.8228957169
  N         9.6215694191        5.7139588725        7.1211117387
  C         7.9171387089       10.5110245563        9.3539069427
  H        17.0306194710        9.7685973288        4.7908061551
  H        19.4003869035        9.5249416073        5.4796073996
  H        10.0136531186       10.6372390989        7.7924335857
  H        15.2325394922        7.8024392809        5.9601634211
  H        14.0775451361       11.0937004034        7.8502492804
  H        11.9812607304       10.0717348362        6.8006530133
  H        12.5418536699        8.4999879181        7.4258584190
  H        17.7606888554        9.3566897241       10.3678243508
  H        15.0514744284        8.8089758641       11.2806172078
  H         7.6544894645        9.6019054337        8.8308286563
  H         7.2745550675       10.6996080923       10.2584493680
  H         7.8863026145       11.2625866139        8.5878192397
  H        10.8705295468       11.7425126123       10.7179642021
  H         9.9817008281       12.4769724087        9.4631121390
  H         9.1943911708       12.1673388860       11.0241972268
  H         9.2744461292        4.7944826441        7.0109151010
  H        10.0998929109        6.1284574068        6.3230931468
  H        11.9995167120        8.8234052440       11.9286499598
  H        12.0356698416       10.9530739431        9.2682637149
  C        14.4591936936       10.5175329197        5.3726511881
  H        20.1082699439        9.6461704632        7.7816292760
  H        10.3394318535        5.6035232191       10.1000738519
  H        15.0778606836       10.2540572919        4.4998445280
  H        13.3916532303       10.3729189539        5.2301982000
  H        14.6728193991       11.6432856171        5.6016789155
  H         9.3485560152        9.7386741288       10.5524581985
      57
 i =      807, time =      403.500, E =      -287.9479267527
  C        17.2802026216        9.7380896335        5.8414023477
  C        16.3142626763        9.6807717333        6.8286301040
  C        16.7162586725        9.5478237037        8.2344033040
  C        18.1035188563        9.6262566344        8.5404846923
  C        19.0563868828        9.6307704506        7.5591785042
  C        18.6457373230        9.6017673394        6.2227992314
  C        15.8256488292        9.4269655648        9.3233192854
  C        14.4418448724        9.4710480015        9.1097558370
  C        14.0126493371        9.9951866264        7.7784719628
  C        14.8305446797        9.6563694024        6.5433032294
  C        13.6474346101        8.9635617183       10.1060741339
  C        12.0762349607        8.9351224068       10.0087000772
  C        11.7314703850        9.9480033949        8.9420087805
  C        12.5199074319        9.6035326466        7.6538060151
  C        11.4372065868        7.5498587868        9.6825262415
  C        10.5748702382        7.3938748882        8.5346275029
  C         9.6823619425        8.5830931188        8.2135094873
  C        10.2269233779        9.9235266396        8.6164344422
  N         9.3967771341       10.4654389028        9.7944657270
  C         9.8629429309       11.7934981220       10.2713813532
  O        11.5082007080        9.3690701531       11.2416171548
  O        11.6483008800        6.5335485855       10.3848914387
  C         9.9739806110        6.1014481170        8.3700376844
  O         9.6400201000        5.3807756743        9.3488519375
  O         8.5883645850        8.5279216370        7.5851411850
  O        14.0459313376        8.5728483544       11.3373368103
  O        14.4755046014        8.2548898079        6.2885802722
  O        16.2240492622        9.1652428864       10.5567129759
  O        18.5321886378        9.5994956654        9.8237573684
  N         9.6270370563        5.7135468266        7.1200873640
  C         7.9193868797       10.5102485873        9.3584475721
  H        17.0282364078        9.7672585458        4.7787456972
  H        19.3950301364        9.5222606728        5.4809376568
  H        10.0166208540       10.6424629717        7.7807919389
  H        15.2283507051        7.8056453348        5.9522875841
  H        14.0823933186       11.0853994066        7.8525123259
  H        11.9879465591       10.0672525289        6.7996346752
  H        12.5334320842        8.5161880692        7.4203726133
  H        17.7711562178        9.3604510151       10.3588396243
  H        15.0591960100        8.8021771679       11.2810646677
  H         7.6644081667        9.6036192585        8.8253199942
  H         7.2693623064       10.6994318819       10.2655661627
  H         7.8789976935       11.2780725314        8.6012437203
  H        10.8739242818       11.7391901288       10.7131709860
  H         9.9894480130       12.4777736011        9.4581674452
  H         9.1904718139       12.1653389623       11.0195756373
  H         9.2809482230        4.7844625675        7.0058507957
  H        10.1105232886        6.1337221544        6.3088470186
  H        12.0083995519        8.8262700494       11.9288164493
  H        12.0369397811       10.9590943334        9.2690146493
  C        14.4566959520       10.5142421496        5.3698171534
  H        20.1086151777        9.6459185184        7.7803152616
  H        10.3215826529        5.6041808079       10.1132937928
  H        15.0923336843       10.2537378454        4.5011376484
  H        13.3862482888       10.3713993662        5.2207021686
  H        14.6786418507       11.6585128538        5.6046396693
  H         9.3615613894        9.7271122461       10.5540837332
      57
 i =      808, time =      404.000, E =      -287.9451948625
  C        17.2767562831        9.7402374125        5.8369020343
  C        16.3145162658        9.6809490521        6.8279446178
  C        16.7144590038        9.5475012568        8.2338139147
  C        18.1013740583        9.6233217829        8.5401188563
  C        19.0575891557        9.6315195527        7.5590802872
  C        18.6496193073        9.6008599477        6.2237619246
  C        15.8243622053        9.4259106062        9.3216323767
  C        14.4403497072        9.4706233095        9.1088322908
  C        14.0129461903        9.9984223924        7.7808671333
  C        14.8298539112        9.6560635603        6.5454039747
  C        13.6468203958        8.9686437326       10.1050090979
  C        12.0770537531        8.9350207215       10.0087736487
  C        11.7322341690        9.9495005017        8.9425896316
  C        12.5218423048        9.6049984738        7.6553002149
  C        11.4384972970        7.5493254004        9.6808594251
  C        10.5733613718        7.3938404310        8.5344958895
  C         9.6857566656        8.5818552905        8.2111871423
  C        10.2258371990        9.9214272414        8.6167182838
  N         9.3973403120       10.4638737428        9.7946079134
  C         9.8610320117       11.7930967272       10.2682005157
  O        11.5096043917        9.3709097529       11.2417759335
  O        11.6471295518        6.5356044636       10.3867926298
  C         9.9772096105        6.1059404432        8.3702351718
  O         9.6355723101        5.3821725996        9.3473926580
  O         8.5847564026        8.5257295492        7.5852502004
  O        14.0448479289        8.5703155399       11.3362022916
  O        14.4755674098        8.2533763265        6.2891351902
  O        16.2283884585        9.1688482558       10.5570755452
  O        18.5301158824        9.5980025309        9.8243838974
  N         9.6326779064        5.7132740247        7.1191697088
  C         7.9216164698       10.5096342306        9.3632376282
  H        17.0258872703        9.7660782991        4.7672566173
  H        19.3914340061        9.5196255897        5.4800807822
  H        10.0197585246       10.6465422823        7.7703402713
  H        15.2275128942        7.8069807636        5.9427652691
  H        14.0870804883       11.0780083922        7.8549654269
  H        11.9956463465       10.0628941220        6.7989512903
  H        12.5243524282        8.5337297951        7.4156321792
  H        17.7781774916        9.3635115206       10.3529183814
  H        15.0682457059        8.7951735491       11.2818057923
  H         7.6741489865        9.6042946558        8.8204026386
  H         7.2658908604       10.6992688697       10.2702885828
  H         7.8707395954       11.2953409303        8.6145194892
  H        10.8762663671       11.7348378578       10.7087199743
  H         9.9960168458       12.4796266854        9.4511319614
  H         9.1851306618       12.1640506981       11.0158311123
  H         9.2863391264        4.7723496676        7.0003724693
  H        10.1199071301        6.1388868095        6.2961441502
  H        12.0157211507        8.8309601498       11.9276921589
  H        12.0379941432       10.9643231342        9.2696782522
  C        14.4543269684       10.5114082029        5.3670164529
  H        20.1097056505        9.6453882712        7.7797715254
  H        10.3034969940        5.6057721875       10.1254100216
  H        15.1051552919       10.2535621984        4.5026755763
  H        13.3807564024       10.3702996939        5.2096002558
  H        14.6832039808       11.6685229644        5.6065270940
  H         9.3768266008        9.7179133256       10.5547335856
      57
 i =      809, time =      404.500, E =      -287.9437276824
  C        17.2735011276        9.7422413792        5.8324615055
  C        16.3147468204        9.6811477218        6.8276194320
  C        16.7129043296        9.5473431467        8.2329022014
  C        18.0991951401        9.6203130272        8.5401025742
  C        19.0588317494        9.6322805780        7.5585545902
  C        18.6532365202        9.6000755622        6.2248879825
  C        15.8231153036        9.4247102263        9.3203908250
  C        14.4388872157        9.4700960757        9.1078603175
  C        14.0128545015       10.0017616026        7.7833333534
  C        14.8292880054        9.6554697573        6.5475666553
  C        13.6458045789        8.9735914788       10.1041917849
  C        12.0780635580        8.9349280341       10.0087546301
  C        11.7329285871        9.9509482681        8.9429825073
  C        12.5237685118        9.6065069252        7.6566248949
  C        11.4398178012        7.5486739825        9.6790537468
  C        10.5715789005        7.3944415472        8.5342313052
  C         9.6891101511        8.5801331104        8.2087093846
  C        10.2248514071        9.9196664074        8.6169965429
  N         9.3976458645       10.4621040241        9.7947544578
  C         9.8594005579       11.7926268482       10.2651874932
  O        11.5111684400        9.3726149456       11.2421276906
  O        11.6459799012        6.5376934374       10.3888541945
  C         9.9806904149        6.1104890427        8.3698513433
  O         9.6309836508        5.3833092851        9.3462725329
  O         8.5813946215        8.5235238603        7.5854820267
  O        14.0437005985        8.5678464585       11.3348810983
  O        14.4754772753        8.2519554548        6.2897362482
  O        16.2327298226        9.1724955598       10.5572596506
  O        18.5283845057        9.5965917210        9.8247118205
  N         9.6384551428        5.7131002976        7.1182927399
  C         7.9237857080       10.5092143760        9.3682154657
  H        17.0237069939        9.7650651550        4.7569416822
  H        19.3899461615        9.5170293584        5.4768275321
  H        10.0230882008       10.6490037904        7.7617199786
  H        15.2298462350        7.8065669697        5.9317131104
  H        14.0915704018       11.0723761218        7.8576233800
  H        12.0041253933       10.0589724965        6.7984824334
  H        12.5148527843        8.5513927657        7.4116065663
  H        17.7806229059        9.3655060899       10.3509476148
  H        15.0780945425        8.7880152783       11.2827120934
  H         7.6835509584        9.6041205878        8.8161511493
  H         7.2643443119       10.6989291080       10.2725082115
  H         7.8617444963       11.3137170659        8.6278922363
  H        10.8772654319       11.7295788817       10.7046318587
  H        10.0012446576       12.4822053210        9.4423959348
  H         9.1785442933       12.1634810914       11.0128953316
  H         9.2910422124        4.7594431826        6.9947409316
  H        10.1274688740        6.1434282458        6.2860203775
  H        12.0213923087        8.8374515399       11.9252985931
  H        12.0387402877       10.9684728279        9.2701862416
  C        14.4521237394       10.5090879623        5.3642720983
  H        20.1115454298        9.6445875165        7.7800426351
  H        10.2852079453        5.6082236358       10.1360034894
  H        15.1159415750       10.2536007985        4.5046584120
  H        13.3755858689       10.3696524817        5.1970548124
  H        14.6862729691       11.6726611975        5.6071780558
  H         9.3940664117        9.7114932684       10.5541894125
      57
 i =      810, time =      405.000, E =      -287.9440688459
  C        17.2704461798        9.7441096521        5.8280468785
  C        16.3149480874        9.6813727921        6.8276271764
  C        16.7115889279        9.5473427556        8.2316649698
  C        18.0969846979        9.6172137197        8.5404257561
  C        19.0601176487        9.6330548923        7.5576190056
  C        18.6565667362        9.5994143361        6.2261546690
  C        15.8219048917        9.4233584841        9.3195956622
  C        14.4374658297        9.4694669315        9.1068379528
  C        14.0123776041       10.0051609301        7.7858712095
  C        14.8288285751        9.6545892531        6.5497882603
  C        13.6443831589        8.9784195580       10.1036450396
  C        12.0792691730        8.9348616279       10.0086347559
  C        11.7335542665        9.9523672714        8.9431920456
  C        12.5256987380        9.6081557052        7.6578162067
  C        11.4411822739        7.5479043701        9.6771107931
  C        10.5695357066        7.3957027559        8.5338370287
  C         9.6923985244        8.5779210362        8.2060431228
  C        10.2239672351        9.9182639736        8.6172269931
  N         9.3977081431       10.4601111796        9.7949078276
  C         9.8580490099       11.7921147882       10.2623020161
  O        11.5129015956        9.3741999045       11.2426633747
  O        11.6448395223        6.5398388014       10.3910863937
  C         9.9844164174        6.1150654017        8.3688952653
  O         9.6262296479        5.3842172021        9.3454732966
  O         8.5782832231        8.5212909177        7.5858515821
  O        14.0425095896        8.5654266538       11.3333548281
  O        14.4752737297        8.2505969860        6.2903758543
  O        16.2370894954        9.1762060361       10.5572603963
  O        18.5270138462        9.5952577597        9.8247115840
  N         9.6444120937        5.7129689114        7.1173922603
  C         7.9258941141       10.5090098890        9.3733801749
  H        17.0217718902        9.7642134098        4.7481393973
  H        19.3906310022        9.5144489337        5.4711762737
  H        10.0266478143       10.6495510460        7.7552816084
  H        15.2347201718        7.8048084378        5.9193090614
  H        14.0958990191       11.0691563655        7.8605345627
  H        12.0132557931       10.0557496603        6.7980636884
  H        12.5050145517        8.5681355566        7.4081516581
  H        17.7779789151        9.3662912712       10.3533206025
  H        15.0883322963        8.7806463454       11.2836599429
  H         7.6926147037        9.6033526439        8.8125869650
  H         7.2647684376       10.6982541648       10.2723442611
  H         7.8521167653       11.3327368103        8.6418350147
  H        10.8767470637       11.7234721243       10.7008817748
  H        10.0050631778       12.4851378115        9.4323406468
  H         9.1708855861       12.1635715441       11.0105508053
  H         9.2955621358        4.7468795803        6.9891405989
  H        10.1329248253        6.1470362722        6.2790581173
  H        12.0255484652        8.8456745661       11.9217980507
  H        12.0391221357       10.9713995040        9.2704988557
  C        14.4500772499       10.5072758099        5.3615637102
  H        20.1140837085        9.6435133017        7.7811418148
  H        10.2664819976        5.6114820792       10.1448914191
  H        15.1245660144       10.2538923041        4.5072378082
  H        13.3710586540       10.3694643288        5.1830688595
  H        14.6877384468       11.6706828432        5.6065105692
  H         9.4132147233        9.7079882778       10.5523719938
      57
 i =      811, time =      405.500, E =      -287.9461829578
  C        17.2675989562        9.7458483762        5.8236353863
  C        16.3151151771        9.6816298709        6.8279414559
  C        16.7105059334        9.5474949116        8.2301024512
  C        18.0947487503        9.6140065377        8.5410810582
  C        19.0614550252        9.6338437500        7.5562919931
  C        18.6596080056        9.5988755795        6.2275189600
  C        15.8207290200        9.4218496536        9.3192416576
  C        14.4360925005        9.4687340665        9.1057659731
  C        14.0115165783       10.0085892435        7.7884827242
  C        14.8284571387        9.6534209744        6.5520659007
  C        13.6425499754        8.9831417786       10.1033911572
  C        12.0806763940        8.9348382405       10.0084045932
  C        11.7341095787        9.9537726622        8.9432195848
  C        12.5276467046        9.6100453358        7.6589116170
  C        11.4426061775        7.5470152651        9.6750320628
  C        10.5672425821        7.3976516990        8.5333158611
  C         9.6956004397        8.5752130506        8.2031556719
  C        10.2231881894        9.9172312116        8.6173766137
  N         9.3975408887       10.4578856460        9.7950623230
  C         9.8569674549       11.7915926040       10.2595033080
  O        11.5148060642        9.3756846351       11.2433654350
  O        11.6436963398        6.5420649183       10.3934986716
  C         9.9883795410        6.1196386919        8.3673764512
  O         9.6212850846        5.3849282539        9.3449731741
  O         8.5754268423        8.5190159556        7.5863734370
  O        14.0412943181        8.5630424397       11.3316042315
  O        14.4750148641        8.2492593407        6.2910356662
  O        16.2414893811        9.1800013561       10.5570750302
  O        18.5259852653        9.5939825792        9.8243813220
  N         9.6505881759        5.7128202567        7.1164221310
  C         7.9279470158       10.5090390603        9.3787207941
  H        17.0201361803        9.7635229083        4.7411040042
  H        19.3933423248        9.5118897347        5.4633373248
  H        10.0304451267       10.6479851043        7.7512665444
  H        15.2412209428        7.8022771384        5.9058869878
  H        14.1000934015       11.0688708510        7.8637384814
  H        12.0229073051       10.0535019326        6.7975106156
  H        12.4949005285        8.5828892456        7.4051050456
  H        17.7703318051        9.3659257592       10.3599622397
  H        15.0985460861        8.7730171292       11.2845250896
  H         7.7013397642        9.6022796236        8.8097548661
  H         7.2671211763       10.6971149286       10.2700479142
  H         7.8419732595       11.3519213489        8.6568050107
  H        10.8746104553       11.7165741160       10.6974753513
  H        10.0073898623       12.4880180961        9.4213949775
  H         9.1623845595       12.1642321545       11.0085141253
  H         9.3003519968        4.7357027890        6.9837490565
  H        10.1361173079        6.1495253551        6.2756115918
  H        12.0284214557        8.8554577786       11.9174987780
  H        12.0391021137       10.9730178598        9.2705956678
  C        14.4481727573       10.5059557755        5.3588735682
  H        20.1172070618        9.6421586685        7.7830665522
  H        10.2471119803        5.6154988762       10.1519321942
  H        15.1309484453       10.2544455674        4.5104906050
  H        13.3674833267       10.3697344630        5.1676474597
  H        14.6875216170       11.6625150199        5.6044778449
  H         9.4342042852        9.7074243367       10.5493185228
      57
 i =      812, time =      406.000, E =      -287.9495827190
  C        17.2650466646        9.7474126768        5.8193458014
  C        16.3152401044        9.6819170933        6.8285227693
  C        16.7096754926        9.5477889909        8.2282689745
  C        18.0925627662        9.6107693226        8.5420400550
  C        19.0628163720        9.6346248159        7.5546373049
  C        18.6622903969        9.5984719289        6.2288782213
  C        15.8196215208        9.4202248513        9.3193213481
  C        14.4348120539        9.4679163081        9.1046804873
  C        14.0103020578       10.0119318702        7.7910940593
  C        14.8281645931        9.6520000121        6.5543290926
  C        13.6403568520        8.9876343087       10.1034542395
  C        12.0822476344        8.9348741979       10.0080621340
  C        11.7345752920        9.9551328818        8.9430650895
  C        12.5295686682        9.6122115516        7.6599155275
  C        11.4440635605        7.5460324408        9.6728820779
  C        10.5647792261        7.4002506691        8.5326862922
  C         9.6986035100        8.5720901386        8.2001033383
  C        10.2225411116        9.9165956039        8.6174179841
  N         9.3971653762       10.4554954452        9.7951998930
  C         9.8561640676       11.7911098072       10.2568321613
  O        11.5168189683        9.3770523316       11.2441850950
  O        11.6425722213        6.5443306080       10.3960261694
  C         9.9924516429        6.1240425594        8.3653565973
  O         9.6162705151        5.3854562469        9.3447566849
  O         8.5729108530        8.5167503202        7.5870439810
  O        14.0401087384        8.5607500140       11.3296641238
  O        14.4747751124        8.2479351373        6.2916716368
  O        16.2458272498        9.1837916608       10.5567112342
  O        18.5252706146        9.5927732014        9.8237597206
  N         9.6568378825        5.7126020740        7.1153846887
  C         7.9298968742       10.5093117678        9.3840602648
  H        17.0188737098        9.7630163200        4.7361749580
  H        19.3976463669        9.5094583526        5.4539681020
  H        10.0343449953       10.6442808726        7.7498894644
  H        15.2481048853        7.7996957386        5.8922744352
  H        14.1040448162       11.0718091641        7.8671625354
  H        12.0326658495       10.0525589320        6.7966533532
  H        12.4848564650        8.5942701019        7.4023941851
  H        17.7586227884        9.3646777527       10.3700960864
  H        15.1080340658        8.7653125611       11.2851645671
  H         7.7094685517        9.6012406507        8.8077861792
  H         7.2711729838       10.6954496697       10.2661012773
  H         7.8317450797       11.3702466357        8.6727623559
  H        10.8709184061       11.7091524623       10.6945447180
  H        10.0080907314       12.4903567084        9.4103291910
  H         9.1535698625       12.1653249569       11.0065158940
  H         9.3056448461        4.7270966177        6.9788799092
  H        10.1369485049        6.1507743434        6.2758627077
  H        12.0302724525        8.8662258547       11.9129842917
  H        12.0386683372       10.9732779827        9.2704779514
  C        14.4464443504       10.5051331816        5.3562655656
  H        20.1206496418        9.6405572523        7.7857312256
  H        10.2275048579        5.6201041855       10.1568624458
  H        15.1349084501       10.2552181402        4.5143101980
  H        13.3652288848       10.3704381386        5.1512666080
  H        14.6856068505       11.6485878001        5.6011493321
  H         9.4563311897        9.7096919376       10.5452870653
      57
 i =      813, time =      406.500, E =      -287.9536144016
  C        17.2627956345        9.7488049562        5.8151907921
  C        16.3153214043        9.6822392595        6.8293358492
  C        16.7090833757        9.5482169653        8.2261858208
  C        18.0904453998        9.6074955479        8.5432888612
  C        19.0642118409        9.6353963981        7.5526895481
  C        18.6646423605        9.5981991244        6.2301535709
  C        15.8185861103        9.4184877435        9.3198044999
  C        14.4336292420        9.4670124039        9.1035928835
  C        14.0087479548       10.0151872952        7.7937025187
  C        14.8279305184        9.6503329404        6.5565679393
  C        13.6378123006        8.9919018273       10.1038434638
  C        12.0839801512        8.9349833995       10.0076008391
  C        11.7349462275        9.9564485859        8.9427295372
  C        12.5314709753        9.6147178292        7.6608557002
  C        11.4455664236        7.5449594978        9.6706718110
  C        10.5621659738        7.4035014836        8.5319546764
  C         9.7013852657        8.5685704122        8.1968698160
  C        10.2220315352        9.9163413191        8.6173388030
  N         9.3966010747       10.4529611743        9.7952997621
  C         9.8556051213       11.7906995479       10.2542548010
  O        11.5189196794        9.3783313380       11.2450833379
  O        11.6414590740        6.5466529110       10.3986647136
  C         9.9966068002        6.1282353208        8.3628643794
  O         9.6111751737        5.3858354297        9.3447860930
  O         8.5707393748        8.5144839364        7.5878702997
  O        14.0389721987        8.5585411309       11.3275263152
  O        14.4746191355        8.2465831846        6.2922567097
  O        16.2501223882        9.1875884189       10.5561771809
  O        18.5247875717        9.5915951865        9.8228986842
  N         9.6631782251        5.7122657586        7.1142777021
  C         7.9317594586       10.5098289752        9.3893589860
  H        17.0179831278        9.7626988926        4.7333630937
  H        19.4030364241        9.5072114825        5.4436696986
  H        10.0382847201       10.6385102993        7.7510975822
  H        15.2543433468        7.7976864343        5.8789547374
  H        14.1077399745       11.0779521638        7.8707974199
  H        12.0423895572       10.0531496649        6.7953309416
  H        12.4749477664        8.6015842721        7.3998998927
  H        17.7440020861        9.3629287704       10.3827672194
  H        15.1164019688        8.7575230307       11.2854758170
  H         7.7169743549        9.6005367483        8.8067247349
  H         7.2766368814       10.6932020203       10.2610797116
  H         7.8215991135       11.3872648909        8.6899775084
  H        10.8657830271       11.7012975536       10.6921540574
  H        10.0071281792       12.4917850459        9.3995938151
  H         9.1447612587       12.1667149876       11.0042225198
  H         9.3116996757        4.7216840364        6.9746654321
  H        10.1355648482        6.1508721424        6.2796125591
  H        12.0315358567        8.8775726682       11.9088370833
  H        12.0378352872       10.9722634760        9.2701758631
  C        14.4448681388       10.5047573133        5.3537336840
  H        20.1241882563        9.6387090378        7.7890756251
  H        10.2075986526        5.6252366840       10.1597147083
  H        15.1365379475       10.2561469083        4.5185874727
  H        13.3644965306       10.3715391806        5.1340058390
  H        14.6820427008       11.6294170758        5.5966084188
  H         9.4794353868        9.7145121389       10.5405777797
      57
 i =      814, time =      407.000, E =      -287.9574883030
  C        17.2608859748        9.7500050336        5.8112623472
  C        16.3153580352        9.6825957142        6.8303302653
  C        16.7087214069        9.5487631446        8.2239146292
  C        18.0884522012        9.6042332410        8.5447914980
  C        19.0656290703        9.6361437409        7.5505184229
  C        18.6666627422        9.5980562622        6.2312405137
  C        15.8176449790        9.4166723323        9.3206434334
  C        14.4325647680        9.4660349884        9.1025360036
  C        14.0068982693       10.0183225116        7.7962646892
  C        14.8277376886        9.6484549042        6.5587362343
  C        13.6349701232        8.9958812724       10.1045539461
  C        12.0858411055        8.9351760872       10.0070232455
  C        11.7352102397        9.9576938530        8.9422188871
  C        12.5333248410        9.6175558481        7.6617333684
  C        11.4471019230        7.5438188334        9.6684492370
  C        10.5594662282        7.4073422649        8.5311405422
  C         9.7038816597        8.5647365665        8.1934952154
  C        10.2216731203        9.9164431293        8.6171392348
  N         9.3958775007       10.4503542017        9.7953338857
  C         9.8552567481       11.7903961419       10.2517808235
  O        11.5210475536        9.3795314383       11.2460015859
  O        11.6403678401        6.5490093666       10.4013645690
  C        10.0007496854        6.1321115418        8.3599734182
  O         9.6060711258        5.3860931128        9.3450161049
  O         8.5689483588        8.5122431134        7.5888438620
  O        14.0379200549        8.5564434397       11.3252204267
  O        14.4746033551        8.2451910912        6.2927579183
  O        16.2543251962        9.1913408683       10.5554937538
  O        18.5244542386        9.5904321876        9.8218720281
  N         9.6695210440        5.7117774819        7.1131385536
  C         7.9335281257       10.5105746038        9.3944897648
  H        17.0174479917        9.7625822244        4.7325924890
  H        19.4088595115        9.5052522394        5.4332727463
  H        10.0421116354       10.6309677296        7.7546681754
  H        15.2589756466        7.7967960949        5.8665736677
  H        14.1110857291       11.0868949961        7.8745534905
  H        12.0518068303       10.0554391112        6.7934494945
  H        12.4654019634        8.6044275253        7.3976117892
  H        17.7279651843        9.3611151694       10.3966855602
  H        15.1231659875        8.7497721784       11.2853747127
  H         7.7237009300        9.6004471349        8.8066132764
  H         7.2830383440       10.6903820539       10.2557615613
  H         7.8118638011       11.4023437768        8.7083394161
  H        10.8594907551       11.6932288055       10.6904284180
  H        10.0045141875       12.4919812823        9.3897503741
  H         9.1364088119       12.1682468680       11.0013606989
  H         9.3185687763        4.7198934237        6.9712630922
  H        10.1322796922        6.1500460447        6.2863286261
  H        12.0326787607        8.8888641591       11.9057629877
  H        12.0366541621       10.9701535275        9.2697485765
  C        14.4434399514       10.5047621175        5.3513143194
  H        20.1275270906        9.6366460452        7.7929675929
  H        10.1877034224        5.6307629176       10.1605826134
  H        15.1359914143       10.2571221263        4.5230636780
  H        13.3654184384       10.3729672806        5.1162326959
  H        14.6770066538       11.6061383563        5.5910842320
  H         9.5029760685        9.7214057022       10.5356672108
      57
 i =      815, time =      407.500, E =      -287.9605617319
  C        17.2592999338        9.7510276197        5.8075536590
  C        16.3153521036        9.6829948499        6.8314791937
  C        16.7085662585        9.5494247629        8.2214627876
  C        18.0865849460        9.6009431235        8.5465474772
  C        19.0670923785        9.6368721214        7.5481393269
  C        18.6684116180        9.5980367398        6.2320683795
  C        15.8167956348        9.4147658680        9.3218023334
  C        14.4316055167        9.4649704012        9.1015167646
  C        14.0047548415       10.0214086573        7.7988087811
  C        14.8275627413        9.6463536206        6.5608475305
  C        13.6318141347        8.9996226026       10.1055889136
  C        12.0878448816        8.9354647738       10.0063193296
  C        11.7353628317        9.9588730110        8.9415269929
  C        12.5351464092        9.6207562613        7.6625604240
  C        11.4486978991        7.5426043583        9.6662027642
  C        10.5566715150        7.4117975065        8.5302418462
  C         9.7061027168        8.5605780917        8.1899344689
  C        10.2214678288        9.9168616588        8.6168268741
  N         9.3950066782       10.4476833531        9.7952720661
  C         9.8550667564       11.7902170589       10.2493531292
  O        11.5231967286        9.3806947631       11.2469056386
  O        11.6392806607        6.5514390067       10.4041468719
  C        10.0048982923        6.1356796526        8.3566856499
  O         9.6008900300        5.3862631815        9.3453994584
  O         8.5675172919        8.5099926901        7.5899780427
  O        14.0369557509        8.5544263734       11.3227183171
  O        14.4747675997        8.2437182621        6.2931630720
  O        16.2585026138        9.1950997318       10.5546680357
  O        18.5241847177        9.5892394665        9.8207251423
  N         9.6759480316        5.7111012545        7.1119950368
  C         7.9352518899       10.5115423180        9.3994687514
  H        17.0172057147        9.7626730886        4.7336182158
  H        19.4146248935        9.5036286554        5.4233154444
  H        10.0457547955       10.6218886369        7.7602981497
  H        15.2614135273        7.7973931753        5.8553351702
  H        14.1140660689       11.0982064569        7.8784238249
  H        12.0609420914       10.0595670200        6.7909321665
  H        12.4561966499        8.6029800144        7.3955374287
  H        17.7114670583        9.3595809839       10.4109677581
  H        15.1280918387        8.7419755892       11.2848063607
  H         7.7296743742        9.6011925128        8.8074547941
  H         7.2899911156       10.6869519838       10.2508693067
  H         7.8025881403       11.4153948213        8.7281149558
  H        10.8522462993       11.6849484614       10.6894548751
  H        10.0002465376       12.4907277731        9.3809986399
  H         9.1286954943       12.1698183576       10.9976323671
  H         9.3263779563        4.7217871626        6.9686846941
  H        10.1274692208        6.1486466150        6.2953722544
  H        12.0342019580        8.8997857037       11.9043546382
  H        12.0351682933       10.9671522271        9.2692666181
  C        14.4421093576       10.5050520133        5.3489764401
  H        20.1304708927        9.6343489807        7.7973621132
  H        10.1676423451        5.6367133028       10.1597197982
  H        15.1335157366       10.2580328645        4.5275312937
  H        13.3680446700       10.3746714287        5.0978443495
  H        14.6706378344       11.5796524446        5.5847507964
  H         9.5270543878        9.7299626250       10.5309739761
      57
 i =      816, time =      408.000, E =      -287.9621459062
  C        17.2580496410        9.7518679530        5.8041296856
  C        16.3153062931        9.6834393461        6.8327401789
  C        16.7085993818        9.5501905364        8.2188768774
  C        18.0848784388        9.5976381431        8.5485308316
  C        19.0686010057        9.6375744388        7.5456019226
  C        18.6699145280        9.5981370764        6.2325551294
  C        15.8160523406        9.4127849530        9.3232283102
  C        14.4307519703        9.4638192881        9.1005618690
  C        14.0023513197       10.0244801353        7.8013242164
  C        14.8273850613        9.6440467644        6.5628816601
  C        13.6283749507        9.0031145326       10.1069336370
  C        12.0899756137        8.9358574920       10.0054897101
  C        11.7353944982        9.9599671378        8.9406545843
  C        12.5369155294        9.6242754283        7.6633201367
  C        11.4503577281        7.5413293671        9.6639557547
  C        10.5538159678        7.4168225695        8.5292701094
  C         9.7080205070        8.5561504496        8.1861973643
  C        10.2214238018        9.9175448477        8.6164237988
  N         9.3940114057       10.4450023784        9.7950815432
  C         9.8549852172       11.7901766706       10.2469551996
  O        11.5253296976        9.3818396305       11.2477519986
  O        11.6381977553        6.5539424315       10.4069900957
  C        10.0090061324        6.1388925122        8.3530493213
  O         9.5956401834        5.3863723213        9.3458799315
  O         8.5664523005        8.5077321784        7.5912689805
  O        14.0360970225        8.5524921821       11.3200297817
  O        14.4751366522        8.2421553684        6.2934593218
  O        16.2626538994        9.1988556916       10.5537195120
  O        18.5239118287        9.5879953786        9.8195114074
  N         9.6824385136        5.7102177449        7.1109125596
  C         7.9369563053       10.5127084765        9.4042374255
  H        17.0171780403        9.7629813654        4.7361006909
  H        19.4198056358        9.5024161234        5.4144381038
  H        10.0490595525       10.6117444628        7.7674847480
  H        15.2612388081        7.7997123078        5.8455219059
  H        14.1165971954       11.1111531123        7.8823300713
  H        12.0697125394       10.0655709274        6.7878022760
  H        12.4474833699        8.5977897410        7.3937998255
  H        17.6954972916        9.3586262690       10.4246424621
  H        15.1308858938        8.7341717544       11.2837435241
  H         7.7348021217        9.6029390152        8.8092257490
  H         7.2969686833       10.6829263078       10.2472526279
  H         7.7939599290       11.4262083868        8.7491857754
  H        10.8444074072       11.6765828195       10.6893618151
  H         9.9943953866       12.4878890599        9.3736004629
  H         9.1218869459       12.1713244945       10.9928418325
  H         9.3350444568        4.7271857760        6.9669517091
  H        10.1216769025        6.1471711297        6.3057610067
  H        12.0365275038        8.9099179370       11.9051573002
  H        12.0334545853       10.9635502631        9.2688249003
  C        14.4408427759       10.5055018092        5.3467247452
  H        20.1327953926        9.6318320891        7.8021477260
  H        10.1476085113        5.6430596593       10.1574707150
  H        15.1294311466       10.2587311164        4.5316570246
  H        13.3723271382       10.3765649000        5.0790161385
  H        14.6632415118       11.5516199246        5.5779623649
  H         9.5514251882        9.7396142794       10.5270343448
      57
 i =      817, time =      408.500, E =      -287.9618139645
  C        17.2571413781        9.7525245299        5.8010511346
  C        16.3152244064        9.6839328462        6.8340741705
  C        16.7088009774        9.5510509684        8.2161991628
  C        18.0833622074        9.5943220789        8.5507172327
  C        19.0701544962        9.6382452622        7.5429484695
  C        18.6711978004        9.5983545980        6.2326315098
  C        15.8154282306        9.4107411326        9.3248690780
  C        14.4299981048        9.4625784203        9.0996974183
  C        13.9997178128       10.0275871989        7.8038094545
  C        14.8271831371        9.6415465756        6.5648254994
  C        13.6246765279        9.0063595976       10.1085691974
  C        12.0922221656        8.9363612246       10.0045346803
  C        11.7352961039        9.9609588160        8.9395999983
  C        12.5386105276        9.6280565880        7.6639854085
  C        11.4520887765        7.5400053134        9.6617239460
  C        10.5509255093        7.4223751762        8.5282355917
  C         9.7096170879        8.5515027751        8.1822854150
  C        10.2215483890        9.9184306845        8.6159626792
  N         9.3929122622       10.4423569400        9.7947309746
  C         9.8549607003       11.7902798163       10.2445648858
  O        11.5274216594        9.3829796708       11.2485108803
  O        11.6371167339        6.5565265236       10.4098816716
  C        10.0130407291        6.1417218052        8.3491042776
  O         9.5903119723        5.3864444768        9.3463970496
  O         8.5657519222        8.5054537176        7.5927143202
  O        14.0353561423        8.5506363052       11.3171588316
  O        14.4757197152        8.2404981806        6.2936433939
  O        16.2667885024        9.2026097663       10.5526663146
  O        18.5235828481        9.5866797869        9.8182712775
  N         9.6889909580        5.7091167698        7.1099696289
  C         7.9386732178       10.5140475836        9.4087644056
  H        17.0172648367        9.7635174654        4.7396085311
  H        19.4239779991        9.5016760810        5.4071522354
  H        10.0518615277       10.6010938558        7.7755966002
  H        15.2582928747        7.8038386004        5.8372486818
  H        14.1185972105       11.1249456462        7.8861988398
  H        12.0781052109       10.0734265370        6.7841516960
  H        12.4394098006        8.5897359713        7.3925718120
  H        17.6807533330        9.3584653305       10.4369477626
  H        15.1313214610        8.7263742494       11.2821847461
  H         7.7389993945        9.6057888215        8.8118686169
  H         7.3034719018       10.6783047618       10.2457252188
  H         7.7861174201       11.4347433207        8.7714060784
  H        10.8363428021       11.6682314543       10.6902766797
  H         9.9870552293       12.4834191827        9.3676871423
  H         9.1161626349       12.1726915946       10.9868518907
  H         9.3444058913        4.7356287279        6.9660294452
  H        10.1155229429        6.1462301324        6.3163373788
  H        12.0399537552        8.9190082914       11.9085230542
  H        12.0315963501       10.9596684697        9.2685291822
  C        14.4395972131       10.5059539993        5.3445521496
  H        20.1343254479        9.6291043418        7.8072236265
  H        10.1277891335        5.6498230687       10.1542806602
  H        15.1241079239       10.2590585032        4.5350852677
  H        13.3781360896       10.3785532513        5.0598596350
  H        14.6552001984       11.5240418808        5.5711559815
  H         9.5759332544        9.7498118307       10.5243617513
      57
 i =      818, time =      409.000, E =      -287.9597203240
  C        17.2565877476        9.7529906562        5.7984090287
  C        16.3151119306        9.6844741512        6.8354306835
  C        16.7091488218        9.5519884687        8.2134980132
  C        18.0820784722        9.5910291923        8.5530584019
  C        19.0717333846        9.6388727153        7.5402439820
  C        18.6722704299        9.5986855298        6.2322416834
  C        15.8149425977        9.4086648142        9.3266561566
  C        14.4293409884        9.4612555522        9.0989586889
  C        13.9969106940       10.0307522533        7.8062417435
  C        14.8269372166        9.6388891255        6.5666494506
  C        13.6207790648        9.0093346633       10.1104542871
  C        12.0945517852        8.9369763133       10.0034652109
  C        11.7350602136        9.9618218639        8.9383716969
  C        12.5401890602        9.6319967815        7.6645143946
  C        11.4538818606        7.5386577013        9.6595420736
  C        10.5480530508        7.4283515056        8.5271576488
  C         9.7108624460        8.5467326925        8.1782382866
  C        10.2218471664        9.9194399192        8.6154902624
  N         9.3917410526       10.4398119640        9.7941983701
  C         9.8549445420       11.7905208997       10.2421842313
  O        11.5294391253        9.3841079970       11.2491615706
  O        11.6360454331        6.5591738075       10.4127849454
  C        10.0169368306        6.1441219315        8.3449287519
  O         9.5849397157        5.3864996708        9.3468821905
  O         8.5654171556        8.5031693447        7.5942965066
  O        14.0347490844        8.5488697128       11.3141372456
  O        14.4765041872        8.2387668616        6.2937195443
  O        16.2708753804        9.2063284694       10.5515362532
  O        18.5231622956        9.5852890766        9.8170475844
  N         9.6955478733        5.7078130670        7.1092612252
  C         7.9404148576       10.5155186267        9.4129966453
  H        17.0173504848        9.7642864811        4.7436122987
  H        19.4267889379        9.5014630504        5.4019061104
  H        10.0539578067       10.5906833845        7.7838064068
  H        15.2526997373        7.8096676447        5.8305580863
  H        14.1199682472       11.1386605096        7.8899216295
  H        12.0860687014       10.0829647600        6.7801747216
  H        12.4322102177        8.5799731972        7.3920565297
  H        17.6678488664        9.3592391565       10.4471823780
  H        15.1292250756        8.7186628138       11.2801729671
  H         7.7421383430        9.6097466726        8.8152625335
  H         7.3090149644       10.6731106134       10.2470026838
  H         7.7792392722       11.4410184267        8.7943543966
  H        10.8284945884       11.6600679534       10.6923043771
  H         9.9784264085       12.4774105445        9.3633300825
  H         9.1116780746       12.1738639618       10.9796580781
  H         9.3541132273        4.7462904062        6.9658410002
  H        10.1097143807        6.1465084296        6.3257483534
  H        12.0445646774        8.9268993275       11.9145097445
  H        12.0296983804       10.9558793114        9.2684921070
  C        14.4383382234       10.5062192834        5.3424653571
  H        20.1349279750        9.6262011790        7.8124444962
  H        10.1085856540        5.6569952313       10.1507042675
  H        15.1180025179       10.2588546561        4.5374235925
  H        13.3851991495       10.3805138650        5.0406443530
  H        14.6470500649       11.4994973794        5.5649137426
  H         9.6002064938        9.7599634940       10.5234239665
      57
 i =      819, time =      409.500, E =      -287.9566588627
  C        17.2563912323        9.7532659767        5.7962673805
  C        16.3149744105        9.6850653222        6.8367715629
  C        16.7096227177        9.5529920741        8.2108210458
  C        18.0810545456        9.5877677175        8.5555180839
  C        19.0733248072        9.6394500374        7.5375299375
  C        18.6731452002        9.5991286944        6.2313479619
  C        15.8146096306        9.4065701372        9.3285350941
  C        14.4287680752        9.4598486943        9.0983742292
  C        13.9939667930       10.0340172006        7.8086191584
  C        14.8266265079        9.6360923236        6.5683410894
  C        13.6167159943        9.0120464994       10.1125528726
  C        12.0969481485        8.9377048166       10.0022869669
  C        11.7346804470        9.9625406624        8.9369709904
  C        12.5416192207        9.6360216466        7.6648663126
  C        11.4557401218        7.5373035741        9.6574250109
  C        10.5452293679        7.4346805642        8.5260488432
  C         9.7117432777        8.5419065553        8.1740665855
  C        10.2223249289        9.9204954599        8.6150557676
  N         9.3905234749       10.4374015698        9.7934700442
  C         9.8548944020       11.7908848989       10.2398003368
  O        11.5313779717        9.3852161537       11.2497079734
  O        11.6349833478        6.5618864222       10.4156892361
  C        10.0206652576        6.1460799647        8.3405723145
  O         9.5795169796        5.3865550358        9.3472704551
  O         8.5654386631        8.5008722731        7.5960068100
  O        14.0342817139        8.5471869222       11.3109757968
  O        14.4774649851        8.2369776091        6.2937035727
  O        16.2749133895        9.2100081818       10.5503477695
  O        18.5226250363        9.5838132567        9.8158657051
  N         9.7021111700        5.7063328950        7.1088696722
  C         7.9421977455       10.5170893594        9.4169433733
  H        17.0173153973        9.7652963639        4.7475875248
  H        19.4280427204        9.5018088511        5.3989383451
  H        10.0551665077       10.5812206894        7.7912818357
  H        15.2448230145        7.8169744334        5.8252652712
  H        14.1206387668       11.1515429955        7.8934262589
  H        12.0936478145       10.0940130487        6.7760929542
  H        12.4260534741        8.5696565998        7.3924315927
  H        17.6570895906        9.3610213906       10.4549136303
  H        15.1245063348        8.7110528367       11.2777650584
  H         7.7441239488        9.6147636597        8.8192658093
  H         7.3133044997       10.6673006973       10.2515803837
  H         7.7734024275       11.4452617135        8.8177152702
  H        10.8212032565       11.6521998157       10.6955251178
  H         9.9686892514       12.4700201961        9.3604332641
  H         9.1084573818       12.1748306560       10.9712929487
  H         9.3637948265        4.7581386430        6.9662514766
  H        10.1048491104        6.1486575944        6.3327935670
  H        12.0502597793        8.9336976792       11.9229015097
  H        12.0278468169       10.9525101623        9.2688171947
  C        14.4370246968       10.5061031821        5.3404495613
  H        20.1345488710        9.6231379595        7.8177109340
  H        10.0902479254        5.6646463060       10.1473061228
  H        15.1115385574       10.2579800817        4.5383373656
  H        13.3932059477       10.3823338145        5.0214713439
  H        14.6392927422       11.4804357856        5.5597901045
  H         9.6240617925        9.7696706292       10.5245281367
      57
 i =      820, time =      410.000, E =      -287.9538295912
  C        17.2565524987        9.7533505488        5.7946842778
  C        16.3148176992        9.6857080167        6.8380614879
  C        16.7102042632        9.5540512630        8.2082145607
  C        18.0803149847        9.5845455499        8.5580559700
  C        19.0749104609        9.6399702446        7.5348435616
  C        18.6738273477        9.5996844402        6.2299292322
  C        15.8144433632        9.4044703658        9.3304553324
  C        14.4282637917        9.4583556115        9.0979722312
  C        13.9909219109       10.0374162484        7.8109409324
  C        14.8262308043        9.6331743164        6.5698896492
  C        13.6125213165        9.0145049706       10.1148237554
  C        12.0993944121        8.9385470789       10.0010066824
  C        11.7341522502        9.9631041350        8.9354000421
  C        12.5428681556        9.6400649281        7.6649997102
  C        11.4576655653        7.5359617020        9.6553846380
  C        10.5424854990        7.4412845488        8.5249229659
  C         9.7122498274        8.5370935989        8.1697815905
  C        10.2229843871        9.9215218459        8.6147081301
  N         9.3892887292       10.4351467812        9.7925457229
  C         9.8547778710       11.7913472485       10.2374053855
  O        11.5332461544        9.3862872199       11.2501706625
  O        11.6339297545        6.5646665152       10.4185873985
  C        10.0242011453        6.1475924399        8.3360856547
  O         9.5740275530        5.3866247009        9.3474999320
  O         8.5658037283        8.4985543424        7.5978347731
  O        14.0339554366        8.5455806062       11.3076853577
  O        14.4785616814        8.2351543470        6.2936211115
  O        16.2788996702        9.2136467289       10.5491166566
  O        18.5219557454        9.5822448667        9.8147452566
  N         9.7086967152        5.7047257730        7.1088578878
  C         7.9440255373       10.5187275472        9.4206437652
  H        17.0170466772        9.7665544808        4.7510405062
  H        19.4276663322        9.5027298749        5.3983364111
  H        10.0553166615       10.5733941576        7.7972013328
  H        15.2352644273        7.8253995757        5.8210263597
  H        14.1205504155       11.1629441552        7.8966499134
  H        12.1009049326       10.1063574846        6.7721626443
  H        12.4210966483        8.5598853562        7.3938368634
  H        17.6486478319        9.3638393055       10.4598488925
  H        15.1171496406        8.7035561053       11.2750396622
  H         7.7448593202        9.6207248389        8.8237024487
  H         7.3162339748       10.6607935576       10.2596900562
  H         7.7686423844       11.4478278538        8.8411190280
  H        10.8147366567       11.6447376662       10.6999769115
  H         9.9580506929       12.4614925300        9.3587875189
  H         9.1064408518       12.1756144267       10.9618656803
  H         9.3730029369        4.7699324884        6.9670841409
  H        10.1013634538        6.1531945582        6.3365371401
  H        12.0567543386        8.9396679016       11.9332237745
  H        12.0261148148       10.9498437891        9.2695917960
  C        14.4356267691       10.5054331949        5.3384904094
  H        20.1332008202        9.6199297481        7.8229337945
  H        10.0730061988        5.6728607069       10.1446282367
  H        15.1051143732       10.2563276970        4.5375522324
  H        13.4017813743       10.3838986725        5.0024253346
  H        14.6323731503       11.4690133603        5.5562738552
  H         9.6473010079        9.7786890302       10.5278026186
      57
 i =      821, time =      410.500, E =      -287.9523127550
  C        17.2570676551        9.7532448311        5.7937159489
  C        16.3146488189        9.6863989927        6.8392604929
  C        16.7108732182        9.5551489323        8.2057396653
  C        18.0798847832        9.5813913232        8.5606104370
  C        19.0764563310        9.6404229180        7.5322347771
  C        18.6743104039        9.6003506985        6.2279924820
  C        15.8144577011        9.4023915782        9.3323585127
  C        14.4278133637        9.4567841135        9.0977819736
  C        13.9878304551       10.0409509968        7.8131922490
  C        14.8257338069        9.6301730207        6.5712763214
  C        13.6082572751        9.0167073175       10.1172055386
  C        12.1018569765        8.9394960289        9.9996407161
  C        11.7334773544        9.9635046059        8.9336733427
  C        12.5438965521        9.6440468010        7.6648756450
  C        11.4596459317        7.5346615826        9.6534425790
  C        10.5398709694        7.4480362208        8.5238012238
  C         9.7123735095        8.5323965204        8.1654247046
  C        10.2238199587        9.9224458530        8.6144898923
  N         9.3880787843       10.4330689423        9.7914464840
  C         9.8545760426       11.7918710138       10.2350136704
  O        11.5350484208        9.3872922858       11.2505795814
  O        11.6328905401        6.5674976500       10.4214567804
  C        10.0275027272        6.1486551035        8.3315513307
  O         9.5684896087        5.3867211373        9.3475147822
  O         8.5664926983        8.4962212450        7.5997556518
  O        14.0337677192        8.5440516173       11.3042988299
  O        14.4797325895        8.2333393922        6.2935079400
  O        16.2828044253        9.2172203360       10.5478636150
  O        18.5211517933        9.5805889261        9.8137089924
  N         9.7152943210        5.7030756861        7.1092537708
  C         7.9458750433       10.5203903238        9.4241436103
  H        17.0164533168        9.7680580753        4.7535414220
  H        19.4257175657        9.5042191695        5.4000312973
  H        10.0542693886       10.5678401802        7.8008188342
  H        15.2249050258        7.8344100151        5.8173700235
  H        14.1196641527       11.1722747408        7.8995209220
  H        12.1078602933       10.1196748978        6.7686770496
  H        12.4175034441        8.5516877522        7.3963470172
  H        17.6426498665        9.3676637575       10.4617923783
  H        15.1072888052        8.6962322485       11.2721119940
  H         7.7442478696        9.6274166864        8.8283379842
  H         7.3178874624       10.6535195761       10.2712056984
  H         7.7649792778       11.4491713239        8.8640126456
  H        10.8093032199       11.6378476029       10.7056095271
  H         9.9468107891       12.4522092317        9.3580849091
  H         9.1054968871       12.1762656966       10.9516222570
  H         9.3811907386        4.7802530908        6.9681280566
  H        10.0994648527        6.1603501879        6.3364777468
  H        12.0635885024        8.9451390507       11.9447421450
  H        12.0245657950       10.9481063066        9.2708706776
  C        14.4341442356       10.5041035664        5.3365933164
  H        20.1309744647        9.6166123363        7.8280019326
  H        10.0571492139        5.6816597022       10.1431366304
  H        15.0991156396       10.2538504692        4.5348962996
  H        13.4104471296       10.3850878014        4.9837024611
  H        14.6266240667       11.4666639724        5.5546925540
  H         9.6695382930        9.7868821995       10.5331503901
      57
 i =      822, time =      411.000, E =      -287.9524037148
  C        17.2579294360        9.7529509203        5.7933918819
  C        16.3144737563        9.6871380471        6.8403408815
  C        16.7116152198        9.5562747559        8.2034384031
  C        18.0797795793        9.5783140793        8.5631308731
  C        19.0779332389        9.6408008444        7.5297319504
  C        18.6745848691        9.6011298077        6.2255557203
  C        15.8146639366        9.4003461550        9.3342042838
  C        14.4273969876        9.4551338079        9.0978274990
  C        13.9847265814       10.0446315411        7.8153730531
  C        14.8251186685        9.6271095316        6.5724936617
  C        13.6039615558        9.0186682430       10.1196466999
  C        12.1043161203        8.9405478744        9.9981986615
  C        11.7326577969        9.9637464890        8.9317987220
  C        12.5446763982        9.6479268873        7.6644623437
  C        11.4616787718        7.5334262060        9.6516048648
  C        10.5374195797        7.4548433119        8.5226993288
  C         9.7121139492        8.5278896493        8.1610128661
  C        10.2248242674        9.9232171105        8.6144240411
  N         9.3869328804       10.4311628304        9.7902021663
  C         9.8542834851       11.7924139029       10.2326321264
  O        11.5368050677        9.3882080163       11.2509736506
  O        11.6318649263        6.5703795397       10.4242960894
  C        10.0305538681        6.1492817955        8.3270273404
  O         9.5628990562        5.3868572692        9.3472726986
  O         8.5674833835        8.4938635781        7.6017536053
  O        14.0337064876        8.5425888509       11.3008297971
  O        14.4809124681        8.2315680486        6.2934070078
  O        16.2866216062        9.2207297004       10.5465983654
  O        18.5202134992        9.5788430250        9.8127698499
  N         9.7219483122        5.7014731984        7.1100404671
  C         7.9477202701       10.5220446546        9.4275370037
  H        17.0154752804        9.7698089913        4.7548192281
  H        19.4223801372        9.5062577679        5.4037900026
  H        10.0519421795       10.5649596286        7.8016463357
  H        15.2147244179        7.8434432157        5.8136744538
  H        14.1179621731       11.1791658605        7.9020008010
  H        12.1145707301       10.1337040427        6.7658928945
  H        12.4153733250        8.5458484636        7.3999817459
  H        17.6390984198        9.3724529079       10.4606931027
  H        15.0951353454        8.6890980261       11.2690939005
  H         7.7422078541        9.6346166477        8.8329455694
  H         7.3185592255       10.6453564186       10.2857601511
  H         7.7623586607       11.4498515052        8.8859837795
  H        10.8049564268       11.6316600326       10.7123318261
  H         9.9352211263       12.4425670349        9.3579135497
  H         9.1054030642       12.1768691086       10.9408196100
  H         9.3878898671        4.7878271358        6.9691733337
  H        10.0990530160        6.1700509031        6.3326977968
  H        12.0702819389        8.9505108311       11.9566893762
  H        12.0232257328       10.9474124463        9.2726773774
  C        14.4325947432       10.5020976583        5.3347639786
  H        20.1280161308        9.6132017820        7.8328486844
  H        10.0427767281        5.6910783139       10.1431186125
  H        15.0938091554       10.2505517910        4.5303167462
  H        13.4187574572       10.3858003952        4.9653710648
  H        14.6221079141       11.4735771424        5.5550767669
  H         9.6904803183        9.7943155465       10.5403026557
      57
 i =      823, time =      411.500, E =      -287.9535138136
  C        17.2591247112        9.7524723165        5.7937229927
  C        16.3142984967        9.6879227692        6.8412779975
  C        16.7124172365        9.5574168337        8.2013533751
  C        18.0800104860        9.5753286127        8.5655580336
  C        19.0793054108        9.6410961102        7.5273627174
  C        18.6746334433        9.6020238010        6.2226598792
  C        15.8150710287        9.3983493312        9.3359554364
  C        14.4269946690        9.4534083184        9.0981296882
  C        13.9816478351       10.0484487571        7.8174796835
  C        14.8243718125        9.6240112522        6.5735335383
  C        13.5996802608        9.0204003556       10.1220886492
  C        12.1067466587        8.9416954867        9.9966933778
  C        11.7317005674        9.9638428606        8.9297904449
  C        12.5451829934        9.6516728770        7.6637365554
  C        11.4637560589        7.5322822487        9.6498780072
  C        10.5351705685        7.4615981493        8.5216362342
  C         9.7114766747        8.5236550745        8.1565729447
  C        10.2259811983        9.9238058827        8.6145094967
  N         9.3858960909       10.4294173677        9.7888557283
  C         9.8539090866       11.7929268967       10.2302786926
  O        11.5385328791        9.3890118212       11.2513911933
  O        11.6308538464        6.5733057190       10.4271011367
  C        10.0333367067        6.1494923254        8.3225826589
  O         9.5572735319        5.3870471002        9.3467470065
  O         8.5687474285        8.4914752412        7.6038070655
  O        14.0337505728        8.5411817133       11.2972987684
  O        14.4820306555        8.2298789628        6.2933650639
  O        16.2903382498        9.2241714663       10.5453294458
  O        18.5191487167        9.5770096787        9.8119402837
  N         9.7286982829        5.7000122208        7.1111555162
  C         7.9495212743       10.5236544314        9.4309287969
  H        17.0140954953        9.7718022116        4.7547724356
  H        19.4179652773        9.5088071898        5.4092225646
  H        10.0483282723       10.5649111423        7.7994958971
  H        15.2057703472        7.8519028370        5.8092631777
  H        14.1154514794       11.1833902155        7.9040600755
  H        12.1210632281       10.1481607406        6.7640396322
  H        12.4147735886        8.5429603038        7.4046925116
  H        17.6379537846        9.3781342573       10.4566025473
  H        15.0810655162        8.6821903629       11.2661094020
  H         7.7386744168        9.6420654815        8.8372845384
  H         7.3186845907       10.6362034017       10.3027332227
  H         7.7606930364       11.4504737512        8.9065989542
  H        10.8016446265       11.6263277769       10.7199734536
  H         9.9235597700       12.4330220544        9.3577966933
  H         9.1058734345       12.1775315899       10.9297880276
  H         9.3927173849        4.7916502747        6.9700365407
  H        10.0997798672        6.1818796385        6.3258101582
  H        12.0763506349        8.9561480538       11.9682771419
  H        12.0220932375       10.9477735477        9.2749921688
  C        14.4310235787       10.4994990557        5.3330233564
  H        20.1245300574        9.6097197019        7.8374106912
  H        10.0299097857        5.7010771847       10.1446541163
  H        15.0893755540       10.2465038719        4.5239039672
  H        13.4262673511       10.3859501970        4.9475269962
  H        14.6186668695       11.4887095732        5.5571673223
  H         9.7097577723        9.8011435930       10.5488317764
      57
 i =      824, time =      412.000, E =      -287.9546342131
  C        17.2606340473        9.7518143339        5.7946974388
  C        16.3141286272        9.6887493643        6.8420527040
  C        16.7132684492        9.5585632516        8.1995230129
  C        18.0805825710        9.5724509162        8.5678283983
  C        19.0805342906        9.6413010054        7.5251502374
  C        18.6744329616        9.6030348171        6.2193662041
  C        15.8156848335        9.3964161666        9.3375815357
  C        14.4265862583        9.4516136151        9.0987045876
  C        13.9786304426       10.0523785219        7.8195078641
  C        14.8234829701        9.6209080103        6.5743891212
  C        13.5954617270        9.0219170289       10.1244704663
  C        12.1091214100        8.9429296285        9.9951388679
  C        11.7306168953        9.9638160342        8.9276672820
  C        12.5453979872        9.6552657455        7.6626854208
  C        11.4658666898        7.5312577740        9.6482661518
  C        10.5331639517        7.4681889627        8.5206310622
  C         9.7104752202        8.5197736661        8.1521371924
  C        10.2272659466        9.9242070323        8.6147176534
  N         9.3850155288       10.4278163343        9.7874575474
  C         9.8534739233       11.7933583867       10.2279769990
  O        11.5402441168        9.3896860077       11.2518655723
  O        11.6298584192        6.5762671566       10.4298682637
  C        10.0358373334        6.1493138067        8.3182910813
  O         9.5516414487        5.3873072713        9.3459281688
  O         8.5702503695        8.4890502883        7.6058912718
  O        14.0338676076        8.5398178947       11.2937278370
  O        14.4830225169        8.2283062280        6.2934260019
  O        16.2939401988        9.2275426002       10.5440626485
  O        18.5179717706        9.5750942826        9.8112306285
  N         9.7355771911        5.6987674251        7.1124991388
  C         7.9512312381       10.5251835480        9.4344282464
  H        17.0123442666        9.7740261591        4.7534891357
  H        19.4129022129        9.5118118792        5.4157941366
  H        10.0435079878       10.5675729643        7.7945267482
  H        15.1989893138        7.8592558611        5.8035006127
  H        14.1121656082       11.1848852808        7.9056833941
  H        12.1273384884       10.1627658268        6.7632961562
  H        12.4157286389        8.5433983239        7.4103667276
  H        17.6391227084        9.3846106960       10.4496818946
  H        15.0656351945        8.6755610399       11.2632827174
  H         7.7336081385        9.6495007356        8.8411239800
  H         7.3187787823       10.6259950003       10.3213428855
  H         7.7598651215       11.4516379148        8.9254627628
  H        10.7992178401       11.6220116339       10.7282979168
  H         9.9121062627       12.4240452027        9.3572311724
  H         9.1065746918       12.1783749537       10.9188995929
  H         9.3954672911        4.7912100931        6.9705957616
  H        10.1011342125        6.1951561025        6.3168194323
  H        12.0813723406        8.9623444764       11.9787917286
  H        12.0211372421       10.9490938243        9.2777519095
  C        14.4294932235       10.4964670988        5.3313984829
  H        20.1207622910        9.6061888791        7.8416338644
  H        10.0184629198        5.7115393450       10.1475961006
  H        15.0858926103       10.2418425894        4.5158935376
  H        13.4325870715       10.3854741954        4.9302816590
  H        14.6159794388       11.5100455348        5.5604757626
  H         9.7269842165        9.8075710342       10.5582129716
      57
 i =      825, time =      412.500, E =      -287.9548606977
  C        17.2624309422        9.7509846974        5.7962801882
  C        16.3139691302        9.6896123703        6.8426520468
  C        16.7141598894        9.5597019036        8.1979808560
  C        18.0814941790        9.5696985870        8.5698752919
  C        19.0815804348        9.6414082442        7.5231136976
  C        18.6739566059        9.6041642797        6.2157552850
  C        15.8165068654        9.3945619302        9.3390583998
  C        14.4261525472        9.4497587926        9.0995621310
  C        13.9757094306       10.0563805870        7.8214521818
  C        14.8224460524        9.6178327482        6.5750548624
  C        13.5913570154        9.0232316701       10.1267301719
  C        12.1114108653        8.9442388150        9.9935506349
  C        11.7294224320        9.9636963930        8.9254529154
  C        12.5453106432        9.6586985253        7.6613081507
  C        11.4679961734        7.5303816217        9.6467717815
  C        10.5314397049        7.4745010756        8.5197040458
  C         9.7091331375        8.5163233522        8.1477436140
  C        10.2286448610        9.9244381966        8.6149947142
  N         9.3843375574       10.4263423669        9.7860610945
  C         9.8530078639       11.7936590016       10.2257537440
  O        11.5419438903        9.3902192212       11.2524215281
  O        11.6288802370        6.5792514852       10.4325930463
  C        10.0380445778        6.1487809330        8.3142304277
  O         9.5460418689        5.3876567590        9.3448234857
  O         8.5719509420        8.4865835135        7.6079779774
  O        14.0340126803        8.5384840943       11.2901437151
  O        14.4838405909        8.2268738421        6.2936227140
  O        16.2974111892        9.2308391302       10.5428019940
  O        18.5167039303        9.5731057555        9.8106485872
  N         9.7425993220        5.6977772534        7.1139467963
  C         7.9528004687       10.5265975227        9.4381360186
  H        17.0102983192        9.7764608292        4.7512361451
  H        19.4077190927        9.5152009515        5.4228492070
  H        10.0376489410       10.5725634202        7.7872235138
  H        15.1950488672        7.8651240420        5.7959201115
  H        14.1081674076       11.1837598778        7.9068699714
  H        12.1333658635       10.1772513975        6.7637762218
  H        12.4182156913        8.5473096382        7.4168293941
  H        17.6424539539        9.3917601987       10.4402085248
  H        15.0495997187        8.6692819150       11.2607305847
  H         7.7270062349        9.6566827394        8.8442613645
  H         7.3193700870       10.6147207792       10.3407230398
  H         7.7597416054       11.4538715742        8.9422527914
  H        10.7974540526       11.6188727003       10.7370143376
  H         9.9011341536       12.4160818862        9.3557422214
  H         9.1071534824       12.1795232400       10.9085432064
  H         9.3961619183        4.7866107983        6.9708136783
  H        10.1025500145        6.2090502299        6.3069243515
  H        12.0850231704        8.9692955398       11.9876492403
  H        12.0203007491       10.9511819065        9.2808524432
  C        14.4280715683       10.4931986062        5.3299135136
  H        20.1169828954        9.6026343093        7.8454701813
  H        10.0082635803        5.7222686619       10.1515939380
  H        15.0833402968       10.2367583031        4.5066541272
  H        13.4374219454       10.3843377871        4.9137817372
  H        14.6136583709       11.5350634577        5.5643963401
  H         9.7417808809        9.8138023183       10.5678817263
      57
 i =      826, time =      413.000, E =      -287.9536896847
  C        17.2644942405        9.7499880417        5.7984268991
  C        16.3138232551        9.6905104049        6.8430733602
  C        16.7150901517        9.5608280679        8.1967450383
  C        18.0827432410        9.5670727374        8.5716433435
  C        19.0824124470        9.6414116878        7.5212556763
  C        18.6731734578        9.6054198712        6.2118990741
  C        15.8175394905        9.3927900256        9.3403774711
  C        14.4256733993        9.4478441159        9.1007112651
  C        13.9728992190       10.0604250338        7.8233184970
  C        14.8212525663        9.6148011705        6.5755304357
  C        13.5873928210        9.0243653975       10.1288214652
  C        12.1135983166        8.9456182915        9.9919349172
  C        11.7281285495        9.9635193392        8.9231607390
  C        12.5449174860        9.6619982589        7.6596072720
  C        11.4701409319        7.5296769238        9.6453867167
  C        10.5300254299        7.4804605809        8.5188696543
  C         9.7074759157        8.5133548155        8.1434073447
  C        10.2300860493        9.9245358557        8.6152705310
  N         9.3839009633       10.4249704427        9.7847094950
  C         9.8525417464       11.7937888059       10.2236204149
  O        11.5436398329        9.3906105130       11.2530765930
  O        11.6279150580        6.5822625555       10.4352885584
  C        10.0399632215        6.1479307583        8.3104552920
  O         9.5404862424        5.3881186502        9.3434466311
  O         8.5738124055        8.4840544170        7.6100491315
  O        14.0341295287        8.5371576526       11.2865530369
  O        14.4844689730        8.2255821052        6.2939712231
  O        16.3007552230        9.2340753340       10.5415420336
  O        18.5153658396        9.5710436775        9.8101946396
  N         9.7498010714        5.6970308595        7.1153732693
  C         7.9541895992       10.5278752661        9.4421580844
  H        17.0080596621        9.7790933658        4.7484077635
  H        19.4029734882        9.5189157439        5.4297019075
  H        10.0309517424       10.5793410318        7.7782672814
  H        15.1941691790        7.8693912637        5.7862877535
  H        14.1035225714       11.1802855933        7.9076410084
  H        12.1391210308       10.1914649619        6.7655235620
  H        12.4221817175        8.5546367068        7.4238906633
  H        17.6477455633        9.3994830720       10.4285178070
  H        15.0338044400        8.6634068709       11.2585375850
  H         7.7188653812        9.6634680260        8.8465606892
  H         7.3209486546       10.6023583734       10.3601277112
  H         7.7601901027       11.4575789238        8.9568623531
  H        10.7960827063       11.6170432468       10.7458558091
  H         9.8908318354       12.4094572648        9.3529325250
  H         9.1072725322       12.1810963716       10.8990255987
  H         9.3950555720        4.7785220326        6.9707418201
  H        10.1035085681        6.2227930766        6.2972626333
  H        12.0871247371        8.9771313301       11.9944898691
  H        12.0195023804       10.9537892006        9.2841772817
  C        14.4268117260       10.4898695735        5.3285726143
  H        20.1134397690        9.5990602716        7.8488986384
  H         9.9990168605        5.7330721997       10.1561706064
  H        15.0816005293       10.2314458467        4.4965970946
  H        13.4406332981       10.3825276271        4.8981139082
  H        14.6113202117       11.5613573159        5.5683418134
  H         9.7538939531        9.8200441250       10.5773501682
      57
 i =      827, time =      413.500, E =      -287.9510346096
  C        17.2667983571        9.7488304602        5.8010811686
  C        16.3136935429        9.6914405194        6.8433190119
  C        16.7160593141        9.5619366145        8.1958305517
  C        18.0843238947        9.5645775546        8.5730742484
  C        19.0830004884        9.6413049251        7.5195779777
  C        18.6720538373        9.6068080534        6.2078784328
  C        15.8187813361        9.3911053095        9.3415339163
  C        14.4251310993        9.4458733746        9.1021557842
  C        13.9702140785       10.0644655747        7.8251099765
  C        14.8198977156        9.6118329628        6.5758148798
  C        13.5836001890        9.0253362442       10.1306984126
  C        12.1156636479        8.9470619239        9.9902994069
  C        11.7267491605        9.9633232100        8.9208076335
  C        12.5442209048        9.6652016064        7.6575958403
  C        11.4722943263        7.5291675749        9.6441039449
  C        10.5289492328        7.4859913400        8.5181429967
  C         9.7055387025        8.5109170671        8.1391511723
  C        10.2315523158        9.9245457449        8.6154655614
  N         9.3837412963       10.4236805732        9.7834425041
  C         9.8521055558       11.7937190009       10.2215856573
  O        11.5453300141        9.3908646321       11.2538368838
  O        11.6269595495        6.5853004134       10.4379650210
  C        10.0415968348        6.1468029675        8.3070245541
  O         9.5349941302        5.3887173296        9.3418194603
  O         8.5757920907        8.4814421195        7.6120825964
  O        14.0341514153        8.5358164393       11.2829671814
  O        14.4849197134        8.2244172537        6.2944667635
  O        16.3039714399        9.2372615846       10.5402773917
  O        18.5139867376        9.5689115197        9.8098655802
  N         9.7571947582        5.6964810121        7.1166542442
  C         7.9553593804       10.5290009165        9.4465754141
  H        17.0057568609        9.7819028901        4.7454873596
  H        19.3992411080        9.5228956450        5.4356445113
  H        10.0236618921       10.5872656728        7.7684706912
  H        15.1961189269        7.8721714531        5.7746979840
  H        14.0983224188       11.1748851777        7.9080283656
  H        12.1445437475       10.2052756417        6.7685141778
  H        12.4275368612        8.5651105165        7.4313098567
  H        17.6547167229        9.4076571517       10.4150575221
  H        15.0192670160        8.6580172960       11.2567699476
  H         7.7092227255        9.6697775632        8.8479390170
  H         7.3239325314       10.5889432855       10.3788609461
  H         7.7610986733       11.4629837843        8.9692873018
  H        10.7948313363       11.6166481495       10.7545406826
  H         9.8813776880       12.4044025586        9.3485374584
  H         9.1066376326       12.1831901241       10.8906147032
  H         9.3925722946        4.7680466347        6.9704997188
  H        10.1035816529        6.2356676353        6.2888519626
  H        12.0876177274        8.9858743415       11.9991185689
  H        12.0186500683       10.9566265088        9.2875874923
  C        14.4257558241       10.4866343561        5.3273677524
  H        20.1103645881        9.5954751782        7.8518913038
  H         9.9904207468        5.7437105826       10.1607721213
  H        15.0805035537       10.2261199662        4.4861970818
  H        13.4422068187       10.3800522316        4.8834263224
  H        14.6086490619       11.5867572801        5.5717880955
  H         9.7630929955        9.8264408088       10.5861740027
      57
 i =      828, time =      414.000, E =      -287.9472592546
  C        17.2692917997        9.7475308606        5.8041519608
  C        16.3135828448        9.6923898654        6.8433955902
  C        16.7170596988        9.5630124798        8.1952547124
  C        18.0862103812        9.5622409777        8.5740981019
  C        19.0833149710        9.6410830520        7.5180956242
  C        18.6705870925        9.6083201950        6.2038130679
  C        15.8202143726        9.3895283204        9.3425162588
  C        14.4245164640        9.4438717133        9.1038791436
  C        13.9676907279       10.0684048876        7.8268118565
  C        14.8183935249        9.6089769011        6.5759055720
  C        13.5800464024        9.0261513599       10.1323021010
  C        12.1175662778        8.9485492167        9.9886675558
  C        11.7253125698        9.9631486792        8.9184342536
  C        12.5432373841        9.6683277887        7.6553172172
  C        11.4744278529        7.5288806948        9.6429283539
  C        10.5282452631        7.4909713819        8.5175433516
  C         9.7033859651        8.5090732240        8.1350433145
  C        10.2329901969        9.9245168924        8.6154979990
  N         9.3838888919       10.4224694123        9.7823050487
  C         9.8517273549       11.7934378514       10.2196699322
  O        11.5469879248        9.3909906551       11.2546889275
  O        11.6260197090        6.5883348054       10.4406057749
  C        10.0429361427        6.1454508156        8.3040286097
  O         9.5296380758        5.3894715079        9.3399833922
  O         8.5778233266        8.4787452321        7.6140349139
  O        14.0340067950        8.5344516988       11.2794339667
  O        14.4852268435        8.2233631309        6.2950794219
  O        16.3070267053        9.2403787534       10.5390149233
  O        18.5126184480        9.5667360710        9.8096550223
  N         9.7647063746        5.6960595024        7.1176654801
  C         7.9562627986       10.5299567044        9.4513985977
  H        17.0035532160        9.7848350929        4.7430213951
  H        19.3970771470        9.5270490976        5.4399728793
  H        10.0161150674       10.5955972453        7.7587723767
  H        15.2002291660        7.8737608410        5.7616745095
  H        14.0927330724       11.1681874455        7.9080735945
  H        12.1494952047       10.2184591549        6.7726207594
  H        12.4340979409        8.5781302380        7.4387310230
  H        17.6629056547        9.4160618728       10.4005264111
  H        15.0072119002        8.6532589823       11.2554850744
  H         7.6982573804        9.6755571655        8.8483703289
  H         7.3286109821       10.5746903209       10.3961578345
  H         7.7623738126       11.4700406630        8.9795354601
  H        10.7934631893       11.6177891193       10.7627157486
  H         9.8730147891       12.4010632812        9.3425144156
  H         9.1050394215       12.1858399561       10.8835770526
  H         9.3892639551        4.7566202258        6.9702465002
  H        10.1024635765        6.2469583375        6.2825789675
  H        12.0865765008        8.9953578539       12.0014906593
  H        12.0176569422       10.9593653289        9.2909015570
  C        14.4249397048       10.4836446865        5.3262887235
  H        20.1079771169        9.5919239219        7.8543855972
  H         9.9822666536        5.7538284130       10.1647919910
  H        15.0798576492       10.2210461620        4.4760493625
  H        13.4422469984       10.3769641662        4.8700456629
  H        14.6054376095       11.6092341207        5.5742786893
  H         9.7691259431        9.8330072329       10.5939007353
      57
 i =      829, time =      414.500, E =      -287.9429308292
  C        17.2719634642        9.7460873926        5.8075961721
  C        16.3134908824        9.6933614923        6.8433183564
  C        16.7181024528        9.5640607897        8.1950158415
  C        18.0884047537        9.5600478795        8.5746703509
  C        19.0833414335        9.6407384316        7.5167936758
  C        18.6687531528        9.6099713775        6.1997427987
  C        15.8218401415        9.3880504584        9.3433351656
  C        14.4238137442        9.4418311068        9.1058872910
  C        13.9653164824       10.0722064872        7.8284395639
  C        14.8167296866        9.6062302395        6.5758039137
  C        13.5767330274        9.0268313950       10.1336100766
  C        12.1193003110        8.9500857051        9.9870336929
  C        11.7238221803        9.9630309457        8.9160391493
  C        12.5419744723        9.6714652395        7.6527858994
  C        11.4765505609        7.5288343263        9.6418436991
  C        10.5279272549        7.4953804084        8.5170765807
  C         9.7010562982        8.5078393056        8.1310811875
  C        10.2343720854        9.9244957631        8.6152944672
  N         9.3843669119       10.4213163566        9.7813125909
  C         9.8514180109       11.7929484399       10.2178501498
  O        11.5486087265        9.3910069519       11.2556214427
  O        11.6250848680        6.5913891850       10.4432397825
  C        10.0439989427        6.1439067296        8.3014963866
  O         9.5243926311        5.3904102655        9.3379485365
  O         8.5798708610        8.4759152029        7.6158965977
  O        14.0336269382        8.5330322643       11.2759374455
  O        14.4854479771        8.2223758771        6.2957747002
  O        16.3099420012        9.2434549868       10.5377398089
  O        18.5112984030        9.5645082989        9.8095444362
  N         9.7723845518        5.6956774597        7.1183220190
  C         7.9568750599       10.5307521745        9.4566927771
  H        17.0015708873        9.7878822335        4.7414900242
  H        19.3968567062        9.5313733475        5.4422126864
  H        10.0085114032       10.6037843342        7.7498824509
  H        15.2056160811        7.8746217262        5.7477468948
  H        14.0868449837       11.1608401220        7.9078328444
  H        12.1539058182       10.2310705599        6.7777122087
  H        12.4417534067        8.5930863830        7.4458938433
  H        17.6718529794        9.4246080328       10.3854865706
  H        14.9985580627        8.6491897333       11.2546870713
  H         7.6860126449        9.6809451721        8.8479143693
  H         7.3352342840       10.5596083953       10.4117058454
  H         7.7639725508       11.4786033466        8.9879299457
  H        10.7917643783       11.6205445045       10.7702058326
  H         9.8658025742       12.3993722235        9.3349195983
  H         9.1023508714       12.1890733539       10.8779403832
  H         9.3856541455        4.7455048528        6.9701412577
  H        10.0999643804        6.2563169656        6.2789582554
  H        12.0842052909        9.0054806775       12.0018140877
  H        12.0164242059       10.9617427904        9.2939990014
  C        14.4243665459       10.4809630323        5.3252948306
  H        20.1063904553        9.5883906811        7.8563565453
  H         9.9742361016        5.7632661221       10.1677541971
  H        15.0794499791       10.2163821344        4.4665491952
  H        13.4409814866       10.3732789007        4.8580796236
  H        14.6015052689       11.6276007869        5.5755159864
  H         9.7719442094        9.8398029794       10.6003137848
      57
 i =      830, time =      415.000, E =      -287.9387599593
  C        17.2747738328        9.7445129137        5.8113390715
  C        16.3134176097        9.6943475557        6.8431070667
  C        16.7191888097        9.5650759060        8.1951132413
  C        18.0908866203        9.5580079821        8.5747404522
  C        19.0830701248        9.6402658279        7.5156714871
  C        18.6665665269        9.6117580656        6.1957367004
  C        15.8236406767        9.3866801168        9.3439916964
  C        14.4230181208        9.4397671228        9.1081622002
  C        13.9631031863       10.0757843445        7.8299893590
  C        14.8149146967        9.6036208172        6.5755108853
  C        13.5736994361        9.0273852076       10.1345892072
  C        12.1208388700        8.9516614700        9.9854096776
  C        11.7222961069        9.9630030124        8.9136453229
  C        12.5404551544        9.6746812329        7.6500487842
  C        11.4786486572        7.5290473004        9.6408479084
  C        10.5280116702        7.4991538570        8.5167527786
  C         9.6986204074        8.5072421823        8.1273090740
  C        10.2356563833        9.9245235045        8.6147916524
  N         9.3851897258       10.4202189551        9.7804840869
  C         9.8511801605       11.7922745128       10.2161160249
  O        11.5501619422        9.3909358123       11.2566019811
  O        11.6241547063        6.5944546222       10.4458650871
  C        10.0447879951        6.1422172497        8.2994838338
  O         9.5192871478        5.3915521316        9.3357410181
  O         8.5818743485        8.4729392963        7.6176362755
  O        14.0329592277        8.5315447992       11.2725003580
  O        14.4856438235        8.2214205149        6.2965044605
  O        16.3127042253        9.2464865617       10.5364523534
  O        18.5100891433        9.5622446426        9.8095095484
  N         9.7801910311        5.6952491370        7.1185504066
  C         7.9571659410       10.5313941163        9.4624460670
  H        16.9999440009        9.7910023307        4.7413416648
  H        19.3987869349        9.5358440908        5.4420469313
  H        10.0011128085       10.6112691809        7.7425086573
  H        15.2112481765        7.8752407825        5.7336919926
  H        14.0808242584       11.1536559400        7.9073699661
  H        12.1576333555       10.2430614234        6.7835523429
  H        12.4502934604        8.6090266558        7.4524284747
  H        17.6808641845        9.4331041074       10.3707600827
  H        14.9941113097        8.6459043854       11.2543696339
  H         7.6726954825        9.6860944802        8.8466909711
  H         7.3438960635       10.5438903396       10.4251448165
  H         7.7658655332       11.4882680258        8.9947750962
  H        10.7895961520       11.6249478633       10.7767871139
  H         9.8598670909       12.3991718777        9.3260530088
  H         9.0985757173       12.1928339332       10.8736985209
  H         9.3822657518        4.7359569325        6.9703244431
  H        10.0960228763        6.2634365698        6.2783228219
  H        12.0808517863        9.0159510089       12.0004567339
  H        12.0148744682       10.9635051115        9.2967344157
  C        14.4240343749       10.4786548137        5.3243510087
  H        20.1056751718        9.5849011714        7.8577381482
  H         9.9661485089        5.7717828923       10.1692286433
  H        15.0790893821       10.2123152957        4.4581565160
  H        13.4387148336       10.3690509867        4.8477995181
  H        14.5967719436       11.6408024180        5.5752710343
  H         9.7715033422        9.8467478923       10.6052087819
      57
 i =      831, time =      415.500, E =      -287.9354613874
  C        17.2776758233        9.7428247129        5.8153012069
  C        16.3133619871        9.6953375881        6.8427876075
  C        16.7203179867        9.5660512783        8.1955388427
  C        18.0936273559        9.5561335193        8.5742683699
  C        19.0825025454        9.6396617712        7.5147277260
  C        18.6640706601        9.6136698495        6.1918527010
  C        15.8255894704        9.3854277980        9.3444865795
  C        14.4221316542        9.4377013932        9.1106744209
  C        13.9610638420       10.0790446250        7.8314544182
  C        14.8129637695        9.6011801622        6.5750300243
  C        13.5709878718        9.0278183311       10.1352133115
  C        12.1221532005        8.9532638880        9.9838102807
  C        11.7207544081        9.9630916506        8.9112785396
  C        12.5387105072        9.6780457468        7.6471654135
  C        11.4807048499        7.5295333028        9.6399425010
  C        10.5285065798        7.5022340700        8.5165793482
  C         9.6961630194        8.5072963940        8.1237797219
  C        10.2368022569        9.9246332083        8.6139418404
  N         9.3863603028       10.4191816716        9.7798299367
  C         9.8510034799       11.7914578138       10.2144542084
  O        11.5516076387        9.3908045733       11.2575849445
  O        11.6232309565        6.5975174067       10.4484721767
  C        10.0453057028        6.1404319566        8.2980396114
  O         9.5143560938        5.3929085243        9.3333864264
  O         8.5837671348        8.4698166442        7.6192194363
  O        14.0319788278        8.5299834609       11.2691510319
  O        14.4858720431        8.2204658233        6.2972189970
  O        16.3152950798        9.2494620319       10.5351580547
  O        18.5090637136        9.5599674728        9.8095181044
  N         9.7880687854        5.6946954739        7.1183050907
  C         7.9571124099       10.5318944890        9.4686105810
  H        16.9987865791        9.7941461463        4.7429253218
  H        19.4028247475        9.5404530819        5.4394181118
  H         9.9941638010       10.6175897500        7.7372271331
  H        15.2161248807        7.8760735795        5.7203092518
  H        14.0748581258       11.1474971013        7.9067553159
  H        12.1605196271       10.2543988289        6.7898382622
  H        12.4594682615        8.6248050292        7.4579397754
  H        17.6890927875        9.4413400065       10.3572697338
  H        14.9942614910        8.6434705831       11.2545003945
  H         7.6585858743        9.6912067624        8.8448805470
  H         7.3545539376       10.5277844996       10.4362480608
  H         7.7680351919       11.4984752221        9.0004348712
  H        10.7868952384       11.6309792631       10.7822761259
  H         9.8553150802       12.4001951099        9.3163839948
  H         9.0938441981       12.1970000242       10.8707383785
  H         9.3795502701        4.7290202218        6.9708960988
  H        10.0907003829        6.2681779272        6.2807382001
  H        12.0769971255        9.0263794700       11.9979686779
  H        12.0129506936       10.9644546639        9.2989777228
  C        14.4239290811       10.4767633699        5.3234219857
  H        20.1058244637        9.5814912658        7.8584509328
  H         9.9578971524        5.7791696432       10.1689099751
  H        15.0786157806       10.2090050901        4.4512732580
  H        13.4358044953       10.3643472864        4.8394893549
  H        14.5912252825       11.6481137805        5.5734079608
  H         9.7678517586        9.8536805302       10.6084828164
      57
 i =      832, time =      416.000, E =      -287.9336040255
  C        17.2806455838        9.7410266201        5.8194427372
  C        16.3133214168        9.6963289913        6.8423878607
  C        16.7214983555        9.5669896711        8.1962818064
  C        18.0966191139        9.5544192831        8.5732228320
  C        19.0816458526        9.6389184144        7.5139497814
  C        18.6613123273        9.6157096126        6.1880958448
  C        15.8276721722        9.3842930806        9.3448237631
  C        14.4211543642        9.4356397294        9.1134096522
  C        13.9591919666       10.0819273516        7.8328404539
  C        14.8108781678        9.5989174733        6.5743625950
  C        13.5686137179        9.0281372769       10.1354705690
  C        12.1232272733        8.9548944863        9.9822362869
  C        11.7192022801        9.9633167854        8.9089417793
  C        12.5367596116        9.6816599098        7.6441748922
  C        11.4827199809        7.5303059498        9.6391226941
  C        10.5294161417        7.5046039636        8.5165578729
  C         9.6937544275        8.5080039977        8.1205168250
  C        10.2377827929        9.9248498295        8.6127055766
  N         9.3878820942       10.4182048883        9.7793446101
  C         9.8508637903       11.7905456252       10.2128334247
  O        11.5529136725        9.3906424949       11.2585245435
  O        11.6223078079        6.6005912480       10.4510719021
  C        10.0455602894        6.1385836949        8.2971874600
  O         9.5095861589        5.3944959965        9.3308833989
  O         8.5854981849        8.4665241405        7.6206260638
  O        14.0306849174        8.5283345918       11.2658892666
  O        14.4861827558        8.2194776641        6.2978802320
  O        16.3177190071        9.2523929628       10.5338550080
  O        18.5082899813        9.5576799934        9.8095326407
  N         9.7960262893        5.6939424710        7.1175689405
  C         7.9567001581       10.5322732133        9.4751706102
  H        16.9981722140        9.7972923093        4.7464806155
  H        19.4087113242        9.5452540817        5.4345052485
  H         9.9878103514       10.6224594492        7.7344095840
  H        15.2194376674        7.8775005889        5.7081914711
  H        14.0690819052       11.1431257876        7.9060536123
  H        12.1624297254       10.2651792984        6.7962815226
  H        12.4690982773        8.6393375299        7.4620878470
  H        17.6956923592        9.4491889752       10.3458304352
  H        14.9988856300        8.6418936588       11.2550221707
  H         7.6438770416        9.6965602620        8.8426890672
  H         7.3671408053       10.5114130991       10.4450500905
  H         7.7704864376       11.5086816687        9.0053593151
  H        10.7836495944       11.6386274095       10.7865943689
  H         9.8521852293       12.4021119085        9.3063972730
  H         9.0883480165       12.2014365443       10.8688250715
  H         9.3778330283        4.7253967575        6.9719117600
  H        10.0841153665        6.2706260694        6.2860245972
  H        12.0731854596        9.0364139188       11.9950145452
  H        12.0106003801       10.9644742438        9.3006452469
  C        14.4240260968       10.4752935992        5.3224665660
  H        20.1067577890        9.5781711100        7.8584128705
  H         9.9493672548        5.7853390300       10.1666380594
  H        15.0779080430       10.2065420128        4.4461506706
  H        13.4325937487       10.3591933065        4.8333382506
  H        14.5848533343       11.6491856246        5.5698561473
  H         9.7610948008        9.8604349242       10.6101752598
      57
 i =      833, time =      416.500, E =      -287.9335707316
  C        17.2836316510        9.7391385874        5.8236954939
  C        16.3132927243        9.6973097082        6.8419426085
  C        16.7227270126        9.5678859723        8.1973213011
  C        18.0998265478        9.5528753566        8.5715926365
  C        19.0805226135        9.6380344106        7.5133294018
  C        18.6583828139        9.6178603218        6.1844892992
  C        15.8298526745        9.3832866268        9.3450006113
  C        14.4201002471        9.4336082570        9.1163246046
  C        13.9574982427       10.0843574614        7.8341403774
  C        14.8086793333        9.5968621469        6.5735163268
  C        13.5666118430        9.0283420308       10.1353529056
  C        12.1240353649        8.9565407810        9.9807024782
  C        11.7176568460        9.9636889219        8.9066562442
  C        12.5346384861        9.6855870084        7.6411432515
  C        11.4846771888        7.5313692681        9.6383939428
  C        10.5307314737        7.5062334226        8.5166883019
  C         9.6914910599        8.5093533411        8.1175746421
  C        10.2385657747        9.9251877081        8.6110674920
  N         9.3897380395       10.4173030951        9.7790179205
  C         9.8507285437       11.7896005686       10.2112362085
  O        11.5540334784        9.3904807303       11.2593620209
  O        11.6213883636        6.6036641656       10.4536500416
  C        10.0455560953        6.1367195144        8.2969486073
  O         9.5050025310        5.3963115508        9.3282446637
  O         8.5870007422        8.4630713274        7.6218237245
  O        14.0291178460        8.5266044078       11.2627454554
  O        14.4866107393        8.2184377050        6.2984526776
  O        16.3199583297        9.2552626180       10.5325565965
  O        18.5078406877        9.5554047214        9.8095150186
  N         9.8039979895        5.6929322613        7.1163593589
  C         7.9559265888       10.5325473167        9.4820375032
  H        16.9981483520        9.8003941586        4.7520924092
  H        19.4159335641        9.5502752096        5.4277337100
  H         9.9822164539       10.6256628568        7.7343075564
  H        15.2205452654        7.8797851997        5.6979056729
  H        14.0636729601       11.1412164078        7.9053285006
  H        12.1632105307       10.2754234628        6.8025144638
  H        12.4789270489        8.6514494866        7.4645177103
  H        17.6997885630        9.4564809425       10.3372872122
  H        15.0073580100        8.6411597210       11.2558498230
  H         7.6289099231        9.7023911325        8.8403611179
  H         7.3813773461       10.4950437804       10.4516603815
  H         7.7731966118       11.5182435547        9.0099556803
  H        10.7799445332       11.6477842695       10.7896749933
  H         9.8505267671       12.4045488046        9.2967055957
  H         9.0823978100       12.2059348201       10.8676785441
  H         9.3773463775        4.7255473919        6.9733685531
  H        10.0765273041        6.2710151827        6.2937113678
  H        12.0700426623        9.0455926783       11.9923479296
  H        12.0078123127       10.9635207512        9.3016660512
  C        14.4242946324       10.4742469760        5.3214569657
  H        20.1083270798        9.5749844289        7.8575325014
  H         9.9405806722        5.7902037265       10.1624144829
  H        15.0769008137       10.2050018520        4.4429960041
  H        13.4294315743       10.3536527411        4.8295669054
  H        14.5777362711       11.6439036305        5.5646384271
  H         9.7514618578        9.8667212555       10.6104164469
      57
 i =      834, time =      417.000, E =      -287.9354670814
  C        17.2865670363        9.7371910226        5.8279786898
  C        16.3132717901        9.6982625944        6.8414919122
  C        16.7239931375        9.5687318211        8.1986237795
  C        18.1031945408        9.5515164601        8.5693966181
  C        19.0791718423        9.6370149885        7.5128553010
  C        18.6554044772        9.6200917745        6.1810612651
  C        15.8320803958        9.3824228377        9.3450120542
  C        14.4189946835        9.4316440987        9.1193548304
  C        13.9560000047       10.0862736562        7.8353419296
  C        14.8064025741        9.5950501295        6.5725065279
  C        13.5650179524        9.0284298519       10.1348645623
  C        12.1245527512        8.9581827636        9.9792304412
  C        11.7161404063        9.9642066256        8.9044503993
  C        12.5323939540        9.6898489688        7.6381483137
  C        11.4865514217        7.5327146031        9.6377666830
  C        10.5324260793        7.5071042154        8.5169657173
  C         9.6894791527        8.5113091882        8.1150164417
  C        10.2391222825        9.9256488500        8.6090397044
  N         9.3918901738       10.4164989977        9.7788300006
  C         9.8505594705       11.7886926741       10.2096538636
  O        11.5549196701        9.3903484956       11.2600381029
  O        11.6204809368        6.6067112631       10.4561786438
  C        10.0452996721        6.1348929852        8.2973246051
  O         9.5006458822        5.3983331918        9.3254899090
  O         8.5882064478        8.4594903342        7.6227786445
  O        14.0273524235        8.5248132714       11.2597644931
  O        14.4871726852        8.2173413142        6.2989098824
  O        16.3219872306        9.2580395573       10.5312863413
  O        18.5077735671        9.5531724227        9.8094332897
  N         9.8118778387        5.6916256274        7.1147350408
  C         7.9548080528       10.5327331534        9.4890731513
  H        16.9987180262        9.8033954831        4.7596553001
  H        19.4237849683        9.5555249935        5.4197267900
  H         9.9775195392       10.6271106405        7.7369844527
  H        15.2190587571        7.8830515225        5.6898759458
  H        14.0588099152       11.1421965197        7.9046346006
  H        12.1627314645       10.2851220980        6.8081413040
  H        12.4886676504        8.6601361364        7.4649396104
  H        17.7007110579        9.4630619735       10.3322930782
  H        15.0186114922        8.6412224096       11.2568666859
  H         7.6141051453        9.7088787015        8.8381548876
  H         7.3967932660       10.4790137267       10.4563464780
  H         7.7761108136       11.5265244204        9.0145906773
  H        10.7759525485       11.6582481509       10.7915048175
  H         9.8503557423       12.4071205316        9.2879489397
  H         9.0763770535       12.2102464396       10.8669807157
  H         9.3781892165        4.7295939492        6.9752003088
  H        10.0683183131        6.2697843033        6.3030149983
  H        12.0681749716        9.0534523815       11.9906911971
  H        12.0046172380       10.9616488459        9.3020053959
  C        14.4246965371       10.4736070096        5.3203779701
  H        20.1103230020        9.5719912207        7.8557333068
  H         9.9316640514        5.7937315743       10.1564352247
  H        15.0755925406       10.2044146458        4.4419032337
  H        13.4266337120       10.3478117366        4.8283384206
  H        14.5700326094       11.6325264009        5.5578898219
  H         9.7393348684        9.8721692163       10.6094635891
      57
 i =      835, time =      417.500, E =      -287.9390043058
  C        17.2894233931        9.7351897459        5.8322770758
  C        16.3132532830        9.6991829158        6.8410714581
  C        16.7253001480        9.5695309699        8.2001658375
  C        18.1067080378        9.5503363988        8.5666488552
  C        19.0776242242        9.6358547284        7.5125031524
  C        18.6524687800        9.6224010963        6.1777886078
  C        15.8343313709        9.3817033723        9.3448514118
  C        14.4178544741        9.4297591362        9.1224695152
  C        13.9546936291       10.0876721697        7.8364499390
  C        14.8040562641        9.5934895400        6.5713388745
  C        13.5638361477        9.0283977162       10.1340152359
  C        12.1247676220        8.9598223051        9.9778213575
  C        11.7146527617        9.9648649501        8.9023195862
  C        12.5300424167        9.6944884335        7.6352209415
  C        11.4883435879        7.5343430750        9.6372442400
  C        10.5344848706        7.5072296341        8.5173849920
  C         9.6877915743        8.5138452004        8.1128639335
  C        10.2394389874        9.9262301887        8.6066278502
  N         9.3943175453       10.4158075557        9.7787485342
  C         9.8503142338       11.7878773380       10.2080600140
  O        11.5555471691        9.3902666483       11.2605147990
  O        11.6195827031        6.6097492232       10.4586623262
  C        10.0447973179        6.1331303720        8.2982991891
  O         9.4964937044        5.4005543288        9.3225980928
  O         8.5890723253        8.4557722337        7.6234758122
  O        14.0254561199        8.5229628290       11.2569509291
  O        14.4878756391        8.2161786137        6.2992447496
  O        16.3238097934        9.2607285289       10.5300550488
  O        18.5081172800        9.5509805992        9.8092670099
  N         9.8196651344        5.6899817220        7.1127664613
  C         7.9533622243       10.5328491334        9.4962195395
  H        16.9998447049        9.8062873567        4.7689982401
  H        19.4315921773        9.5610755127        5.4110825176
  H         9.9737362038       10.6268782607        7.7423451549
  H        15.2148454518        7.8873333934        5.6842029304
  H        14.0545732185       11.1461736719        7.9040002677
  H        12.1608956750       10.2944000741        6.8128719258
  H        12.4981860181        8.6649065177        7.4631785843
  H        17.6981903206        9.4689256706       10.3310851632
  H        15.0315093020        8.6420127193       11.2579489724
  H         7.5996797990        9.7162307007        8.8362796211
  H         7.4130145407       10.4634290963       10.4596166395
  H         7.7791876307       11.5331017210        9.0196473809
  H        10.7718494770       11.6699107890       10.7921594258
  H         9.8516428354       12.4095097820        9.2805765759
  H         9.0705951182       12.2141830294       10.8663964684
  H         9.3803246886        4.7373657036        6.9773113918
  H        10.0598243033        6.2675460663        6.3130367041
  H        12.0680328494        9.0597371659       11.9905666787
  H        12.0010327298       10.9589815476        9.3016767634
  C        14.4251948076       10.4733240173        5.3192093008
  H        20.1125309885        9.5692108695        7.8529362908
  H         9.9226869549        5.7960187942       10.1489903639
  H        15.0740258180       10.2047475055        4.4428169617
  H        13.4244073846       10.3416730689        4.8297082427
  H        14.5618420524       11.6155359293        5.5497469846
  H         9.7250315826        9.8764468413       10.6076767491
      57
 i =      836, time =      418.000, E =      -287.9434123606
  C        17.2921671211        9.7331436728        5.8365780285
  C        16.3132311895        9.7000638624        6.8407183723
  C        16.7266475287        9.5702858383        8.2019196815
  C        18.1103446315        9.5493311657        8.5633821020
  C        19.0759169672        9.6345505786        7.5122442071
  C        18.6496732402        9.6247816374        6.1746559422
  C        15.8365770778        9.3811321557        9.3445080888
  C        14.4167027464        9.4279699266        9.1256290120
  C        13.9535799013       10.0885715889        7.8374667752
  C        14.8016542271        9.5921914447        6.5700217349
  C        13.5630682193        9.0282395382       10.1328201457
  C        12.1246692956        8.9614588138        9.9764788414
  C        11.7131941051        9.9656507376        8.9002599743
  C        12.5276007606        9.6995044721        7.6323870491
  C        11.4900513013        7.5362506509        9.6368332557
  C        10.5368860058        7.5066284388        8.5179395044
  C         9.6864982318        8.5169255971        8.1111398721
  C        10.2395065147        9.9269187128        8.6038546984
  N         9.3969904317       10.4152482582        9.7787356388
  C         9.8499518200       11.7872059793       10.2064352795
  O        11.5559007926        9.3902473967       11.2607696078
  O        11.6186934767        6.6127904199       10.4611005695
  C        10.0440547030        6.1314584451        8.2998430791
  O         9.4925277194        5.4029588989        9.3195473204
  O         8.5895604236        8.4519183572        7.6239019077
  O        14.0235023048        8.5210602221       11.2543155642
  O        14.4887110001        8.2149499655        6.2994613286
  O        16.3254265666        9.2633284060       10.5288795509
  O        18.5088738550        9.5488272347        9.8090102455
  N         9.8273511188        5.6879746276        7.1105483502
  C         7.9516186083       10.5329113281        9.5034000560
  H        17.0014536706        9.8090634321        4.7798099517
  H        19.4386777214        9.5669819005        5.4024058349
  H         9.9708443297       10.6251561945        7.7501422023
  H        15.2080066727        7.8925457130        5.6808106893
  H        14.0510248990       11.1529485018        7.9034380063
  H        12.1576355735       10.3033503642        6.8164501932
  H        12.5073502927        8.6656959685        7.4591499816
  H        17.6923681978        9.4740976109       10.3335710994
  H        15.0448858531        8.6434621982       11.2589620869
  H         7.5858607929        9.7245824438        8.8349168242
  H         7.4295740967       10.4484018402       10.4621023253
  H         7.7823563748       11.5376478554        9.0254468346
  H        10.7678543533       11.6826292344       10.7917474120
  H         9.8543407217       12.4114493293        9.2749623109
  H         9.0653475819       12.2175642044       10.8656158400
  H         9.3835808446        4.7484003143        6.9795585784
  H        10.0514201162        6.2650477707        6.3227055299
  H        12.0698840787        9.0643040954       11.9922304516
  H        11.9971022714       10.9557169062        9.3007245811
  C        14.4257505742       10.4733275983        5.3179402098
  H        20.1147278300        9.5666682137        7.8490785080
  H         9.9137868835        5.7972122085       10.1405128392
  H        15.0723012607       10.2059292490        4.4455836995
  H        13.4228889116       10.3352360835        4.8336785821
  H        14.5533111873       11.5937485470        5.5404300445
  H         9.7089305524        9.8791829572       10.6054914916
      57
 i =      837, time =      418.500, E =      -287.9475621769
  C        17.2947710448        9.7310566984        5.8408880633
  C        16.3131987788        9.7009002167        6.8404691164
  C        16.7280360915        9.5710006359        8.2038595852
  C        18.1140884268        9.5484942688        8.5596364221
  C        19.0740864728        9.6330973177        7.5120432785
  C        18.6471049664        9.6272325781        6.1716463820
  C        15.8387942588        9.3807124146        9.3439676843
  C        14.4155640167        9.4262901254        9.1287972670
  C        13.9526583464       10.0890160552        7.8383963820
  C        14.7992064662        9.5911637689        6.5685615724
  C        13.5627084177        9.0279462540       10.1312962249
  C        12.1242493496        8.9630956241        9.9752030674
  C        11.7117591837        9.9665461293        8.8982602282
  C        12.5250774121        9.7048711113        7.6296542467
  C        11.4916757923        7.5384348182        9.6365413007
  C        10.5396098746        7.5053244883        8.5186233557
  C         9.6856565261        8.5205157043        8.1098582413
  C        10.2393209577        9.9276934762        8.6007506679
  N         9.3998816792       10.4148405732        9.7787503839
  C         9.8494345157       11.7867205916       10.2047617021
  O        11.5559802220        9.3902928011       11.2608012448
  O        11.6178121779        6.6158555675       10.4634979998
  C        10.0430757127        6.1298979730        8.3019182426
  O         9.4887188748        5.4055326224        9.3163051120
  O         8.5896431698        8.4479257661        7.6240489083
  O        14.0215562604        8.5191096568       11.2518638457
  O        14.4896574799        8.2136608876        6.2995766450
  O        16.3268417943        9.2658433624       10.5277765012
  O        18.5100215639        9.5467027969        9.8086698248
  N         9.8349555644        5.6855911592        7.1081843708
  C         7.9496113659       10.5329339555        9.5105510910
  H        17.0034381537        9.8117324341        4.7916859044
  H        19.4444410662        9.5733009493        5.3942271934
  H         9.9687654586       10.6222522176        7.7599943938
  H        15.1988588806        7.8985055063        5.6794156420
  H        14.0481953519       11.1620577826        7.9029444443
  H        12.1529132529       10.3120581843        6.8186909486
  H        12.5160570739        8.6629007078        7.4528542837
  H        17.6837673828        9.4786422031       10.3393458450
  H        15.0577016438        8.6455106217       11.2597751338
  H         7.5728200745        9.7340167194        8.8342034368
  H         7.4459998873       10.4339826563       10.4645422260
  H         7.7855282314       11.5399703173        9.0322637513
  H        10.7641967687       11.6962781341       10.7904028020
  H         9.8583899792       12.4127417576        9.2713581741
  H         9.0608733509       12.2202440231       10.8643685777
  H         9.3876476207        4.7619696732        6.9817623142
  H        10.0434511020        6.2631033294        6.3309098592
  H        12.0737713092        9.0671676661       11.9956131274
  H        11.9928786625       10.9521093495        9.2992202788
  C        14.4263253230       10.4735200445        5.3165637673
  H        20.1167072250        9.5643811629        7.8441072784
  H         9.9051277481        5.7975121779       10.1315323592
  H        15.0705691049       10.2078527176        4.4499594127
  H        13.4221308555       10.3284709873        4.8402022114
  H        14.5446032473       11.5683120562        5.5302206019
  H         9.6913988159        9.8800076931       10.6033762387
      57
 i =      838, time =      419.000, E =      -287.9503055670
  C        17.2971739060        9.7289607220        5.8451632301
  C        16.3131492710        9.7016752542        6.8403626058
  C        16.7294461619        9.5716700359        8.2059312589
  C        18.1178704427        9.5478297424        8.5555178492
  C        19.0721962466        9.6315109579        7.5118617857
  C        18.6448767524        9.6297202020        6.1687914010
  C        15.8409309632        9.3804528793        9.3432223699
  C        14.4144813517        9.4247566557        9.1318921125
  C        13.9519407029       10.0890631992        7.8392292046
  C        14.7967580618        9.5904270185        6.5669863508
  C        13.5627480363        9.0275112412       10.1294857342
  C        12.1235092631        8.9647141637        9.9740109609
  C        11.7103602327        9.9675156571        8.8963334555
  C        12.5225130648        9.7104587134        7.6270544293
  C        11.4931961934        7.5408599046        9.6363807013
  C        10.5425964201        7.5033683114        8.5194193005
  C         9.6853203698        8.5245247409        8.1090432878
  C        10.2388874855        9.9285132632        8.5974033386
  N         9.4029225769       10.4146073865        9.7787528705
  C         9.8487393148       11.7864591763       10.2030502646
  O        11.5557991362        9.3903944670       11.2606293107
  O        11.6169507213        6.6189231392       10.4658268962
  C        10.0418797103        6.1284878360        8.3044459530
  O         9.4850887098        5.4082213265        9.3128826775
  O         8.5893048429        8.4438509414        7.6239131471
  O        14.0197018171        8.5171422879       11.2496337487
  O        14.4906664594        8.2123411792        6.2996192430
  O        16.3280412716        9.2682436849       10.5267786870
  O        18.5115033516        9.5446250755        9.8082664285
  N         9.8424114033        5.6828759205        7.1058127997
  C         7.9474088580       10.5329287469        9.5175139597
  H        17.0056321374        9.8142761297        4.8039582474
  H        19.4483077178        9.5799883480        5.3870964900
  H         9.9673951356       10.6186387330        7.7712294565
  H        15.1880743585        7.9048434060        5.6795427757
  H        14.0461328405       11.1726935615        7.9025125911
  H        12.1468046707       10.3204517120        6.8194629590
  H        12.5240829588        8.6573567705        7.4444715753
  H        17.6733173946        9.4825702216       10.3476775072
  H        15.0689046702        8.6480731086       11.2602599163
  H         7.5608709268        9.7444070140        8.8342345073
  H         7.4615877495       10.4203855554       10.4676887031
  H         7.7885471777       11.5399894081        9.0402124019
  H        10.7611531080       11.7105382258       10.7882948428
  H         9.8636540400       12.4132473741        9.2699365738
  H         9.0574082566       12.2220789139       10.8624584605
  H         9.3920070427        4.7768743116        6.9836784666
  H        10.0363136021        6.2625177612        6.3365199954
  H        12.0794469898        9.0684493279       12.0002686708
  H        11.9884874966       10.9485121789        9.2972816839
  C        14.4268723407       10.4737682363        5.3150974532
  H        20.1182650718        9.5623951527        7.8380654808
  H         9.8970235596        5.7971543794       10.1227828289
  H        15.0690508183       10.2103461117        4.4555468778
  H        13.4221116209       10.3214261607        4.8490755822
  H        14.5360354295       11.5411703952        5.5196320626
  H         9.6730514009        9.8785803541       10.6018088639
      57
 i =      839, time =      419.500, E =      -287.9510141867
  C        17.2993529182        9.7268579660        5.8494256996
  C        16.3130751543        9.7023839462        6.8404323795
  C        16.7308762934        9.5722988177        8.2081061324
  C        18.1216721451        9.5473292175        8.5510921955
  C        19.0702847999        9.6297887248        7.5116530615
  C        18.6430522809        9.6322456496        6.1660888894
  C        15.8429690754        9.3803559695        9.3422579520
  C        14.4134837980        9.4233829865        9.1348735245
  C        13.9514246312       10.0887881666        7.8399673107
  C        14.7943215259        9.5899857336        6.5653050914
  C        13.5631656632        9.0269227135       10.1274132538
  C        12.1224490255        8.9663190446        9.9729008552
  C        11.7089878447        9.9685331162        8.8944627883
  C        12.5199114264        9.7161942739        7.6245691117
  C        11.4946141932        7.5435176698        9.6363599996
  C        10.5458213979        7.5007999115        8.5203194022
  C         9.6855147655        8.5289058703        8.1086923793
  C        10.2382151293        9.9293389784        8.5938701930
  N         9.4060849644       10.4145602451        9.7787103257
  C         9.8478464730       11.7864408330       10.2012957742
  O        11.5553843488        9.3905371191       11.2602904783
  O        11.6161096721        6.6220140601       10.4680934570
  C        10.0404740496        6.1272425730        8.3073651233
  O         9.4815969283        5.4110039993        9.3092494474
  O         8.5885454174        8.4396997457        7.6234999357
  O        14.0179853113        8.5151615674       11.2476272932
  O        14.4916899696        8.2110093098        6.2996312830
  O        16.3290312179        9.2705355144       10.5259032979
  O        18.5132688445        9.5425817337        9.8078191675
  N         9.8497769137        5.6798715635        7.1035259748
  C         7.9450541590       10.5329045652        9.5242400295
  H        17.0078750137        9.8167217575        4.8160606964
  H        19.4499168384        9.5870726144        5.3813321740
  H         9.9665487067       10.6148605305        7.7831737973
  H        15.1763988313        7.9111855651        5.6805036294
  H        14.0448322383       11.1840500081        7.9021235281
  H        12.1393729198       10.3285347103        6.8187610575
  H        12.5313189336        8.6501226670        7.4341683902
  H        17.6619522254        9.4859458988       10.3577834734
  H        15.0778091936        8.6510942904       11.2603244585
  H         7.5500987242        9.7556761555        8.8350376384
  H         7.4758995111       10.4075942630       10.4722898905
  H         7.7912811971       11.5378094198        9.0494297515
  H        10.7589211919       11.7252792982       10.7855752180
  H         9.8700340409       12.4129249863        9.2706834310
  H         9.0550493555       12.2230088860       10.8597398386
  H         9.3960615922        4.7918754267        6.9850720082
  H        10.0301906806        6.2638938530        6.3387999889
  H        12.0865289289        9.0684200060       12.0055453529
  H        11.9840045326       10.9452549050        9.2950226549
  C        14.4273540748       10.4739089557        5.3135438463
  H        20.1192691868        9.5607187507        7.8309572305
  H         9.8896784298        5.7963931223       10.1148974095
  H        15.0679794480       10.2132333965        4.4619357106
  H        13.4227173520       10.3140422251        4.8601239645
  H        14.5278291258       11.5143460791        5.5091212747
  H         9.6542401603        9.8746607928       10.6011442223
      57
 i =      840, time =      420.000, E =      -287.9497932243
  C        17.3012818331        9.7247546751        5.8536910765
  C        16.3129688257        9.7030195142        6.8407102348
  C        16.7323214180        9.5728902832        8.2103505801
  C        18.1254652820        9.5469856254        8.5464423051
  C        19.0683940267        9.6279323334        7.5113664035
  C        18.6416855603        9.6348054945        6.1635519428
  C        15.8448895170        9.3804245097        9.3410644648
  C        14.4126037174        9.4221860921        9.1376930763
  C        13.9511080501       10.0882684996        7.8406089051
  C        14.7919162703        9.5898451926        6.5635312710
  C        13.5639337217        9.0261687515       10.1251089939
  C        12.1210736358        8.9679116724        9.9718730528
  C        11.7076346089        9.9695696081        8.8926345531
  C        12.5172799585        9.7219877631        7.6221752717
  C        11.4959275451        7.5463931511        9.6364878959
  C        10.5492536669        7.4976687643        8.5213144551
  C         9.6862489341        8.5335992740        8.1087968391
  C        10.2373189362        9.9301230772        8.5902254863
  N         9.4093363719       10.4147027306        9.7786018868
  C         9.8467496619       11.7866733364       10.1995046315
  O        11.5547696911        9.3907010251       11.2598307474
  O        11.6152923789        6.6251426272       10.4702994701
  C        10.0388694799        6.1261777747        8.3106018843
  O         9.4782097767        5.4138543806        9.3053892297
  O         8.5873797547        8.4354916378        7.6228211045
  O        14.0164466690        8.5131741515       11.2458496820
  O        14.4926688411        8.2096908962        6.2996641877
  O        16.3298149487        9.2727204085       10.5251699964
  O        18.5152652795        9.5405653242        9.8073458740
  N         9.8571117409        5.6766584386        7.1013945966
  C         7.9425929829       10.5328655131        9.5306837246
  H        17.0099923087        9.8190961661        4.8273827020
  H        19.4490394066        9.5945547589        5.3771432934
  H         9.9660036993       10.6115579021        7.7950279458
  H        15.1647430237        7.9170852934        5.6814597239
  H        14.0442874724       11.1952664098        7.9017590709
  H        12.1307427013       10.3362443676        6.8166697447
  H        12.5376287460        8.6423710372        7.4221751201
  H        17.6506053808        9.4888035840       10.3688421562
  H        15.0838807256        8.6545119765       11.2599069851
  H         7.5405680088        9.7676473979        8.8365832226
  H         7.4885424971       10.3956077456       10.4789598263
  H         7.7935744902       11.5336817205        9.0599652133
  H        10.7576584494       11.7403432295       10.7823851941
  H         9.8774080688       12.4118113109        9.2734570605
  H         9.0538219352       12.2230172537       10.8561421797
  H         9.3991101296        4.8055782022        6.9856977484
  H        10.0251576555        6.2675426609        6.3374223079
  H        12.0945130101        9.0674038436       12.0106457549
  H        11.9795167622       10.9426753396        9.2925663640
  C        14.4277348914       10.4737525380        5.3119122233
  H        20.1196368692        9.5593600109        7.8228276143
  H         9.8832975458        5.7954635895       10.1084830694
  H        15.0676132041       10.2163131987        4.4686558891
  H        13.4237607547       10.3062623457        4.8731052081
  H        14.5202330664       11.4902568287        5.4992289153
  H         9.6353127937        9.8681385714       10.6015816354
      57
 i =      841, time =      420.500, E =      -287.9475704707
  C        17.3029377394        9.7226553236        5.8579766794
  C        16.3128225893        9.7035757082        6.8412256859
  C        16.7337773849        9.5734481779        8.2126322809
  C        18.1292228331        9.5467913820        8.5416533355
  C        19.0665630225        9.6259433335        7.5109476079
  C        18.6408129561        9.6373988672        6.1612003460
  C        15.8466788674        9.3806608989        9.3396356290
  C        14.4118728942        9.4211818464        9.1403033574
  C        13.9509866481       10.0875781948        7.8411505366
  C        14.7895616751        9.5900090704        6.5616782690
  C        13.5650192955        9.0252363819       10.1226027441
  C        12.1193908233        8.9694948854        9.9709264359
  C        11.7062918007        9.9705988655        8.8908337304
  C        12.5146225140        9.7277582498        7.6198401302
  C        11.4971342596        7.5494717430        9.6367726033
  C        10.5528645445        7.4940273368        8.5223965894
  C         9.6875155107        8.5385440578        8.1093397877
  C        10.2362173628        9.9308153944        8.5865463135
  N         9.4126493392       10.4150273774        9.7784222243
  C         9.8454552036       11.7871525429       10.1976904003
  O        11.5539907906        9.3908652879       11.2592977726
  O        11.6145023346        6.6283242705       10.4724488433
  C        10.0370771426        6.1253065421        8.3140783702
  O         9.4748958679        5.4167492440        9.3012945915
  O         8.5858366654        8.4312471185        7.6218941384
  O        14.0151146030        8.5111841174       11.2443025995
  O        14.4935413607        8.2084135639        6.2997738912
  O        16.3303961446        9.2748023272       10.5245943544
  O        18.5174478225        9.5385676303        9.8068587655
  N         9.8644916533        5.6733394533        7.0994534987
  C         7.9400639436       10.5328090613        9.5368303374
  H        17.0118171823        9.8214288726        4.8373591655
  H        19.4455945120        9.6024294577        5.3746047667
  H         9.9655110810       10.6094175623        7.8059493026
  H        15.1540587674        7.9220853545        5.6815006649
  H        14.0444903149       11.2055297869        7.9014038892
  H        12.1210781375       10.3434812925        6.8133570311
  H        12.5428755670        8.6352448373        7.4087417040
  H        17.6400874563        9.4911578668       10.3800885689
  H        15.0867498496        8.6582610809       11.2589816965
  H         7.5322879883        9.7800789107        8.8387853144
  H         7.4992526549       10.3844185431       10.4881019903
  H         7.7952596361       11.5280036091        9.0718038699
  H        10.7574563195       11.7555843975       10.7788386833
  H         9.8856501429       12.4100206911        9.2779869721
  H         9.0536679840       12.2221371235       10.8516657274
  H         9.4004371757        4.8166364676        6.9853281899
  H        10.0211655584        6.2734166439        6.3325499063
  H        12.1028654073        9.0657353039       12.0147545728
  H        11.9751023763       10.9410819991        9.2900281824
  C        14.4279856292       10.4731020451        5.3102153755
  H        20.1193451130        9.5583203653        7.8137443350
  H         9.8780341399        5.7945489723       10.1040243786
  H        15.0682123597       10.2193781070        4.4752221889
  H        13.4249901817       10.2980146162        4.8877426824
  H        14.5134705731       11.4714128578        5.4904979283
  H         9.6165495657        9.8590617934       10.6031123108
      57
 i =      842, time =      421.000, E =      -287.9457867212
  C        17.3042952108        9.7205700067        5.8622827754
  C        16.3126292684        9.7040450489        6.8420039028
  C        16.7352365615        9.5739748371        8.2149127934
  C        18.1329067089        9.5467390485        8.5368261140
  C        19.0648336053        9.6238296674        7.5103417055
  C        18.6404547886        9.6400187018        6.1590679372
  C        15.8483238537        9.3810661891        9.3379754562
  C        14.4113239995        9.4203881304        9.1426498240
  C        13.9510540985       10.0867856673        7.8415852003
  C        14.7872850661        9.5904786439        6.5597656687
  C        13.5663813548        9.0241151074       10.1199314318
  C        12.1174164734        8.9710678063        9.9700616680
  C        11.7049545271        9.9715964345        8.8890510446
  C        12.5119482171        9.7334213147        7.6175315863
  C        11.4982284159        7.5527294919        9.6372202029
  C        10.5566162286        7.4899428391        8.5235556321
  C         9.6892871734        8.5436621587        8.1102948169
  C        10.2349337720        9.9313663470        8.5829182373
  N         9.4159899810       10.4155135893        9.7781830048
  C         9.8439868425       11.7878614824       10.1958797027
  O        11.5530837055        9.3910097218       11.2587365689
  O        11.6137457468        6.6315644301       10.4745406529
  C        10.0351144511        6.1246425647        8.3177030235
  O         9.4716393034        5.4196617997        9.2969836471
  O         8.5839631260        8.4269996441        7.6207443749
  O        14.0140116783        8.5091995302       11.2429893848
  O        14.4942488696        8.2072071113        6.3000126891
  O        16.3307765269        9.2767806459       10.5241895285
  O        18.5197748536        9.5365865705        9.8063648347
  N         9.8719712638        5.6700339425        7.0977073559
  C         7.9375046937       10.5327245589        9.5426808479
  H        17.0132014984        9.8237385918        4.8454955731
  H        19.4396636284        9.6106609187        5.3736637382
  H         9.9648225202       10.6091156287        7.8150924800
  H        15.1452398603        7.9257628527        5.6797679980
  H        14.0454324526       11.2140943083        7.9010488825
  H        12.1106069140       10.3500968212        6.8090700191
  H        12.5469108006        8.6297876987        7.3941665078
  H        17.6310790973        9.4929992755       10.3908160609
  H        15.0861875739        8.6622595244       11.2575637691
  H         7.5252425761        9.7926313221        8.8414986760
  H         7.5078820765       10.3740671763       10.4998163238
  H         7.7961566327       11.5213292415        9.0848293253
  H        10.7583304630       11.7708172572       10.7750277591
  H         9.8946071140       12.4077462875        9.2838667172
  H         9.0544472928       12.2204543524       10.8463961925
  H         9.3994267871        4.8239377507        6.9837838227
  H        10.0180841670        6.2811036701        6.3248142738
  H        12.1110592797        9.0637270156       12.0171219101
  H        11.9708380521       10.9407303185        9.2875120928
  C        14.4280865934       10.4717881738        5.3084779771
  H        20.1184340989        9.5575980005        7.8038261855
  H         9.8739795472        5.7937541299       10.1018305777
  H        15.0700131519       10.2222196943        4.4811468839
  H        13.4260992796       10.2892443485        4.9036847633
  H        14.5077249359       11.4600716778        5.4834207011
  H         9.5982331511        9.8476795070       10.6055021241
      57
 i =      843, time =      421.500, E =      -287.9456672285
  C        17.3053256578        9.7185198507        5.8665776303
  C        16.3123833311        9.7044186188        6.8430609181
  C        16.7366846817        9.5744701716        8.2171425741
  C        18.1364598902        9.5468202294        8.5320860406
  C        19.0632529166        9.6216118913        7.5094981660
  C        18.6406102321        9.6426449125        6.1572050542
  C        15.8498087038        9.3816374397        9.3361055537
  C        14.4109892232        9.4198243876        9.1446686317
  C        13.9513001671       10.0859536278        7.8419024511
  C        14.7851264493        9.5912482581        6.5578245147
  C        13.5679660895        9.0228018318       10.1171462548
  C        12.1151818809        8.9726219859        9.9692825419
  C        11.7036257387        9.9725399430        8.8872882789
  C        12.5092783406        9.7388796803        7.6152265516
  C        11.4991984868        7.5561235485        9.6378319729
  C        10.5604520111        7.4855104475        8.5247757012
  C         9.6915095362        8.5488450627        8.1116208728
  C        10.2334983594        9.9317343227        8.5794352389
  N         9.4193083687       10.4161261289        9.7779120139
  C         9.8423903876       11.7887679682       10.1941154902
  O        11.5520854468        9.3911164076       11.2581868452
  O        11.6130328587        6.6348495570       10.4765641805
  C        10.0330119393        6.1242000077        8.3213622762
  O         9.4684467961        5.4225556825        9.2925142118
  O         8.5818286616        8.4228034700        7.6194083986
  O        14.0131551966        8.5072372462       11.2419160795
  O        14.4947457923        8.2060978394        6.3004176961
  O        16.3309566054        9.2786461939       10.5239646347
  O        18.5222012116        9.5346309189        9.8058673509
  N         9.8795518142        5.6668618500        7.0961391775
  C         7.9349577586       10.5325930390        9.5482412605
  H        17.0140334736        9.8260213814        4.8514200318
  H        19.4315281123        9.6191621417        5.3741264259
  H         9.9637280407       10.6112150619        7.8217004297
  H        15.1389647753        7.9278053180        5.6756350313
  H        14.0470976485       11.2203150213        7.9006930478
  H        12.0996414752       10.3558999039        6.8041318174
  H        12.5495828980        8.6268816832        7.3788287905
  H        17.6241309547        9.4943006682       10.4003730320
  H        15.0821303476        8.6663967170       11.2557176571
  H         7.5194011979        9.8048511407        8.8445160286
  H         7.5143972024       10.3646705343       10.5138248640
  H         7.7960846024       11.5143731670        9.0987879178
  H        10.7602052652       11.7857793286       10.7710323209
  H         9.9040752016       12.4052588817        9.2905454756
  H         9.0559325388       12.2181162770       10.8405208379
  H         9.3957222314        4.8268486663        6.9809780569
  H        10.0157457607        6.2898822707        6.3152278410
  H        12.1186032168        9.0616519409       12.0171434526
  H        11.9668010100       10.9417847741        9.2851052083
  C        14.4280322935       10.4697192368        5.3067440320
  H        20.1170133730        9.5571868714        7.7932718521
  H         9.8711446082        5.7930903698       10.1019746506
  H        15.0731829775       10.2246412916        4.4859720513
  H        13.4267465609       10.2799475005        4.9204659989
  H        14.5031085002       11.4576892649        5.4783463910
  H         9.5807076675        9.8344761285       10.6083065132
      57
 i =      844, time =      422.000, E =      -287.9474387354
  C        17.3060162626        9.7165045430        5.8708628236
  C        16.3120776192        9.7046929261        6.8444176448
  C        16.7381242973        9.5749397369        8.2192974046
  C        18.1398647650        9.5470259596        8.5275036798
  C        19.0618464957        9.6192885479        7.5083619068
  C        18.6412554229        9.6452858709        6.1556456524
  C        15.8511399496        9.3823754053        9.3340380497
  C        14.4108919801        9.4195003728        9.1463226398
  C        13.9517135614       10.0851240802        7.8420945759
  C        14.7831029683        9.5923149347        6.5558665244
  C        13.5697320549        9.0212820875       10.1142680307
  C        12.1126997672        8.9741662954        9.9685829242
  C        11.7022956053        9.9734263408        8.8855310496
  C        12.5066042054        9.7441127539        7.6128775051
  C        11.5000436945        7.5596456862        9.6386122942
  C        10.5643570681        7.4807842537        8.5260538398
  C         9.6941357500        8.5540370624        8.1132820689
  C        10.2319232383        9.9319010412        8.5761342771
  N         9.4225902841       10.4168270335        9.7776441266
  C         9.8407072907       11.7898399772       10.1924261298
  O        11.5510167308        9.3911728476       11.2576713184
  O        11.6123661410        6.6381976453       10.4785316008
  C        10.0307803910        6.1239846166        8.3249814268
  O         9.4652958088        5.4254312660        9.2879134838
  O         8.5794894320        8.4186651330        7.6179127513
  O        14.0125415548        8.5052914646       11.2410728590
  O        14.4950178965        8.2050893134        6.3010066158
  O        16.3309397991        9.2804115370       10.5239194219
  O        18.5247161081        9.5326890185        9.8053589143
  N         9.8872897124        5.6638719369        7.0946942738
  C         7.9324305821       10.5323867241        9.5536079915
  H        17.0142682744        9.8282814249        4.8550352341
  H        19.4215499753        9.6279313895        5.3756593683
  H         9.9620796787       10.6160840794        7.8253323504
  H        15.1354390133        7.9281164661        5.6688078159
  H        14.0494832549       11.2237910044        7.9003381048
  H        12.0883940222       10.3607749411        6.7988408950
  H        12.5507972884        8.6271455509        7.3629368783
  H        17.6195479915        9.4950480157       10.4083292377
  H        15.0746448000        8.6706027887       11.2535283053
  H         7.5146265467        9.8163923507        8.8476296224
  H         7.5189746615       10.3562662615       10.5297071792
  H         7.7948772048       11.5078573173        9.1135200217
  H        10.7629435443       11.8003735049       10.7668618946
  H         9.9139517885       12.4028485906        9.2974621403
  H         9.0578391157       12.2152933006       10.8342312033
  H         9.3892944303        4.8254396557        6.9769040289
  H        10.0139474136        6.2989874330        6.3048642683
  H        12.1251994864        9.0596935092       12.0144259219
  H        11.9629983166       10.9443039234        9.2828301410
  C        14.4278332506       10.4668849370        5.3050493709
  H        20.1152363848        9.5570685169        7.7821920597
  H         9.8694043121        5.7924645897       10.1042668661
  H        15.0778285298       10.2265176483        4.4893984173
  H        13.4266011221       10.2700368047        4.9377875683
  H        14.4995640413       11.4644252595        5.4753176168
  H         9.5641106211        9.8199336253       10.6109795212
      57
 i =      845, time =      422.500, E =      -287.9502135791
  C        17.3063475121        9.7145496111        5.8750737047
  C        16.3117093707        9.7048616503        6.8460743527
  C        16.7395417389        9.5753833347        8.2213281399
  C        18.1430627785        9.5473447468        8.5232000325
  C        19.0606537617        9.6168871991        7.5068960847
  C        18.6423395597        9.6479176916        6.1544476625
  C        15.8523120482        9.3832710287        9.3318187953
  C        14.4110530073        9.4194280205        9.1475573945
  C        13.9522762839       10.0843363283        7.8421499486
  C        14.7812576779        9.5936597701        6.5539285102
  C        13.5716152149        9.0195611451       10.1113504347
  C        12.1100155894        8.9756910485        9.9679644691
  C        11.7009724766        9.9742510690        8.8837898462
  C        12.5039491479        9.7490512009        7.6104685362
  C        11.5007520848        7.5632440554        9.6395544162
  C        10.5682706889        7.4758782260        8.5273718371
  C         9.6970778166        8.5591176806        8.1152182642
  C        10.2302332951        9.9318697468        8.5730686736
  N         9.4257801851       10.4175657897        9.7774214730
  C         9.8390083924       11.7910279402       10.1908622221
  O        11.5499039533        9.3911702648       11.2572069923
  O        11.6117563519        6.6415828325       10.4804311155
  C        10.0284597915        6.1240033614        8.3284425984
  O         9.4622056716        5.4282575847        9.2832777878
  O         8.5770336733        8.4146389318        7.6163033669
  O        14.0121649791        8.5033790445       11.2404584222
  O        14.4950747661        8.2041859582        6.3017634556
  O        16.3307286959        9.2820680817       10.5240491039
  O        18.5272862207        9.5307734658        9.8048344070
  N         9.8951150105        5.6611054079        7.0933272516
  C         7.9299555839       10.5320756379        9.5588302794
  H        17.0139153554        9.8304753075        4.8564011599
  H        19.4103463079        9.6368601013        5.3777896218
  H         9.9598455568       10.6237677563        7.8257920477
  H        15.1344801563        7.9267963295        5.6594997687
  H        14.0525603869       11.2242423507        7.8999961792
  H        12.0772143506       10.3645699925        6.7935577162
  H        12.5504636727        8.6309800330        7.3468690307
  H        17.6175661953        9.4952172782       10.4142578850
  H        15.0640344525        8.6747596700       11.2511402266
  H         7.5108197885        9.8267668984        8.8505822904
  H         7.5218167428       10.3490170414       10.5466494670
  H         7.7923973754       11.5026040491        9.1286648819
  H        10.7663169637       11.8143269681       10.7625557704
  H         9.9240199480       12.4008527084        9.3039394434
  H         9.0598094333       12.2122231063       10.8278437001
  H         9.3805589567        4.8204150428        6.9717048330
  H        10.0125366366        6.3075397299        6.2949103152
  H        12.1305910057        9.0579847882       12.0088143241
  H        11.9594575375       10.9482046946        9.2806965282
  C        14.4275156405       10.4634081510        5.3034567755
  H        20.1133215951        9.5572218915        7.7708469032
  H         9.8685790517        5.7917168236       10.1082823674
  H        15.0838926136       10.2277537722        4.4912135421
  H        13.4253684938       10.2595677231        4.9551550428
  H        14.4969819385       11.4791273144        5.4741809790
  H         9.5487818071        9.8047811082       10.6128937516
      57
 i =      846, time =      423.000, E =      -287.9526423685
  C        17.3063120785        9.7126397271        5.8792231900
  C        16.3112692926        9.7049235262        6.8480597668
  C        16.7409551795        9.5758103858        8.2232316389
  C        18.1460666200        9.5477710152        8.5191947505
  C        19.0596839622        9.6143853326        7.5050417472
  C        18.6438142049        9.6505723583        6.1536434177
  C        15.8533493622        9.3843322529        9.3294560357
  C        14.4114897065        9.4196135137        9.1483519843
  C        13.9529797632       10.0835994791        7.8420578266
  C        14.7795937108        9.5952872588        6.5520067771
  C        13.5735909356        9.0176108580       10.1083821616
  C        12.1071212847        8.9772195499        9.9674141755
  C        11.6996382984        9.9750365760        8.8820412712
  C        12.5012797082        9.7537471455        7.6079379547
  C        11.5013270973        7.5669422967        9.6406686889
  C        10.5722170849        7.4708046549        8.5287390316
  C         9.7003015398        8.5640748215        8.1174057948
  C        10.2284110569        9.9316706244        8.5701989246
  N         9.4288894523       10.4183073757        9.7772794725
  C         9.8373339362       11.7923060606       10.1894378171
  O        11.5487422974        9.3911049572       11.2567882461
  O        11.6112007352        6.6450477932       10.4822919059
  C        10.0260430375        6.1242601906        8.3317055188
  O         9.4591313714        5.4310658453        9.2786122565
  O         8.5744992335        8.4106893949        7.6145929822
  O        14.0119990960        8.5014747860       11.2400550852
  O        14.4949528148        8.2033619830        6.3026623859
  O        16.3303219226        9.2836435792       10.5243452018
  O        18.5299379470        9.5288561970        9.8042749714
  N         9.9030936182        5.6585034423        7.0919639697
  C         7.9275076691       10.5316241899        9.5640761461
  H        17.0130348374        9.8325865634        4.8558122680
  H        19.3984146487        9.6460322651        5.3799840186
  H         9.9570559054       10.6341588841        7.8232284675
  H        15.1354852279        7.9241077331        5.6481399767
  H        14.0563631745       11.2215903656        7.8996774616
  H        12.0662031294       10.3672606054        6.7885070046
  H        12.5485187383        8.6386256056        7.3306315429
  H        17.6182559213        9.4947952337       10.4179679639
  H        15.0505661730        8.6788506266       11.2486763932
  H         7.5077887057        9.8357445829        8.8531923996
  H         7.5232414971       10.3429293382       10.5640840452
  H         7.7884895835       11.4992593704        9.1441938471
  H        10.7701258015       11.8276713043       10.7580525569
  H         9.9342804121       12.3995476622        9.3094621426
  H         9.0614994455       12.2091011104       10.8215697793
  H         9.3700674025        4.8128601927        6.9655053442
  H        10.0113718725        6.3149350586        6.2862106767
  H        12.1347750354        9.0565433678       12.0002679018
  H        11.9561049002       10.9533695759        9.2786286962
  C        14.4271084021       10.4594151583        5.3019927021
  H        20.1114767787        9.5576241818        7.7592650898
  H         9.8684151041        5.7906279359       10.1135193303
  H        15.0913114203       10.2283442385        4.4914049574
  H        13.4228108201       10.2484086566        4.9724756921
  H        14.4951288507       11.4999589103        5.4745711792
  H         9.5347276298        9.7894462998       10.6134953106
      57
 i =      847, time =      423.500, E =      -287.9536047166
  C        17.3059016561        9.7108025460        5.8832240364
  C        16.3107575854        9.7048751588        6.8503592528
  C        16.7423537415        9.5762208299        8.2249640569
  C        18.1488237997        9.5482914274        8.5155890992
  C        19.0589677218        9.6118135074        7.5027833023
  C        18.6455901957        9.6532242406        6.1532873071
  C        15.8542550103        9.3855454727        9.3270150394
  C        14.4122084366        9.4200598206        9.1486672537
  C        13.9538008290       10.0829260789        7.8418062533
  C        14.7781528762        9.5971673899        6.5501401197
  C        13.5755943631        9.0154440399       10.1054119732
  C        12.1040702410        8.9787423982        9.9669307800
  C        11.6983052028        9.9757954828        8.8803024203
  C        12.4986203548        9.7581609685        7.6052838375
  C        11.5017573056        7.5706847200        9.6419422997
  C        10.5761371622        7.4656841720        8.5301354361
  C         9.7037026861        8.5687873591        8.1197755108
  C        10.2264703993        9.9313600836        8.5675274750
  N         9.4318594485       10.4190042659        9.7772519049
  C         9.8357625557       11.7936256930       10.1881935722
  O        11.5475433661        9.3909785873       11.2564070476
  O        11.6107088997        6.6485580595       10.4841020698
  C        10.0235759258        6.1247548630        8.3346600240
  O         9.4560947664        5.4338254925        9.2740247813
  O         8.5719768158        8.4068643729        7.6128294329
  O        14.0120118088        8.4995932370       11.2398551496
  O        14.4947045095        8.2026032698        6.3036425722
  O        16.3297233890        9.2851306931       10.5247900074
  O        18.5326466371        9.5269511599        9.8036716053
  N         9.9110989816        5.6560391598        7.0905675341
  C         7.9251113924       10.5310106289        9.5693952711
  H        17.0117419016        9.8345344284        4.8537016700
  H        19.3865716173        9.6553434240        5.3815957491
  H         9.9538868412       10.6466892162        7.8180823145
  H        15.1376057186        7.9204752782        5.6356558261
  H        14.0608562663       11.2159423977        7.8994040782
  H        12.0556815518       10.3687997056        6.7839867362
  H        12.5449435594        8.6499976172        7.3145449594
  H        17.6216276793        9.4937753375       10.4192453721
  H        15.0349481127        8.6827929592       11.2463340356
  H         7.5054279239        9.8429377934        8.8552521141
  H         7.5235256815       10.3381471049       10.5810566304
  H         7.7830984168       11.4984298209        9.1597929004
  H        10.7740760094       11.8401438172       10.7533866932
  H         9.9445144537       12.3991966464        9.3134584763
  H         9.0625242585       12.2061963005       10.8157654572
  H         9.3587609219        4.8042238142        6.9586065211
  H        10.0103877158        6.3205357029        6.2796259374
  H        12.1377764010        9.0553439917       11.9890995693
  H        11.9529224133       10.9594948402        9.2765642033
  C        14.4266508518       10.4551441488        5.3007073267
  H        20.1099625786        9.5582453050        7.7477241674
  H         9.8686510851        5.7889870240       10.1192996996
  H        15.0997507038       10.2283172104        4.4900844331
  H        13.4188380547       10.2366990724        4.9893212074
  H        14.4937991190       11.5242497163        5.4760489663
  H         9.5222779874        9.7746565077       10.6122839573
      57
 i =      848, time =      424.000, E =      -287.9527611870
  C        17.3051144318        9.7090506368        5.8870180806
  C        16.3101725679        9.7047151327        6.8529665682
  C        16.7437393742        9.5766180371        8.2265007982
  C        18.1513109454        9.5488954627        8.5124386997
  C        19.0585241621        9.6091829508        7.5001039134
  C        18.6475796122        9.6558682104        6.1534182105
  C        15.8550434143        9.3869037181        9.3245492168
  C        14.4132112034        9.4207664423        9.1484797234
  C        13.9547200567       10.0823089474        7.8413826251
  C        14.7769616819        9.5992783003        6.5483519731
  C        13.5775788829        9.0130617532       10.1024609455
  C        12.1008950051        8.9802626925        9.9665070931
  C        11.6969756053        9.9765524026        8.8785783285
  C        12.4959750704        9.7623049731        7.6024933520
  C        11.5020364839        7.5744441217        9.6433689727
  C        10.5800048676        7.4605971489        8.5315507908
  C         9.7071998293        8.5731762602        8.1222741756
  C        10.2244075902        9.9310119230        8.5650164544
  N         9.4346562150       10.4196216045        9.7773616833
  C         9.8343563454       11.7949561517       10.1871481390
  O        11.5463017442        9.3907975106       11.2560403938
  O        11.6102848669        6.6521033873       10.4858645157
  C        10.0210868027        6.1254854185        8.3372290342
  O         9.4530926272        5.4365259389        9.2695848566
  O         8.5695342642        8.4031763183        7.6110461260
  O        14.0121552127        8.4977308991       11.2398448908
  O        14.4943879229        8.2018860511        6.3046421854
  O        16.3289344128        9.2865350420       10.5253627459
  O        18.5354085974        9.5250583974        9.8030100686
  N         9.9190565646        5.6536521463        7.0891031726
  C         7.9227677719       10.5302224420        9.5748623618
  H        17.0101747733        9.8362442341        4.8506069360
  H        19.3755442594        9.6647695400        5.3819918472
  H         9.9505589922       10.6606529459        7.8109906169
  H        15.1399046933        7.9163594030        5.6230151888
  H        14.0660333280       11.2075779098        7.8991993446
  H        12.0458500807       10.3692288564        6.7801980581
  H        12.5397408388        8.6648348695        7.2987610084
  H        17.6276087495        9.4921590102       10.4180099697
  H        15.0180058628        8.6865744166       11.2443032442
  H         7.5036308154        9.8481262307        8.8566378932
  H         7.5229476209       10.3347317409       10.5968148802
  H         7.7761935035       11.5004569081        9.1753428235
  H        10.7779071812       11.8515986478       10.7485691573
  H         9.9545784788       12.3999586418        9.3155442694
  H         9.0625525101       12.2037387501       10.8107110056
  H         9.3475532947        4.7959065855        6.9512869417
  H        10.0095530432        6.3239476674        6.2757082575
  H        12.1397964472        9.0542717989       11.9757704492
  H        11.9498521137       10.9662448955        9.2744022105
  C        14.4261763379       10.4507984651        5.2996228248
  H        20.1090132121        9.5590562961        7.7364027922
  H         9.8690288144        5.7865974941       10.1249747078
  H        15.1088148779       10.2277539945        4.4875075036
  H        13.4134873550       10.2245361124        5.0054478767
  H        14.4927782678       11.5494637473        5.4781655496
  H         9.5116378388        9.7609428783       10.6089044375
      57
 i =      849, time =      424.500, E =      -287.9504905703
  C        17.3039629823        9.7074111089        5.8905162925
  C        16.3095194201        9.7044449456        6.8558452911
  C        16.7451034847        9.5770018841        8.2278090673
  C        18.1534897248        9.5495670239        8.5098104817
  C        19.0583728964        9.6065278988        7.4970255381
  C        18.6496753349        9.6584757386        6.1540573063
  C        15.8557240668        9.3883866715        9.3221376967
  C        14.4144831884        9.4217214566        9.1477781219
  C        13.9557085905       10.0817325156        7.8407784622
  C        14.7760536473        9.6015755146        6.5466804635
  C        13.5794851981        9.0104895400       10.0995712763
  C        12.0976566857        8.9817705663        9.9661380203
  C        11.6956636993        9.9773282487        8.8768896929
  C        12.4933717906        9.7661698498        7.5995885632
  C        11.5021569478        7.5781602065        9.6449282953
  C        10.5837626858        7.4556659943        8.5329601913
  C         9.7106816737        8.5771295179        8.1248282198
  C        10.2222365978        9.9307127156        8.5626408724
  N         9.4372229653       10.4201286163        9.7776190756
  C         9.8331811987       11.7962671020       10.1863164077
  O        11.5450156037        9.3905745124       11.2556587264
  O        11.6099348543        6.6556405191       10.4875667870
  C        10.0186280879        6.1264388242        8.3393232514
  O         9.4501461420        5.4391302439        9.2653946485
  O         8.5672554827        8.3996650712        7.6092901189
  O        14.0123663388        8.4958972952       11.2400082391
  O        14.4940608730        8.2011944687        6.3055925572
  O        16.3279638134        9.2878501579       10.5260330739
  O        18.5382036555        9.5231939804        9.8022815143
  N         9.9268227445        5.6513019329        7.0875653281
  C         7.9204935276       10.5292708880        9.5804796043
  H        17.0084959893        9.8376239423        4.8471353606
  H        19.3660701572        9.6742123018        5.3806185075
  H         9.9473486180       10.6751060610        7.8027622255
  H        15.1414819876        7.9122432803        5.6112687354
  H        14.0718427825       11.1970360364        7.8990910060
  H        12.0369500689       10.3686581674        6.7773058343
  H        12.5329964169        8.6825140341        7.2835199712
  H        17.6359968842        9.4899741222       10.4142990212
  H        15.0009261637        8.6901997474       11.2427906546
  H         7.5023431583        9.8511642525        8.8572985464
  H         7.5217609686       10.3327277781       10.6105951492
  H         7.7678694757       11.5053637683        9.1906742492
  H        10.7813527507       11.8618079501       10.7436723576
  H         9.9642309262       12.4018633844        9.3155084927
  H         9.0613351478       12.2019422802       10.8066693107
  H         9.3373904059        4.7892101689        6.9438840127
  H        10.0088821594        6.3249487631        6.2747847176
  H        12.1411512921        9.0531502612       11.9610434162
  H        11.9468579303       10.9731879606        9.2720522849
  C        14.4257147717       10.4465899961        5.2987530934
  H        20.1088344304        9.5600204949        7.7255611434
  H         9.8693147365        5.7833303723       10.1299012965
  H        15.1179462200       10.2267721735        4.4840553644
  H        13.4069980517       10.2121659413        5.0205230899
  H        14.4918870302       11.5731399223        5.4804987548
  H         9.5030807759        9.7488446135       10.6032002979
      57
 i =      850, time =      425.000, E =      -287.9474914210
  C        17.3024503734        9.7058818980        5.8936965655
  C        16.3087946940        9.7040636844        6.8589980918
  C        16.7464614949        9.5773785414        8.2288850467
  C        18.1553672314        9.5503006848        8.5077074206
  C        19.0585268147        9.6038384113        7.4935377647
  C        18.6518114477        9.6610617935        6.1552098579
  C        15.8563191284        9.3899968165        9.3198207109
  C        14.4160214238        9.4229221895        9.1465532875
  C        13.9567526230       10.0811584912        7.8399768198
  C        14.7754415078        9.6040481497        6.5451339955
  C        13.5812923696        9.0077149414       10.0967321160
  C        12.0943628080        8.9832814345        9.9658106111
  C        11.6943613020        9.9781567333        8.8752285549
  C        12.4907962312        9.7698257491        7.5965554779
  C        11.5021151338        7.5818348648        9.6466237026
  C        10.5874183011        7.4509262891        8.5343608136
  C         9.7140984069        8.5806102068        8.1274085011
  C        10.2199381692        9.9305444586        8.5603345373
  N         9.4395494386       10.4205145866        9.7780253732
  C         9.8322695764       11.7975642940       10.1856856152
  O        11.5436562911        9.3903228247       11.2552194695
  O        11.6096572179        6.6591837953       10.4892252885
  C        10.0162114665        6.1276123162        8.3409020628
  O         9.4472269201        5.4416419711        9.2614768743
  O         8.5651792408        8.3963068893        7.6075767755
  O        14.0125745453        8.4940690927       11.2403291572
  O        14.4937663183        8.2005055813        6.3064502209
  O        16.3268058997        9.2890916193       10.5267785642
  O        18.5410618693        9.5213440410        9.8014651465
  N         9.9343926561        5.6489150247        7.0859413081
  C         7.9182623298       10.5281700900        9.5863126558
  H        17.0068335701        9.8386115024        4.8438199780
  H        19.3585482015        9.6837345404        5.3770821567
  H         9.9444687015       10.6893253310        7.7940872500
  H        15.1416272530        7.9084786239        5.6011262708
  H        14.0783272824       11.1848627421        7.8991062402
  H        12.0290188024       10.3672654905        6.7753466644
  H        12.5247282729        8.7024695225        7.2687475071
  H        17.6466398063        9.4872267951       10.4082123907
  H        14.9847765197        8.6937892863       11.2419604681
  H         7.5015313877        9.8520976643        8.8572929334
  H         7.5201615133       10.3320868516       10.6220370785
  H         7.7581577737       11.5129246157        9.2059541207
  H        10.7842510743       11.8707428803       10.7387115151
  H         9.9733793937       12.4048332264        9.3133615692
  H         9.0587277477       12.2009300194       10.8037404047
  H         9.3289007003        4.7850425639        6.9365853237
  H        10.0084086084        6.3235504404        6.2768893161
  H        12.1422894290        9.0517284604       11.9455800027
  H        11.9438572353       10.9800043800        9.2693909364
  C        14.4252780877       10.4426202158        5.2980814372
  H        20.1095665794        9.5611170878        7.7152529790
  H         9.8693223754        5.7790660826       10.1336248316
  H        15.1267015805       10.2254879435        4.4801108690
  H        13.3996480381       10.1996658654        5.0345211909
  H        14.4909648258       11.5936565721        5.4827358491
  H         9.4966945634        9.7385583007       10.5951136439
      57
 i =      851, time =      425.500, E =      -287.9445064246
  C        17.3005929584        9.7044725041        5.8965186112
  C        16.3080012347        9.7035730238        6.8624009092
  C        16.7478193829        9.5777510048        8.2297196881
  C        18.1569397551        9.5510864305        8.5061389496
  C        19.0590004695        9.6011240720        7.4896673451
  C        18.6539200372        9.6636218945        6.1568507549
  C        15.8568447031        9.3917255496        9.3176566277
  C        14.4178079962        9.4243554356        9.1448082646
  C        13.9578304858       10.0805416791        7.8389644985
  C        14.7751424820        9.6066660749        6.5437330210
  C        13.5829715115        9.0047469255       10.0939505987
  C        12.0910442541        8.9847992563        9.9655136382
  C        11.6930693594        9.9790637277        8.8735987318
  C        12.4882557000        9.7733245159        7.5934130871
  C        11.5019066494        7.5854418318        9.6484471169
  C        10.5909521891        7.4464473832        8.5357377953
  C         9.7173787385        8.5835558516        8.1299700809
  C        10.2175124539        9.9305861841        8.5580544222
  N         9.4416073020       10.4207759269        9.7785688860
  C         9.8316494859       11.7988575703       10.1852402563
  O        11.5422013592        9.3900595508       11.2546799776
  O        11.6094519812        6.6627207677       10.4908434567
  C        10.0138676025        6.1289931032        8.3419170533
  O         9.4443292787        5.4440415769        9.2578779318
  O         8.5633561179        8.3931021362        7.6059324049
  O        14.0127023314        8.4922343382       11.2407902251
  O        14.4935374266        8.1998079578        6.3071767561
  O        16.3254615130        9.2902638578       10.5275698148
  O        18.5439955180        9.5195085865        9.8005442257
  N         9.9417146056        5.6464439354        7.0842477091
  C         7.9160610390       10.5269557520        9.5923575336
  H        17.0053079096        9.8391427400        4.8411569649
  H        19.3532299791        9.6933265024        5.3712277172
  H         9.9421243379       10.7025340468        7.7856559209
  H        15.1398149683        7.9053623469        5.5931979878
  H        14.0854924703       11.1718159431        7.8992748304
  H        12.0221151269       10.3652957818        6.7743099107
  H        12.5150257932        8.7238208329        7.2544226086
  H        17.6592584439        9.4839451255       10.3999745529
  H        14.9708303228        8.6974832680       11.2419672885
  H         7.5012193607        9.8510573354        8.8567629717
  H         7.5183051608       10.3327332434       10.6308396784
  H         7.7472054516       11.5226163794        9.2212934722
  H        10.7864671118       11.8783138700       10.7337635226
  H         9.9818410327       12.4086612909        9.3092969670
  H         9.0547245932       12.2007754683       10.8019560812
  H         9.3226249722        4.7840758152        6.9295966524
  H        10.0081978899        6.3199382360        6.2818316168
  H        12.1437092935        9.0497302256       11.9302118258
  H        11.9408001046       10.9863478729        9.2663258479
  C        14.4248712445       10.4389853606        5.2975889424
  H        20.1112862370        9.5623200900        7.7055917132
  H         9.8689076862        5.7737642957       10.1357726331
  H        15.1345723975       10.2240194980        4.4760879994
  H        13.3918654790       10.1872313583        5.0473380419
  H        14.4898909167       11.6096460916        5.4846210183
  H         9.4926107714        9.7302427767       10.5847908771
      57
 i =      852, time =      426.000, E =      -287.9421391607
  C        17.2984070223        9.7031869890        5.8989616732
  C        16.3071411999        9.7029740577        6.8660338580
  C        16.7491875926        9.5781230223        8.2303120852
  C        18.1582147558        9.5519167971        8.5050952861
  C        19.0598099180        9.5983862070        7.4854449898
  C        18.6559561902        9.6661598528        6.1589296197
  C        15.8573171073        9.3935692511        9.3156952374
  C        14.4198245943        9.4260081925        9.1425491932
  C        13.9589232282       10.0798266146        7.8377251698
  C        14.7751694464        9.6094046467        6.5424930272
  C        13.5845059375        9.0015883908       10.0912224850
  C        12.0877210690        8.9863321715        9.9652339258
  C        11.6917839054        9.9800738231        8.8719976689
  C        12.4857524705        9.7767376127        7.5901825249
  C        11.5015272127        7.5889655466        9.6503956641
  C        10.5943559741        7.4422814474        8.5370786277
  C         9.7204664955        8.5859187153        8.1324792412
  C        10.2149567885        9.9309070070        8.5557589957
  N         9.4433764066       10.4209214928        9.7792283791
  C         9.8313317260       11.8001725407       10.1849569692
  O        11.5406248966        9.3898011077       11.2539984869
  O        11.6093176551        6.6662497335       10.4924297662
  C        10.0116200012        6.1305687562        8.3423329355
  O         9.4414401533        5.4463144025        9.2546237198
  O         8.5618257637        8.3900401639        7.6043763863
  O        14.0126760101        8.4903760174       11.2413750999
  O        14.4933933588        8.1990945823        6.3077500677
  O        16.3239273466        9.2913734427       10.5283819136
  O        18.5470311134        9.5176839989        9.7994975590
  N         9.9487724973        5.6438422299        7.0825136789
  C         7.9138673919       10.5256705909        9.5986026639
  H        17.0040058027        9.8391687437        4.8395405709
  H        19.3501021048        9.7029972152        5.3631555687
  H         9.9404673482       10.7140932321        7.7780337317
  H        15.1357311678        7.9030843352        5.5878499163
  H        14.0933686519       11.1587154516        7.8996272741
  H        12.0162308629       10.3630488897        6.7741133262
  H        12.5039703270        8.7455916037        7.2404191035
  H        17.6735241119        9.4801522690       10.3898978562
  H        14.9602547541        8.7014579154       11.2429334518
  H         7.5014685681        9.8482699415        8.8559275008
  H         7.5162940862       10.3345477223       10.6369040090
  H         7.7351762723       11.5337432910        9.2368804103
  H        10.7879325907       11.8844745818       10.7289157653
  H         9.9894450361       12.4130582607        9.3036519472
  H         9.0494479449       12.2014829137       10.8012377557
  H         9.3189050529        4.7866869114        6.9230607962
  H        10.0083362662        6.3144717592        6.2892041392
  H        12.1459110933        9.0468757953       11.9157002932
  H        11.9376426399       10.9919383858        9.2627784244
  C        14.4244886154       10.4357390236        5.2972506791
  H        20.1140002963        9.5636085948        7.6966388312
  H         9.8679717989        5.7674247829       10.1361127798
  H        15.1411122085       10.2224651274        4.4723591646
  H        13.3841186449       10.1750361173        5.0589334794
  H        14.4885702401       11.6201885773        5.4859713746
  H         9.4909198012        9.7238929281       10.5725125865
      57
 i =      853, time =      426.500, E =      -287.9407518562
  C        17.2959011276        9.7020225254        5.9010271275
  C        16.3062138067        9.7022651029        6.8698904494
  C        16.7505834214        9.5784997841        8.2306687484
  C        18.1592106212        9.5527888301        8.5045510470
  C        19.0609774964        9.5956125014        7.4808935198
  C        18.6579008596        9.6686929449        6.1613794254
  C        15.8577527045        9.3955341299        9.3139740635
  C        14.4220590823        9.4278729369        9.1397759280
  C        13.9600171559       10.0789496015        7.8362350978
  C        14.7755337847        9.6122511404        6.5414235399
  C        13.5858930921        8.9982281708       10.0885281376
  C        12.0843959262        8.9878953430        9.9649560205
  C        11.6904935295        9.9812119198        8.8704132753
  C        12.4832797118        9.7801581712        7.5868788661
  C        11.5009703319        7.5924071552        9.6524768632
  C        10.5976374489        7.4384580630        8.5383754677
  C         9.7233254469        8.5876655254        8.1349182043
  C        10.2122597381        9.9315665958        8.5534050379
  N         9.4448455054       10.4209720694        9.7799761590
  C         9.8313119981       11.8015499098       10.1848086472
  O        11.5388985157        9.3895600019       11.2531375225
  O        11.6092519971        6.6697871302       10.4940004229
  C        10.0094815329        6.1323318650        8.3421231820
  O         9.4385335054        5.4484555372        9.2517154312
  O         8.5606168558        8.3870923973        7.6029191704
  O        14.0124351649        8.4884703073       11.2420710155
  O        14.4933397640        8.1983618349        6.3081646481
  O        16.3221915200        9.2924304638       10.5291955296
  O        18.5502164790        9.5158596515        9.7982956036
  N         9.9555969149        5.6410577487        7.0807762409
  C         7.9116479024       10.5243560193        9.6050468849
  H        17.0029744422        9.8386541736        4.8392495555
  H        19.3489157124        9.7127876263        5.3531805789
  H         9.9395931255       10.7235337526        7.7716331005
  H        15.1292451320        7.9017274019        5.5852062868
  H        14.1020290045       11.1463639516        7.9001949524
  H        12.0112921257       10.3608658386        6.7746161022
  H        12.4915949410        8.7668035037        7.2264907307
  H        17.6890800037        9.4758508086       10.3783550342
  H        14.9539469195        8.7058994026       11.2449513483
  H         7.5023707077        9.8440138752        8.8550582251
  H         7.5141714949       10.3373838753       10.6403200336
  H         7.7222060881       11.5455542552        9.2529805229
  H        10.7886440358       11.8892216594       10.7242556781
  H         9.9960472178       12.4176992417        9.2968357680
  H         9.0431170648       12.2030011683       10.8014138740
  H         9.3178953157        4.7930061293        6.9170468385
  H        10.0089304339        6.3076501584        6.2984321658
  H        12.1493276014        9.0429131652       11.9026215268
  H        11.9343429999       10.9965826097        9.2586784652
  C        14.4241154475       10.4328956659        5.2970404066
  H        20.1176611355        9.5649693973        7.6883941674
  H         9.8664542427        5.7600623459       10.1345440054
  H        15.1459630123       10.2208921752        4.4692238646
  H        13.3768577997       10.1631990251        5.0693313424
  H        14.4869237973       11.6247247515        5.4866651134
  H         9.4916894806        9.7193421361       10.5586449224
      57
 i =      854, time =      427.000, E =      -287.9404691764
  C        17.2931211481        9.7009916409        5.9026988704
  C        16.3052323634        9.7014544413        6.8739066418
  C        16.7520047508        9.5788808735        8.2307962677
  C        18.1599367299        9.5536879158        8.5044785410
  C        19.0625113695        9.5928287487        7.4761105684
  C        18.6597205405        9.6712049243        6.1640763823
  C        15.8581593691        9.3976002701        9.3125500811
  C        14.4244653621        9.4299138295        9.1365310637
  C        13.9610839532       10.0778601869        7.8344900392
  C        14.7762400779        9.6151522190        6.5405489067
  C        13.5871179978        8.9947028193       10.0858837281
  C        12.0811162286        8.9894818183        9.9646675262
  C        11.6892032671        9.9824818180        8.8688533572
  C        12.4808679979        9.7836315226        7.5835700267
  C        11.5002369840        7.5957201401        9.6546701491
  C        10.6007582038        7.4350573277        8.5396006126
  C         9.7258847735        8.5887423098        8.1372391802
  C        10.2094505398        9.9326031951        8.5509914159
  N         9.4459832508       10.4209588501        9.7807652717
  C         9.8315737723       11.8030160391       10.1847702909
  O        11.5370281560        9.3893466001       11.2520844823
  O        11.6092538440        6.6733016406       10.4955502509
  C        10.0074942958        6.1342478313        8.3412715785
  O         9.4356241096        5.4504309637        9.2491841929
  O         8.5597718783        8.3842671813        7.6015903065
  O        14.0119466308        8.4865244323       11.2428564860
  O        14.4933704186        8.1976230699        6.3084234519
  O        16.3202654284        9.2934284954       10.5299828653
  O        18.5535628653        9.5140462712        9.7969211380
  N         9.9621353534        5.6380841803        7.0791109721
  C         7.9094015971       10.5230718586        9.6115843250
  H        17.0022390634        9.8375859995        4.8404480169
  H        19.3492660377        9.7225851869        5.3419646113
  H         9.9395610555       10.7303783368        7.7668336785
  H        15.1205170188        7.9012951760        5.5852042818
  H        14.1114245330       11.1357118966        7.9009972616
  H        12.0072619016       10.3591609184        6.7756221149
  H        12.4781031124        8.7861516051        7.2125529476
  H        17.7052344823        9.4710964686       10.3659972087
  H        14.9525041789        8.7108807281       11.2480438295
  H         7.5040184375        9.8386671055        8.8544730439
  H         7.5119609776       10.3410217695       10.6412876932
  H         7.7086294697       11.5571038982        9.2696094353
  H        10.7886448007       11.8924994384       10.7199561251
  H        10.0014114602       12.4221726464        9.2894037534
  H         9.0361390586       12.2052103060       10.8022406241
  H         9.3195880181        4.8028232856        6.9116629459
  H        10.0100950045        6.3002185176        6.3086329978
  H        12.1541849994        9.0377323877       11.8915351552
  H        11.9309240557       11.0000933951        9.2540420392
  C        14.4237370677       10.4304905602        5.2969378257
  H        20.1221096354        9.5663710367        7.6809551736
  H         9.8643593029        5.7518355556       10.1311186365
  H        15.1487730636       10.2193626330        4.4669531559
  H        13.3706150303       10.1519964058        5.0784113933
  H        14.4849134913       11.6228949632        5.4866169102
  H         9.4949637028        9.7163571727       10.5438828427
      57
 i =      855, time =      427.500, E =      -287.9411685200
  C        17.2901155873        9.7001015465        5.9039830121
  C        16.3042106741        9.7005510835        6.8780185597
  C        16.7534509188        9.5792660661        8.2307112363
  C        18.1604135834        9.5546008586        8.5048323281
  C        19.0644161440        9.5900558518        7.4711997321
  C        18.6613948999        9.6736858992        6.1668813320
  C        15.8585435911        9.3997505958        9.3114657421
  C        14.4269959453        9.4320928936        9.1328647152
  C        13.9620993565       10.0765191648        7.8324873262
  C        14.7772853781        9.6180575874        6.5398877153
  C        13.5881775759        8.9910469628       10.0832989808
  C        12.0779213228        8.9910862398        9.9643552117
  C        11.6879145451        9.9838809907        8.8673205071
  C        12.4785452365        9.7871988655        7.5803206973
  C        11.4993301314        7.5988666339        9.6569573517
  C        10.6036877217        7.4321417910        8.5407283191
  C         9.7280896856        8.5891147542        8.1394049149
  C        10.2065585545        9.9340358271        8.5485233578
  N         9.4467670725       10.4209242310        9.7815425069
  C         9.8320851913       11.8045984231       10.1848166144
  O        11.5350337957        9.3891627266       11.2508453509
  O        11.6093210999        6.6767699889       10.4970774302
  C        10.0056932258        6.1362796392        8.3397812348
  O         9.4327210313        5.4522156229        9.2470374139
  O         8.5593215462        8.3815720604        7.6004132157
  O        14.0112119257        8.4845477750       11.2437108215
  O        14.4934652581        8.1968970265        6.3085474169
  O        16.3181605927        9.2943622286       10.5307215351
  O        18.5570920841        9.5122514767        9.7953537634
  N         9.9683646635        5.6349240575        7.0775994424
  C         7.9071284118       10.5218710159        9.6181080538
  H        17.0017800727        9.8359766940        4.8431464144
  H        19.3506186441        9.7322775416        5.3303047790
  H         9.9403664526       10.7343445498        7.7638488284
  H        15.1099324143        7.9016739123        5.5875010170
  H        14.1214943536       11.1275409346        7.9020411311
  H        12.0040557792       10.3583610915        6.7768940012
  H        12.4636910532        8.8024932958        7.1985033776
  H        17.7211915874        9.4659341415       10.3535806057
  H        14.9559290582        8.7163868861       11.2521691608
  H         7.5064891001        9.8326317824        8.8544894362
  H         7.5096357714       10.3452021945       10.6402055083
  H         7.6947758125       11.5675171174        9.2867505744
  H        10.7880440387       11.8943006901       10.7161905537
  H        10.0053477205       12.4260911172        9.2819124725
  H         9.0289862549       12.2079494823       10.8034218095
  H         9.3237368686        4.8156238522        6.9069472603
  H        10.0119460103        6.2930288019        6.3187985963
  H        12.1604667472        9.0313619914       11.8826872583
  H        11.9274246149       11.0023916930        9.2489197670
  C        14.4233353936       10.4285301354        5.2969251864
  H        20.1271325204        9.5677835260        7.6743758574
  H         9.8617449631        5.7429431010       10.1260519989
  H        15.1493234502       10.2179056265        4.4657119890
  H        13.3658358301       10.1416543517        5.0860915936
  H        14.4825205458       11.6147050908        5.4857981055
  H         9.5007309473        9.7145524187       10.5290249516
      57
 i =      856, time =      428.000, E =      -287.9425252601
  C        17.2868905491        9.6993435515        5.9049204154
  C        16.3031483062        9.6995512048        6.8822213747
  C        16.7549422277        9.5796605992        8.2304363523
  C        18.1606754394        9.5555286152        8.5055618234
  C        19.0667219011        9.5872719508        7.4661976854
  C        18.6629330257        9.6761656207        6.1696905192
  C        15.8589152388        9.4020016052        9.3107357572
  C        14.4296397325        9.4344023952        9.1287779779
  C        13.9630582477       10.0748858791        7.8301963818
  C        14.7786775072        9.6209609376        6.5394456755
  C        13.5890925218        8.9872410746       10.0807431731
  C        12.0747992468        8.9927268840        9.9640011467
  C        11.6866076658        9.9854211093        8.8657916491
  C        12.4763044546        9.7909366682        7.5771415302
  C        11.4982403033        7.6018595470        9.6593548764
  C        10.6064413194        7.4297209700        8.5417497257
  C         9.7299283738        8.5887661862        8.1414170587
  C        10.2035717496        9.9358874307        8.5459779220
  N         9.4471899903       10.4209177457        9.7822629461
  C         9.8328126648       11.8063442781       10.1849251901
  O        11.5329217227        9.3889988413       11.2494257972
  O        11.6094525781        6.6802237668       10.4986041073
  C        10.0040823883        6.1384179289        8.3376470670
  O         9.4297872117        5.4538164461        9.2452331640
  O         8.5592830728        8.3789776798        7.5993904787
  O        14.0102539233        8.4825264471       11.2446271950
  O        14.4935934016        8.1961975837        6.3085750365
  O        16.3158582081        9.2952395945       10.5314057768
  O        18.5608846203        9.5104580148        9.7935480121
  N         9.9743731065        5.6315490001        7.0763023448
  C         7.9048000778       10.5207802487        9.6246053275
  H        17.0015308753        9.8338357098        4.8472550279
  H        19.3524232043        9.7418889524        5.3188691508
  H         9.9419635868       10.7353723844        7.7627018567
  H        15.0979201488        7.9026508691        5.5915399815
  H        14.1322972348       11.1222742454        7.9033320543
  H        12.0015229570       10.3588751494        6.7781988847
  H        12.4483371772        8.8151921998        7.1840787286
  H        17.7363041278        9.4603181019       10.3417549303
  H        14.9637397355        8.7223848762       11.2572850546
  H         7.5098720764        9.8262106582        8.8554004579
  H         7.5070887811       10.3497004912       10.6376082521
  H         7.6807605752       11.5761901619        9.3045816469
  H        10.7869899636       11.8946726292       10.7130778452
  H        10.0077628492       12.4291735430        9.2747668227
  H         9.0220485544       12.2110817799       10.8046656147
  H         9.3299341518        4.8308069305        6.9028058528
  H        10.0146257706        6.2868536315        6.3280440210
  H        12.1679966595        9.0238800104       11.8759043282
  H        11.9238497015       11.0035283374        9.2433210530
  C        14.4228853463       10.4269710241        5.2969893879
  H        20.1325597864        9.5691976108        7.6685894208
  H         9.8586829225        5.7334859502       10.1196269831
  H        15.1475202527       10.2164973731        4.4655447199
  H        13.3627961842       10.1322053883        5.0924164511
  H        14.4797073702       11.6003395449        5.4842162880
  H         9.5090355508        9.7134192056       10.5147109289
      57
 i =      857, time =      428.500, E =      -287.9441173543
  C        17.2835096148        9.6987221906        5.9055444880
  C        16.3020644339        9.6984684283        6.8864332829
  C        16.7564713118        9.5800623811        8.2300036401
  C        18.1607545536        9.5564559252        8.5066005605
  C        19.0694181382        9.5845046225        7.4612343027
  C        18.6643142649        9.6786305865        6.1723510638
  C        15.8592749659        9.4043316832        9.3103808259
  C        14.4323385021        9.4367925149        9.1243453552
  C        13.9639425611       10.0729696726        7.8276271262
  C        14.7803991472        9.6238038588        6.5392363398
  C        13.5898715429        8.9833331651       10.0782311766
  C        12.0717925862        8.9943920561        9.9635934715
  C        11.6852848290        9.9870813202        8.8642692571
  C        12.4741786779        9.7948298181        7.5740902455
  C        11.4969762050        7.6046590533        9.6618371457
  C        10.6089836297        7.4278457262        8.5426364047
  C         9.7313604735        8.5876885698        8.1432448975
  C        10.2005325455        9.9381351538        8.5433861586
  N         9.4472359125       10.4209928194        9.7828690412
  C         9.8337067288       11.8082645149       10.1850752464
  O        11.5307488914        9.3888413873       11.2478697917
  O        11.6096456296        6.6836341915       10.5001255504
  C        10.0026937634        6.1406137115        8.3349076543
  O         9.4268354937        5.4552137902        9.2437506250
  O         8.5596735278        8.3765032534        7.5985421847
  O        14.0091344972        8.4804889545       11.2455842882
  O        14.4937114903        8.1955569279        6.3085573526
  O        16.3133801803        9.2960511556       10.5320229995
  O        18.5649571979        9.5086820660        9.7914893223
  N         9.9801545987        5.6280124566        7.0752999530
  C         7.9024369972       10.5198377919        9.6309460851
  H        17.0013946416        9.8312240124        4.8524945191
  H        19.3541299399        9.7512645528        5.3085042285
  H         9.9442382044       10.7335061246        7.7633169258
  H        15.0852833737        7.9039092548        5.5964888334
  H        14.1436606577       11.1201668809        7.9048328676
  H        11.9995662251       10.3610885029        6.7792910219
  H        12.4322892643        8.8237038040        7.1693688783
  H        17.7496087400        9.4542842637       10.3314140022
  H        14.9749624563        8.7286563944       11.2632067627
  H         7.5141721070        9.8197867659        8.8574489232
  H         7.5042173568       10.3541945804       10.6341800379
  H         7.6669357234       11.5824906132        9.3229015741
  H        10.7856780381       11.8936605491       10.7107963345
  H        10.0085441087       12.4311388946        9.2684370132
  H         9.0158309964       12.2144194657       10.8056743480
  H         9.3374593784        4.8472619979        6.8991629838
  H        10.0182312858        6.2825142452        6.3353984636
  H        12.1762601237        9.0156117757       11.8709259594
  H        11.9202854410       11.0036108542        9.2373845101
  C        14.4223697510       10.4257821767        5.2971221725
  H        20.1381176100        9.5705775536        7.6636272631
  H         9.8553477641        5.7237579816       10.1123549647
  H        15.1433879022       10.2151100401        4.4664101701
  H        13.3617360298       10.1238221683        5.0973078792
  H        14.4764983463       11.5804783965        5.4819482810
  H         9.5197795728        9.7124383685       10.5018443783
      57
 i =      858, time =      429.000, E =      -287.9456218955
  C        17.2800094719        9.6982333208        5.9059090492
  C        16.3009696814        9.6973082910        6.8906079602
  C        16.7580420977        9.5804724462        8.2294488727
  C        18.1606899909        9.5573759463        8.5078836165
  C        19.0725087509        9.5817565705        7.4563958343
  C        18.6655287145        9.6810898254        6.1747442894
  C        15.8596245225        9.4067400480        9.3104026516
  C        14.4350571842        9.4392321898        9.1196098040
  C        13.9647487326       10.0707923475        7.8247732232
  C        14.7824406902        9.6265542871        6.5392658999
  C        13.5905363305        8.9793385052       10.0757550373
  C        12.0689139156        8.9960834574        9.9631179173
  C        11.6839356961        9.9888483017        8.8627408173
  C        12.4721773186        9.7988660334        7.5711800986
  C        11.4955379079        7.6072554354        9.6643988058
  C        10.6113047576        7.4265366321        8.5433685432
  C         9.7323707895        8.5858830938        8.1448818697
  C        10.1974585824        9.9407541047        8.5407662308
  N         9.4468961190       10.4211999715        9.7833167588
  C         9.8347225694       11.8103761444       10.1852501599
  O        11.5285628589        9.3886709315       11.2462183178
  O        11.6098988518        6.6870043118       10.5016511213
  C        10.0015421342        6.1428344724        8.3315965742
  O         9.4238501500        5.4564068626        9.2425390737
  O         8.5605034596        8.3741442685        7.5978764738
  O        14.0079203244        8.4784504352       11.2465700427
  O        14.4937701130        8.1950047969        6.3085564290
  O        16.3107304360        9.2967945819       10.5325731907
  O        18.5693536906        9.5069209996        9.7891537194
  N         9.9857707087        5.6243681614        7.0746440160
  C         7.9000469464       10.5190614502        9.6370631097
  H        17.0012398980        9.8282014330        4.8585019787
  H        19.3552795398        9.7603351899        5.2998603771
  H         9.9470425113       10.7289623392        7.7654624657
  H        15.0728410701        7.9050705225        5.6013809290
  H        14.1554515294       11.1210978303        7.9064916495
  H        11.9980836384       10.3653288526        6.7799750334
  H        12.4156731080        8.8280277296        7.1544663015
  H        17.7603545245        9.4478104978       10.3232771725
  H        14.9884687202        8.7349883249       11.2697366241
  H         7.5193798828        9.8136376419        8.8608215640
  H         7.5008711173       10.3583927559       10.6306583677
  H         7.6535048704       11.5860394587        9.3416069462
  H        10.7843101981       11.8913338492       10.7094810756
  H        10.0076500369       12.4318146951        9.2632404436
  H         9.0107291148       12.2178180791       10.8062023383
  H         9.3454379618        4.8637911281        6.8958437148
  H        10.0228664247        6.2805731862        6.3402102271
  H        12.1846654575        9.0069026753       11.8672786938
  H        11.9168016500       11.0028417577        9.2312305909
  C        14.4217690624       10.4248948496        5.2973202816
  H        20.1435897577        9.5718991839        7.6594574938
  H         9.8519371065        5.7139899722       10.1047970259
  H        15.1370508667       10.2136753173        4.4681649620
  H        13.3627420809       10.1165478440        5.1007540661
  H        14.4729107031       11.5560332463        5.4791136662
  H         9.5329110577        9.7111222154       10.4911132976
      57
 i =      859, time =      429.500, E =      -287.9468419311
  C        17.2764616989        9.6978759328        5.9060735196
  C        16.2998859419        9.6960883797        6.8946578666
  C        16.7596407699        9.5808874910        8.2288182913
  C        18.1605246030        9.5582729834        8.5093315312
  C        19.0759598862        9.5790574258        7.4518122383
  C        18.6665507361        9.6835280366        6.1767443523
  C        15.8599603184        9.4092030902        9.3107901090
  C        14.4377348367        9.4416655550        9.1146641735
  C        13.9654716015       10.0684217000        7.8216610511
  C        14.7847681326        9.6291545285        6.5395362987
  C        13.5911052464        8.9753122865       10.0733309309
  C        12.0662017607        8.9977848527        9.9625658659
  C        11.6825626750        9.9906864416        8.8612080199
  C        12.4703231663        9.8029659306        7.5684337865
  C        11.4939404450        7.6096174575        9.6670080224
  C        10.6133735793        7.4258174842        8.5439208556
  C         9.7329435855        8.5833812357        8.1463108236
  C        10.1943989156        9.9436753770        8.5381718688
  N         9.4461697750       10.4215776318        9.7835714517
  C         9.8358075761       11.8126648535       10.1854353251
  O        11.5264354479        9.3884687602       11.2445317309
  O        11.6102084376        6.6903050304       10.5031755865
  C        10.0006492336        6.1450253022        8.3277923394
  O         9.4208437721        5.4573875187        9.2415496303
  O         8.5617688200        8.3719178138        7.5974048920
  O        14.0066917995        8.4764464993       11.2475637039
  O        14.4937180800        8.1945770018        6.3086382128
  O        16.3079416848        9.2974599516       10.5330571437
  O        18.5740595335        9.5051885710        9.7865525273
  N         9.9912379515        5.6207364314        7.0743663149
  C         7.8976681229       10.5184649118        9.6428412613
  H        17.0009126463        9.8248714221        4.8647617478
  H        19.3555070566        9.7689495007        5.2935293766
  H         9.9501569396       10.7221645695        7.7687404581
  H        15.0615606116        7.9057204325        5.6051413760
  H        14.1673656750       11.1246335191        7.9082141504
  H        11.9970224099       10.3717903500        6.7801145737
  H        12.3987971169        8.8285425035        7.1397427810
  H        17.7679043513        9.4409404064       10.3179640913
  H        15.0029585379        8.7410973005       11.2765682803
  H         7.5253871131        9.8080374659        8.8655940819
  H         7.4969285347       10.3619679313       10.6278237812
  H         7.6407672721       11.5866151373        9.3603585161
  H        10.7830952791       11.8878022137       10.7092517042
  H        10.0051013789       12.4311120625        9.2594404325
  H         9.0071104752       12.2211274921       10.8060594012
  H         9.3527725943        4.8789133397        6.8926549069
  H        10.0285640941        6.2812967457        6.3421358627
  H        12.1924896119        8.9982168815       11.8644673748
  H        11.9135134844       11.0015016239        9.2250648229
  C        14.4210722547       10.4242216973        5.2975818242
  H        20.1487361852        9.5731248628        7.6560809992
  H         9.8487188656        5.7045150367       10.0976490927
  H        15.1288055542       10.2121147929        4.4705554109
  H        13.3657580612       10.1104480029        5.1027215225
  H        14.4690157243       11.5285515979        5.4759230381
  H         9.5482152019        9.7091302345       10.4831287787
      57
 i =      860, time =      430.000, E =      -287.9477022113
  C        17.2728495578        9.6976385779        5.9061072983
  C        16.2988085019        9.6947968065        6.8985970702
  C        16.7612906212        9.5813142432        8.2281463212
  C        18.1602994590        9.5591537405        8.5109009688
  C        19.0798138511        9.5763699390        7.4474916333
  C        18.6673767490        9.6859895666        6.1782971296
  C        15.8602857317        9.4117587314        9.3115289496
  C        14.4403783098        9.4440969129        9.1094815891
  C        13.9661297641       10.0658860042        7.8182453215
  C        14.7874004126        9.6316137662        6.5400512951
  C        13.5916125696        8.9712105108       10.0709147523
  C        12.0636249325        8.9995207728        9.9619163257
  C        11.6811341910        9.9926021144        8.8596343888
  C        12.4685847861        9.8071321080        7.5657869438
  C        11.4921604571        7.6117773578        9.6696956198
  C        10.6152126471        7.4256831407        8.5442844620
  C         9.7330872560        8.5801664798        8.1475555178
  C        10.1913276784        9.9468842214        8.5356024117
  N         9.4450448534       10.4221569375        9.7836240967
  C         9.8369413204       11.8151615441       10.1856249816
  O        11.5243827041        9.3882132452       11.2428264634
  O        11.6105781263        6.6935893449       10.5047318422
  C        10.0000091008        6.1471861680        8.3234917554
  O         9.4177554220        5.4581768470        9.2407031572
  O         8.5634895092        8.3697837466        7.5971237582
  O        14.0054927338        8.4744623168       11.2485696972
  O        14.4935098526        8.1942949330        6.3088646916
  O        16.3049807426        9.2980540585       10.5334935705
  O        18.5791529649        9.5034542387        9.7836504332
  N         9.9967106518        5.6171707568        7.0744589202
  C         7.8952848395       10.5180342405        9.6483280621
  H        17.0002377707        9.8212644567        4.8708545720
  H        19.3545754408        9.7771822967        5.2897695891
  H         9.9533984443       10.7135287992        7.7726903112
  H        15.0520285374        7.9055012761        5.6068837609
  H        14.1793484877       11.1301884975        7.9099263619
  H        11.9963497018       10.3807088530        6.7796641086
  H        12.3815749311        8.8259899433        7.1253130035
  H        17.7721629696        9.4335649057       10.3156831859
  H        15.0175792067        8.7468729456       11.2835367892
  H         7.5321839963        9.8030474937        8.8718715855
  H         7.4921945738       10.3647036943       10.6263176951
  H         7.6286610361       11.5842148652        9.3792333907
  H        10.7821838196       11.8831049514       10.7101800629
  H        10.0009136792       12.4290216733        9.2570898589
  H         9.0051512247       12.2243156043       10.8051266633
  H         9.3585238827        4.8915593029        6.8893011734
  H        10.0354632714        6.2845925419        6.3412922328
  H        12.1992389716        8.9897890398       11.8619481710
  H        11.9104606751       10.9998899573        9.2189564845
  C        14.4202548115       10.4236280268        5.2979131610
  H        20.1534904814        9.5742477448        7.6534086188
  H         9.8458951384        5.6954199920       10.0914280643
  H        15.1188473327       10.2102927317        4.4733046698
  H        13.3706635721       10.1053841576        5.1032423821
  H        14.4648080590       11.4993247816        5.4725769166
  H         9.5658031993        9.7062882349       10.4780435158
      57
 i =      861, time =      430.500, E =      -287.9481566858
  C        17.2692346215        9.6975172025        5.9060772329
  C        16.2977571546        9.6934495574        6.9023504040
  C        16.7629765757        9.5817499777        8.2274841135
  C        18.1600606196        9.5600047605        8.5125182759
  C        19.0840266058        9.5737178673        7.4435350546
  C        18.6679767164        9.6884626414        6.1793270662
  C        15.8605955661        9.4143901556        9.3125856091
  C        14.4429358125        9.4464760961        9.1041478329
  C        13.9667298547       10.0632779818        7.8145550823
  C        14.7903006980        9.6338848754        6.5408043494
  C        13.5920801925        8.9670800868       10.0685164575
  C        12.0612115663        9.0012760170        9.9611615929
  C        11.6796499991        9.9945589103        8.8580182410
  C        12.4669641235        9.8112659488        7.5632214339
  C        11.4902108163        7.6137184261        9.6724316863
  C        10.6167999086        7.4261355480        8.5444409195
  C         9.7328055847        8.5762896687        8.1486120184
  C        10.1882884167        9.9502844273        8.5331251501
  N         9.4435325473       10.4229413609        9.7834809733
  C         9.8380869746       11.8178349899       10.1858141291
  O        11.5224617751        9.3878912309       11.2411512256
  O        11.6110047720        6.6968360898       10.5063186541
  C         9.9996315737        6.1492693579        8.3187870232
  O         9.4145942709        5.4587784105        9.2399429428
  O         8.5656509380        8.3677502521        7.5970370779
  O        14.0043846958        8.4725267418       11.2495702978
  O        14.4931158674        8.1941816298        6.3092796620
  O        16.3018799531        9.2985690698       10.5338951404
  O        18.5845804799        9.5017251493        9.7804890484
  N        10.0022112367        5.6138133595        7.0748881826
  C         7.8929375124       10.5177561705        9.6534653154
  H        16.9990456733        9.8174885811        4.8762046708
  H        19.3523645492        9.7849296317        5.2888023742
  H         9.9564790183       10.7037649767        7.7766459889
  H        15.0448577489        7.9041501137        5.6058976962
  H        14.1910475369       11.1369558822        7.9114990670
  H        11.9961094523       10.3920551540        6.7786695610
  H        12.3643230971        8.8213228176        7.1116886070
  H        17.7732669685        9.4257589546       10.3164498679
  H        15.0313047690        8.7521009410       11.2903147324
  H         7.5395796173        9.7987783619        8.8795653144
  H         7.4866136198       10.3663355804       10.6267059319
  H         7.6173632951       11.5790157227        9.3978431803
  H        10.7817071272       11.8773715354       10.7122950318
  H         9.9952106999       12.4256413733        9.2562131257
  H         9.0050027938       12.2273151059       10.8033659651
  H         9.3617242258        4.9005403080        6.8855785508
  H        10.0435400773        6.2900058404        6.3381199902
  H        12.2043314895        8.9820026236       11.8593161771
  H        11.9077584809       10.9983639000        9.2131207884
  C        14.4193122874       10.4229636875        5.2983154070
  H        20.1577250908        9.5752340325        7.6514261247
  H         9.8437260538        5.6869777684       10.0867410422
  H        15.1076395862       10.2080958150        4.4760172248
  H        13.3771406679       10.1013062236        5.1023169749
  H        14.4603873994       11.4706821616        5.4694152744
  H         9.5853779945        9.7027220989       10.4759062697
      57
 i =      862, time =      431.000, E =      -287.9482895573
  C        17.2656638092        9.6975062036        5.9060463785
  C        16.2967479866        9.6920590363        6.9058599223
  C        16.7646865294        9.5821932973        8.2268813718
  C        18.1598537064        9.5608156619        8.5141186069
  C        19.0885555416        9.5711163016        7.4400139977
  C        18.6683220880        9.6909417422        6.1797930910
  C        15.8608853716        9.4170889460        9.3139181689
  C        14.4453667114        9.4487621532        9.0987330360
  C        13.9672836141       10.0606854961        7.8106137785
  C        14.7934361630        9.6359328395        6.5417848492
  C        13.5925310856        8.9629547974       10.0661373635
  C        12.0589787944        9.0030395300        9.9602933028
  C        11.6781064885        9.9965274342        8.8563540501
  C        12.4654491535        9.8152843384        7.5606992802
  C        11.4880997980        7.6154368488        9.6751923255
  C        10.6181229866        7.4271636624        8.5443776287
  C         9.7321133460        8.5718055227        8.1494856719
  C        10.1853141567        9.9537770139        8.5308059476
  N         9.4416510618       10.4239159859        9.7831695912
  C         9.8392213072       11.8206507190       10.1860038374
  O        11.5207128086        9.3874943687       11.2395409873
  O        11.6114861259        6.7000347490       10.5079399752
  C         9.9995182573        6.1512377098        8.3137669133
  O         9.4113644976        5.4592042976        9.2392151922
  O         8.5682354216        8.3658161972        7.5971438715
  O        14.0034133819        8.4706597719       11.2505511338
  O        14.4925287185        8.1942459987        6.3099005772
  O        16.2986653781        9.2990002370       10.5342799644
  O        18.5902793555        9.5000014243        9.7771182992
  N        10.0077578769        5.6107783756        7.0755906301
  C         7.8906585772       10.5176021892        9.6582437015
  H        16.9971817150        9.8136364176        4.8803012244
  H        19.3488819802        9.7921360820        5.2906334992
  H         9.9590996466       10.6936657276        7.7798545574
  H        15.0402782972        7.9015824210        5.6019074299
  H        14.2021413892       11.1440938908        7.9128014539
  H        11.9963914084       10.4056948763        6.7772716052
  H        12.3473204700        8.8155912250        7.0993411156
  H        17.7717590223        9.4176124160       10.3199555277
  H        15.0433442462        8.7566274562       11.2966085197
  H         7.5473599222        9.7952415591        8.8885129623
  H         7.4801967027       10.3666603785       10.6293310336
  H         7.6069554237       11.5713912307        9.4158309781
  H        10.7817296994       11.8707315221       10.7155656551
  H         9.9881596310       12.4211580417        9.2567035314
  H         9.0066859035       12.2301119050       10.8008217595
  H         9.3617718118        4.9051603813        6.8813503338
  H        10.0527502102        6.2968198934        6.3333360238
  H        12.2073432980        8.9751388235       11.8562701324
  H        11.9055049222       10.9972712385        9.2077463473
  C        14.4182442544       10.4220546399        5.2987902341
  H        20.1613922066        9.5760559950        7.6501076225
  H         9.8424075288        5.6793812790       10.0840141327
  H        15.0956789096       10.2054047082        4.4782677257
  H        13.3847575676       10.0980955762        5.0999691426
  H        14.4558527818       11.4451667595        5.4668151487
  H         9.6066104558        9.6988023526       10.4764596629
      57
 i =      863, time =      431.500, E =      -287.9483275411
  C        17.2621487020        9.6976004436        5.9060673027
  C        16.2957880767        9.6906256117        6.9091030374
  C        16.7664214391        9.5826467945        8.2263816427
  C        18.1597218060        9.5615831748        8.5156562673
  C        19.0933887995        9.5685579997        7.4369537348
  C        18.6683855305        9.6934408197        6.1796861828
  C        15.8611532419        9.4198706217        9.3154895181
  C        14.4476539363        9.4509356546        9.0932594700
  C        13.9678084041       10.0581696973        7.8064138481
  C        14.7967988286        9.6377436804        6.5429866095
  C        13.5929903932        8.9588322658       10.0637570948
  C        12.0569228983        9.0048141631        9.9592962592
  C        11.6764883414        9.9984991958        8.8546236303
  C        12.4640089124        9.8191493902        7.5581551790
  C        11.4858172398        7.6169481378        9.6779754650
  C        10.6191837070        7.4287568702        8.5440841828
  C         9.7310265887        8.5667389524        8.1501940501
  C        10.1824102519        9.9572875317        8.5286936921
  N         9.4394109986       10.4250594373        9.7827304326
  C         9.8403422089       11.8235893396       10.1862025965
  O        11.5191497461        9.3870167486       11.2380075826
  O        11.6120240416        6.7032011858       10.5096138600
  C         9.9996673126        6.1530745549        8.3084832519
  O         9.4080472397        5.4594755853        9.2384713479
  O         8.5712413355        8.3639618789        7.5974410013
  O        14.0026050875        8.4688627788       11.2515062511
  O        14.4917601291        8.1944833582        6.3107198664
  O        16.2953372892        9.2993475748       10.5346719358
  O        18.5962195695        9.4982669799        9.7735700203
  N        10.0133853488        5.6081183117        7.0764874791
  C         7.8884583847       10.5175299787        9.6627263943
  H        16.9945057776        9.8097549459        4.8827706673
  H        19.3442266541        9.7988310678        5.2950965925
  H         9.9609805608       10.6839786402        7.7815476308
  H        15.0381011133        7.8978938189        5.5950871718
  H        14.2124150222       11.1508609291        7.9137147061
  H        11.9973279370       10.4215043175        6.7756774029
  H        12.3307045732        8.8097749806        7.0885962165
  H        17.7684306925        9.4091791658       10.3256937936
  H        15.0531868503        8.7603719082       11.3022076559
  H         7.5553440422        9.7923403104        8.8985500650
  H         7.4729939404       10.3655341899       10.6343076852
  H         7.5973738863       11.5618218227        9.4329844037
  H        10.7822458599       11.8632643016       10.7199297328
  H         9.9799087251       12.4157998185        9.2583482983
  H         9.0101221272       12.2327577532       10.7975952664
  H         9.3585495122        4.9053370520        6.8765682367
  H        10.0630975119        6.3042398682        6.3277442872
  H        12.2080213586        8.9693345043       11.8526105482
  H        11.9037654625       10.9969122605        9.2029562481
  C        14.4170487923       10.4207174864        5.2993439892
  H        20.1645385839        9.5766954518        7.6494185384
  H         9.8420381450        5.6726972421       10.0834274935
  H        15.0833833155       10.2020874684        4.4796449396
  H        13.3930447814       10.0955656507        5.0962153348
  H        14.4512643396       11.4251317242        5.4651350361
  H         9.6292811789        9.6950578855       10.4792361916
      57
 i =      864, time =      432.000, E =      -287.9485780781
  C        17.2587480690        9.6977950184        5.9061772531
  C        16.2948988143        9.6891706056        6.9120134729
  C        16.7681552262        9.5831066125        8.2260338283
  C        18.1597088665        9.5622924593        8.5170681972
  C        19.0984362882        9.5660742923        7.4344109254
  C        18.6681359466        9.6959343676        6.1790241378
  C        15.8613938156        9.4227100585        9.3172363158
  C        14.4497482263        9.4529463588        9.0878287802
  C        13.9683129499       10.0558204981        7.8020113749
  C        14.8003300822        9.6392787029        6.5443831000
  C        13.5934740005        8.9547709756       10.0613895486
  C        12.0550704128        9.0065751783        9.9581700820
  C        11.6748061008       10.0004427748        8.8528366973
  C        12.4626309227        9.8227802018        7.5555611400
  C        11.4833859564        7.6182484812        9.6807355870
  C        10.6199695183        7.4308756183        8.5435576403
  C         9.7295822556        8.5611950060        8.1507463577
  C        10.1796219890        9.9606917407        8.5268664410
  N         9.4368626110       10.4263255884        9.7822191809
  C         9.8414421731       11.8265801785       10.1864214337
  O        11.5177993670        9.3864652454       11.2365765897
  O        11.6126126008        6.7063037695       10.5113337714
  C        10.0000719852        6.1547402576        8.3030691035
  O         9.4046799053        5.4596126502        9.2376888932
  O         8.5746182463        8.3621941446        7.5979188967
  O        14.0019894140        8.4671616904       11.2524152273
  O        14.4908532037        8.1948734872        6.3116914069
  O        16.2919463689        9.2996067028       10.5350901258
  O        18.6022759686        9.4965315934        9.7699334561
  N        10.0190118110        5.6058827359        7.0774744360
  C         7.8863769114       10.5174875649        9.6669372636
  H        16.9909583405        9.8059308231        4.8833484817
  H        19.3386780652        9.8049661658        5.3017894905
  H         9.9618318969       10.6755543041        7.7809634108
  H        15.0378531266        7.8934114026        5.5861358487
  H        14.2215207295       11.1565088709        7.9141122439
  H        11.9990657014       10.4390474776        6.7741725993
  H        12.3148534370        8.8048391911        7.0798737979
  H        17.7642315294        9.4006625968       10.3329523926
  H        15.0603180022        8.7632212414       11.3068553820
  H         7.5632080170        9.7899536303        8.9092997773
  H         7.4652551329       10.3628834554       10.6414347005
  H         7.5886477521       11.5510682516        9.4488342608
  H        10.7831761484       11.8551629471       10.7252082684
  H         9.9707577125       12.4099382953        9.2608162160
  H         9.0150821198       12.2353038897       10.7939066048
  H         9.3524918629        4.9015427590        6.8713963217
  H        10.0744131604        6.3113457693        6.3222289844
  H        12.2062407074        8.9647273361       11.8483231005
  H        11.9026144650       10.9975263923        9.1989172428
  C        14.4157506303       10.4188178996        5.2999780396
  H        20.1672207968        9.5771267932        7.6493416402
  H         9.8426192430        5.6670311098       10.0849218990
  H        15.0713401590       10.1980831262        4.4797456185
  H        13.4013349283       10.0935411204        5.0911331404
  H        14.4467361096       11.4128753341        5.4646968906
  H         9.6527780761        9.6921788425       10.4836089110
      57
 i =      865, time =      432.500, E =      -287.9492857818
  C        17.2554855876        9.6980867001        5.9063942390
  C        16.2940932389        9.6877034834        6.9145599415
  C        16.7698750416        9.5835728643        8.2258777572
  C        18.1598546384        9.5629354084        8.5183105627
  C        19.1036392011        9.5636757495        7.4323982940
  C        18.6675437018        9.6984144751        6.1778537489
  C        15.8616048950        9.4256044273        9.3191054863
  C        14.4516226883        9.4547650006        9.0824955960
  C        13.9688083578       10.0536941991        7.7974315391
  C        14.8039963445        9.6405184863        6.5459534354
  C        13.5939983528        8.9507950530       10.0590282275
  C        12.0534291865        9.0083110172        9.9569076640
  C        11.6730603717       10.0023512820        8.8509924830
  C        12.4612901984        9.8261456395        7.5528730043
  C        11.4808108089        7.6193508989        9.6834481949
  C        10.6204807918        7.4334828932        8.5427984641
  C         9.7278167914        8.5552464830        8.1511610374
  C        10.1769647688        9.9639065349        8.5253718501
  N         9.4340460775       10.4276753954        9.7816910761
  C         9.8425331893       11.8295698044       10.1866771726
  O        11.5166635413        9.3858493509       11.2352513447
  O        11.6132497514        6.7093351398       10.5131055224
  C        10.0007222938        6.1562164442        8.2976166978
  O         9.4012812718        5.4596415251        9.2368552334
  O         8.5783314837        8.3605034261        7.5985661845
  O        14.0015803104        8.4655651294       11.2532654459
  O        14.4898587404        8.1953883240        6.3127566183
  O        16.2885174960        9.2997777909       10.5355562117
  O        18.6083717511        9.4947917248        9.7662698507
  N        10.0245746574        5.6040561506        7.0784504648
  C         7.8844318573       10.5174138892        9.6709604919
  H        16.9865179594        9.8021979638        4.8819902286
  H        19.3325907720        9.8105754157        5.3101658265
  H         9.9614364730       10.6690118911        7.7775107635
  H        15.0388245035        7.8885591768        5.5760035577
  H        14.2292362613       11.1604857182        7.9138916496
  H        12.0017603982       10.4579441559        6.7730555546
  H        12.2999830577        8.8015436780        7.0734011463
  H        17.7600697935        9.3922107981       10.3410221620
  H        15.0644469434        8.7651177294       11.3103957683
  H         7.5706800188        9.7878767054        8.9204121408
  H         7.4572565048       10.3586947718       10.6503206809
  H         7.5806747125       11.5399239588        9.4630727232
  H        10.7843844533       11.8465695464       10.7312029609
  H         9.9609687869       12.4039530276        9.2637063373
  H         9.0212611689       12.2378575208       10.7900159660
  H         9.3444467972        4.8947202987        6.8660851458
  H        10.0865931172        6.3173590168        6.3175293417
  H        12.2020427404        8.9613088071       11.8434993458
  H        11.9020834004       10.9992477483        9.1957125815
  C        14.4143755581       10.4162830659        5.3007032626
  H        20.1695730894        9.5773342644        7.6498547820
  H         9.8440343391        5.6623696420       10.0881710355
  H        15.0599841357       10.1933470748        4.4782605841
  H        13.4089908957       10.0918097384        5.0847902910
  H        14.4423176628       11.4096365885        5.4656542747
  H         9.6766204258        9.6908278925       10.4889265447
      57
 i =      866, time =      433.000, E =      -287.9503485041
  C        17.2523285417        9.6984788958        5.9067202256
  C        16.2933721951        9.6862101233        6.9167564345
  C        16.7715946901        9.5840534415        8.2259465242
  C        18.1601993150        9.5635138138        8.5193637016
  C        19.1090159430        9.5613362015        7.4308849961
  C        18.6665675641        9.7009094000        6.1762246245
  C        15.8617887377        9.4285964952        9.3210752504
  C        14.4532810598        9.4563922686        9.0772284902
  C        13.9693107057       10.0518014955        7.7926280310
  C        14.8078214137        9.6414641549        6.5476999171
  C        13.5945850080        8.9468660975       10.0566283677
  C        12.0519819012        9.0100361103        9.9554819842
  C        11.6712270525       10.0042572292        8.8490644805
  C        12.4599426697        9.8292828273        7.5500110743
  C        11.4780553352        7.6202878268        9.6861296814
  C        10.6207271321        7.4365788397        8.5417982722
  C         9.7257426788        8.5488755817        8.1514643358
  C        10.1744053320        9.9669188137        8.5242159791
  N         9.4309601459       10.4290954727        9.7811905066
  C         9.8436526565       11.8325477534       10.1869932871
  O        11.5157170147        9.3851744808       11.2340060138
  O        11.6139434785        6.7123336373       10.5149625056
  C        10.0016169507        6.1575120785        8.2921315385
  O         9.3978219132        5.4595892811        9.2359578203
  O         8.5824002713        8.3588535421        7.5993793793
  O        14.0013797432        8.4640551507       11.2540571483
  O        14.4888158750        8.1960044160        6.3138669358
  O        16.2850214756        9.2998644563       10.5360978321
  O        18.6145324069        9.4930169178        9.7625811854
  N        10.0300839909        5.6025667839        7.0793342024
  C         7.8826075425       10.5172417221        9.6749566755
  H        16.9811462753        9.7985117283        4.8788181323
  H        19.3263155942        9.8158023954        5.3196739282
  H         9.9596424025       10.6646394531        7.7707733460
  H        15.0402551582        7.8837315129        5.5655951808
  H        14.2354939609       11.1624424721        7.9129607654
  H        12.0056047632       10.4780815672        6.7726087672
  H        12.2860501678        8.8004306873        7.0692160020
  H        17.7566841385        9.3838412910       10.3493569445
  H        15.0654397017        8.7660429612       11.3127761013
  H         7.5776025356        9.7858341689        8.9316854335
  H         7.4492039110       10.3529361471       10.6605659005
  H         7.5731930896       11.5290543727        9.4756330467
  H        10.7857136871       11.8374938167       10.7377756409
  H         9.9506606758       12.3981555733        9.2666148780
  H         9.0283813440       12.2405932483       10.7861722910
  H         9.3353768487        4.8859349721        6.8608764922
  H        10.0997255841        6.3217240172        6.3141613241
  H        12.1955303895        8.9589316891       11.8382786211
  H        11.9021700786       11.0021310315        9.1933341608
  C        14.4129363840       10.4130910567        5.3015488118
  H        20.1718023225        9.5773075883        7.6509502884
  H         9.8461014586        5.6585871396       10.0927076632
  H        15.0494918714       10.1878070008        4.4749616452
  H        13.4155031509       10.0901387239        5.0771640703
  H        14.4379586556       11.4154728429        5.4679793287
  H         9.7006751672        9.6915881292       10.4946597916
      57
 i =      867, time =      433.500, E =      -287.9513769158
  C        17.2493258981        9.6989672262        5.9071313124
  C        16.2927575445        9.6847157995        6.9185598211
  C        16.7732815889        9.5845439464        8.2262688678
  C        18.1607738579        9.5640130445        8.5201812960
  C        19.1144380631        9.5590941805        7.4298756549
  C        18.6651874869        9.7033776016        6.1742434515
  C        15.8619435722        9.4316492825        9.3230748990
  C        14.4546813703        9.4577843478        9.0721364980
  C        13.9698194282       10.0501942623        7.7876822673
  C        14.8117270889        9.6420890267        6.5495780308
  C        13.5952373601        8.9430520875       10.0542084807
  C        12.0507527981        9.0117170084        9.9539029445
  C        11.6693334696       10.0061513078        8.8470806124
  C        12.4585841170        9.8321561089        7.5469796347
  C        11.4751547201        7.6210660909        9.6887226743
  C        10.6207102145        7.4400808539        8.5405750800
  C         9.7234291880        8.5422349850        8.1516754767
  C        10.1719723086        9.9696567062        8.5234155878
  N         9.4276852699       10.4305427108        9.7807703296
  C         9.8448137504       11.8354215866       10.1873856159
  O        11.5149533194        9.3844692825       11.2328411454
  O        11.6146836113        6.7152549828       10.5168888150
  C        10.0027332773        6.1586024832        8.2867659536
  O         9.3943693629        5.4594835386        9.2350166173
  O         8.5867324435        8.3572532843        7.6003318061
  O        14.0013924077        8.4626540460       11.2547679428
  O        14.4877886079        8.1966832080        6.3149466521
  O        16.2815220619        9.2998678855       10.5367265721
  O        18.6206258889        9.4912241017        9.7589658730
  N        10.0353983320        5.6013714604        7.0800299255
  C         7.8809359765       10.5169064135        9.6789833099
  H        16.9749901128        9.7949111946        4.8741942885
  H        19.3204446027        9.8206653152        5.3294082948
  H         9.9564200873       10.6625819122        7.7607813491
  H        15.0413917583        7.8794392143        5.5560629283
  H        14.2400782173       11.1620988889        7.9112606058
  H        12.0106804891       10.4988102674        6.7731137143
  H        12.2733684693        8.8019260886        7.0674039465
  H        17.7547768320        9.3757940813       10.3572572157
  H        15.0631813186        8.7659502979       11.3139168204
  H         7.5836333537        9.7835883270        8.9426114883
  H         7.4415487981       10.3457557291       10.6714248084
  H         7.5661292069       11.5194069342        9.4861224804
  H        10.7869508607       11.8281888354       10.7445938096
  H         9.9402269163       12.3930191665        9.2690446796
  H         9.0359330445       12.2436322705       10.7827636583
  H         9.3265434295        4.8765077156        6.8561740947
  H        10.1135620461        6.3239050147        6.3125703963
  H        12.1870804318        8.9574392968       11.8330538258
  H        11.9028497411       11.0060563653        9.1918046261
  C        14.4114895739       10.4093892138        5.3025260640
  H        20.1740754861        9.5770369163        7.6526005452
  H         9.8485280558        5.6556460573       10.0978281145
  H        15.0402312695       10.1815861577        4.4698244981
  H        13.4202342884       10.0883669784        5.0684416192
  H        14.4337036998       11.4292277880        5.4713962766
  H         9.7241603139        9.6949401754       10.5002078996
      57
 i =      868, time =      434.000, E =      -287.9520095578
  C        17.2464613302        9.6995561717        5.9075950070
  C        16.2922577970        9.6832160243        6.9199760810
  C        16.7749372478        9.5850499108        8.2268689831
  C        18.1616133716        9.5644297456        8.5207409562
  C        19.1198801077        9.5569434320        7.4293365446
  C        18.6633660117        9.7058241458        6.1719970329
  C        15.8620726260        9.4347837525        9.3250773565
  C        14.4558151396        9.4589306726        9.0672233948
  C        13.9703402760       10.0488749612        7.7825823976
  C        14.8157091834        9.6423857883        6.5515758658
  C        13.5959669501        8.9393443117       10.0517390415
  C        12.0497384458        9.0133528428        9.9521532132
  C        11.6673740340       10.0080700557        8.8450343463
  C        12.4571890209        9.8348040853        7.5437375725
  C        11.4720901491        7.6217121914        9.6912213876
  C        10.6204382712        7.4439624149        8.5391307754
  C         9.7209093135        8.5353557372        8.1518208098
  C        10.1696361528        9.9721328013        8.5229386851
  N         9.4242414293       10.4320113353        9.7804662614
  C         9.8460534596       11.8381592162       10.1878733196
  O        11.5143398087        9.3837545153       11.2317256262
  O        11.6154732814        6.7181132500       10.5189041862
  C        10.0040647448        6.1594919621        8.2815615636
  O         9.3909293378        5.4593489602        9.2340386550
  O         8.5913100127        8.3556795152        7.6014093078
  O        14.0016140308        8.4613530467       11.2553902512
  O        14.4868129060        8.1974016857        6.3159509371
  O        16.2780135374        9.2997917196       10.5374614084
  O        18.6266518067        9.4893955599        9.7554455101
  N        10.0404909307        5.6003932383        7.0804744643
  C         7.8794100881       10.5163444670        9.6831713512
  H        16.9681329625        9.7913528784        4.8685538477
  H        19.3154836435        9.8252978869        5.3385946108
  H         9.9517986075       10.6626049972        7.7477587745
  H        15.0416268563        7.8760367988        5.5482129529
  H        14.2429345292       11.1593573114        7.9087317494
  H        12.0171130707       10.5198872843        6.7748037602
  H        12.2619475570        8.8062602403        7.0678796820
  H        17.7548401325        9.3681365694       10.3642735412
  H        15.0576590372        8.7648206185       11.3138349932
  H         7.5885876592        9.7808723075        8.9529272287
  H         7.4345851661       10.3372229926       10.6823350843
  H         7.5592683401       11.5116203423        9.4944405999
  H        10.7879101534       11.8187331733       10.7514448986
  H         9.9298515345       12.3888764978        9.2705874973
  H         9.0435275637       12.2471540226       10.7801149230
  H         9.3189534863        4.8674817897        6.8522540601
  H        10.1281225971        6.3236168127        6.3129523347
  H        12.1770530569        8.9565495911       11.8282183494
  H        11.9040739248       11.0108592189        9.1910608482
  C        14.4100637402       10.4053257148        5.3036596433
  H        20.1766061682        9.5765139432        7.6547991393
  H         9.8510356113        5.6534283970       10.1028739890
  H        15.0322507562       10.1747564763        4.4629135823
  H        13.4227977256       10.0863487140        5.0586895426
  H        14.4295032177       11.4490033421        5.4755285855
  H         9.7467845163        9.7012461441       10.5051872499
      57
 i =      869, time =      434.500, E =      -287.9521320748
  C        17.2437519579        9.7002439771        5.9080628338
  C        16.2918888303        9.6817241892        6.9209987277
  C        16.7765435592        9.5855712266        8.2277583163
  C        18.1627406119        9.5647551404        8.5210151550
  C        19.1252493857        9.5549055188        7.4292359100
  C        18.6610921067        9.7082225573        6.1696026158
  C        15.8621787650        9.4379816398        9.3270373790
  C        14.4566602198        9.4598072214        9.0625515244
  C        13.9708689085       10.0478509978        7.7773795107
  C        14.8197137588        9.6423429885        6.5536557758
  C        13.5967733467        8.9357802361       10.0492200197
  C        12.0489490579        9.0149213908        9.9502376053
  C        11.6653697457       10.0100331329        8.8429468678
  C        12.4557550980        9.8372438018        7.5402947905
  C        11.4688801260        7.6222445914        9.6935888806
  C        10.6199238451        7.4481458455        8.5374877987
  C         9.7182509798        8.5283553265        8.1519258241
  C        10.1673895951        9.9743500379        8.5227372078
  N         9.4206887575       10.4334877767        9.7803100492
  C         9.8473914773       11.8407006918       10.1884640261
  O        11.5138460824        9.3830641629       11.2306362661
  O        11.6163057747        6.7208859670       10.5210036492
  C        10.0055883770        6.1601764464        8.2766199336
  O         9.3875441032        5.4592089448        9.2330432846
  O         8.5960540960        8.3541288476        7.6025810031
  O        14.0020326828        8.4601580476       11.2559077344
  O        14.4859267514        8.1981335310        6.3168353316
  O        16.2745317778        9.2996409483       10.5383086503
  O        18.6325434826        9.4875351799        9.7520783026
  N        10.0452833124        5.5995699571        7.0806169679
  C         7.8780374236       10.5155085221        9.6875877725
  H        16.9607693980        9.7878333943        4.8624801778
  H        19.3119847794        9.8297787151        5.3463644328
  H         9.9459411264       10.6642357587        7.7323671538
  H        15.0405053302        7.8738346750        5.5427492174
  H        14.2440074196       11.1542894881        7.9053621652
  H        12.0249139219       10.5408363305        6.7778416501
  H        12.2519065120        8.8134430543        7.0704713615
  H        17.7572436238        9.3610214583       10.3699574478
  H        15.0490078435        8.7626584487       11.3125937097
  H         7.5922512992        9.7774917440        8.9622928866
  H         7.4286714278       10.3275329619       10.6926374716
  H         7.5525147942       11.5062548691        9.5004375248
  H        10.7884151082       11.8093222852       10.7580382247
  H         9.9198295458       12.3860561909        9.2708967214
  H         9.0507034199       12.2512839928       10.7785693245
  H         9.3135457372        4.8598212959        6.8493866166
  H        10.1432662571        6.3207385276        6.3153173768
  H        12.1660135670        8.9559283845       11.8243038829
  H        11.9057594819       11.0162390897        9.1910193922
  C        14.4086995829       10.4011215345        5.3049496773
  H        20.1795602921        9.5757373853        7.6575102977
  H         9.8533198455        5.6518525891       10.1071522925
  H        15.0255874125       10.1675235206        4.4545262160
  H        13.4229471610       10.0840275685        5.0481305827
  H        14.4253642030       11.4722756197        5.4798872213
  H         9.7680029654        9.7106568302       10.5092662771
      57
 i =      870, time =      435.000, E =      -287.9519707077
  C        17.2412274395        9.7010230577        5.9084783117
  C        16.2916670739        9.6802620578        6.9216283625
  C        16.7780748253        9.5861048402        8.2289308801
  C        18.1641627743        9.5649802008        8.5209824952
  C        19.1304240027        9.5530131848        7.4295309173
  C        18.6583874247        9.7105326989        6.1671880946
  C        15.8622657459        9.4412028685        9.3289061892
  C        14.4571958060        9.4603911969        9.0582043936
  C        13.9713938341       10.0471184687        7.7721586947
  C        14.8236612874        9.6419562820        6.5557647901
  C        13.5976464941        8.9324164342       10.0466671572
  C        12.0483959692        9.0163914085        9.9481772575
  C        11.6633567474       10.0120513558        8.8408548041
  C        12.4542964917        9.8394921947        7.5366984536
  C        11.4655660431        7.6226804914        9.6957768236
  C        10.6191888173        7.4525186464        8.5356854340
  C         9.7155443496        8.5213973797        8.1520166586
  C        10.1652330026        9.9763169255        8.5227436906
  N         9.4171079700       10.4349590870        9.7803231473
  C         9.8488306343       11.8429847452       10.1891516249
  O        11.5134398170        9.3824386135       11.2295525524
  O        11.6171681205        6.7235352945       10.5231663632
  C        10.0072676339        6.1606540796        8.2720611470
  O         9.3842709450        5.4590842687        9.2320533023
  O         8.6008500853        8.3526072061        7.6038036080
  O        14.0026234522        8.4590782531       11.2563019900
  O        14.4851606177        8.1988541027        6.3175670773
  O        16.2711313573        9.2994233986       10.5392628806
  O        18.6382133627        9.4856576136        9.7489337493
  N        10.0496864987        5.5988472010        7.0804316449
  C         7.8768250378       10.5143758092        9.6922486204
  H        16.9531620057        9.7843722214        4.8566233699
  H        19.3104054214        9.8341499514        5.3519443221
  H         9.9391263658       10.6668057693        7.7156038003
  H        15.0377794050        7.8730307944        5.5401286288
  H        14.2433082069       11.1471818872        7.9011960706
  H        12.0339781584       10.5610916234        6.7822835440
  H        12.2433595141        8.8232085993        7.0748658987
  H        17.7621910163        9.3546225543       10.3739390938
  H        15.0375827341        8.7595211624       11.3103308086
  H         7.5944584852        9.7733552456        8.9704073737
  H         7.4241397457       10.3169758152       10.7017015343
  H         7.5458727869       11.5036081259        9.5040382324
  H        10.7883361520       11.8002055328       10.7640690873
  H         9.9104864808       12.3847935520        9.2697781673
  H         9.0570264141       12.2560800473       10.7784101596
  H         9.3110435328        4.8542835576        6.8477678877
  H        10.1587703806        6.3153790287        6.3194436758
  H        12.1546562831        8.9552024865       11.8218827742
  H        11.9077897487       11.0218022383        9.1915624219
  C        14.4074345187       10.3970139814        5.3063692973
  H        20.1830400834        9.5747162184        7.6606644563
  H         9.8550983339        5.6508503671       10.1100479219
  H        15.0201961182       10.1601825602        4.4451696158
  H        13.4206930778       10.0814400945        5.0371133907
  H        14.4213303427       11.4963369714        5.4839666457
  H         9.7872050314        9.7230665937       10.5122221428
      57
 i =      871, time =      435.500, E =      -287.9518394074
  C        17.2388690616        9.7018977665        5.9087933600
  C        16.2916026927        9.6788242404        6.9218898937
  C        16.7795357343        9.5866574007        8.2303895024
  C        18.1659028227        9.5651019872        8.5206290032
  C        19.1353823051        9.5512634708        7.4301754768
  C        18.6552493322        9.7127587240        6.1648219644
  C        15.8623400202        9.4444628055        9.3306786081
  C        14.4574179492        9.4606775517        9.0541786988
  C        13.9719092309       10.0466430799        7.7669127779
  C        14.8275430200        9.6412214254        6.5578862451
  C        13.5985873889        8.9292457152       10.0440513319
  C        12.0480763088        9.0177591719        9.9459615041
  C        11.6613370021       10.0141712017        8.8387587443
  C        12.4528093853        9.8416198652        7.5329475815
  C        11.4621332799        7.6230455777        9.6977807877
  C        10.6182480631        7.4570398921        8.5337356618
  C         9.7128346735        8.5145208962        8.1521223797
  C        10.1631251715        9.9780875756        8.5228807169
  N         9.4135122187       10.4364476007        9.7805154532
  C         9.8503863222       11.8450096717       10.1899310826
  O        11.5130814930        9.3819057293       11.2284349070
  O        11.6180618003        6.7260732060       10.5254083986
  C        10.0090940326        6.1609365315        8.2679094223
  O         9.3811054231        5.4589896206        9.2310686321
  O         8.6056653576        8.3510929957        7.6050516530
  O        14.0033602758        8.4580990345       11.2565631688
  O        14.4845175842        8.1995586973        6.3181448650
  O        16.2678024451        9.2991446741       10.5403288225
  O        18.6436905074        9.4837435907        9.7460141735
  N        10.0537095291        5.5981629681        7.0799166550
  C         7.8757486061       10.5129257200        9.6972238130
  H        16.9454417515        9.7809330173        4.8514904559
  H        19.3109760726        9.8385054772        5.3549129785
  H         9.9315566822       10.6696216777        7.6982824565
  H        15.0333627490        7.8736725710        5.5404588357
  H        14.2409099524       11.1383700661        7.8962398388
  H        12.0442926574       10.5805112938        6.7881685533
  H        12.2361946897        8.8352337306        7.0807106538
  H        17.7698345685        9.3489723518       10.3760390660
  H        15.0237251208        8.7554598743       11.3072032627
  H         7.5951653886        9.7684040533        8.9772334749
  H         7.4211592684       10.3056752384       10.7091917153
  H         7.5393049407       11.5035921973        9.5053476713
  H        10.7876086415       11.7914575388       10.7693847020
  H         9.9019412486       12.3851670474        9.2672102037
  H         9.0622953076       12.2616225794       10.7798106067
  H         9.3118479904        4.8512497383        6.8474635955
  H        10.1747101624        6.3077561066        6.3249771760
  H        12.1434567492        8.9539930041       11.8214260861
  H        11.9100704568       11.0272350396        9.1925606938
  C        14.4062684614       10.3931318768        5.3078972701
  H        20.1871438078        9.5734460635        7.6642285375
  H         9.8561788299        5.6503459322       10.1111538660
  H        15.0158405963       10.1529201959        4.4352949658
  H        13.4162658054       10.0786506335        5.0258466842
  H        14.4173859177       11.5191954236        5.4874044424
  H         9.8042146312        9.7383997264       10.5140199260
      57
 i =      872, time =      436.000, E =      -287.9518315848
  C        17.2366714894        9.7028681759        5.9089614776
  C        16.2917072826        9.6774121361        6.9218102245
  C        16.7809253278        9.5872333262        8.2321248013
  C        18.1679728885        9.5651165778        8.5199430449
  C        19.1400827951        9.5496634652        7.4311226909
  C        18.6517078817        9.7148960116        6.1625613434
  C        15.8624079131        9.4477592528        9.3323486526
  C        14.4573214541        9.4606601525        9.0504893676
  C        13.9724030167       10.0463826777        7.7616607617
  C        14.8313300587        9.6401362225        6.5599925754
  C        13.5995896410        8.9262773334       10.0413565097
  C        12.0479900936        9.0190133951        9.9435920942
  C        11.6593232804       10.0164274468        8.8366699805
  C        12.4513048761        9.8436960202        7.5290717517
  C        11.4585850617        7.6233619901        9.6995874388
  C        10.6171217462        7.4616443772        8.5316621818
  C         9.7101824167        8.5077988313        8.1522712716
  C        10.1610363493        9.9797051888        8.5230724686
  N         9.4099273254       10.4379764206        9.7808882903
  C         9.8520527857       11.8467780756       10.1907850696
  O        11.5127397600        9.3814932694       11.2272536345
  O        11.6189835755        6.7284990190       10.5277340539
  C        10.0110502261        6.1610345437        8.2642028888
  O         9.3780615613        5.4589364797        9.2300877116
  O         8.6104426176        8.3495720433        7.6062915769
  O        14.0042036771        8.4572081754       11.2566784412
  O        14.4839934079        8.2002461782        6.3185791730
  O        16.2645496051        9.2988117043       10.5415019991
  O        18.6489840716        9.4817827133        9.7433311048
  N        10.0573510334        5.5974664189        7.0790916261
  C         7.8747833192       10.5111588854        9.7025344626
  H        16.9377657869        9.7775062022        4.8475437621
  H        19.3137221437        9.8428772031        5.3550933855
  H         9.9234697734       10.6720041535        7.6813012877
  H        15.0273576464        7.8757015847        5.5436124472
  H        14.2369286399       11.1283573798        7.8905419565
  H        12.0557549350       10.5989127168        6.7954437802
  H        12.2302932619        8.8489640189        7.0875499289
  H        17.7802288346        9.3441206761       10.3761400598
  H        15.0080041544        8.7505838863       11.3034128547
  H         7.5943741078        9.7627007210        8.9827947383
  H         7.4198602063       10.2938048922       10.7148513543
  H         7.5328880049       11.5058571582        9.5045189733
  H        10.7862321029       11.7831881775       10.7738441974
  H         9.8943338415       12.3871549310        9.2633491216
  H         9.0664057445       12.2679058351       10.7828441874
  H         9.3161569093        4.8509007199        6.8484712096
  H        10.1911225624        6.2982584106        6.3313854278
  H        12.1328545240        8.9519775742       11.8233187636
  H        11.9124968478       11.0322094316        9.1938824121
  C        14.4051946798       10.3895853418        5.3094908445
  H        20.1918859387        9.5719271219        7.6681400641
  H         9.8564177688        5.6502908505       10.1101980294
  H        15.0122712424       10.1459626643        4.4254475964
  H        13.4100897509       10.0757901819        5.0146364156
  H        14.4135474796       11.5391477001        5.4899005391
  H         9.8188255938        9.7563959692       10.5147186065
      57
 i =      873, time =      436.500, E =      -287.9517440653
  C        17.2346319200        9.7039328685        5.9089427634
  C        16.2919919562        9.6760276198        6.9214220525
  C        16.7822440726        9.5878369420        8.2341194226
  C        18.1703786488        9.5650205467        8.5189163110
  C        19.1444878811        9.5482215034        7.4323256638
  C        18.6478172833        9.7169419702        6.1604389518
  C        15.8624754649        9.4510859511        9.3339175246
  C        14.4569039513        9.4603357663        9.0471494855
  C        13.9728594919       10.0462837296        7.7564258836
  C        14.8349906013        9.6387004025        6.5620546247
  C        13.6006431213        8.9235216322       10.0385696292
  C        12.0481364386        9.0201419955        9.9410752706
  C        11.6573301649       10.0188490716        8.8346009963
  C        12.4498027683        9.8457976188        7.5251157054
  C        11.4549290571        7.6236498720        9.7011852462
  C        10.6158332767        7.4662608902        8.5294934918
  C         9.7076509017        8.5013075594        8.1524908536
  C        10.1589405983        9.9812065070        8.5232502792
  N         9.4063759206       10.4395748095        9.7814338590
  C         9.8538074535       11.8483076423       10.1916882104
  O        11.5123938918        9.3812226280       11.2259888831
  O        11.6199289533        6.7308116055       10.5301444152
  C        10.0131170277        6.1609604673        8.2609720438
  O         9.3751541162        5.4589325915        9.2291026405
  O         8.6151210614        8.3480310519        7.6074876249
  O        14.0051006449        8.4563903224       11.2566342424
  O        14.4835730361        8.2009221089        6.3188959906
  O        16.2613770293        9.2984318857       10.5427727812
  O        18.6541060834        9.4797668730        9.7408911190
  N        10.0606184283        5.5967158952        7.0779968834
  C         7.8738998157       10.5090905350        9.7081718770
  H        16.9302772113        9.7740953359        4.8451443331
  H        19.3184286134        9.8472480707        5.3526065615
  H         9.9150935855       10.6733547607        7.6655052562
  H        15.0200473141        7.8789440229        5.5492026644
  H        14.2315252768       11.1177818987        7.8841783618
  H        12.0682087190       10.6161656905        6.8039777254
  H        12.2254854053        8.8636527743        7.0948436501
  H        17.7933412520        9.3401012682       10.3742154314
  H        14.9912116355        8.7450636288       11.2991916023
  H         7.5921461145        9.7564104897        8.9872094431
  H         7.4203050131       10.2815405018       10.7185557432
  H         7.5267722008       11.5098188378        9.5017702127
  H        10.7842741158       11.7754994079       10.7773509395
  H         9.8877857513       12.3906329430        9.2585152854
  H         9.0693918451       12.2748487847       10.7874677227
  H         9.3239424759        4.8531871819        6.8507082961
  H        10.2080758680        6.2874103987        6.3379929482
  H        12.1231347240        8.9489397161       11.8277693823
  H        11.9149669044       11.0364316321        9.1954021509
  C        14.4041962718       10.3864501205        5.3110961604
  H        20.1972052792        9.5701606634        7.6723177536
  H         9.8557363267        5.6506584415       10.1070735811
  H        15.0092282351       10.1395294124        4.4161835972
  H        13.4027287588       10.0730251141        5.0038270059
  H        14.4098432090       11.5548894730        5.4912369753
  H         9.8308984678        9.7766601336       10.5144839462
      57
 i =      874, time =      437.000, E =      -287.9511676542
  C        17.2327421528        9.7050932649        5.9087057918
  C        16.2924681263        9.6746674585        6.9207616348
  C        16.7834994791        9.5884749240        8.2363567301
  C        18.1731294228        9.5648105572        8.5175400246
  C        19.1485823263        9.5469410744        7.4337429454
  C        18.6436377468        9.7189044064        6.1584562636
  C        15.8625480672        9.4544462203        9.3353993973
  C        14.4561643934        9.4597029440        9.0441563708
  C        13.9732618202       10.0462826015        7.7512142183
  C        14.8385051113        9.6369096673        6.5640503344
  C        13.6017385433        8.9209783493       10.0356700638
  C        12.0485140690        9.0211369806        9.9384111100
  C        11.6553652393       10.0214674303        8.8325563819
  C        12.4483246547        9.8480156761        7.5211213378
  C        11.4511626394        7.6239283622        9.7025712909
  C        10.6144037642        7.4708316026        8.5272537031
  C         9.7052943928        8.4950997178        8.1528080494
  C        10.1568083327        9.9826251963        8.5233570979
  N         9.4028622025       10.4412837802        9.7821373844
  C         9.8556187471       11.8496357101       10.1926132947
  O        11.5120350665        9.3811053226       11.2246287505
  O        11.6208961534        6.7330193795       10.5326492234
  C        10.0152815991        6.1607276949        8.2582263919
  O         9.3723857158        5.4589822208        9.2280947829
  O         8.6196568218        8.3464514130        7.6086079453
  O        14.0059872192        8.4556234016       11.2564161214
  O        14.4832294627        8.2016011652        6.3191376911
  O        16.2582754532        9.2980113588       10.5441324677
  O        18.6590918186        9.4776828032        9.7386856873
  N        10.0635418445        5.5958788365        7.0766861976
  C         7.8730632010       10.5067376282        9.7141228034
  H        16.9230677082        9.7707031994        4.8445226705
  H        19.3246798811        9.8515724584        5.3478304470
  H         9.9065997413       10.6731924030        7.6515745955
  H        15.0118581325        7.8831273722        5.5566129127
  H        14.2248784953       11.1073517670        7.8772244423
  H        12.0815000521       10.6322626479        6.8135988364
  H        12.2215337580        8.8784488725        7.1020134047
  H        17.8091037089        9.3369123221       10.3703270737
  H        14.9743079884        8.7391159813       11.2947720148
  H         7.5885871104        9.7497593766        8.9906932648
  H         7.4224886194       10.2690033172       10.7203317083
  H         7.5211333456       11.5147514325        9.4973612651
  H        10.7818610535       11.7684509067       10.7798690850
  H         9.8823765192       12.3954098886        9.2531363437
  H         9.0714289500       12.2823271788       10.7935454460
  H         9.3349804124        4.8578352654        6.8540220284
  H        10.2257382344        6.2757889529        6.3440521440
  H        12.1143451873        8.9447932815       11.8347768080
  H        11.9173966815       11.0396789744        9.1970143855
  C        14.4032455578       10.3837610609        5.3126603475
  H        20.2029899813        9.5681416947        7.6766793900
  H         9.8541200249        5.6514450930       10.1018282491
  H        15.0064547983       10.1337946688        4.4079911268
  H        13.3947914754       10.0705231019        4.9937384028
  H        14.4062946734       11.5655364532        5.4912746712
  H         9.8404155419        9.7987523568       10.5135844679
      57
 i =      875, time =      437.500, E =      -287.9497828613
  C        17.2310286109        9.7063291915        5.9082342622
  C        16.2931369931        9.6733519576        6.9198819566
  C        16.7846797254        9.5891427405        8.2387745906
  C        18.1761798964        9.5644878943        8.5158341565
  C        19.1522869436        9.5458475296        7.4353089543
  C        18.6393183123        9.7207594816        6.1566306041
  C        15.8626280765        9.4577823293        9.3367885085
  C        14.4551194647        9.4587757932        9.0415541565
  C        13.9735848048       10.0463090141        7.7461246422
  C        14.8417928674        9.6347938392        6.5659232437
  C        13.6028449719        8.9186896397       10.0326918183
  C        12.0491127541        9.0219737702        9.9356494676
  C        11.6534700237       10.0242595518        8.8305753058
  C        12.4469234855        9.8504033875        7.5172085857
  C        11.4473524006        7.6242091573        9.7037227456
  C        10.6128823015        7.4752169608        8.5250095841
  C         9.7032056909        8.4893341937        8.1532416359
  C        10.1546519301        9.9839608073        8.5233479048
  N         9.3994454386       10.4431189578        9.7829626982
  C         9.8574105309       11.8507880520       10.1935146745
  O        11.5116744258        9.3811443945       11.2231993607
  O        11.6218656840        6.7350943526       10.5352132045
  C        10.0174921082        6.1603550478        8.2560114469
  O         9.3698043302        5.4590852194        9.2270563083
  O         8.6239285651        8.3448429218        7.6096017666
  O        14.0067713941        8.4548952798       11.2560137524
  O        14.4829322309        8.2022918442        6.3193563834
  O        16.2552876419        9.2975636491       10.5455458379
  O        18.6638946081        9.4755571317        9.7367372310
  N        10.0661139168        5.5949545329        7.0752492674
  C         7.8722542160       10.5041640709        9.7202473241
  H        16.9163238547        9.7674025183        4.8457787986
  H        19.3317837879        9.8556952449        5.3414294765
  H         9.8982743662       10.6711740167        7.6402832509
  H        15.0035125045        7.8878035061        5.5648646866
  H        14.2173141835       11.0980210098        7.8698966104
  H        12.0952044945       10.6469807749        6.8238988977
  H        12.2182284396        8.8921472807        7.1083232421
  H        17.8270610295        9.3345780612       10.3647237699
  H        14.9587511630        8.7331259514       11.2904638543
  H         7.5839121637        9.7431469436        8.9934614932
  H         7.4262916873       10.2565168511       10.7203220263
  H         7.5162626721       11.5197716833        9.4916719511
  H        10.7792204598       11.7622062668       10.7813686069
  H         9.8782595198       12.4011544651        9.2478103428
  H         9.0727658496       12.2900275041       10.8007379554
  H         9.3486119746        4.8642416233        6.8581203316
  H        10.2439934419        6.2642021058        6.3486904513
  H        12.1064740097        8.9396850849       11.8439611505
  H        11.9196734867       11.0417473949        9.1986056929
  C        14.4023280374       10.3815747953        5.3141040773
  H        20.2089665027        9.5659018901        7.6810528668
  H         9.8516552984        5.6526542792       10.0947744696
  H        15.0037765303       10.1289987438        4.4014284603
  H        13.3870324634       10.0684846583        4.9848554559
  H        14.4029888908       11.5703590791        5.4899431520
  H         9.8472863089        9.8217357866       10.5124027033
      57
 i =      876, time =      438.000, E =      -287.9475761134
  C        17.2294755369        9.7076481514        5.9075158299
  C        16.2940106520        9.6720687172        6.9188216114
  C        16.7858052577        9.5898514770        8.2413616178
  C        18.1795482387        9.5640486124        8.5137874731
  C        19.1556252333        9.5449361462        7.4369948414
  C        18.6349134618        9.7225314868        6.1549212131
  C        15.8627172654        9.4611157440        9.3381188350
  C        14.4537698526        9.4575548192        9.0393125455
  C        13.9738126237       10.0462921721        7.7411325892
  C        14.8448571315        9.6323391421        6.5676651685
  C        13.6039562583        8.9166359657       10.0296028503
  C        12.0499311826        9.0226515709        9.9327771427
  C        11.6516379897       10.0272580677        8.8286462964
  C        12.4456196387        9.8530615945        7.5134042694
  C        11.4434763651        7.6245078464        9.7046523642
  C        10.6112844661        7.4793863585        8.5227750545
  C         9.7014172885        8.4840198049        8.1538161979
  C        10.1524371572        9.9852367258        8.5231942442
  N         9.3960942494       10.4451410530        9.7838837722
  C         9.8591420928       11.8518282760       10.1943696295
  O        11.5113256450        9.3813320272       11.2217059339
  O        11.6228408045        6.7370628400       10.5378591846
  C        10.0197497019        6.1598550159        8.2543004015
  O         9.3673887853        5.4592403200        9.2259480497
  O         8.6279262363        8.3431783760        7.6104461822
  O        14.0073750979        8.4541739467       11.2554106763
  O        14.4826366665        8.2030233311        6.3196193911
  O        16.2523802300        9.2970915194       10.5470097967
  O        18.6685920262        9.4733701705        9.7350088848
  N        10.0684097494        5.5939447507        7.0737483370
  C         7.8714378774       10.5013766838        9.7265335794
  H        16.9100261252        9.7641936685        4.8488685754
  H        19.3391211564        9.8595455023        5.3340433465
  H         9.8901603697       10.6670743230        7.6319264503
  H        14.9956355789        7.8925585942        5.5730040643
  H        14.2090019649       11.0904932106        7.8622494405
  H        12.1091966187       10.6605400413        6.8346537904
  H        12.2152536450        8.9039041908        7.1132234028
  H        17.8470294954        9.3330193476       10.3576760042
  H        14.9457125060        8.7273745373       11.2864487822
  H         7.5782730108        9.7368351869        8.9958374642
  H         7.4315904491       10.2440755763       10.7188369280
  H         7.5123098682       11.5241327533        9.4849873230
  H        10.7765639565       11.7567449729       10.7819152109
  H         9.8754490245       12.4076353828        9.2430233240
  H         9.0737628003       12.2977816832       10.8087966760
  H         9.3642294518        4.8716826272        6.8627221140
  H        10.2631616475        6.2531165078        6.3512502188
  H        12.0991314390        8.9337941247       11.8549056874
  H        11.9217597676       11.0425858506        9.2001269390
  C        14.4014068028       10.3798672998        5.3153905679
  H        20.2149611922        9.5634235944        7.6853636827
  H         9.8484518603        5.6543330092       10.0862414608
  H        15.0010027568       10.1252101361        4.3967700235
  H        13.3799616597       10.0670252908        4.9773956320
  H        14.3999302630       11.5691406476        5.4872206882
  H         9.8517207622        9.8451369355       10.5113795615
      57
 i =      877, time =      438.500, E =      -287.9448754020
  C        17.2280761919        9.7090550410        5.9065473608
  C        16.2951003769        9.6708089717        6.9176211115
  C        16.7868950743        9.5906111045        8.2440994285
  C        18.1832446796        9.5634884342        8.5113926513
  C        19.1586113096        9.5442071251        7.4387704937
  C        18.6304885463        9.7242392036        6.1532892166
  C        15.8628141967        9.4644580811        9.3394220328
  C        14.4521189479        9.4560424157        9.0374080721
  C        13.9739292233       10.0461663004        7.7362298616
  C        14.8476906294        9.6295343007        6.5692623171
  C        13.6050624626        8.9148045156       10.0263827270
  C        12.0509677301        9.0231659952        9.9297874263
  C        11.6498669694       10.0304824264        8.8267615649
  C        12.4444378193        9.8560724832        7.5097440848
  C        11.4395238391        7.6248366707        9.7053706201
  C        10.6096304174        7.4832956567        8.5205722292
  C         9.6999647052        8.4791834154        8.1545531865
  C        10.1501392763        9.9864626560        8.5228808060
  N         9.3927808483       10.4474101138        9.7848678759
  C         9.8607635215       11.8528185014       10.1951551778
  O        11.5110106496        9.3816558829       11.2201654438
  O        11.6238216127        6.7389461721       10.5406027627
  C        10.0220499621        6.1592392701        8.2530694078
  O         9.3651236157        5.4594440144        9.2247268669
  O         8.6316282628        8.3414356167        7.6111160330
  O        14.0077183809        8.4534305428       11.2545893458
  O        14.4822970583        8.2038247193        6.3199973530
  O        16.2495270511        9.2965978704       10.5485187864
  O        18.6732547381        9.4711117314        9.7334624589
  N        10.0705099979        5.5928812418        7.0722449737
  C         7.8705879515       10.4983847226        9.7329441160
  H        16.9041413071        9.7610942740        4.8536306601
  H        19.3460438955        9.8630329747        5.3263336960
  H         9.8822837269       10.6607730219        7.6267084365
  H        14.9889111484        7.8969420301        5.5799966720
  H        14.2001126722       11.0854389576        7.8543498740
  H        12.1233021844       10.6731685816        6.8455779119
  H        12.2123219765        8.9129443743        7.1161992202
  H        17.8686452166        9.3321360746       10.3495982071
  H        14.9364020137        8.7221590441       11.2828839101
  H         7.5718372865        9.7311005404        8.9981351183
  H         7.4382092352       10.2316735866       10.7162949338
  H         7.5094188946       11.5271389806        9.4775999791
  H        10.7741380675       11.7520551339       10.7815896793
  H         9.8739724301       12.4146204318        9.2392562324
  H         9.0748011472       12.3053856208       10.8174329828
  H         9.3809975749        4.8791973326        6.8674768286
  H        10.2835102413        6.2428846090        6.3512115863
  H        12.0918477270        8.9274006772       11.8670313084
  H        11.9236287779       11.0422072568        9.2015521268
  C        14.4004499822       10.3786106651        5.3164854943
  H        20.2207624457        9.5606927093        7.6895219718
  H         9.8446778613        5.6565539951       10.0766937902
  H        14.9980057585       10.1224820043        4.3942253977
  H        13.3740284122       10.0662368280        4.9715749838
  H        14.3971353495       11.5618378489        5.4831194566
  H         9.8539570242        9.8683851649       10.5110217681
      57
 i =      878, time =      439.000, E =      -287.9423501235
  C        17.2268463068        9.7105356292        5.9053487039
  C        16.2964014554        9.6695811170        6.9163379870
  C        16.7879552805        9.5914215869        8.2469307695
  C        18.1872268112        9.5628103790        8.5086782080
  C        19.1612206127        9.5436711149        7.4405823481
  C        18.6261652432        9.7258773688        6.1517193263
  C        15.8629126560        9.4677744624        9.3407127002
  C        14.4501952953        9.4542635318        9.0358402380
  C        13.9739198781       10.0458792900        7.7314780797
  C        14.8502474946        9.6264064614        6.5706794276
  C        13.6061378794        8.9132061030       10.0230601836
  C        12.0522060178        9.0235056942        9.9267140332
  C        11.6481775976       10.0339006203        8.8249368501
  C        12.4434152311        9.8594532421        7.5063062324
  C        11.4355398623        7.6252007449        9.7058805021
  C        10.6079639232        7.4868473353        8.5184555488
  C         9.6988968142        8.4749173457        8.1554600857
  C        10.1477692546        9.9876222039        8.5224106099
  N         9.3895183471       10.4499557963        9.7858656704
  C         9.8622028808       11.8538068758       10.1958414742
  O        11.5107584620        9.3820966585       11.2186200600
  O        11.6247940779        6.7407410663       10.5434210401
  C        10.0243562969        6.1585271647        8.2523049447
  O         9.3630224390        5.4596879997        9.2233613333
  O         8.6349657627        8.3396178763        7.6115789861
  O        14.0077302043        8.4526509187       11.2535434249
  O        14.4818764374        8.2047119047        6.3205505481
  O        16.2467400245        9.2960913174       10.5500484634
  O        18.6778980990        9.4688073399        9.7320708176
  N        10.0724815170        5.5918408792        7.0708099498
  C         7.8696974607       10.4952349048        9.7393470398
  H        16.8986809711        9.7581706390        4.8597145789
  H        19.3518490832        9.8660242180        5.3190215683
  H         9.8747368796       10.6523458709        7.6247637870
  H        14.9840528687        7.9004771061        5.5847946151
  H        14.1909109223       11.0834484830        7.8463586709
  H        12.1371438157       10.6849708095        6.8562096462
  H        12.2092350071        8.9186111271        7.1168081030
  H        17.8910606684        9.3318022266       10.3411762732
  H        14.9319461876        8.7177944916       11.2799215551
  H         7.5648626864        9.7262694366        9.0006185661
  H         7.4458338093       10.2194389666       10.7132581418
  H         7.5077338813       11.5281561737        9.4698958805
  H        10.7722340242       11.7481765295       10.7804931483
  H         9.8738692735       12.4218075121        9.2369867033
  H         9.0762426013       12.3125321995       10.8262380158
  H         9.3976808307        4.8855270585        6.8719204829
  H        10.3049869128        6.2337793134        6.3483037760
  H        12.0842171775        8.9209182184       11.8795117169
  H        11.9252471218       11.0407086595        9.2028644445
  C        14.3994428502       10.3777808737        5.3173484474
  H        20.2260741528        9.5577325212        7.6933814034
  H         9.8406018875        5.6593824667       10.0668332539
  H        14.9947588235       10.1208674416        4.3939356303
  H        13.3696571908       10.0661830021        4.9676461680
  H        14.3946596988       11.5487431108        5.4777476111
  H         9.8542536721        9.8905783758       10.5118742637
      57
 i =      879, time =      439.500, E =      -287.9406945980
  C        17.2257943274        9.7120838455        5.9039453175
  C        16.2979122466        9.6683854121        6.9150230191
  C        16.7890006805        9.5922873443        8.2498139218
  C        18.1914698914        9.5620148744        8.5056652083
  C        19.1634520362        9.5433325755        7.4423876253
  C        18.6220287646        9.7274506514        6.1501906244
  C        15.8630032955        9.4710505021        9.3420118867
  C        14.4480231274        9.4522386080        9.0345899587
  C        13.9737762352       10.0453987995        7.7269100163
  C        14.8525029773        9.6229693265        6.5718935476
  C        13.6071638388        8.9118358410       10.0196515364
  C        12.0536330090        9.0236644716        9.9235720870
  C        11.6465771450       10.0374913307        8.8231731382
  C        12.4425728395        9.8632039777        7.5031311942
  C        11.4315467258        7.6256041510        9.7061935957
  C        10.6063190434        7.4899726306        8.5164668656
  C         9.6982415527        8.4712764329        8.1565426389
  C        10.1453289916        9.9886981730        8.5218009290
  N         9.3862968843       10.4528159239        9.7868346783
  C         9.8634048514       11.8548439922       10.1964098540
  O        11.5105941467        9.3826363921       11.2171020699
  O        11.6257493844        6.7424578483       10.5463056860
  C        10.0266461514        6.1577344686        8.2519756604
  O         9.3610821834        5.4599636321        9.2218115592
  O         8.6378966870        8.3377203979        7.6118116911
  O        14.0073726826        8.4518252333       11.2522643505
  O        14.4813483922        8.2056961947        6.3213232042
  O        16.2440129700        9.2955763532       10.5515867026
  O        18.6825751171        9.4664739115        9.7307851196
  N        10.0744155237        5.5909193011        7.0694862333
  C         7.8687627400       10.4919531223        9.7456483863
  H        16.8935816960        9.7554723378        4.8666741515
  H        19.3559716652        9.8684259745        5.3126838158
  H         9.8675159841       10.6419614772        7.6260130465
  H        14.9815288437        7.9028337004        5.5866815809
  H        14.1815685368       11.0848192877        7.8383651431
  H        12.1504328774       10.6961709065        6.8661491220
  H        12.2058580810        8.9206926412        7.1148098835
  H        17.9133570342        9.3318425067       10.3332122117
  H        14.9329272494        8.7144407871       11.2776201670
  H         7.5575645193        9.7225728330        9.0035270373
  H         7.4541450267       10.2073879921       10.7103592837
  H         7.5073184019       11.5267194818        9.4622006297
  H        10.7711115110       11.7451014919       10.7787350148
  H         9.8751464266       12.4289769149        9.2365704533
  H         9.0784151611       12.3189844880       10.8348779517
  H         9.4130827361        4.8893792199        6.8756075785
  H        10.3275756335        6.2257443887        6.3425825045
  H        12.0758232823        8.9147174460       11.8915881890
  H        11.9266147169       11.0382726910        9.2040858081
  C        14.3983704715       10.3773263435        5.3179581188
  H        20.2306551500        9.5545524194        7.6968296569
  H         9.8365001436        5.6629072373       10.0573653160
  H        14.9912819304       10.1203518548        4.3958933938
  H        13.3670981235       10.0668726019        4.9657560571
  H        14.3925380392       11.5304273643        5.4712433799
  H         9.8529226024        9.9110019326       10.5144461008
      57
 i =      880, time =      440.000, E =      -287.9403097135
  C        17.2249358710        9.7136841451        5.9023806013
  C        16.2996182809        9.6672289613        6.9137338087
  C        16.7900410291        9.5932073128        8.2526901809
  C        18.1959193698        9.5611077935        8.5024005204
  C        19.1652950275        9.5431962774        7.4441324100
  C        18.6181763183        9.7289532906        6.1486982877
  C        15.8630726092        9.4742526152        9.3433294016
  C        14.4456450800        9.4500043736        9.0336394042
  C        13.9734971004       10.0447206339        7.7225865790
  C        14.8544232561        9.6192611619        6.5728773988
  C        13.6081162236        8.9106927843       10.0162005330
  C        12.0552244325        9.0236374293        9.9203945886
  C        11.6450797898       10.0412038038        8.8214786918
  C        12.4419251516        9.8672649824        7.5002596173
  C        11.4275917416        7.6260457080        9.7063231292
  C        10.6047391506        7.4925909880        8.5146597601
  C         9.6980167875        8.4683287436        8.1577930372
  C        10.1428401840        9.9896588656        8.5210887815
  N         9.3831266194       10.4560015438        9.7877329583
  C         9.8643181065       11.8559673202       10.1968459534
  O        11.5105384601        9.3832560551       11.2156481626
  O        11.6266721980        6.7440979161       10.5492293318
  C        10.0288830631        6.1568812557        8.2520429706
  O         9.3593104868        5.4602598589        9.2200503633
  O         8.6403735217        8.3357526597        7.6117952435
  O        14.0066498225        8.4509596742       11.2507544363
  O        14.4807087598        8.2067705732        6.3223265715
  O        16.2413549944        9.2950592135       10.5531162436
  O        18.6873173267        9.4641459990        9.7295552763
  N        10.0763910960        5.5902273720        7.0683012073
  C         7.8677934214       10.4885813878        9.7517218902
  H        16.8887776588        9.7530646739        4.8739262162
  H        19.3579507786        9.8701555215        5.3078042551
  H         9.8606095712       10.6299769433        7.6301858703
  H        14.9815138588        7.9038533045        5.5853772975
  H        14.1722671121       11.0895260757        7.8304769938
  H        12.1628185845       10.7069415111        6.8749572519
  H        12.2021771184        8.9194038409        7.1101821944
  H        17.9343303792        9.3320495975       10.3266740203
  H        14.9392977720        8.7121215549       11.2759740264
  H         7.5501870605        9.7201852373        9.0070267719
  H         7.4627529129       10.1955816055       10.7082833320
  H         7.5081701192       11.5225437100        9.4548572478
  H        10.7709943667       11.7428260030       10.7764291216
  H         9.8777797133       12.4359198859        9.2382447045
  H         9.0815667502       12.3245072869       10.8430144843
  H         9.4260499827        4.8895578050        6.8781210046
  H        10.3510094377        6.2185203937        6.3344584308
  H        12.0663861676        8.9091572422       11.9025002373
  H        11.9277439418       11.0351729283        9.2052585450
  C        14.3972307691       10.3771757179        5.3183022729
  H        20.2342762451        9.5511837398        7.6997477475
  H         9.8326706289        5.6671943308       10.0490429024
  H        14.9876808875       10.1208728879        4.3999470744
  H        13.3664689760       10.0682593341        4.9659882946
  H        14.3908131043       11.5079232731        5.4638404583
  H         9.8502755814        9.9289290398       10.5191260363
      57
 i =      881, time =      440.500, E =      -287.9410730383
  C        17.2242763666        9.7153389208        5.9006873805
  C        16.3015199076        9.6661054510        6.9125108962
  C        16.7910984126        9.5941902453        8.2555348666
  C        18.2005661504        9.5600857456        8.4989029108
  C        19.1667638824        9.5432631165        7.4457822989
  C        18.6146458644        9.7303954173        6.1472287677
  C        15.8631048373        9.4773843631        9.3446848251
  C        14.4430824723        9.4475766105        9.0329534926
  C        13.9730843867       10.0438596516        7.7185190318
  C        14.8560021539        9.6152831592        6.5736187771
  C        13.6089827531        8.9097582310       10.0127189479
  C        12.0569709899        9.0234221117        9.9171772824
  C        11.6436799328       10.0450223359        8.8198393276
  C        12.4414666684        9.8715894755        7.4976791299
  C        11.4236780335        7.6265263284        9.7062872431
  C        10.6032482285        7.4946616727        8.5130658107
  C         9.6982220194        8.4660974401        8.1592100326
  C        10.1403019609        9.9904760521        8.5203193271
  N         9.3799862578       10.4595455400        9.7885409253
  C         9.8649171392       11.8572173103       10.1971494682
  O        11.5106039812        9.3839475124       11.2142707925
  O        11.6275569177        6.7456822497       10.5521957343
  C        10.0310565077        6.1559770192        8.2524612325
  O         9.3576958476        5.4605696518        9.2180398543
  O         8.6423889900        8.3337050155        7.6115175282
  O        14.0055979688        8.4500615572       11.2490029358
  O        14.4799681805        8.2079255243        6.3235500550
  O        16.2387450290        9.2945388002       10.5546418015
  O        18.6922120696        9.4618315618        9.7283146429
  N        10.0784929689        5.5898549309        7.0672436411
  C         7.8667942680       10.4851191076        9.7575229189
  H        16.8841253185        9.7509816727        4.8809135919
  H        19.3575027006        9.8711799845        5.3046577072
  H         9.8538734119       10.6167405291        7.6368647724
  H        14.9838241468        7.9036064046        5.5811111917
  H        14.1630398729       11.0972659847        7.8226832676
  H        12.1741254010       10.7175618316        6.8823443652
  H        12.1982352891        8.9153624483        7.1030538288
  H        17.9529763885        9.3322102964       10.3224701377
  H        14.9504487446        8.7106826091       11.2748818225
  H         7.5428677097        9.7191598206        9.0112552010
  H         7.4713719992       10.1839347638       10.7076592158
  H         7.5102217597       11.5154870613        9.4480852033
  H        10.7720358129       11.7413072016       10.7736440209
  H         9.8817474373       12.4425696410        9.2421255503
  H         9.0858936684       12.3289823578       10.8504667600
  H         9.4359369541        4.8852364184        6.8791926616
  H        10.3751701080        6.2115830928        6.3245107438
  H        12.0556396673        8.9044508998       11.9117393892
  H        11.9286784564       11.0317099584        9.2064614492
  C        14.3960158891       10.3772291349        5.3183857571
  H        20.2368066658        9.5476231692        7.7020692240
  H         9.8293196842        5.6723372866       10.0424205637
  H        14.9840837414       10.1223211320        4.4058558936
  H        13.3677232081       10.0702602374        4.9683460581
  H        14.3895015006       11.4824145626        5.4557501720
  H         9.8465418609        9.9440106119       10.5261716674
      57
 i =      882, time =      441.000, E =      -287.9424102362
  C        17.2238335418        9.7170196711        5.8989325489
  C        16.3035785217        9.6650298761        6.9114146053
  C        16.7921746537        9.5952260131        8.2582718797
  C        18.2053101326        9.5589647438        8.4952644142
  C        19.1678454642        9.5435319449        7.4472707050
  C        18.6115276927        9.7317581765        6.1458052243
  C        15.8630809975        9.4803906644        9.3460659096
  C        14.4404086681        9.4450192346        9.0325065879
  C        13.9725517782       10.0428688088        7.7147954709
  C        14.8572073878        9.6111146611        6.5740940025
  C        13.6097352202        8.9090282903       10.0092905124
  C        12.0588287757        9.0230217000        9.9139750991
  C        11.6423966618       10.0488549224        8.8182694893
  C        12.4411906312        9.8760297058        7.4954096244
  C        11.4198832848        7.6270355442        9.7061060164
  C        10.6018961898        7.4961123525        8.5117454885
  C         9.6988400603        8.4646407350        8.1607590822
  C        10.1377666284        9.9910985000        8.5195669049
  N         9.3769216190       10.4633997440        9.7892395262
  C         9.8651804511       11.8585999490       10.1973229034
  O        11.5107946305        9.3846951349       11.2129992919
  O        11.6283803626        6.7472015861       10.5551513517
  C        10.0331151763        6.1550469060        8.2531733238
  O         9.3562619280        5.4608821509        9.2157922521
  O         8.6439077263        8.3316089386        7.6109773548
  O        14.0043015327        8.4491629102       11.2470342343
  O        14.4791697470        8.2091165312        6.3249323022
  O        16.2362126310        9.2940223297       10.5561441110
  O        18.6972492672        9.4595779625        9.7270256897
  N        10.0807355180        5.5898661190        7.0663008371
  C         7.8657925621       10.4816242620        9.7629149411
  H        16.8795625838        9.7492924387        4.8869430259
  H        19.3544984732        9.8714732973        5.3034293900
  H         9.8472375996       10.6029551097        7.6453399027
  H        14.9879351153        7.9023503173        5.5746350589
  H        14.1540634071       11.1073270136        7.8150979286
  H        12.1840044197       10.7280588289        6.8879462196
  H        12.1942252539        8.9095503709        7.0938331965
  H        17.9680618882        9.3321365401       10.3214619002
  H        14.9651213378        8.7099006395       11.2742014854
  H         7.5358524489        9.7194797198        9.0162008508
  H         7.4795932652       10.1725926103       10.7090313021
  H         7.5133025980       11.5057155097        9.4421855989
  H        10.7742916295       11.7405273893       10.7704676321
  H         9.8869368949       12.4487999985        9.2481269850
  H         9.0914212058       12.3322615272       10.8569850847
  H         9.4424237818        4.8762122266        6.8786990676
  H        10.3994064899        6.2044561782        6.3136503984
  H        12.0436445478        8.9008047769       11.9187749337
  H        11.9294565004       11.0282854251        9.2077664060
  C        14.3947477577       10.3773587661        5.3182221832
  H        20.2381283578        9.5439365382        7.7037017066
  H         9.8266314990        5.6782987532       10.0380046328
  H        14.9807431076       10.1245176209        4.4131576482
  H        13.3706495819       10.0727097501        4.9727216634
  H        14.3886409880       11.4559692356        5.4473902698
  H         9.8419223403        9.9558016950       10.5354852096
      57
 i =      883, time =      441.500, E =      -287.9435542860
  C        17.2236086400        9.7187417987        5.8971356398
  C        16.3058038678        9.6639886205        6.9104704808
  C        16.7932985320        9.5963302534        8.2609010896
  C        18.2101702703        9.5577332495        8.4914911304
  C        19.1685604846        9.5440048088        7.4485713856
  C        18.6088096280        9.7330576220        6.1444221672
  C        15.8629807692        9.4832972454        9.3474897705
  C        14.4376318636        9.4423331584        9.0322551020
  C        13.9719031721       10.0417926172        7.7114003312
  C        14.8580476833        9.6067321687        6.5742986952
  C        13.6103669402        8.9084745379       10.0059137421
  C        12.0607992142        9.0224332730        9.9107577357
  C        11.6412126170       10.0527073576        8.8167400320
  C        12.4410727762        9.8805465225        7.4933938163
  C        11.4161847515        7.6275734909        9.7057977742
  C        10.6006924629        7.4969266421        8.5107185100
  C         9.6998516726        8.4639592498        8.1624382271
  C        10.1352253690        9.9914880784        8.5188984390
  N         9.3739064846       10.4675970926        9.7898472594
  C         9.8651147746       11.8601433175       10.1973837619
  O        11.5111098925        9.3855081282       11.2118181089
  O        11.6291409547        6.7486865512       10.5581185022
  C        10.0350645449        6.1540904429        8.2541345121
  O         9.3549983361        5.4611977992        9.2132802961
  O         8.6449507225        8.3294440979        7.6101688975
  O        14.0028288298        8.4482761548       11.2448264580
  O        14.4783484495        8.2103221035        6.3264274337
  O        16.2337218838        9.2935020735       10.5576478475
  O        18.7025307025        9.4573659464        9.7256339783
  N        10.0831519747        5.5902740777        7.0654177937
  C         7.8647908922       10.4780554544        9.7679317662
  H        16.8749195949        9.7480095567        4.8915482778
  H        19.3489198349        9.8710544878        5.3040916344
  H         9.8404082822       10.5890588291        7.6549475379
  H        14.9932084735        7.9004440170        5.5668554916
  H        14.1452611297       11.1190403004        7.8076215834
  H        12.1924345021       10.7386542183        6.8916570831
  H        12.1902796131        8.9029738687        7.0828130124
  H        17.9791340697        9.3317091404       10.3241299563
  H        14.9821733430        8.7094895265       11.2737208821
  H         7.5291663210        9.7210255509        9.0218995403
  H         7.4872954326       10.1614327718       10.7127843816
  H         7.5172438660       11.4933582234        9.4372385117
  H        10.7777706220       11.7404361870       10.7668727441
  H         9.8933373489       12.4547209267        9.2561597590
  H         9.0982077183       12.3343583310       10.8625811722
  H         9.4459731194        4.8627458146        6.8767106930
  H        10.4236587434        6.1964902948        6.3025575590
  H        12.0302918506        8.8982074204       11.9234650660
  H        11.9301447378       11.0252197339        9.2092838078
  C        14.3934230205       10.3774139992        5.3178340394
  H        20.2382424883        9.5400969827        7.7046249662
  H         9.8245941672        5.6851348875       10.0359181903
  H        14.9778674838       10.1272926691        4.4214655479
  H        13.3749521626       10.0754585283        4.9790268711
  H        14.3882372274       11.4303453281        5.4390090306
  H         9.8363991699        9.9644110761       10.5469332974
      57
 i =      884, time =      442.000, E =      -287.9438272719
  C        17.2236068003        9.7204916053        5.8953401023
  C        16.3081663822        9.6629871162        6.9097181703
  C        16.7944784214        9.5974996954        8.2633779439
  C        18.2150789058        9.5563998587        8.4876599483
  C        19.1689112259        9.5446778289        7.4496312177
  C        18.6065183413        9.7342842452        6.1431083172
  C        15.8627836549        9.4860778122        9.3489427081
  C        14.4348098663        9.4395658498        9.0321608250
  C        13.9711528698       10.0407013963        7.7083801234
  C        14.8585155076        9.6021888169        6.5742240870
  C        13.6108581857        8.9080789221       10.0026510503
  C        12.0628495526        9.0216630840        9.9075498407
  C        11.6401321431       10.0565185704        8.8152485531
  C        12.4410883213        9.8850293555        7.4916037924
  C        11.4126263638        7.6281294184        9.7053846632
  C        10.5996657069        7.4970737212        8.5100239090
  C         9.7012149409        8.4640687482        8.1642126210
  C        10.1327180623        9.9915925841        8.5184028910
  N         9.3709764888       10.4720883871        9.7903871726
  C         9.8647389753       11.8618385629       10.1973545143
  O        11.5115383915        9.3863888928       11.2107230675
  O        11.6298221229        6.7501399855       10.5610664318
  C        10.0368753981        6.1531217644        8.2552865051
  O         9.3539263008        5.4615152913        9.2105332159
  O         8.6455233352        8.3272288907        7.6091019404
  O        14.0012726176        8.4474298665       11.2423940561
  O        14.4775576161        8.2114943234        6.3279580893
  O        16.2312832558        9.2929781823       10.5591551976
  O        18.7080417242        9.4552073170        9.7241329186
  N        10.0857021670        5.5910456284        7.0645472327
  C         7.8638093150       10.4744222220        9.7725409698
  H        16.8701391070        9.7471665208        4.8942722268
  H        19.3409583621        9.8699650126        5.3064817305
  H         9.8331684699       10.5757911191        7.6647608298
  H        14.9988577331        7.8983150355        5.5589072746
  H        14.1367129027       11.1314599303        7.8002856047
  H        12.1992756066       10.7492852844        6.8933743093
  H        12.1866142046        8.8967643953        7.0704952893
  H        17.9859792972        9.3309059943       10.3305156012
  H        15.0001819016        8.7091946883       11.2732115723
  H         7.5229222924        9.7235815604        9.0282298985
  H         7.4942987044       10.1505828378       10.7190599972
  H         7.5217600102       11.4788990564        9.4333658770
  H        10.7823525073       11.7409947107       10.7628526886
  H         9.9008309550       12.4603997461        9.2659022818
  H         9.1061190488       12.3352908924       10.8672342909
  H         9.4474086270        4.8458238211        6.8734698169
  H        10.4474301106        6.1872404095        6.2920599769
  H        12.0158040226        8.8965969167       11.9257321822
  H        11.9307948372       11.0228732906        9.2110958368
  C        14.3920677951       10.3772258099        5.3172559498
  H        20.2371977611        9.5361438557        7.7048108403
  H         9.8231152482        5.6927358519       10.0360990926
  H        14.9757568643       10.1304077117        4.4301892151
  H        13.3801525042       10.0782775972        4.9870317210
  H        14.3883090999       11.4080072419        5.4310263562
  H         9.8299390406        9.9699272842       10.5599872751
      57
 i =      885, time =      442.500, E =      -287.9430960297
  C        17.2238252148        9.7222450235        5.8935890803
  C        16.3106180154        9.6620365249        6.9091936694
  C        16.7957131822        9.5987224631        8.2656489002
  C        18.2199360452        9.5549828628        8.4838764723
  C        19.1689026532        9.5455396032        7.4503936346
  C        18.6046733345        9.7354204657        6.1419083864
  C        15.8624723158        9.4886916079        9.3503968217
  C        14.4320192849        9.4367831826        9.0321828749
  C        13.9703206194       10.0396730121        7.7057905314
  C        14.8586097562        9.5975698013        6.5738695592
  C        13.6111879755        8.9078221842        9.9995848126
  C        12.0649326008        9.0207262530        9.9043941825
  C        11.6391648104       10.0602083677        8.8138014939
  C        12.4412080560        9.8893571330        7.4900130576
  C        11.4092714556        7.6286871802        9.7048929505
  C        10.5988433221        7.4965416436        8.5096959349
  C         9.7028660172        8.4649639814        8.1660314476
  C        10.1303014568        9.9913639108        8.5181722056
  N         9.3681893248       10.4767822494        9.7908928545
  C         9.8640929511       11.8636526823       10.1972650945
  O        11.5120580147        9.3873400658       11.2097046647
  O        11.6304038596        6.7515549675       10.5639458089
  C        10.0385120580        6.1521588713        8.2565617313
  O         9.3530760072        5.4618349305        9.2076146654
  O         8.6456432487        8.3249970744        7.6078012009
  O        13.9997276314        8.4466550040       11.2397699248
  O        14.4768520837        8.2125802513        6.3294403195
  O        16.2289231445        9.2924531351       10.5606618728
  O        18.7137030843        9.4531177082        9.7225544008
  N        10.0883065355        5.5921039806        7.0636465723
  C         7.8628726496       10.4707455433        9.7767168677
  H        16.8652456101        9.7467870181        4.8948310836
  H        19.3310348956        9.8682869102        5.3102493327
  H         9.8253320595       10.5639719870        7.6737506821
  H        15.0040949347        7.8963838473        5.5519206645
  H        14.1285561763       11.1435519275        7.7931701121
  H        12.2044192138       10.7597206416        6.8931125495
  H        12.1834498145        8.8919976244        7.0574728797
  H        17.9889314237        9.3298134705       10.3400802503
  H        15.0177329229        8.7088142466       11.2724401314
  H         7.5172303037        9.7268228404        9.0349612585
  H         7.5004809203       10.1402918689       10.7276919398
  H         7.5264762355       11.4631046110        9.4306344097
  H        10.7877972666       11.7421505189       10.7584025389
  H         9.9092288015       12.4659324439        9.2768426356
  H         9.1148709537       12.3351454563       10.8709875718
  H         9.4478437257        4.8269444641        6.8693594161
  H        10.4701097518        6.1764546069        6.2829366355
  H        12.0006120366        8.8957937186       11.9257035558
  H        11.9314450162       11.0215596415        9.2132523137
  C        14.3907235653       10.3766345700        5.3165365398
  H        20.2351294824        9.5321422612        7.7042582746
  H         9.8219934503        5.7008790723       10.0382190289
  H        14.9747252339       10.1335853543        4.4386424155
  H        13.3856203550       10.0808941705        4.9963823551
  H        14.3888699942       11.3914860186        5.4238914515
  H         9.8224967361        9.9725908916       10.5738470333
      57
 i =      886, time =      443.000, E =      -287.9417717996
  C        17.2242564479        9.7240129274        5.8918769994
  C        16.3131560370        9.6611289448        6.9089134785
  C        16.7970230313        9.6000092244        8.2677121144
  C        18.2247370020        9.5534741478        8.4801740941
  C        19.1685443672        9.5465925179        7.4508215913
  C        18.6032373870        9.7364707639        6.1408502195
  C        15.8620265844        9.4911520481        9.3518486242
  C        14.4292813370        9.4339962572        9.0322796126
  C        13.9694097119       10.0387588748        7.7036258924
  C        14.8583401926        9.5928723232        6.5732357141
  C        13.6113439633        8.9076777518        9.9967340398
  C        12.0670411308        9.0196234823        9.9012701234
  C        11.6383005948       10.0637767155        8.8123778856
  C        12.4414033852        9.8935171084        7.4885584990
  C        11.4061142634        7.6292401738        9.7043399101
  C        10.5982278027        7.4953282699        8.5097516579
  C         9.7047632326        8.4666367913        8.1678765361
  C        10.1279826866        9.9907607732        8.5182830478
  N         9.3655481322       10.4816692217        9.7914155872
  C         9.8632192993       11.8655764273       10.1971478257
  O        11.5126500973        9.3883881327       11.2087221861
  O        11.6308789221        6.7529511005       10.5667642888
  C        10.0399762916        6.1511985574        8.2579182391
  O         9.3524608725        5.4621660175        9.2045437012
  O         8.6453446966        8.3227397565        7.6062732862
  O        13.9982442900        8.4459627020       11.2369380841
  O        14.4762637829        8.2135530681        6.3308305116
  O        16.2266224407        9.2919186681       10.5621945277
  O        18.7195210705        9.4510651339        9.7209236649
  N        10.0909273507        5.5933710846        7.0626631997
  C         7.8619857035       10.4669642852        9.7805481339
  H        16.8602334357        9.7468722726        4.8931783726
  H        19.3195403412        9.8660990677        5.3149599109
  H         9.8165846111       10.5541072961        7.6811436304
  H        15.0083584376        7.8949583197        5.5467013517
  H        14.1207773429       11.1545971846        7.7862246688
  H        12.2079270338       10.7698423572        6.8910003119
  H        12.1809070372        8.8894721094        7.0440573712
  H        17.9888603641        9.3285763113       10.3520212502
  H        15.0339726567        8.7082031551       11.2711738150
  H         7.5120487223        9.7304143307        9.0419389213
  H         7.5059336125       10.1306564203       10.7384310983
  H         7.5310660071       11.4465871555        9.4289785566
  H        10.7939023731       11.7438632560       10.7534199362
  H         9.9184872339       12.4715728390        9.2885845823
  H         9.1242638492       12.3340729318       10.8740443054
  H         9.4484606089        4.8073805869        6.8647313516
  H        10.4916098609        6.1638334134        6.2756208281
  H        11.9849472831        8.8954832560       11.9237137117
  H        11.9321277584       11.0214709258        9.2158110121
  C        14.3894113462       10.3755117019        5.3157186896
  H        20.2322019832        9.5280789075        7.7029811970
  H         9.8209248978        5.7094504970       10.0417897262
  H        14.9750335306       10.1366135478        4.4463197480
  H        13.3907559182       10.0830792896        5.0068526332
  H        14.3899403800       11.3824744274        5.4178376856
  H         9.8138744303        9.9728271865       10.5878826128
      57
 i =      887, time =      443.500, E =      -287.9404969568
  C        17.2248840501        9.7257865614        5.8902043485
  C        16.3157484529        9.6602676178        6.9088934607
  C        16.7984118779        9.6013557550        8.2695443867
  C        18.2294214074        9.5518824160        8.4766303177
  C        19.1678468938        9.5478283291        7.4508711747
  C        18.6021807645        9.7374255141        6.1399822541
  C        15.8614328301        9.4934432516        9.3532755721
  C        14.4266478449        9.4312471538        9.0324103297
  C        13.9684315987       10.0380129764        7.7019046280
  C        14.8577197142        9.5881477437        6.5723323735
  C        13.6113103208        8.9076221454        9.9941504027
  C        12.0691437894        9.0183680635        9.8981926026
  C        11.6375420355       10.0671891936        8.8109759111
  C        12.4416452570        9.8974689877        7.4871950829
  C        11.4031866846        7.6297741143        9.7037483118
  C        10.5978244208        7.4934496946        8.5102048393
  C         9.7068418257        8.4690576030        8.1697079003
  C        10.1257917636        9.9897581654        8.5187973899
  N         9.3630868519       10.4866813003        9.7920029678
  C         9.8621769256       11.8675716284       10.1970363642
  O        11.5132856514        9.3895540315       11.2077375088
  O        11.6312338571        6.7543301444       10.5694962936
  C        10.0412549273        6.1502463077        8.2593023763
  O         9.3521038069        5.4625157034        9.2013780379
  O         8.6446676386        8.3204744006        7.6045433849
  O        13.9968760355        8.4453689198       11.2339126083
  O        14.4758222387        8.2143791971        6.3320824188
  O        16.2243906762        9.2913725467       10.5637624037
  O        18.7254244688        9.4490391118        9.7192979120
  N        10.0934983822        5.5947517201        7.0615671365
  C         7.8611634386       10.4630517204        9.7840971038
  H        16.8552213015        9.7474193575        4.8894647658
  H        19.3071048956        9.8635184701        5.3200101566
  H         9.8067623232       10.5467001984        7.6862466998
  H        15.0111839747        7.8942720795        5.5439013015
  H        14.1134714424       11.1638575406        7.7794949273
  H        12.2098431107       10.7793414611        6.8872478870
  H        12.1791022856        8.8898415478        7.0306589432
  H        17.9868407341        9.3273900203       10.3651791923
  H        15.0480703322        8.7072777086       11.2692160742
  H         7.5073729174        9.7339359567        9.0488937979
  H         7.5107389418       10.1219336461       10.7507515717
  H         7.5351212631       11.4302394302        9.4283067388
  H        10.8003659602       11.7460739063       10.7478524500
  H         9.9284590595       12.4775414425        9.3005531767
  H         9.1339352203       12.3322731425       10.8766317386
  H         9.4503235023        4.7885482235        6.8599725417
  H        10.5116653208        6.1493492782        6.2704819759
  H        11.9692875259        8.8952612890       11.9202571555
  H        11.9328434538       11.0227112454        9.2187656806
  C        14.3881727162       10.3738049608        5.3148579328
  H        20.2286483418        9.5239854729        7.7010134152
  H         9.8195835359        5.7182157159       10.0461945308
  H        14.9769022900       10.1392667758        4.4526803042
  H        13.3948674676       10.0845819875        5.0180863740
  H        14.3915336563       11.3819968124        5.4130710457
  H         9.8039796342        9.9710844181       10.6012843946
      57
 i =      888, time =      444.000, E =      -287.9397721712
  C        17.2256880111        9.7275661615        5.8885512955
  C        16.3183751791        9.6594516879        6.9091417224
  C        16.7998879538        9.6027633049        8.2711368754
  C        18.2339530676        9.5502095501        8.4733038807
  C        19.1668200454        9.5492434675        7.4505031044
  C        18.6014560508        9.7382795389        6.1393522296
  C        15.8606788170        9.4955616712        9.3546616126
  C        14.4241549563        9.4285628857        9.0325369371
  C        13.9673919073       10.0374737146        7.7006295171
  C        14.8567632952        9.5834252331        6.5711712208
  C        13.6110724428        8.9076322042        9.9918678312
  C        12.0712194463        9.0169695780        9.8951612621
  C        11.6368894023       10.0704373443        8.8095900116
  C        12.4419075095        9.9012127673        7.4858731679
  C        11.4005045367        7.6302763382        9.7031377959
  C        10.5976287258        7.4909272078        8.5110622969
  C         9.7090444042        8.4721946810        8.1714948213
  C        10.1237390880        9.9883468912        8.5197519293
  N         9.3608232080       10.4917723715        9.7927026579
  C         9.8610255704       11.8696049168       10.1969607410
  O        11.5139362951        9.3908678293       11.2067010739
  O        11.6314582787        6.7556990639       10.5721301192
  C        10.0423459553        6.1493009884        8.2606699989
  O         9.3520221184        5.4628928192        9.1981613720
  O         8.6436557865        8.3182081465        7.6026319576
  O        13.9956555888        8.4448824372       11.2306933491
  O        14.4755427465        8.2150358331        6.3331724387
  O        16.2222273977        9.2908102830       10.5653806900
  O        18.7313642318        9.4470203004        9.7177299267
  N        10.0959729364        5.5961611952        7.0603388763
  C         7.8604159149       10.4589594004        9.7874577739
  H        16.8503654604        9.7484191091        4.8840107186
  H        19.2943973024        9.8606635433        5.3247250534
  H         9.7957616870       10.5420046339        7.6886877418
  H        15.0123001456        7.8944458393        5.5438918808
  H        14.1067099316       11.1707925900        7.7730078566
  H        12.2102594169       10.7879163386        6.8821107466
  H        12.1780965176        8.8935397474        7.0175631348
  H        17.9839878928        9.3264451764       10.3783898315
  H        15.0594809807        8.7059960556       11.2664009114
  H         7.5031533732        9.7369608005        9.0555725409
  H         7.5150409270       10.1143556302       10.7640688056
  H         7.5382490772       11.4149147108        9.4284794555
  H        10.8069032450       11.7487246948       10.7416356852
  H         9.9390355987       12.4840927042        9.3122194108
  H         9.1435255384       12.3299761807       10.8790444583
  H         9.4542980783        4.7715721180        6.8554031739
  H        10.5302027185        6.1330516523        6.2676816048
  H        11.9540753639        8.8946476587       11.9159342402
  H        11.9335681998       11.0252733228        9.2220788454
  C        14.3870464823       10.3715435074        5.3140056750
  H        20.2247157329        9.5198724836        7.6983911997
  H         9.8176447102        5.7269749749       10.0508105783
  H        14.9804682807       10.1413757820        4.4573311182
  H        13.3973190019       10.0851912591        5.0297787322
  H        14.3936611416       11.3899324909        5.4096390126
  H         9.7927260763        9.9678248045       10.6133518885
      57
 i =      889, time =      444.500, E =      -287.9398181331
  C        17.2266384940        9.7293406427        5.8869005511
  C        16.3209991849        9.6586858847        6.9096581772
  C        16.8014478034        9.6042230945        8.2724748545
  C        18.2382679420        9.5484690291        8.4702723988
  C        19.1654824949        9.5508245410        7.4496849440
  C        18.6010136678        9.7390222870        6.1390117795
  C        15.8597614533        9.4974903937        9.3559824485
  C        14.4218514838        9.4259857796        9.0326237726
  C        13.9663019203       10.0371705579        7.6998062045
  C        14.8554954024        9.5787649325        6.5697766563
  C        13.6106184076        8.9076864904        9.9899293011
  C        12.0732338006        9.0154483392        9.8921954429
  C        11.6363491409       10.0735000596        8.8082270774
  C        12.4421649689        9.9047412963        7.4845565175
  C        11.3981000312        7.6307300565        9.7025316572
  C        10.5976306892        7.4878095074        8.5123184785
  C         9.7112999760        8.4759851833        8.1731959833
  C        10.1218372406        9.9865494175        8.5211455922
  N         9.3587845654       10.4968634779        9.7935516512
  C         9.8598337036       11.8716293112       10.1969450729
  O        11.5145698410        9.3923523726       11.2055675618
  O        11.6315416520        6.7570546977       10.5746374647
  C        10.0432441653        6.1483663304        8.2619706634
  O         9.3522290523        5.4633022650        9.1949554862
  O         8.6423631034        8.3159634632        7.6005738590
  O        13.9946119914        8.4445117049       11.2273008959
  O        14.4754305778        8.2155028692        6.3340858477
  O        16.2201469744        9.2902317856       10.5670511695
  O        18.7372617685        9.4450061265        9.7162781125
  N        10.0982968352        5.5975151248        7.0589836243
  C         7.8597565872       10.4546686982        9.7907056118
  H        16.8459002198        9.7498502316        4.8773064277
  H        19.2822139077        9.8576743978        5.3283562293
  H         9.7836868281       10.5400634088        7.6884282144
  H        15.0116065430        7.8954893079        5.5467804995
  H        14.1006193376       11.1749770976        7.7668463720
  H        12.2092888675       10.7952022792        6.8759113218
  H        12.1779127509        8.9007656065        7.0050757427
  H        17.9813325519        9.3259122413       10.3904870148
  H        15.0677616374        8.7043553027       11.2626266920
  H         7.4993582196        9.7390475578        9.0616834232
  H         7.5189663249       10.1081989137       10.7776694177
  H         7.5400577686       11.4015270122        9.4293408825
  H        10.8131979069       11.7517315569       10.7347712107
  H         9.9500300988       12.4914141885        9.3230174904
  H         9.1525957039       12.3274479301       10.8815927297
  H         9.4609847191        4.7574312971        6.8513127078
  H        10.5471244514        6.1152247279        6.2672230071
  H        11.9398484240        8.8931335181       11.9114233740
  H        11.9342462930       11.0290234549        9.2256475627
  C        14.3860795150       10.3688523117        5.3132121779
  H        20.2206862081        9.5157758999        7.6951724385
  H         9.8148345995        5.7354823520       10.0550251407
  H        14.9857266486       10.1428151567        4.4600045288
  H        13.3975657885       10.0847470217        5.0415728573
  H        14.3963027650       11.4050373295        5.4074914372
  H         9.7801668452        9.9635171871       10.6233954994
      57
 i =      890, time =      445.000, E =      -287.9406233903
  C        17.2277191364        9.7311300612        5.8852023119
  C        16.3236299082        9.6579618049        6.9104449207
  C        16.8031131498        9.6057508921        8.2735715932
  C        18.2423800588        9.5466447882        8.4675557863
  C        19.1638331009        9.5525848682        7.4483765418
  C        18.6007945659        9.7396575214        6.1389997432
  C        15.8586664967        9.4992467076        9.3572393584
  C        14.4197412739        9.4235103978        9.0326407722
  C        13.9651531197       10.0371144555        7.6994200952
  C        14.8539215558        9.5741455354        6.5681538417
  C        13.6099303522        8.9077668994        9.9883363757
  C        12.0751882552        9.0137998900        9.8892629061
  C        11.6359196702       10.0764172612        8.8068733181
  C        12.4424002106        9.9081235470        7.4831927834
  C        11.3959619170        7.6311258649        9.7019422281
  C        10.5978136362        7.4841025242        8.5139808297
  C         9.7135785786        8.4804212054        8.1748025999
  C        10.1200534823        9.9843798559        8.5229694777
  N         9.3569565843       10.5019665308        9.7945930831
  C         9.8586465222       11.8736375113       10.1970042380
  O        11.5151689574        9.3940538889       11.2042750334
  O        11.6314768422        6.7584166799       10.5770351781
  C        10.0439651796        6.1474281092        8.2631803602
  O         9.3527346458        5.4637539303        9.1917606747
  O         8.6408237864        8.3137241311        7.5983696292
  O        13.9937461841        8.4442554280       11.2236967296
  O        14.4754768854        8.2157754877        6.3348395216
  O        16.2181275607        9.2896278969       10.5688006672
  O        18.7431479401        9.4429639230        9.7149664262
  N        10.1004648616        5.5987643449        7.0574996744
  C         7.8591839108       10.4500964808        9.7939663866
  H        16.8420076588        9.7517115002        4.8698060593
  H        19.2711147915        9.8546305338        5.3302495629
  H         9.7705787456       10.5406418413        7.6857793429
  H        15.0091723500        7.8973184470        5.5524561549
  H        14.0952273374       11.1762298722        7.7609971526
  H        12.2070453242       10.8009880780        6.8688772600
  H        12.1785251252        8.9116322191        6.9932131294
  H        17.9796808192        9.3259122384       10.4006864108
  H        15.0727656153        8.7023439028       11.2577769062
  H         7.4958918331        9.7398297912        9.0670729997
  H         7.5227022576       10.1036028367       10.7910942853
  H         7.5402419422       11.3906224569        9.4307666252
  H        10.8190749034       11.7550525004       10.7271763128
  H         9.9614336551       12.4997637921        9.3326586431
  H         9.1608778761       12.3249127348       10.8846351152
  H         9.4708579853        4.7465821464        6.8478538392
  H        10.5627388026        6.0959566858        6.2689256020
  H        11.9268348377        8.8902114110       11.9072838798
  H        11.9348110440       11.0337958583        9.2293920393
  C        14.3852984023       10.3658633680        5.3125003172
  H        20.2167604451        9.5116592186        7.6913592509
  H         9.8108886131        5.7436641220       10.0583853269
  H        14.9926223949       10.1435507624        4.4606647797
  H        13.3952536218       10.0831597413        5.0533621351
  H        14.3994595705       11.4255510786        5.4064541698
  H         9.7662102030        9.9585224710       10.6310251061
      57
 i =      891, time =      445.500, E =      -287.9420942371
  C        17.2288931617        9.7329199712        5.8834398543
  C        16.3262267086        9.6572860422        6.9114865396
  C        16.8048731275        9.6073329138        8.2744195048
  C        18.2462233669        9.5447558322        8.4652259449
  C        19.1619023140        9.5545054007        7.4465633514
  C        18.6007521162        9.7401773225        6.1393461629
  C        15.8574030954        9.5008113104        9.3584116079
  C        14.4178669105        9.4211780499        9.0325611595
  C        13.9639578390       10.0373080913        7.6994655965
  C        14.8520756307        9.5696360947        6.5663404114
  C        13.6090024168        8.9078571148        9.9871186474
  C        12.0770458952        9.0120514700        9.8863891949
  C        11.6356104038       10.0791753189        8.8055439122
  C        12.4425945350        9.9113722458        7.4817639858
  C        11.3941233510        7.6314453085        9.7013933221
  C        10.5981541896        7.4798855561        8.5160222119
  C         9.7158090862        8.4854081959        8.1762766756
  C        10.1183810987        9.9819082956        8.5251593490
  N         9.3553576281       10.5069976420        9.7958429435
  C         9.8575265644       11.8755916497       10.1971431068
  O        11.5157111360        9.3959823227       11.2027934083
  O        11.6312577623        6.7597778266       10.5792935487
  C        10.0445133500        6.1464888705        8.2642538724
  O         9.3535363136        5.4642469091        9.1886327658
  O         8.6390995107        8.3115181230        7.5960613248
  O        13.9930707648        8.4441162812       11.2199092527
  O        14.4756625139        8.2158476196        6.3354496943
  O        16.2161873205        9.2890020617       10.5706182518
  O        18.7489459127        9.4409048592        9.7138357701
  N        10.1024343093        5.5998462928        7.0559280642
  C         7.8587029697       10.4452607838        9.7972875297
  H        16.8389596148        9.7539687506        4.8621235218
  H        19.2617948595        9.8516489711        5.3298021100
  H         9.7568480559       10.5433327254        7.6813584968
  H        15.0052662550        7.8997150684        5.5604762503
  H        14.0906834614       11.1744707598        7.7555749518
  H        12.2036773868       10.8049781915        6.8613556379
  H        12.1798634297        8.9258936943        6.9821561653
  H        17.9796900113        9.3265318575       10.4081783381
  H        15.0743219240        8.6999941977       11.2518648819
  H         7.4927469383        9.7389732965        9.0715275998
  H         7.5263387987       10.1007740642       10.8036814128
  H         7.5385506610       11.3827754520        9.4326629481
  H        10.8242848819       11.7585754665       10.7189455366
  H         9.9730024164       12.5091674184        9.3407743947
  H         9.1679745436       12.3226263933       10.8884511740
  H         9.4840218008        4.7394695939        6.8451923253
  H        10.5771463320        6.0757853031        6.2724447953
  H        11.9154218134        8.8855035842       11.9040228798
  H        11.9351667483       11.0392729170        9.2331321381
  C        14.3847400790       10.3627803912        5.3118900521
  H        20.2131867040        9.5075656516        7.6870142901
  H         9.8056664892        5.7513141951       10.0604712675
  H        15.0008463231       10.1435870176        4.4594185012
  H        13.3902787376       10.0804449858        5.0648663236
  H        14.4030538797       11.4490371070        5.4063475457
  H         9.7510864150        9.9532424886       10.6358047843
      57
 i =      892, time =      446.000, E =      -287.9440807934
  C        17.2301288717        9.7347046228        5.8815935374
  C        16.3287633675        9.6566616408        6.9127637528
  C        16.8067226171        9.6089616002        8.2750219506
  C        18.2497574110        9.5428135752        8.4633316653
  C        19.1597194521        9.5565735591        7.4442372584
  C        18.6008486398        9.7405809896        6.1400565236
  C        15.8559810203        9.5021748774        9.3594895003
  C        14.4162531325        9.4190136754        9.0323642696
  C        13.9627226860       10.0377388279        7.6999274742
  C        14.8499874881        9.5652819520        6.5643709220
  C        13.6078297538        8.9079446711        9.9862862727
  C        12.0787807598        9.0102244265        9.8835855402
  C        11.6354278915       10.0817788486        8.8042488008
  C        12.4427348162        9.9145270828        7.4802563040
  C        11.3926036231        7.6316722433        9.7009050751
  C        10.5986238127        7.4752323148        8.5184127900
  C         9.7179353903        8.4908602062        8.1775929303
  C        10.1167968638        9.9792100735        8.5276400122
  N         9.3539895981       10.5119029837        9.7973100106
  C         9.8565209158       11.8774766125       10.1973568100
  O        11.5161869726        9.3981436261       11.2011027282
  O        11.6308812633        6.7611372507       10.5813979386
  C        10.0449029022        6.1455456615        8.2651566006
  O         9.3546243804        5.4647790808        9.1856026754
  O         8.6372462280        8.3093627810        7.5936811585
  O        13.9925860379        8.4440923257       11.2159507198
  O        14.4759561976        8.2157227112        6.3359528874
  O        16.2143335029        9.2883563234       10.5724954505
  O        18.7546158851        9.4388335673        9.7129082491
  N        10.1041810846        5.6007198960        7.0543170953
  C         7.8583072380       10.4401803656        9.8007094836
  H        16.8369870778        9.7565920074        4.8548112515
  H        19.2547083775        9.8487985742        5.3266436362
  H         9.7429368525       10.5475862804        7.6759686655
  H        15.0003276535        7.9023599002        5.5701566002
  H        14.0871094849       11.1698190793        7.7506699902
  H        12.1993347167       10.8069915756        6.8536417291
  H        12.1818111564        8.9431341989        6.9719402333
  H        17.9818038145        9.3278125187       10.4124360516
  H        15.0724188990        8.6973364961       11.2449390243
  H         7.4899256811        9.7362555454        9.0749453852
  H         7.5299550330       10.0998259333       10.8149370169
  H         7.5348549290       11.3781917111        9.4350160391
  H        10.8286704275       11.7621943843       10.7101835288
  H         9.9845233157       12.5195779023        9.3472045316
  H         9.1736143316       12.3207901600       10.8932662945
  H         9.5003893290        4.7361835773        6.8434085958
  H        10.5906417888        6.0552349642        6.2772922885
  H        11.9057665158        8.8787943344       11.9018898509
  H        11.9352147236       11.0451102369        9.2366885185
  C        14.3844242537       10.3597802117        5.3113780798
  H        20.2101418894        9.5035192865        7.6821765849
  H         9.7990861105        5.7583080770       10.0610194943
  H        15.0099849853       10.1429897635        4.4565523173
  H        13.3828204170       10.0767131181        5.0759226269
  H        14.4070008759       11.4731565808        5.4069746745
  H         9.7350308845        9.9479987348       10.6375073122
      57
 i =      893, time =      446.500, E =      -287.9462853488
  C        17.2313959834        9.7364777199        5.8796528011
  C        16.3312149898        9.6560918814        6.9142503394
  C        16.8086539854        9.6106278929        8.2753868867
  C        18.2529467285        9.5408310779        8.4619115224
  C        19.1573209554        9.5587742987        7.4414042299
  C        18.6010617019        9.7408722035        6.1411061466
  C        15.8544158529        9.5033287229        9.3604684357
  C        14.4149172004        9.4170383115        9.0320360758
  C        13.9614543409       10.0383793412        7.7007840430
  C        14.8476898780        9.5611278690        6.5622836473
  C        13.6064120866        8.9080211204        9.9858379524
  C        12.0803680824        9.0083421817        9.8808638580
  C        11.6353772592       10.0842328301        8.8029985528
  C        12.4428127473        9.9176348559        7.4786685608
  C        11.3914192288        7.6317911377        9.7004966440
  C        10.5991895511        7.4702268247        8.5211139554
  C         9.7199060427        8.4966797940        8.1787303312
  C        10.1152748266        9.9763695088        8.5303271040
  N         9.3528478696       10.5166342635        9.7989901623
  C         9.8556643023       11.8792919590       10.1976328309
  O        11.5165981741        9.4005285353       11.1992033876
  O        11.6303472460        6.7624933140       10.5833366058
  C        10.0451530142        6.1445955607        8.2658583410
  O         9.3559804488        5.4653445691        9.1826931898
  O         8.6353197609        8.3072760389        7.5912619517
  O        13.9922855031        8.4441786216       11.2118354849
  O        14.4763161621        8.2154113481        6.3363994496
  O        16.2125727009        9.2876944943       10.5744170535
  O        18.7601251225        9.4367569652        9.7121941969
  N        10.1056893826        5.6013621742        7.0527261576
  C         7.8579803925       10.4348991296        9.8042443617
  H        16.8362816389        9.7595478465        4.8483521251
  H        19.2500708686        9.8461081058        5.3206980350
  H         9.7293321521       10.5527908297        7.6704870763
  H        14.9949529529        7.9048402581        5.5805832343
  H        14.0846258199       11.1625823174        7.7463752301
  H        12.1941714833       10.8069471106        6.8459996569
  H        12.1842058862        8.9627267200        6.9625131388
  H        17.9862733826        9.3297550737       10.4131624240
  H        15.0671676983        8.6944061595       11.2371041528
  H         7.4874666598        9.7315812605        9.0773237355
  H         7.5335950668       10.1007966081       10.8244948513
  H         7.5291574167       11.3767379391        9.4378956070
  H        10.8321437895       11.7657958606       10.7010401990
  H         9.9957556210       12.5308269922        9.3519511343
  H         9.1776389286       12.3195427525       10.8992021609
  H         9.5196454209        4.7365090397        6.8425151169
  H        10.6036091208        6.0348815592        6.2828750806
  H        11.8978486435        8.8700909139       11.9008449655
  H        11.9348603184       11.0509466582        9.2398786160
  C        14.3843552774       10.3570084695        5.3109444355
  H        20.2077362235        9.4995476255        7.6768773250
  H         9.7911406738        5.7645656921       10.0599138953
  H        15.0195248767       10.1418643313        4.4524813480
  H        13.3733361480       10.0721646240        5.0864175354
  H        14.4112021890       11.4958237650        5.4081528120
  H         9.7183433112        9.9430439818       10.6360795597
      57
 i =      894, time =      447.000, E =      -287.9482402101
  C        17.2326722646        9.7382395991        5.8776103196
  C        16.3335682172        9.6555780386        6.9159200550
  C        16.8106651277        9.6123281284        8.2755278700
  C        18.2557743464        9.5388148428        8.4609872403
  C        19.1547401262        9.5610990703        7.4380734842
  C        18.6013864662        9.7410601003        6.1424425597
  C        15.8527221106        9.5042693572        9.3613529096
  C        14.4138633379        9.4152609586        9.0315680658
  C        13.9601542757       10.0391906695        7.7020116170
  C        14.8452083022        9.5572005643        6.5601107706
  C        13.6047479741        8.9080826305        9.9857592572
  C        12.0817908694        9.0064222457        9.8782256628
  C        11.6354611943       10.0865501159        8.8017981966
  C        12.4428253717        9.9207599485        7.4770065339
  C        11.3905790263        7.6317879314        9.7001840331
  C        10.5998179067        7.4649407936        8.5240895596
  C         9.7216821921        8.5027838427        8.1796773340
  C        10.1137842163        9.9734622326        8.5331472378
  N         9.3519171550       10.5211692198        9.8008731463
  C         9.8549739120       11.8810593713       10.1979556704
  O        11.5169582340        9.4031223083       11.1971076758
  O        11.6296562675        6.7638489270       10.5851087017
  C        10.0452887255        6.1436316900        8.2663370594
  O         9.3575832787        5.4659362410        9.1799068690
  O         8.6333673496        8.3052676155        7.5888274479
  O        13.9921550424        8.4443677030       11.2075631003
  O        14.4766947260        8.2149282293        6.3368510802
  O        16.2109036712        9.2870194320       10.5763691480
  O        18.7654708740        9.4346745760        9.7116894913
  N        10.1069601517        5.6017747333        7.0512142635
  C         7.8576953865       10.4294619319        9.8078896882
  H        16.8369794388        9.7628128764        4.8431015333
  H        19.2478254535        9.8435552210        5.3121849060
  H         9.7164631838       10.5583633372        7.6657386702
  H        14.9898261046        7.9066906851        5.5907279964
  H        14.0833406380       11.1532200817        7.7427661693
  H        12.1883193707       10.8048717765        6.8386208832
  H        12.1868535977        8.9839326519        6.9536971997
  H        17.9931869564        9.3323325888       10.4102879491
  H        15.0587800034        8.6912316779       11.2284845983
  H         7.4854379162        9.7249692809        9.0787728787
  H         7.5372818403       10.1036528851       10.8321705668
  H         7.5215632724       11.3779630710        9.4414567748
  H        10.8347030575       11.7692777034       10.6916676095
  H        10.0064792817       12.5426828323        9.3551794275
  H         9.1800361101       12.3189428721       10.9062788389
  H         9.5413371165        4.7399151761        6.8424513999
  H        10.6165358855        6.0152263635        6.2885833706
  H        11.8914552253        8.8595942072       11.9005628702
  H        11.9340203205       11.0564586848        9.2425436155
  C        14.3845223641       10.3545621559        5.3105562158
  H        20.2059956581        9.4956666992        7.6711166345
  H         9.7818620445        5.7700795691       10.0571837431
  H        15.0289394255       10.1403314750        4.4476756600
  H        13.3624656286       10.0670484241        5.0963142101
  H        14.4155719678       11.5154163317        5.4097301054
  H         9.7013112533        9.9385307712       10.6316378610
      57
 i =      895, time =      447.500, E =      -287.9494303308
  C        17.2339307788        9.7399780585        5.8754846536
  C        16.3357953273        9.6551252661        6.9177303323
  C        16.8127382696        9.6140458931        8.2754609005
  C        18.2582096775        9.5367864019        8.4605757318
  C        19.1520332015        9.5635212429        7.4342913805
  C        18.6018303378        9.7411559484        6.1439753172
  C        15.8509303713        9.5049871185        9.3621461568
  C        14.4130956380        9.4136988617        9.0309615979
  C        13.9588325303       10.0401153110        7.7035740237
  C        14.8425864027        9.5535519414        6.5579002673
  C        13.6028514064        8.9081293409        9.9860257045
  C        12.0830238089        9.0044965394        9.8756909335
  C        11.6356791205       10.0887236234        8.8006595873
  C        12.4427744370        9.9239477390        7.4753004133
  C        11.3900949314        7.6316497679        9.6999835060
  C        10.6004699103        7.4594871099        8.5272765563
  C         9.7232174466        8.5090409545        8.1804205781
  C        10.1123088737        9.9705818388        8.5360145887
  N         9.3511831996       10.5254624401        9.8029234860
  C         9.8544574347       11.8828010733       10.1983073739
  O        11.5172855195        9.4058804117       11.1948576533
  O        11.6288159964        6.7651966869       10.5867040642
  C        10.0453383587        6.1426537186        8.2665729906
  O         9.3593933464        5.4665395956        9.1772573024
  O         8.6314481415        8.3033607960        7.5864175333
  O        13.9921750006        8.4446480853       11.2031642138
  O        14.4770395059        8.2142935205        6.3373688153
  O        16.2093360027        9.2863401906       10.5783186735
  O        18.7706227369        9.4325995345        9.7113819713
  N        10.1079995005        5.6019823699        7.0498505505
  C         7.8574198592       10.4239671270        9.8115921789
  H        16.8391524666        9.7663412688        4.8393304600
  H        19.2477092896        9.8411025030        5.3016693624
  H         9.7048096665       10.5637409119        7.6624774838
  H        14.9856951834        7.9074206597        5.5994590270
  H        14.0833691893       11.1424210345        7.7399405569
  H        12.1819427228       10.8009149652        6.8316986576
  H        12.1895096670        9.0057171203        6.9452963794
  H        18.0024105794        9.3354696019       10.4039809026
  H        15.0476494078        8.6878705726       11.2193070301
  H         7.4839569651        9.7166053857        9.0794864161
  H         7.5409785226       10.1082726820       10.8378744955
  H         7.5123319032       11.3811711002        9.4458776320
  H        10.8363964947       11.7725148207       10.6823124535
  H        10.0163824162       12.5547499790        9.3571395995
  H         9.1809060215       12.3189769214       10.9143383035
  H         9.5646609539        4.7455227273        6.8430871759
  H        10.6298184604        5.9968617830        6.2938112830
  H        11.8863022333        8.8477664265       11.9005061734
  H        11.9326364825       11.0613241891        9.2445287132
  C        14.3849017996       10.3525199164        5.3101783354
  H        20.2048852041        9.4919245204        7.6649241983
  H         9.7714086339        5.7748534428       10.0530220293
  H        15.0376351600       10.1385243347        4.4426531406
  H        13.3510575108       10.0616856732        5.1055247777
  H        14.4199968710       11.5305747344        5.4115736163
  H         9.6843876763        9.9345526358       10.6244988125
      57
 i =      896, time =      448.000, E =      -287.9494737095
  C        17.2351706653        9.7417098446        5.8732709074
  C        16.3379083504        9.6547313111        6.9196645764
  C        16.8148886868        9.6157927134        8.2752046248
  C        18.2602705758        9.5347341585        8.4606740310
  C        19.1492148362        9.5660527123        7.4300558521
  C        18.6024171984        9.7411752557        6.1456168343
  C        15.8490451273        9.5054854478        9.3628692328
  C        14.4125973106        9.4123384139        9.0302145726
  C        13.9574764397       10.0410998670        7.7054571361
  C        14.8398247863        9.5501693213        6.5556628074
  C        13.6007088569        8.9081665159        9.9866063063
  C        12.0840644261        9.0025655514        9.8732368146
  C        11.6360305560       10.0907779722        8.7995730682
  C        12.4426651630        9.9272959594        7.4735633568
  C        11.3899667227        7.6313633725        9.6999050585
  C        10.6011175997        7.4538902296        8.5306598844
  C         9.7244964072        8.5154201304        8.1809642174
  C        10.1108138985        9.9677685430        8.5389020539
  N         9.3506139742       10.5295502380        9.8051279510
  C         9.8541001251       11.8845777886       10.1986787116
  O        11.5176079675        9.4087968785       11.1924679817
  O        11.6278225150        6.7665507698       10.5881428202
  C        10.0453345390        6.1416450236        8.2665568489
  O         9.3613947647        5.4671470318        9.1747051111
  O         8.6295853751        8.3015458457        7.5840306242
  O        13.9923185694        8.4450096391       11.1985969675
  O        14.4773088833        8.2135150516        6.3380148804
  O        16.2078521041        9.2856557794       10.5802605791
  O        18.7756485711        9.4305096532        9.7112418082
  N        10.1088491214        5.6020431089        7.0486737753
  C         7.8571126087       10.4184299996        9.8153399145
  H        16.8428411340        9.7701470448        4.8371105663
  H        19.2492906568        9.8386503510        5.2897609587
  H         9.6945926612       10.5685388754        7.6612545377
  H        14.9831558301        7.9066120004        5.6059236017
  H        14.0848206034       11.1308383746        7.7379407996
  H        12.1750888319       10.7952707423        6.8252550977
  H        12.1919546833        9.0273114395        6.9369114375
  H        18.0137750997        9.3391138599       10.3945358956
  H        15.0341282824        8.6843363868       11.2096806565
  H         7.4831405104        9.7066409760        9.0797469914
  H         7.5446784301       10.1145432977       10.8417645105
  H         7.5016455716       11.3855709057        9.4514206121
  H        10.8373639056       11.7754423571       10.6730854976
  H        10.0253134795       12.5667855449        9.3581834996
  H         9.1804821592       12.3195616020       10.9232372406
  H         9.5890134316        4.7522163347        6.8442314032
  H        10.6440105855        5.9799780872        6.2981715057
  H        11.8819547161        8.8349998903       11.9000193952
  H        11.9306528955       11.0653629721        9.2457461123
  C        14.3854677636       10.3508953995        5.3097699966
  H        20.2042847471        9.4883113091        7.6582187243
  H         9.7598227861        5.7790238805       10.0476952610
  H        15.0452057558       10.1365350828        4.4378168009
  H        13.3398167768       10.0563175014        5.1141210302
  H        14.4244444583       11.5405758068        5.4136085603
  H         9.6677836020        9.9310365731       10.6150322516
      57
 i =      897, time =      448.500, E =      -287.9481926928
  C        17.2363865920        9.7434382848        5.8709911776
  C        16.3399032760        9.6543983551        6.9216902590
  C        16.8171153727        9.6175667184        8.2747793383
  C        18.2619593198        9.5326623718        8.4612761071
  C        19.1463208777        9.5686866393        7.4254015376
  C        18.6031723922        9.7411332886        6.1472543450
  C        15.8470865705        9.5057605688        9.3635398438
  C        14.4123533135        9.4111759966        9.0293339775
  C        13.9560823423       10.0420762292        7.7076357170
  C        14.8369428600        9.5470674699        6.5534244780
  C        13.5983217962        8.9082030925        9.9874618219
  C        12.0849005936        9.0006450112        9.8708600362
  C        11.6365113112       10.0927141538        8.7985354213
  C        12.4425054697        9.9308744342        7.4718298524
  C        11.3901982631        7.6309167290        9.6999583598
  C        10.6017290648        7.4482157556        8.5341988318
  C         9.7254936030        8.5218412994        8.1813088701
  C        10.1092820607        9.9650789392        8.5417730959
  N         9.3501802923       10.5334437042        9.8074485366
  C         9.8538815948       11.8864425648       10.1990628353
  O        11.5179518884        9.4118439856       11.1899713803
  O        11.6266785321        6.7679140811       10.5894344402
  C        10.0453118545        6.1405961293        8.2662807977
  O         9.3635545568        5.4677433026        9.1722240618
  O         8.6278124771        8.2998278288        7.5816827397
  O        13.9925518816        8.4454375969       11.1938515272
  O        14.4774701204        8.2125970519        6.3388313384
  O        16.2064467313        9.2849714255       10.5821713379
  O        18.7805893914        9.4283972333        9.7112302100
  N        10.1095602039        5.6020409637        7.0477217134
  C         7.8567332234       10.4129097577        9.8190784814
  H        16.8480202728        9.7742228569        4.8364224585
  H        19.2520665783        9.8361097443        5.2772600904
  H         9.6860674099       10.5724244363        7.6625088817
  H        14.9826551845        7.9039559514        5.6094774492
  H        14.0878147348       11.1193076328        7.7368310621
  H        12.1678344157       10.7882459491        6.8193145597
  H        12.1939450308        9.0477437802        6.9281763382
  H        18.0268588181        9.3431683791       10.3824973181
  H        15.0187890902        8.6806852681       11.1998061910
  H         7.4831362581        9.6953485735        9.0798789178
  H         7.5483179762       10.1222779395       10.8440768421
  H         7.4897858094       11.3903042611        9.4583064120
  H        10.8377751002       11.7779762304       10.6641827935
  H        10.0330373619       12.5784361660        9.3586644971
  H         9.1790677188       12.3205657306       10.9326865409
  H         9.6134774760        4.7585581614        6.8456318907
  H        10.6594511132        5.9647997894        6.3014299356
  H        11.8780133984        8.8218213059       11.8984239871
  H        11.9280443265       11.0684192458        9.2461226229
  C        14.3861894030       10.3496986083        5.3092974582
  H        20.2040367886        9.4848521333        7.6509551484
  H         9.7472621093        5.7827365820       10.0416190276
  H        15.0512333507       10.1344479865        4.4335484106
  H        13.3295125577       10.0512140871        5.1220925599
  H        14.4288576121       11.5448489245        5.4157725259
  H         9.6518760502        9.9278417821       10.6037949943
      57
 i =      898, time =      449.000, E =      -287.9458550421
  C        17.2375504533        9.7451263392        5.8687319224
  C        16.3417322509        9.6541364177        6.9237245562
  C        16.8193638033        9.6193240625        8.2742189900
  C        18.2632477573        9.5306241525        8.4623481978
  C        19.1434548464        9.5713531245        7.4204847350
  C        18.6041002842        9.7410467713        6.1487313802
  C        15.8451230719        9.5058041736        9.3641623925
  C        14.4123468818        9.4102303104        9.0283532423
  C        13.9546788155       10.0429507360        7.7100304628
  C        14.8340278090        9.5443284479        6.5512615959
  C        13.5957513307        8.9082508106        9.9885235650
  C        12.0855035361        8.9987957795        9.8686115547
  C        11.6371017697       10.0944824310        8.7975643317
  C        12.4423082815        9.9346563262        7.4701786863
  C        11.3907826237        7.6303111776        9.7001473073
  C        10.6022604961        7.4426614794        8.5377675107
  C         9.7261657401        8.5280739294        8.1814518354
  C        10.1077388944        9.9626242804        8.5445371484
  N         9.3498590675       10.5370733274        9.8097838278
  C         9.8537777349       11.8884048573       10.1994496116
  O        11.5183338015        9.4149246101       11.1874557952
  O        11.6254157611        6.7692564662       10.5905622199
  C        10.0453071575        6.1395223830        8.2657508079
  O         9.3657849249        5.4682966011        9.1698385461
  O         8.6261993743        8.2982509503        7.5794444994
  O        13.9928262564        8.4459032821       11.1890318085
  O        14.4775057204        8.2115551150        6.3398127534
  O        16.2051468627        9.2843091133       10.5839811262
  O        18.7853863028        9.4263041851        9.7112947394
  N        10.1101844524        5.6020816817        7.0470343484
  C         7.8562530504       10.4075910561        9.8226580658
  H        16.8544731425        9.7784685734        4.8371207313
  H        19.2554462915        9.8334552543        5.2652863381
  H         9.6796031175       10.5750846104        7.6664731134
  H        14.9843481989        7.8994099865        5.6098461888
  H        14.0923852116       11.1089763418        7.7366851149
  H        12.1604108591       10.7804046359        6.8139827296
  H        12.1952174495        9.0656311986        6.9189503514
  H        18.0407028516        9.3474172978       10.3689415124
  H        15.0027451768        8.6770845298       11.1901292537
  H         7.4840847296        9.6833120576        9.0802262988
  H         7.5517251189       10.1310565171       10.8451275107
  H         7.4773314671       11.3944307814        9.4665397304
  H        10.8378276216       11.7799879366       10.6560081906
  H        10.0391602624       12.5890924917        9.3589155173
  H         9.1770585628       12.3218004231       10.9421172874
  H         9.6365253258        4.7627957770        6.8469679660
  H        10.6759414871        5.9517606497        6.3035279761
  H        11.8741986740        8.8090524100       11.8951533916
  H        11.9248773323       11.0703501046        9.2456231144
  C        14.3870176382       10.3489461386        5.3087456564
  H        20.2039559093        9.4816557355        7.6432594210
  H         9.7342154031        5.7860995821       10.0354584234
  H        15.0552562846       10.1323708183        4.4302406451
  H        13.3210625479       10.0467333832        5.1292355807
  H        14.4330867971       11.5430451957        5.4179741946
  H         9.6374254034        9.9248036037       10.5917443041
      57
 i =      899, time =      449.500, E =      -287.9430199367
  C        17.2386775860        9.7467915781        5.8665163408
  C        16.3434116083        9.6539457945        6.9257478221
  C        16.8216493601        9.6210769347        8.2735452562
  C        18.2641651662        9.5286071542        8.4638692396
  C        19.1406258455        9.5740656412        7.4153200086
  C        18.6052235757        9.7409298614        6.1499460703
  C        15.8431615151        9.5056159006        9.3647624416
  C        14.4125504349        9.4094813708        9.0272813037
  C        13.9532502308       10.0436655292        7.7126323944
  C        14.8310742856        9.5419342729        6.5491769184
  C        13.5929834275        8.9083255689        9.9897458149
  C        12.0858713228        8.9970181116        9.8664665813
  C        11.6377950839       10.0960872988        8.7966419992
  C        12.4420796688        9.9387103377        7.4686313774
  C        11.3917191598        7.6295351654        9.7004740236
  C        10.6026903729        7.4372428193        8.5413529228
  C         9.7265028922        8.5340930700        8.1814032226
  C        10.1061679640        9.9604231084        8.5472073013
  N         9.3496129160       10.5404987468        9.8121017018
  C         9.8537542213       11.8905295317       10.1998468686
  O        11.5187778172        9.4180449646       11.1849217323
  O        11.6240298278        6.7705896585       10.5915522409
  C        10.0453573130        6.1384058644        8.2649688150
  O         9.3680658795        5.4687921593        9.1674903521
  O         8.6247563339        8.2968052517        7.5773059063
  O        13.9930924987        8.4463885941       11.1840924505
  O        14.4774233698        8.2103622941        6.3409519489
  O        16.2039356655        9.2836695299       10.5856805752
  O        18.7901504617        9.4242062557        9.7113714487
  N        10.1108024413        5.6022746400        7.0466005185
  C         7.8556363483       10.4024763955        9.8260454146
  H        16.8621004145        9.7829196271        4.8389248429
  H        19.2589780246        9.8305931657        5.2544968231
  H         9.6752321410       10.5764316168        7.6732729270
  H        14.9880606594        7.8930547026        5.6073312772
  H        14.0986550889       11.1005771314        7.7375334840
  H        12.1527991153       10.7721423247        6.8091313194
  H        12.1956231734        9.0804023523        6.9088982197
  H        18.0545546096        9.3517610654       10.3547625870
  H        14.9867759752        8.6736143651       11.1807787966
  H         7.4861138198        9.6707554170        9.0811286563
  H         7.5548260210       10.1406829583       10.8453938530
  H         7.4644657237       11.3972587371        9.4762851527
  H        10.8377414780       11.7814428350       10.6486755083
  H        10.0435518031       12.5985525333        9.3592377106
  H         9.1748151432       12.3231020798       10.9512472777
  H         9.6575125027        4.7634361257        6.8479806865
  H        10.6935894392        5.9406969107        6.3047447490
  H        11.8701679434        8.7970255377       11.8897151198
  H        11.9211585690       11.0711852585        9.2442628911
  C        14.3879294350       10.3486033841        5.3080929874
  H        20.2038417216        9.4787244906        7.6350270028
  H         9.7207791996        5.7893695465       10.0297391573
  H        15.0570955668       10.1303154221        4.4280541629
  H        13.3149327761       10.0430311574        5.1355823067
  H        14.4371338220       11.5351851922        5.4202134902
  H         9.6246872746        9.9215844378       10.5795485194
      57
 i =      900, time =      450.000, E =      -287.9393971694
  C        17.2397738913        9.7484315188        5.8644017451
  C        16.3449370255        9.6538306381        6.9277157749
  C        16.8239600371        9.6228166334        8.2727878306
  C        18.2647297624        9.5266232134        8.4657993245
  C        19.1378726972        9.5768061989        7.4099843273
  C        18.6065459574        9.7407961601        6.1507869907
  C        15.8412317632        9.5051946272        9.3653563934
  C        14.4129340155        9.4089185669        9.0261415608
  C        13.9517986375       10.0441655446        7.7154055785
  C        14.8281101839        9.5398968663        6.5471959015
  C        13.5900350915        8.9084451079        9.9910673429
  C        12.0859954897        8.9953342519        9.8644260460
  C        11.6385749329       10.0975057402        8.7957595477
  C        12.4418239859        9.9430369285        7.4672203789
  C        11.3929986500        7.6285860356        9.7009341342
  C        10.6029941565        7.4320376868        8.5449016098
  C         9.7264892953        8.5398035796        8.1811730938
  C        10.1045773305        9.9585147691        8.5497764524
  N         9.3494092621       10.5437399386        9.8143426008
  C         9.8537778825       11.8928512799       10.2002630890
  O        11.5192994286        9.4211829264       11.1823894682
  O        11.6225313705        6.7719081022       10.5924194342
  C        10.0454989204        6.1372418326        8.2639479739
  O         9.3703523567        5.4692078189        9.1651484606
  O         8.6235086100        8.2954996285        7.5752807546
  O        13.9932914344        8.4468672345       11.1790464684
  O        14.4772480027        8.2089926525        6.3422061288
  O        16.2028121598        9.2830609268       10.5872408738
  O        18.7949472445        9.4221065796        9.7113873720
  N        10.1114817440        5.6027095835        7.0463944190
  C         7.8548596749       10.3976214061        9.8291687132
  H        16.8706847937        9.7875678088        4.8414450384
  H        19.2622527172        9.8274776102        5.2455730663
  H         9.6729935816       10.5764499233        7.6828399888
  H        14.9933235330        7.8852122835        5.6026332602
  H        14.1066741615       11.0948159607        7.7393970134
  H        12.1450491228       10.7639795926        6.8046572196
  H        12.1950757688        9.0915329147        6.8979360587
  H        18.0673246329        9.3560468643       10.3411686590
  H        14.9719761137        8.6704261621       11.1719805501
  H         7.4893152225        9.6580192680        9.0828910079
  H         7.5574984752       10.1508464480       10.8453997609
  H         7.4514823600       11.3981811891        9.4875411442
  H        10.8377256784       11.7822994775       10.6423760202
  H        10.0460380416       12.6065453962        9.3598653321
  H         9.1727027070       12.3243034045       10.9597017005
  H         9.6757792227        4.7592843497        6.8484762233
  H        10.7121346765        5.9315039729        6.3055254555
  H        11.8656971871        8.7861211326       11.8818135285
  H        11.9169543201       11.0710081877        9.2421029098
  C        14.3888961971       10.3486309221        5.3073331505
  H        20.2035061840        9.4760997880        7.6262489102
  H         9.7071906008        5.7927767615       10.0250585888
  H        15.0566240434       10.1282873619        4.4270850374
  H        13.3115398402       10.0402698915        5.1410665287
  H        14.4409638764       11.5215556987        5.4224881691
  H         9.6140652880        9.9178495266       10.5680274380
      57
 i =      901, time =      450.500, E =      -287.9376834871
  C        17.2408359834        9.7500247537        5.8624738780
  C        16.3462888093        9.6537962687        6.9295617589
  C        16.8262556651        9.6245142762        8.2719872828
  C        18.2649607202        9.5247069822        8.4680664994
  C        19.1352601755        9.5795248499        7.4046209574
  C        18.6080446547        9.7406591576        6.1511487886
  C        15.8393847699        9.5045467507        9.3659504576
  C        14.4134597966        9.4085343708        9.0249734865
  C        13.9503457683       10.0444132902        7.7182813735
  C        14.8251967512        9.5382452504        6.5453630666
  C        13.5869604042        8.9086269256        9.9924092699
  C        12.0858694231        8.9937851308        9.8625125046
  C        11.6394126778       10.0986943454        8.7949157449
  C        12.4415431365        9.9475574364        7.4659796005
  C        11.3945912237        7.6274760830        9.7015117935
  C        10.6031486869        7.4271786536        8.5483216998
  C         9.7261152861        8.5450522593        8.1807775619
  C        10.1029998762        9.9569486197        8.5522207093
  N         9.3492204390       10.5467799320        9.8164275055
  C         9.8538178559       11.8953661942       10.2007061529
  O        11.5199027999        9.4242881422       11.1798981993
  O        11.6209497359        6.7731895184       10.5931720583
  C        10.0457653368        6.1360404400        8.2627213452
  O         9.3725757170        5.4695181291        9.1628122578
  O         8.6224900839        8.2943572556        7.5734031329
  O        13.9933594984        8.4473057138       11.1739682196
  O        14.4770190069        8.2074303123        6.3435010576
  O        16.2017879642        9.2824973480       10.5886198811
  O        18.7997895469        9.4200280408        9.7112686858
  N        10.1122636969        5.6034267069        7.0463683047
  C         7.8539177131       10.3931243933        9.8319318300
  H        16.8798670064        9.7923547985        4.8441783824
  H        19.2649265419        9.8241199404        5.2391324894
  H         9.6728587959       10.5752431795        7.6948182381
  H        14.9994153394        7.8764392273        5.5967858295
  H        14.1163448947       11.0921942755        7.7422503161
  H        12.1372883243       10.7565338031        6.8004818412
  H        12.1935980295        9.0987206894        6.8863000912
  H        18.0777235273        9.3600851434       10.3295613274
  H        14.9596546536        8.6677244736       11.1640269204
  H         7.4936968774        9.6455505497        9.0857406756
  H         7.5595976478       10.1611135040       10.8456880782
  H         7.4387795641       11.3967544308        9.5000867924
  H        10.8379576678       11.7825321886       10.6373336070
  H        10.0464720764       12.6127927054        9.3609473929
  H         9.1710666232       12.3252493257       10.9670596183
  H         9.6908585763        4.7498710310        6.8484003271
  H        10.7309579723        5.9241044960        6.3064261907
  H        11.8606959287        8.7767116754       11.8714439342
  H        11.9124049559       11.0699868564        9.2392756135
  C        14.3898821905       10.3489694553        5.3064782742
  H        20.2027960490        9.4738492803        7.6170334915
  H         9.6938099560        5.7964990414       10.0219842359
  H        15.0538463332       10.1262849754        4.4273221165
  H        13.3111484587       10.0385854198        5.1455565757
  H        14.4445158538       11.5029332385        5.4247965850
  H         9.6060167031        9.9133381369       10.5580613121
      57
 i =      902, time =      451.000, E =      -287.9371953756
  C        17.2418824514        9.7515803906        5.8607800997
  C        16.3474761593        9.6538464417        6.9312566590
  C        16.8285380530        9.6261734133        8.2711707385
  C        18.2648904171        9.5228560668        8.4706313364
  C        19.1327952986        9.5822233758        7.3992731839
  C        18.6097129638        9.7405278095        6.1509569931
  C        15.8376333831        9.5036711264        9.3665566564
  C        14.4140970591        9.4083099055        9.0237963962
  C        13.9488903002       10.0444073419        7.7212446768
  C        14.8223384023        9.5369675546        6.5436831637
  C        13.5837594054        8.9088914922        9.9937185619
  C        12.0854894965        8.9923801844        9.8607092964
  C        11.6402924810       10.0996315057        8.7940913536
  C        12.4412278756        9.9522508150        7.4649005653
  C        11.3964889798        7.6262021022        9.7021948778
  C        10.6031401037        7.4226967235        8.5515909256
  C         9.7253732426        8.5497990066        8.1802295958
  C        10.1014446013        9.9557284285        8.5545758637
  N         9.3490202286       10.5496557245        9.8183313518
  C         9.8538496625       11.8981024840       10.2011952789
  O        11.5205972359        9.4273774506       11.1774288180
  O        11.6192860942        6.7744346740       10.5938364262
  C        10.0461908638        6.1347914755        8.2613076274
  O         9.3747152903        5.4697078763        9.1604455237
  O         8.6217076490        8.2933771789        7.5716675364
  O        13.9932412880        8.4476799919       11.1688414399
  O        14.4767763363        8.2056317893        6.3447815184
  O        16.2008544950        9.2819799535       10.5898090378
  O        18.8047720332        9.4179535289        9.7109517160
  N        10.1131778326        5.6044188019        7.0464533004
  C         7.8527981365       10.3889810624        9.8343118051
  H        16.8894322626        9.7973140988        4.8466328648
  H        19.2668267716        9.8204916401        5.2354596256
  H         9.6746862958       10.5730216972        7.7088870883
  H        15.0056604066        7.8671942509        5.5908109352
  H        14.1276685460       11.0927949528        7.7460881853
  H        12.1294923142       10.7502351519        6.7964397073
  H        12.1912946811        9.1021861436        6.8742105348
  H        18.0848299516        9.3637970234       10.3209469563
  H        14.9507756372        8.6656522566       11.1570062391
  H         7.4992872357        9.6334997448        9.0898759944
  H         7.5610471376       10.1712568792       10.8467621107
  H         7.4264564668       11.3927173302        9.5138431809
  H        10.8385636188       11.7821524166       10.6336154316
  H        10.0447931238       12.6172435089        9.3625636880
  H         9.1701499343       12.3258431862       10.9731241086
  H         9.7030390306        4.7354278162        6.8478757298
  H        10.7497144001        5.9182271673        6.3080476420
  H        11.8550677310        8.7688294859       11.8586303535
  H        11.9075879354       11.0683456705        9.2359050654
  C        14.3908747122       10.3495420918        5.3055337875
  H        20.2015950721        9.4719885045        7.6073383504
  H         9.6806865699        5.8007350934       10.0208448187
  H        15.0488577879       10.1242394500        4.4286328817
  H        13.3137914693       10.0380120191        5.1490157182
  H        14.4478200525       11.4801413598        5.4272129211
  H         9.6007258814        9.9078163589       10.5501626966
      57
 i =      903, time =      451.500, E =      -287.9377320390
  C        17.2429229959        9.7530946289        5.8593798019
  C        16.3484977738        9.6539854789        6.9327580066
  C        16.8307888981        9.6277837869        8.2703722153
  C        18.2645520171        9.5210835389        8.4734329837
  C        19.1304991270        9.5848822068        7.3940256548
  C        18.6115236364        9.7404100958        6.1501526912
  C        15.8360025588        9.5025729915        9.3671756614
  C        14.4148113757        9.4082286351        9.0226395870
  C        13.9474480187       10.0441729739        7.7242584128
  C        14.8195616744        9.5360615674        6.5421730630
  C        13.5804589306        8.9092576099        9.9949340446
  C        12.0848544113        8.9911410591        9.8590139281
  C        11.6411902624       10.1002832935        8.7932731495
  C        12.4408653646        9.9570420993        7.4639689368
  C        11.3986682372        7.6247727312        9.7029615665
  C        10.6029573070        7.4186570897        8.5546632206
  C         9.7242620054        8.5539693704        8.1795467821
  C        10.0999389725        9.9548591007        8.5568694500
  N         9.3487907799       10.5523687305        9.8200294115
  C         9.8538563011       11.9010552398       10.2017488093
  O        11.5213823507        9.4304515273       11.1749721082
  O        11.6175545161        6.7756323513       10.5944345253
  C        10.0468052719        6.1334960594        8.2597404948
  O         9.3767387228        5.4697637175        9.1580432499
  O         8.6211722097        8.2925674311        7.5700821395
  O        13.9928943499        8.4479653160       11.1636947778
  O        14.4765595804        8.2035701636        6.3459866928
  O        16.2000123613        9.2815125410       10.5907940056
  O        18.8099269316        9.4158858100        9.7103963416
  N        10.1142239008        5.6056186771        7.0465699978
  C         7.8515038152       10.3852106765        9.8362837057
  H        16.8990906461        9.8024427378        4.8483049469
  H        19.2678720479        9.8166095741        5.2347120497
  H         9.6782592131       10.5701161866        7.7244821340
  H        15.0113789303        7.8579917091        5.5857108674
  H        14.1404997866       11.0963871896        7.7508643776
  H        12.1217025640       10.7455039022        6.7924174670
  H        12.1883613447        9.1023677906        6.8621433358
  H        18.0879950721        9.3671152537       10.3160824561
  H        14.9461810110        8.6643439077       11.1510250741
  H         7.5060346063        9.6220519622        9.0953997106
  H         7.5617877994       10.1809930441       10.8490276242
  H         7.4146546479       11.3859946577        9.5285634588
  H        10.8396022799       11.7811936046       10.6312811607
  H        10.0409833501       12.6198816438        9.3647017106
  H         9.1701333379       12.3260231573       10.9777198955
  H         9.7128304095        4.7169978590        6.8471731516
  H        10.7678971064        5.9136638212        6.3109403481
  H        11.8488324478        8.7624368681       11.8436572715
  H        11.9026294358       11.0663631078        9.2321642117
  C        14.3918579179       10.3502468244        5.3045185165
  H        20.1998468127        9.4705455946        7.5972137082
  H         9.6679077064        5.8055831945       10.0217742907
  H        15.0418771572       10.1220713234        4.4307814377
  H        13.3193272350       10.0385451407        5.1513686135
  H        14.4509033130       11.4545117833        5.4298334488
  H         9.5983409837        9.9012497596       10.5447011796
      57
 i =      904, time =      452.000, E =      -287.9386346379
  C        17.2439642862        9.7545627176        5.8583237127
  C        16.3493524390        9.6542173787        6.9340252050
  C        16.8329864687        9.6293339272        8.2696262159
  C        18.2639819603        9.5194036156        8.4764055786
  C        19.1283865457        9.5874805678        7.3889630095
  C        18.6134397690        9.7403119201        6.1487007313
  C        15.8345146745        9.5012608450        9.3678001258
  C        14.4155688761        9.4082731952        9.0215329331
  C        13.9460416476       10.0437620675        7.7272839358
  C        14.8168935586        9.5355205326        6.5408477893
  C        13.5770913813        8.9097423253        9.9959985274
  C        12.0839658650        8.9900893473        9.8574235694
  C        11.6420802685       10.1006157605        8.7924486559
  C        12.4404387420        9.9618435903        7.4631575276
  C        11.4010995343        7.6232013669        9.7037842466
  C        10.6025938499        7.4151208240        8.5574948443
  C         9.7227866439        8.5574965721        8.1787490377
  C        10.0985167314        9.9543327567        8.5591380924
  N         9.3485222046       10.5549048014        9.8215159057
  C         9.8538296696       11.9042030312       10.2023862156
  O        11.5222521070        9.4335173250       11.1725117922
  O        11.6157708427        6.7767690301       10.5949896434
  C        10.0476335260        6.1321585790        8.2580597591
  O         9.3786194420        5.4696782033        9.1556170744
  O         8.6208900530        8.2919354505        7.5686538322
  O        13.9922993020        8.4481426645       11.1585656268
  O        14.4764019606        8.2012263355        6.3470656845
  O        16.1992636474        9.2810970060       10.5915662443
  O        18.8152477459        9.4138278271        9.7095953164
  N        10.1153838190        5.6069188138        7.0466370828
  C         7.8500465877       10.3818212578        9.8378467898
  H        16.9085615102        9.8077320382        4.8487580328
  H        19.2680963674        9.8125117811        5.2368530292
  H         9.6832762299       10.5669703370        7.7408794042
  H        15.0160019492        7.8492901401        5.5823227765
  H        14.1546028431       11.1024273670        7.7565062521
  H        12.1139806727       10.7426577143        6.7883451375
  H        12.1850516463        9.0999125368        6.8506899657
  H        18.0871165960        9.3700190063       10.3152221421
  H        14.9463316857        8.6638735568       11.1461433862
  H         7.5138322727        9.6113285378        9.1023277827
  H         7.5618092918       10.1900665595       10.8527406045
  H         7.4034603539       11.3767027103        9.5439235736
  H        10.8410578023       11.7797168476       10.6303352440
  H        10.0350840216       12.6207819598        9.3672626825
  H         9.1711111311       12.3257743775       10.9807634864
  H         9.7209373579        4.6961556336        6.8466510916
  H        10.7850285728        5.9102276066        6.3155497829
  H        11.8420868320        8.7573480853       11.8269921893
  H        11.8976664331       11.0643454058        9.2282464976
  C        14.3928200979       10.3509560559        5.3034573182
  H        20.1975579676        9.4695409956        7.5867403303
  H         9.6554982511        5.8110469242       10.0246448357
  H        15.0332309159       10.1196805731        4.4334337715
  H        13.3274195991       10.0401230458        5.1525431806
  H        14.4538212313       11.4277844337        5.4327992627
  H         9.5988875340        9.8938156120       10.5417829828
      57
 i =      905, time =      452.500, E =      -287.9390372844
  C        17.2450176494        9.7559923910        5.8576398105
  C        16.3500462713        9.6545479416        6.9350314736
  C        16.8351253041        9.6308250572        8.2689603441
  C        18.2632135001        9.5178165999        8.4795070413
  C        19.1264474746        9.5900201063        7.3841224244
  C        18.6154332493        9.7402362134        6.1465772376
  C        15.8331757749        9.4997342728        9.3684199239
  C        14.4163440764        9.4084265518        9.0204962661
  C        13.9446877441       10.0432420097        7.7303084848
  C        14.8143374785        9.5353290124        6.5397092292
  C        13.5736642996        8.9103648147        9.9968696301
  C        12.0828202351        8.9892371728        9.8559209039
  C        11.6429439468       10.1005998973        8.7915998450
  C        12.4399248887        9.9666076682        7.4624234215
  C        11.4037702159        7.6214916421        9.7046378159
  C        10.6020441413        7.4121132158        8.5600698526
  C         9.7209449273        8.5603530782        8.1778510519
  C        10.0972040674        9.9541249739        8.5614460282
  N         9.3482100273       10.5572567615        9.8228162261
  C         9.8537705039       11.9075369951       10.2031329494
  O        11.5232031756        9.4366148659       11.1700040518
  O        11.6139364375        6.7778392535       10.5955306843
  C        10.0487033256        6.1307744134        8.2562948194
  O         9.3803527606        5.4694490048        9.1531729500
  O         8.6208607871        8.2914825121        7.5673754566
  O        13.9914588637        8.4482021011       11.1534527328
  O        14.4763265235        8.1985706948        6.3479904221
  O        16.1986054397        9.2807295996       10.5921297381
  O        18.8207330360        9.4117633959        9.7085687818
  N        10.1166407495        5.6082047267        7.0465807022
  C         7.8484334554       10.3787800072        9.8390397908
  H        16.9176780966        9.8132120303        4.8476810704
  H        19.2676489112        9.8082184232        5.2416749150
  H         9.6894100187       10.5640974600        7.7573651126
  H        15.0191508990        7.8413834497        5.5812337187
  H        14.1697876757       11.1102004175        7.7629680505
  H        12.1063480378       10.7418672406        6.7841775176
  H        12.1816163593        9.0955545483        6.8403874523
  H        18.0826727000        9.3725497364       10.3180825768
  H        14.9512303150        8.6642368828       11.1423325505
  H         7.5225934901        9.6012886275        9.1106541277
  H         7.5611561942       10.1983353278       10.8580106238
  H         7.3928008712       11.3650571817        9.5596690279
  H        10.8428549918       11.7777960682       10.6307211894
  H        10.0271364450       12.6201112946        9.3700902086
  H         9.1730981054       12.3251265076       10.9822923329
  H         9.7281710610        4.6745059820        6.8466777433
  H        10.8008484917        5.9077366323        6.3222246562
  H        11.8349325588        8.7531943318       11.8091053597
  H        11.8927942714       11.0625801586        9.2243163792
  C        14.3937628260       10.3515255722        5.3023695768
  H        20.1947779219        9.4689781943        7.5759346704
  H         9.6433212128        5.8170837881       10.0291052243
  H        15.0232583291       10.1169313901        4.4361992973
  H        13.3376207493       10.0426448562        5.1524814492
  H        14.4566870071       11.4018219362        5.4363253924
  H         9.6022808346        9.8858337217       10.5412381070
      57
 i =      906, time =      453.000, E =      -287.9383263122
  C        17.2460730715        9.7573696710        5.8573500087
  C        16.3505741489        9.6549780197        6.9357375342
  C        16.8371647488        9.6322349025        8.2684113866
  C        18.2622918692        9.5163477371        8.4826481667
  C        19.1246954298        9.5924639353        7.3796099775
  C        18.6174390828        9.7401850556        6.1438130700
  C        15.8320091124        9.4980175945        9.3690078925
  C        14.4171022828        9.4086701159        9.0195641945
  C        13.9434282880       10.0426980340        7.7332732378
  C        14.8119354187        9.5354719098        6.5387758394
  C        13.5702410631        8.9111326481        9.9974978750
  C        12.0814327286        8.9886097445        9.8545111819
  C        11.6437498610       10.1002104343        8.7907241988
  C        12.4393073250        9.9712204135        7.4617308234
  C        11.4066242920        7.6196761901        9.7054805442
  C        10.6013138316        7.4097013172        8.5623358039
  C         9.7187669607        8.5624748681        8.1768821698
  C        10.0960502418        9.9542054494        8.5638272107
  N         9.3478611798       10.5593689837        9.8239499151
  C         9.8536887772       11.9109847859       10.2040027797
  O        11.5242141012        9.4397422961       11.1674390102
  O        11.6120810789        6.7788196474       10.5960786436
  C        10.0500216355        6.1293624199        8.2545040832
  O         9.3819117786        5.4690817692        9.1507662051
  O         8.6210812719        8.2912165123        7.5662581635
  O        13.9904136264        8.4481402096       11.1484364840
  O        14.4763479363        8.1956237536        6.3487338364
  O        16.1980465505        9.2804103233       10.5924847237
  O        18.8262630067        9.4097060517        9.7073797099
  N        10.1179566402        5.6093430105        7.0463411010
  C         7.8467028698       10.3760907799        9.8399072707
  H        16.9261806750        9.8188195340        4.8449402929
  H        19.2667945743        9.8038295696        5.2487199162
  H         9.6961958359       10.5621225603        7.7728838620
  H        15.0205619654        7.8345819840        5.5828102344
  H        14.1855783795       11.1187584703        7.7700888839
  H        12.0989744081       10.7431921312        6.7800021672
  H        12.1783566492        9.0901111981        6.8319156693
  H        18.0756773400        9.3747275034       10.3239178357
  H        14.9603735936        8.6653569834       11.1395798937
  H         7.5320601037        9.5919772850        9.1201740957
  H         7.5599352320       10.2055628003       10.8646870516
  H         7.3827019949       11.3516120425        9.5752525856
  H        10.8448307613       11.7755565059       10.6323329956
  H        10.0173415310       12.6181171314        9.3729147382
  H         9.1759946096       12.3241626496       10.9824101602
  H         9.7351520413        4.6539294532        6.8475780383
  H        10.8149454947        5.9060910886        6.3310633039
  H        11.8276248058        8.7495577656       11.7908436742
  H        11.8881760960       11.0613514183        9.2205881927
  C        14.3946792664       10.3517890946        5.3012932486
  H        20.1916550931        9.4688622147        7.5650004801
  H         9.6313931298        5.8234814290       10.0345443865
  H        15.0125130594       10.1137223970        4.4385900804
  H        13.3491650524       10.0459261465        5.1511275105
  H        14.4595999917       11.3791160049        5.4406140819
  H         9.6082950662        9.8779094727       10.5427124800
      57
 i =      907, time =      453.500, E =      -287.9366079667
  C        17.2471213512        9.7586905303        5.8574472497
  C        16.3509370507        9.6555089532        6.9361185858
  C        16.8390765273        9.6335509109        8.2680083837
  C        18.2612593422        9.5150113431        8.4857598862
  C        19.1231239961        9.5947926508        7.3754906148
  C        18.6193990117        9.7401577797        6.1404581724
  C        15.8310237785        9.4961298405        9.3695346208
  C        14.4178170225        9.4089860913        9.0187617085
  C        13.9422983731       10.0422136363        7.7361391840
  C        14.8097107853        9.5359255622        6.5380554220
  C        13.5668669057        8.9120524026        9.9978498755
  C        12.0798166872        8.9882233510        9.8531888548
  C        11.6444739469       10.0994338648        8.7898181209
  C        12.4385684606        9.9756106932        7.4610389604
  C        11.4096173287        7.6177812453        9.7062738042
  C        10.6004105415        7.4079201897        8.5642622157
  C         9.7162805416        8.5638342044        8.1758689276
  C        10.0950939379        9.9545331050        8.5663276667
  N         9.3474863236       10.5611964463        9.8249553623
  C         9.8536014277       11.9144822129       10.2050102875
  O        11.5252661133        9.4429187206       11.1647916325
  O        11.6102239190        6.7796936388       10.5966572567
  C        10.0515950861        6.1279347230        8.2527370380
  O         9.3832847467        5.4685862828        9.1484435435
  O         8.6215413024        8.2911392434        7.5653017025
  O        13.9892201665        8.4479620420       11.1435662242
  O        14.4764689467        8.1924035220        6.3492927086
  O        16.1975917310        9.2801345187       10.5926423251
  O        18.8317369348        9.4076588965        9.7061028776
  N        10.1193013371        5.6102241515        7.0458784046
  C         7.8448917052       10.3737253313        9.8405262189
  H        16.9339285607        9.8245103494        4.8406058923
  H        19.2659035077        9.7994318189        5.2573619729
  H         9.7031890155       10.5616536388        7.7864798068
  H        15.0201858427        7.8290179123        5.5871271438
  H        14.2015528064       11.1271792750        7.7777244599
  H        12.0920110053       10.7465380990        6.7759499828
  H        12.1755265219        9.0843386374        6.8257990550
  H        18.0674106387        9.3765911212       10.3317190206
  H        14.9728999054        8.6671034993       11.1377931641
  H         7.5419869187        9.5833048603        9.1306542033
  H         7.5583018133       10.2116067774       10.8724699410
  H         7.3730524850       11.3370166437        9.5901879701
  H        10.8467877759       11.7731348087       10.6350130390
  H        10.0059101353       12.6151181865        9.3754296234
  H         9.1796197149       12.3230059705       10.9813359717
  H         9.7424061372        4.6359304619        6.8495850361
  H        10.8271406969        5.9052099557        6.3420165518
  H        11.8203965128        8.7459203512       11.7730007281
  H        11.8839270585       11.0608630216        9.2172239769
  C        14.3955761508       10.3515960178        5.3002606000
  H        20.1883734525        9.4691811674        7.5540956583
  H         9.6196463776        5.8300076194       10.0402522586
  H        15.0015319969       10.1099476016        4.4401212022
  H        13.3611927420       10.0497505561        5.1484475129
  H        14.4626929707       11.3619140525        5.4458871804
  H         9.6166208326        9.8706911053       10.5457024890
      57
 i =      908, time =      454.000, E =      -287.9345752276
  C        17.2481565974        9.7599625023        5.8579029252
  C        16.3511397857        9.6561452260        6.9361604116
  C        16.8408469126        9.6347712255        8.2677731344
  C        18.2601499207        9.5138103831        8.4888005780
  C        19.1217085241        9.5970069034        7.3717856747
  C        18.6212668892        9.7401516283        6.1365623991
  C        15.8302163048        9.4940775606        9.3699707118
  C        14.4184713498        9.4093599818        9.0181040775
  C        13.9413237804       10.0418621896        7.7388915297
  C        14.8076670837        9.5366649213        6.5375477753
  C        13.5635620038        8.9131336516        9.9979049297
  C        12.0779763823        8.9880883343        9.8519372584
  C        11.6451005517       10.0982626069        8.7888757446
  C        12.4376878882        9.9797573608        7.4603051419
  C        11.4127259705        7.6158207679        9.7069846066
  C        10.5993383390        7.4067795912        8.5658401563
  C         9.7135012121        8.5644290820        8.1748307646
  C        10.0943601676        9.9550678594        8.5690034539
  N         9.3470968270       10.5627093919        9.8258827433
  C         9.8535298532       11.9179845905       10.2061729944
  O        11.5263479418        9.4461858320       11.1620205640
  O        11.6083695094        6.7804519664       10.5972934479
  C        10.0534353311        6.1264943201        8.2510276209
  O         9.3844741709        5.4679708873        9.1462345002
  O         8.6222290098        8.2912494594        7.5644956268
  O        13.9879353904        8.4476763694       11.1388513663
  O        14.4766822967        8.1889147246        6.3496855111
  O        16.1972422505        9.2798935459       10.5926201071
  O        18.8370929444        9.4056084947        9.7048078082
  N        10.1206567764        5.6107681665        7.0451704537
  C         7.8430292392       10.3716278466        9.8409949376
  H        16.9409014528        9.8302701992        4.8349108537
  H        19.2654265706        9.7950847734        5.2668885733
  H         9.7100376132       10.5632217183        7.7974057847
  H        15.0181567828        7.8246502598        5.5940240847
  H        14.2174054366       11.1346795085        7.7857772770
  H        12.0855771791       10.7517198631        6.7721768755
  H        12.1733167708        9.0788563826        6.8223953644
  H        18.0591340968        9.3781823629       10.3404717929
  H        14.9878477209        8.6693412681       11.1368206205
  H         7.5521819541        9.5750549682        9.1418869831
  H         7.5564325235       10.2164067701       10.8809905190
  H         7.3636041260       11.3219230447        9.6040956103
  H        10.8485236491       11.7706638347       10.6385896809
  H         9.9929996418       12.6114529796        9.3773187929
  H         9.1837434285       12.3218050052       10.9793659679
  H         9.7503547080        4.6215362399        6.8528462852
  H        10.8374907884        5.9050449906        6.3549501256
  H        11.8134109906        8.7417371842       11.7562060076
  H        11.8801049674       11.0612216044        9.2143184680
  C        14.3964763272       10.3508352224        5.2992969117
  H        20.1851260400        9.4699161636        7.5433049629
  H         9.6079362376        5.8364588234       10.0455375818
  H        14.9907651248       10.1054964656        4.4403506754
  H        13.3728391818       10.0539054194        5.1444040518
  H        14.4661129583       11.3518559786        5.4523531954
  H         9.6269549142        9.8647789151       10.5496765243
      57
 i =      909, time =      454.500, E =      -287.9330350627
  C        17.2491775365        9.7612041583        5.8586775889
  C        16.3511875325        9.6568970500        6.9358521020
  C        16.8424746615        9.6359030790        8.2677232588
  C        18.2589868092        9.5127389767        8.4917562148
  C        19.1204105764        9.5991257097        7.3684804947
  C        18.6230094337        9.7401625852        6.1321582453
  C        15.8295748114        9.4918498543        9.3702868017
  C        14.4190566944        9.4097821833        9.0175995813
  C        13.9405223959       10.0417055065        7.7415384084
  C        14.8057911995        9.5376706567        6.5372494029
  C        13.5603208073        8.9143929456        9.9976481797
  C        12.0759012670        8.9882144424        9.8507299791
  C        11.6456208247       10.0966868498        8.7878882081
  C        12.4366399393        9.9836851031        7.4594861547
  C        11.4159523481        7.6137936681        9.7075853299
  C        10.5980931213        7.4062778871        8.5670749745
  C         9.7104244273        8.5642661377        8.1737789222
  C        10.0938608170        9.9557823781        8.5719174510
  N         9.3467027831       10.5638914860        9.8267880364
  C         9.8534980423       11.9214717876       10.2075134955
  O        11.5274588423        9.4496058396       11.1590690218
  O        11.6065070200        6.7810908295       10.5980182305
  C        10.0555660888        6.1250338576        8.2493937191
  O         9.3854922025        5.4672378441        9.1441485952
  O         8.6231363228        8.2915470795        7.5638223558
  O        13.9866050916        8.4472908350       11.1342616072
  O        14.4769729224        8.1851410123        6.3499488421
  O        16.1969977698        9.2796758126       10.5924369335
  O        18.8423166854        9.4035248697        9.7035491884
  N        10.1220172065        5.6109190173        7.0442065935
  C         7.8411340519       10.3697231661        9.8414226135
  H        16.9471746543        9.8361188283        4.8281897677
  H        19.2658795156        9.7908159389        5.2765651135
  H         9.7165312488       10.5672463026        7.8051700538
  H        15.0147535137        7.8212886037        5.6031716960
  H        14.2329672162       11.1406485900        7.7942135255
  H        12.0797609419       10.7585308071        6.7688513060
  H        12.1718618476        9.0741290290        6.8219411550
  H        18.0519294539        9.3795361084       10.3493165622
  H        15.0043629699        8.6719696708       11.1364760236
  H         7.5625265006        9.5669057347        9.1537298148
  H         7.5545030218       10.2199528221       10.8898809229
  H         7.3539877884       11.3069240235        9.6167075953
  H        10.8498490425       11.7682655386       10.6429099412
  H         9.9786658889       12.6074373283        9.3782715054
  H         9.1881128261       12.3207236952       10.9768372903
  H         9.7593415563        4.6113485120        6.8574556080
  H        10.8462537573        5.9055952202        6.3697078768
  H        11.8067315449        8.7365055098       11.7408622322
  H        11.8767153403       11.0624407972        9.2119011317
  C        14.3974197039       10.3494502459        5.2984226923
  H        20.1820974850        9.4710529363        7.5326334024
  H         9.5960515757        5.8426892636       10.0497956858
  H        14.9805392809       10.1002515625        4.4388963048
  H        13.3832912440       10.0582113831        5.1389273882
  H        14.4699990334       11.3497593447        5.4601696835
  H         9.6390734210        9.8606878836       10.5541628277
      57
 i =      910, time =      455.000, E =      -287.9325907502
  C        17.2501603460        9.7624103261        5.8597059701
  C        16.3510831763        9.6577606694        6.9351913142
  C        16.8439245625        9.6369304468        8.2678752185
  C        18.2578142442        9.5118134326        8.4945568154
  C        19.1192165312        9.6011265213        7.3656207249
  C        18.6245590481        9.7401856807        6.1273736299
  C        15.8290989817        9.4894782163        9.3704451204
  C        14.4195555604        9.4102365795        9.0172650612
  C        13.9399272685       10.0417987662        7.7440362476
  C        14.8041073021        9.5389038173        6.5371639060
  C        13.5572022313        8.9158208426        9.9970738408
  C        12.0736213935        8.9886098107        9.8495649686
  C        11.6460171088       10.0947346521        8.7868706508
  C        12.4354219061        9.9873515328        7.4585617520
  C        11.4192358793        7.6117391443        9.7080363806
  C        10.5966952740        7.4064225794        8.5679470796
  C         9.7071080744        8.5633572051        8.1727466295
  C        10.0936077084        9.9566498118        8.5750543591
  N         9.3463229822       10.5647066617        9.8277051782
  C         9.8535316965       11.9248545337       10.2090223859
  O        11.5285795552        9.4531628255       11.1559487812
  O        11.6046617623        6.7815933330       10.5988473712
  C        10.0579678051        6.1235753477        8.2478835843
  O         9.3863296731        5.4664016543        9.1422312454
  O         8.6242356727        8.2920267531        7.5632769577
  O        13.9852948546        8.4468199340       11.1298550194
  O        14.4773106276        8.1811468873        6.3501286004
  O        16.1968637646        9.2794732985       10.5921155464
  O        18.8472998563        9.4014193483        9.7023982572
  N        10.1233507277        5.6106357497        7.0430105889
  C         7.8392647652       10.3679745150        9.8419110369
  H        16.9527230934        9.8419499978        4.8210141843
  H        19.2678070012        9.7867358000        5.2854171226
  H         9.7224525722       10.5738819944        7.8093653822
  H        15.0104796143        7.8186965475        5.6138461663
  H        14.2477775042       11.1444852936        7.8028346340
  H        12.0747774697       10.7665947106        6.7662331481
  H        12.1712876260        9.0706016444        6.8245925694
  H        18.0468418581        9.3806416722       10.3573663066
  H        15.0213517441        8.6748699644       11.1365609689
  H         7.5726968592        9.5586733342        9.1657975383
  H         7.5527282350       10.2221705620       10.8985746065
  H         7.3440006857       11.2929211025        9.6275193827
  H        10.8505645388       11.7661151757       10.6477346644
  H         9.9632413659       12.6034473128        9.3779758565
  H         9.1923473359       12.3199638965       10.9741765557
  H         9.7694129469        4.6058827876        6.8633465956
  H        10.8536260097        5.9068950364        6.3857366555
  H        11.8004834070        8.7299771074       11.7275225617
  H        11.8738101975       11.0644126174        9.2100073674
  C        14.3984360577       10.3474857787        5.2976791290
  H        20.1795342330        9.4725563145        7.5223011034
  H         9.5840487239        5.8484540920       10.0524279714
  H        14.9713197504       10.0942386338        4.4354991353
  H        13.3915542065       10.0624270550        5.1320598275
  H        14.4743553164       11.3555530207        5.4691866493
  H         9.6525255557        9.8589414547       10.5586669342
      57
 i =      911, time =      455.500, E =      -287.9333358242
  C        17.2511024172        9.7636035698        5.8609341803
  C        16.3508289406        9.6587500259        6.9341703673
  C        16.8451949234        9.6378608620        8.2682425657
  C        18.2566490228        9.5110281107        8.4971986371
  C        19.1180855616        9.6030329308        7.3631767206
  C        18.6258899569        9.7402159799        6.1222403907
  C        15.8287744481        9.4869429729        9.3704138569
  C        14.4199651816        9.4107180889        9.0171054191
  C        13.9395531056       10.0421842665        7.7463994840
  C        14.8025994413        9.5403486222        6.5372900450
  C        13.5541944718        8.9174350491        9.9961728013
  C        12.0711205322        8.9892868853        9.8484145396
  C        11.6462839019       10.0924045919        8.7858206426
  C        12.4340106521        9.9908082679        7.4575017465
  C        11.4225879022        7.6096518673        9.7083115364
  C        10.5951370810        7.4072111731        8.5684634761
  C         9.7035442932        8.5617100592        8.1717448211
  C        10.0935909723        9.9576779887        8.5784388909
  N         9.3459678975       10.5651489864        9.8286823481
  C         9.8536544504       11.9281232325       10.2107132207
  O        11.5297194521        9.4569012839       11.1526193889
  O        11.6028176640        6.7819560405       10.5998115449
  C        10.0606663890        6.1221097799        8.2465072687
  O         9.3869983493        5.4654569410        9.1404755216
  O         8.6255180249        8.2926908349        7.5628392131
  O        13.9840317590        8.4462677232       11.1255871219
  O        14.4776628607        8.1769194610        6.3502897078
  O        16.1968413112        9.2792727996       10.5916735325
  O        18.8520584054        9.3992577175        9.7013892702
  N        10.1246561358        5.6098973032        7.0415974966
  C         7.8374384184       10.3663084822        9.8425665307
  H        16.9576645309        9.8477779288        4.8138620163
  H        19.2717527721        9.7828556740        5.2927075760
  H         9.7278638250       10.5831511647        7.8100275868
  H        15.0059086586        7.8164618783        5.6253356482
  H        14.2617373098       11.1458473584        7.8116311377
  H        12.0707192876       10.7756774136        6.7645185666
  H        12.1716540574        9.0685043486        6.8304170380
  H        18.0445692091        9.3815022277       10.3640941915
  H        15.0382260678        8.6780221814       11.1368601455
  H         7.5826036555        9.5499943816        9.1779743152
  H         7.5512710631       10.2230628292       10.9067148493
  H         7.3332383416       11.2804342923        9.6363247337
  H        10.8505302513       11.7643385610       10.6529278735
  H         9.9467288565       12.5997237311        9.3761892806
  H         9.1961413049       12.3197093839       10.9717698349
  H         9.7807089967        4.6051672835        6.8704953455
  H        10.8600886362        5.9090334052        6.4027286208
  H        11.7945609325        8.7219987616       11.7162180028
  H        11.8713508573       11.0669674559        9.2085830989
  C        14.3995797323       10.3450222032        5.2970893580
  H        20.1776013307        9.4744211609        7.5122974585
  H         9.5717554861        5.8536824440       10.0530473569
  H        14.9632627962       10.0874156473        4.4299944533
  H        13.3969735554       10.0664554140        5.1237341009
  H        14.4792059927       11.3682462713        5.4792587276
  H         9.6671507794        9.8598850704       10.5628806344
      57
 i =      912, time =      456.000, E =      -287.9349951514
  C        17.2519692748        9.7647661679        5.8622638059
  C        16.3504350705        9.6598457917        6.9328201224
  C        16.8462399578        9.6386694687        8.2688229170
  C        18.2555456203        9.5104047896        8.4995898602
  C        19.1170179814        9.6048035917        7.3611975849
  C        18.6269414751        9.7402477854        6.1169595406
  C        15.8285976159        9.4843093044        9.3701640382
  C        14.4202708808        9.4112067133        9.0171289594
  C        13.9394246183       10.0428800116        7.7485628073
  C        14.8013030772        9.5419401450        6.5376224378
  C        13.5513874574        8.9191968936        9.9949702324
  C        12.0684682641        8.9902346442        9.8472912223
  C        11.6464076836       10.0897807884        8.7847750641
  C        12.4324356315        9.9939969557        7.4563222241
  C        11.4259065225        7.6075973719        9.7083769399
  C        10.5934638673        7.4086112148        8.5686154087
  C         9.6998502864        8.5593922410        8.1708193293
  C        10.0937898680        9.9588580786        8.5819553523
  N         9.3456598641       10.5652048598        9.8297277627
  C         9.8538807421       11.9311649636       10.2125337238
  O        11.5308530064        9.4607205447       11.1491681297
  O        11.6010207781        6.7821639112       10.6009065260
  C        10.0635923400        6.1206793814        8.2453178665
  O         9.3874871148        5.4644265825        9.1389253352
  O         8.6269279135        8.2935192159        7.5625023908
  O        13.9828758661        8.4456552141       11.1215560311
  O        14.4779782331        8.1725949638        6.3505019128
  O        16.1969321910        9.2790678457       10.5911421293
  O        18.8564568005        9.3970800467        9.7005805608
  N        10.1258905719        5.6087283264        7.0400416873
  C         7.8357302047       10.3647169766        9.8434618809
  H        16.9619432943        9.8534141354        4.8074587193
  H        19.2780337191        9.7793077728        5.2975794390
  H         9.7327740439       10.5945219522        7.8074610047
  H        15.0018829883        7.8141688014        5.6363946526
  H        14.2743047209       11.1444896298        7.8202983349
  H        12.0678066332       10.7852421277        6.7639485193
  H        12.1729693234        9.0680163736        6.8391866193
  H        18.0456934813        9.3820815417       10.3689150181
  H        15.0539835686        8.6813354509       11.1371466482
  H         7.5918387305        9.5408289730        9.1897570697
  H         7.5503235993       10.2226095877       10.9137173416
  H         7.3217192327       11.2702703200        9.6426663094
  H        10.8496559524       11.7631187788       10.6581900906
  H         9.9296795621       12.5965588876        9.3728217261
  H         9.1990685810       12.3201398540       10.9700673600
  H         9.7928830884        4.6089553447        6.8785727358
  H        10.8659726351        5.9120530885        6.4197434043
  H        11.7889756056        8.7129336276       11.7071625955
  H        11.8693675847       11.0697735633        9.2075913745
  C        14.4008615571       10.3422682090        5.2966910628
  H        20.1764920284        9.4765842054        7.5029517325
  H         9.5594484278        5.8581764616       10.0514000918
  H        14.9566923132       10.0800297965        4.4225694813
  H        13.3989363698       10.0701378996        5.1142003821
  H        14.4843530438       11.3857612364        5.4897539184
  H         9.6823131771        9.8637151780       10.5664521371
      57
 i =      913, time =      456.500, E =      -287.9372385884
  C        17.2527561614        9.7659160888        5.8636344727
  C        16.3499044771        9.6610578047        6.9311466317
  C        16.8470528056        9.6393592557        8.2696198423
  C        18.2545208575        9.5099414738        8.5017209794
  C        19.1159846610        9.6064545606        7.3596531715
  C        18.6277109270        9.7402769760        6.1115649466
  C        15.8285546350        9.4815656861        9.3696705470
  C        14.4204726258        9.4116982748        9.0173359279
  C        13.9395504129       10.0439022237        7.7505333691
  C        14.8002076343        9.5436564304        6.5381580546
  C        13.5487788252        8.9211136983        9.9934692171
  C        12.0656612439        8.9914598590        9.8461744337
  C        11.6463843991       10.0868836342        8.7837419028
  C        12.4306905197        9.9969703899        7.4550198091
  C        11.4291912434        7.6055780465        9.7082111487
  C        10.5916753890        7.4106073553        8.5684118791
  C         9.6960406557        8.5564293594        8.1699873115
  C        10.0941734631        9.9602259924        8.5855681849
  N         9.3454096207       10.5648838237        9.8308711275
  C         9.8542192824       11.9339774798       10.2144735168
  O        11.5319913233        9.4646142329       11.1455961308
  O        11.5992611913        6.7822149035       10.6021532618
  C        10.0667535203        6.1192824259        8.2443235279
  O         9.3878046964        5.4633020056        9.1375609742
  O         8.6284445519        8.2945109370        7.5622446342
  O        13.9818394716        8.4449854594       11.1177286061
  O        14.4782140804        8.1681856544        6.3508421351
  O        16.1971364112        9.2788463098       10.5905374582
  O        18.8605134703        9.3948631659        9.6999888255
  N        10.1270567681        5.6071571621        7.0383830274
  C         7.8341519475       10.3631542394        9.8446713481
  H        16.9656379260        9.8588454768        4.8022645253
  H        19.2868986571        9.7760919599        5.2996364832
  H         9.7374524366       10.6075328904        7.8022424745
  H        14.9991384741        7.8113124484        5.6460933899
  H        14.2854035803       11.1403694542        7.8288013573
  H        12.0661112414       10.7950471841        6.7646749683
  H        12.1752075754        9.0691165920        6.8507343624
  H        18.0505275819        9.3823648980       10.3716208898
  H        15.0682913849        8.6848418632       11.1372118331
  H         7.6003225148        9.5309400852        9.2010565052
  H         7.5500026597       10.2208336161       10.9193239630
  H         7.3092488212       11.2626370803        9.6464283886
  H        10.8479149013       11.7625737824       10.6633979569
  H         9.9121370918       12.5940344207        9.3678598637
  H         9.2008661695       12.3213909248       10.9693838850
  H         9.8058227557        4.6166355728        6.8874005906
  H        10.8718227897        5.9160631159        6.4363416350
  H        11.7834964806        8.7031322161       11.7000506669
  H        11.8678054215       11.0725267325        9.2069306609
  C        14.4023123788       10.3393716174        5.2964907473
  H        20.1762812172        9.4790435767        7.4942871806
  H         9.5470610392        5.8619587591       10.0474330146
  H        14.9515726880       10.0721814817        4.4134279991
  H        13.3973215300       10.0735288812        5.1035156436
  H        14.4897094331       11.4060975960        5.5002609849
  H         9.6978409683        9.8705168615       10.5692638830
      57
 i =      914, time =      457.000, E =      -287.9396105563
  C        17.2534537156        9.7670623284        5.8649810013
  C        16.3492427205        9.6623878323        6.9291700973
  C        16.8476193572        9.6399268033        8.2706283112
  C        18.2535969529        9.5096410754        8.5035670487
  C        19.1149702499        9.6079884974        7.3585245157
  C        18.6282094514        9.7403000618        6.1061088261
  C        15.8286337051        9.4787185859        9.3689153949
  C        14.4205697453        9.4121863995        9.0177236878
  C        13.9399355458       10.0452499683        7.7523032975
  C        14.7993121200        9.5454646226        6.5388906465
  C        13.5463849247        8.9231783807        9.9916846622
  C        12.0627167797        8.9929607744        9.8450535495
  C        11.6462094437       10.0837553885        8.7827382007
  C        12.4287868740        9.9997640914        7.4536123111
  C        11.4324184888        7.6036103403        9.7077961631
  C        10.5897840548        7.4131698058        8.5678633069
  C         9.6921608267        8.5528681557        8.1692732102
  C        10.0947046472        9.9618178348        8.5892028713
  N         9.3452290559       10.5642030714        9.8321268880
  C         9.8546647501       11.9365507265       10.2165024282
  O        11.5331379630        9.4685345936       11.1419381323
  O        11.5975414414        6.7821073728       10.6035611356
  C        10.0701321827        6.1179285560        8.2435365331
  O         9.3879563527        5.4620777844        9.1363638548
  O         8.6300343035        8.2956590391        7.5620449617
  O        13.9809357045        8.4442646368       11.1140990280
  O        14.4783302530        8.1637324677        6.3513785941
  O        16.1974524698        9.2785982256       10.5898763515
  O        18.8642241968        9.3926015835        9.6996260588
  N        10.1281592584        5.6052479959        7.0366756768
  C         7.8327166542       10.3616001163        9.8462425439
  H        16.9687717284        9.8640214713        4.7987024784
  H        19.2983158770        9.7732188896        5.2987427561
  H         9.7421818431       10.6215113539        7.7951213228
  H        14.9983638026        7.8074601653        5.6535404509
  H        14.2949130900       11.1336049258        7.8370497270
  H        12.0656971039       10.8048190529        6.7668094127
  H        12.1782923783        9.0716508699        6.8647298227
  H        18.0592001632        9.3823307633       10.3721307568
  H        15.0808315086        8.6885677627       11.1368623061
  H         7.6079432540        9.5202429852        9.2117595722
  H         7.5503979149       10.2177721156       10.9233192651
  H         7.2958566116       11.2575607631        9.6475247123
  H        10.8453538658       11.7628166712       10.6684161926
  H         9.8942566213       12.5921514845        9.3614509244
  H         9.2013273642       12.3235443972       10.9699500327
  H         9.8192280237        4.6272196241        6.8966870336
  H        10.8780961368        5.9211323745        6.4520048932
  H        11.7779003311        8.6931725005       11.6945263034
  H        11.8666199048       11.0748828713        9.2064988373
  C        14.4039342869       10.3364859461        5.2964804338
  H        20.1769827434        9.4817898933        7.4863898397
  H         9.5346361182        5.8650861808       10.0412867995
  H        14.9478163002       10.0640698838        4.4029834281
  H        13.3923400769       10.0767440594        5.0918667713
  H        14.4951428231       11.4271676021        5.5102798734
  H         9.7134875883        9.8802203715       10.5712769329
      57
 i =      915, time =      457.500, E =      -287.9415624939
  C        17.2540504780        9.7682054348        5.8662364772
  C        16.3484605663        9.6638276949        6.9269302433
  C        16.8479240217        9.6403652552        8.2718306446
  C        18.2527988996        9.5095076953        8.5050948301
  C        19.1139727389        9.6093979947        7.3577946077
  C        18.6284694248        9.7403141850        6.1006588455
  C        15.8288226039        9.4757932263        9.3678932496
  C        14.4205631301        9.4126628157        9.0182829139
  C        13.9405757367       10.0468987116        7.7538547898
  C        14.7986204524        9.5473199489        6.5398067055
  C        13.5442346960        8.9253674525        9.9896481538
  C        12.0596744548        8.9947216653        9.8439272438
  C        11.6458803700       10.0804617725        8.7817879994
  C        12.4267569268       10.0024016605        7.4521406172
  C        11.4355443464        7.6017224465        9.7071229451
  C        10.5878163073        7.4162432023        8.5669888880
  C         9.6882866973        8.5487875375        8.1687059884
  C        10.0953408301        9.9636598332        8.5927547928
  N         9.3451293671       10.5631944671        9.8334928747
  C         9.8551930797       11.9388738914       10.2185719539
  O        11.5342883039        9.4724010282       11.1382558085
  O        11.5958747523        6.7818437448       10.6051248853
  C        10.0736822743        6.1166370098        8.2429690248
  O         9.3879478918        5.4607530628        9.1353122688
  O         8.6316492790        8.2969480739        7.5618816600
  O        13.9801771372        8.4435032360       11.1106828686
  O        14.4782991877        8.1592982142        6.3521570980
  O        16.1978749509        9.2783163232       10.5891769291
  O        18.8675716952        9.3903072983        9.6994940068
  N        10.1292105918        5.6031102941        7.0349841072
  C         7.8314338662       10.3600576992        9.8481888570
  H        16.9713225312        9.8688654337        4.7971009153
  H        19.3119049936        9.7707037154        5.2950940969
  H         9.7472167031       10.6356323501        7.7869707246
  H        15.0000401523        7.8023542695        5.6580927975
  H        14.3027101908       11.1245302409        7.8449085993
  H        12.0665887239       10.8142643899        6.7703869576
  H        12.1820806026        9.0752981466        6.8806345654
  H        18.0715783142        9.3819596592       10.3705383829
  H        15.0913130834        8.6925217219       11.1359327273
  H         7.6145802578        9.5088314659        9.2217545200
  H         7.5515550833       10.2135030622       10.9255737277
  H         7.2818207549       11.2548286270        9.6459563180
  H        10.8421105923       11.7639373758       10.6731062933
  H         9.8763126725       12.5908246548        9.3539256304
  H         9.2003530994       12.3265982318       10.9718611854
  H         9.8326109091        4.6392637307        6.9060272554
  H        10.8850960314        5.9272432912        6.4662119051
  H        11.7720010648        8.6837800687       11.6902074163
  H        11.8657729941       11.0764924560        9.2061987803
  C        14.4056967045       10.3337557625        5.2966326855
  H        20.1785264705        9.4848016847        7.4793877238
  H         9.5223144116        5.8676691825       10.0333363288
  H        14.9452753726       10.0559803569        4.3918469669
  H        13.3845772562       10.0799474493        5.0795858236
  H        14.5004944009       11.4469806943        5.5192825389
  H         9.7289396182        9.8925492417       10.5725439364
      57
 i =      916, time =      458.000, E =      -287.9425840396
  C        17.2545406003        9.7693485439        5.8673485549
  C        16.3475680626        9.6653717941        6.9244674617
  C        16.8479573712        9.6406707149        8.2732056927
  C        18.2521441978        9.5095426486        8.5062831545
  C        19.1129933529        9.6106814056        7.3574358490
  C        18.6285477066        9.7403171661        6.0952465629
  C        15.8291094201        9.4728058002        9.3666060764
  C        14.4204565812        9.4131223040        9.0190004584
  C        13.9414593395       10.0488119863        7.7551786926
  C        14.7981315846        9.5491839852        6.5408917873
  C        13.5423441484        8.9276611224        9.9873909349
  C        12.0565672376        8.9967261295        9.8427925375
  C        11.6453957197       10.0770595039        8.7809109826
  C        12.4246351736       10.0049221305        7.4506542725
  C        11.4385376049        7.5999338898        9.7061893117
  C        10.5857945438        7.4197703692        8.5658114266
  C         9.6844843341        8.5442649304        8.1683114856
  C        10.0960422255        9.9657768589        8.5961336810
  N         9.3451183769       10.5618983677        9.8349622912
  C         9.8557645248       11.9409610185       10.2206384948
  O        11.5354404145        9.4761487583       11.1345960120
  O        11.5942676267        6.7814305389       10.6068374630
  C        10.0773635351        6.1154215856        8.2426245793
  O         9.3877875046        5.4593205415        9.1343698778
  O         8.6332428013        8.2983649449        7.5617304861
  O        13.9795676146        8.4427094459       11.1074804599
  O        14.4781146486        8.1549183302        6.3531960693
  O        16.1983970341        9.2779940550       10.5884517230
  O        18.8705654563        9.3879875160        9.6995780443
  N        10.1302448210        5.6008785114        7.0333612865
  C         7.8302959513       10.3585346651        9.8505031156
  H        16.9732549599        9.8733306696        4.7976278102
  H        19.3270684780        9.7685400945        5.2891773571
  H         9.7527887708       10.6491345577        7.7786329647
  H        15.0043122360        7.7959546630        5.6595827163
  H        14.3087781629       11.1136395721        7.8522863238
  H        12.0687570988       10.8231777488        6.7753740127
  H        12.1863938026        9.0795959085        6.8978423256
  H        18.0873161831        9.3812371314       10.3671421822
  H        15.0995859381        8.6967218456       11.1342918394
  H         7.6201836795        9.4968786400        9.2310392219
  H         7.5534736533       10.2081196802       10.9260986194
  H         7.2675223344       11.2539683721        9.6418309744
  H        10.8383866359       11.7659976786       10.6773805744
  H         9.8585294489       12.5898823809        9.3457134879
  H         9.1979771558       12.3304774660       10.9750632827
  H         9.8454529263        4.6510244825        6.9150173216
  H        10.8929688770        5.9343113941        6.4786455340
  H        11.7656247832        8.6756385107       11.6866875898
  H        11.8652242665       11.0770568930        9.2059448788
  C        14.4075551396       10.3312822873        5.2969027849
  H        20.1807652224        9.4880704174        7.4733668750
  H         9.5102057048        5.8699026677       10.0241222177
  H        14.9437306407       10.0481830717        4.3806718717
  H        13.3748718821       10.0833503711        5.0670230594
  H        14.5056447284       11.4639688401        5.5268502486
  H         9.7439770064        9.9071141292       10.5732256924
      57
 i =      917, time =      458.500, E =      -287.9422866065
  C        17.2549245788        9.7705010301        5.8682837682
  C        16.3465700941        9.6670235257        6.9218107091
  C        16.8477135737        9.6408419401        8.2747359595
  C        18.2516420119        9.5097463249        8.5071242596
  C        19.1120326948        9.6118459358        7.3574136324
  C        18.6285170911        9.7403071135        6.0898551186
  C        15.8294849896        9.4697525134        9.3650556212
  C        14.4202551752        9.4135642429        9.0198637247
  C        13.9425729884       10.0509514682        7.7562763840
  C        14.7978401369        9.5510319805        6.5421363852
  C        13.5407123396        8.9300526830        9.9849328668
  C        12.0534096575        8.9989666778        9.8416407213
  C        11.6447514634       10.0735810812        8.7801192415
  C        12.4224490035       10.0073849674        7.4492039368
  C        11.4413888949        7.5982500770        9.7049939764
  C        10.5837291343        7.4237103285        8.5643511751
  C         9.6807962383        8.5393541355        8.1681111909
  C        10.0967776630        9.9681982015        8.5992795348
  N         9.3452009488       10.5603542622        9.8365305217
  C         9.8563275837       11.9428526102       10.2226738425
  O        11.5365983078        9.4797469137       11.1309755399
  O        11.5927149721        6.7808752358       10.6086976864
  C        10.0811555033        6.1142877957        8.2424987304
  O         9.3874843707        5.4577607430        9.1334865890
  O         8.6347767923        8.2999056897        7.5615650360
  O        13.9791031920        8.4418863552       11.1044690872
  O        14.4777918865        8.1505844900        6.3544897002
  O        16.1990136160        9.2776243334       10.5877046338
  O        18.8732493844        9.3856361687        9.6998484526
  N        10.1313187425        5.5986926328        7.0318398167
  C         7.8292791034       10.3570336788        9.8531714958
  H        16.9745206878        9.8774142123        4.8003047117
  H        19.3431368565        9.7667017053        5.2816323229
  H         9.7591058614       10.6614235665        7.7708178612
  H        15.0109921723        7.7884264270        5.6583290761
  H        14.3132117842       11.1015192851        7.8591588293
  H        12.0721411421       10.8314738786        6.7816995411
  H        12.1910487262        9.0839865023        6.9157774596
  H        18.1059291829        9.3801483921       10.3624277735
  H        15.1056219749        8.7012039677       11.1318356968
  H         7.6247783819        9.4845773296        9.2397340247
  H         7.5561216978       10.2016963102       10.9250293692
  H         7.2533514140       11.2543411824        9.6353081590
  H        10.8344159502       11.7690476043       10.6812121640
  H         9.8410217032       12.5890998517        9.3372635250
  H         9.1943385552       12.3350610789       10.9793855577
  H         9.8572960602        4.6606574659        6.9233163751
  H        10.9017098197        5.9422068189        6.4892312385
  H        11.7586027426        8.6692992694       11.6835834085
  H        11.8649362648       11.0763439511        9.2056721540
  C        14.4094653288       10.3291194315        5.2972369613
  H        20.1835044088        9.4916127998        7.4683610640
  H         9.4983428644        5.8720579528       10.0142657941
  H        14.9429312407       10.0408879728        4.3700532050
  H        13.3641407524       10.0871889012        5.0544761864
  H        14.5105343220       11.4770452418        5.5326988735
  H         9.7585234987        9.9235077445       10.5735751690
      57
 i =      918, time =      459.000, E =      -287.9406019650
  C        17.2552036758        9.7716658250        5.8690157033
  C        16.3454758983        9.6687786421        6.9190032413
  C        16.8471895353        9.6408766051        8.2763934635
  C        18.2513005138        9.5101182458        8.5076100768
  C        19.1111002347        9.6128933317        7.3576917540
  C        18.6284574924        9.7402820987        6.0844861155
  C        15.8299402061        9.4666423260        9.3632562518
  C        14.4199661467        9.4139875952        9.0208533287
  C        13.9438927181       10.0532575019        7.7571443763
  C        14.7977423150        9.5528325157        6.5435246718
  C        13.5393426810        8.9325239369        9.9823059695
  C        12.0502316085        9.0014233918        9.8404695823
  C        11.6439458094       10.0700705866        8.7794265722
  C        12.4202405894       10.0098389944        7.4478549801
  C        11.4440776536        7.5966821075        9.7035460926
  C        10.5816405950        7.4280015395        8.5626378931
  C         9.6772818130        8.5341328321        8.1681262444
  C        10.0975180434        9.9709331384        8.6021283079
  N         9.3453792136       10.5586125480        9.8381801988
  C         9.8568156240       11.9445882436       10.2246445159
  O        11.5377588099        9.4831598004       11.1274202998
  O        11.5912178673        6.7801902815       10.6106919751
  C        10.0850175502        6.1132460010        8.2425835420
  O         9.3870503820        5.4560587134        9.1326127936
  O         8.6362049643        8.3015599854        7.5613589171
  O        13.9787805058        8.4410407121       11.1016380754
  O        14.4773664660        8.1462950135        6.3560012422
  O        16.1997160251        9.2772030088       10.5869389211
  O        18.8756695901        9.3832590943        9.7002583982
  N        10.1324945113        5.5967042713        7.0304479374
  C         7.8283605247       10.3555648020        9.8561520685
  H        16.9750363903        9.8811080718        4.8050043041
  H        19.3592896450        9.7651710423        5.2732107768
  H         9.7662818219       10.6719544621        7.7641575396
  H        15.0195637588        7.7801716757        5.6550413653
  H        14.3161462916       11.0889502172        7.8654900010
  H        12.0766287462       10.8390915427        6.7892049043
  H        12.1958233745        9.0878074777        6.9337393999
  H        18.1266064610        9.3786855065       10.3571218757
  H        15.1094030629        8.7059712396       11.1285062011
  H         7.6283929596        9.4722478980        9.2479602464
  H         7.5594180789       10.1943413323       10.9226120733
  H         7.2398178907       11.2552348557        9.6266227338
  H        10.8304887704       11.7731072715       10.6845827203
  H         9.8239879892       12.5882417072        9.3290902648
  H         9.1896849606       12.3401537295       10.9845333387
  H         9.8676758010        4.6663376772        6.9305861219
  H        10.9110861291        5.9506806168        6.4979792623
  H        11.7508473508        8.6652294673       11.6806044383
  H        11.8648836527       11.0741936222        9.2053450872
  C        14.4113697952       10.3273073926        5.2975757734
  H        20.1864972564        9.4954332757        7.4644219412
  H         9.4868080754        5.8744364789       10.0045105210
  H        14.9426414197       10.0343166082        4.3606041726
  H        13.3533718310       10.0916597442        5.0423059657
  H        14.5151062344       11.4853838696        5.5365899215
  H         9.7724800622        9.9411731961       10.5739135907
      57
 i =      919, time =      459.500, E =      -287.9378907488
  C        17.2553837831        9.7728511914        5.8695343199
  C        16.3442886511        9.6706423005        6.9160745338
  C        16.8463819313        9.6407728543        8.2781558554
  C        18.2511221905        9.5106593729        8.5077410499
  C        19.1102030521        9.6138317974        7.3582327177
  C        18.6284487383        9.7402398657        6.0791110095
  C        15.8304700385        9.4634657304        9.3612180272
  C        14.4195966058        9.4143955141        9.0219521529
  C        13.9453962555       10.0556728948        7.7577849398
  C        14.7978331649        9.5545663331        6.5450475759
  C        13.5382266140        8.9350698772        9.9795286614
  C        12.0470459988        9.0040871443        9.8392713567
  C        11.6429722362       10.0665474346        8.7788402508
  C        12.4180429028       10.0123429575        7.4466693246
  C        11.4466007899        7.5952298004        9.7018522905
  C        10.5795388033        7.4326034320        8.5606943262
  C         9.6739782352        8.5286512585        8.1683758915
  C        10.0982439888        9.9739954634        8.6046447619
  N         9.3456537336       10.5567166020        9.8398988344
  C         9.8571564553       11.9462217473       10.2265335508
  O        11.5389231837        9.4863842517       11.1239283163
  O        11.5897677700        6.7793869534       10.6128133991
  C        10.0889295844        6.1122992498        8.2428684081
  O         9.3864962479        5.4541900693        9.1316945612
  O         8.6374896134        8.3033272919        7.5610844283
  O        13.9785931868        8.4401748524       11.0989601224
  O        14.4768843089        8.1420153799        6.3576857420
  O        16.2004987120        9.2767250209       10.5861498422
  O        18.8779019140        9.3808497138        9.7007459520
  N        10.1338413639        5.5950302483        7.0291935060
  C         7.8275122617       10.3541269236        9.8594060414
  H        16.9746969047        9.8844409941        4.8114841346
  H        19.3747924178        9.7639237397        5.2646123299
  H         9.7744016994       10.6803663085        7.7591138371
  H        15.0293575293        7.7716756424        5.6506575221
  H        14.3177959814       11.0767600638        7.8713021946
  H        12.0820958241       10.8460777472        6.7977131008
  H        12.2005206482        9.0903914153        6.9511278104
  H        18.1483938527        9.3768355530       10.3521506886
  H        15.1109639766        8.7110359139       11.1242662788
  H         7.6310981702        9.4601863618        9.2559087591
  H         7.5632629794       10.1861273567       10.9191831981
  H         7.2273667480       11.2559367134        9.6160009261
  H        10.8268912713       11.7782035253       10.6875132258
  H         9.8075296835       12.5870808567        9.3216503442
  H         9.1843065854       12.3455497531       10.9901668478
  H         9.8763290703        4.6666730213        6.9366108969
  H        10.9207696227        5.9594630054        6.5050528399
  H        11.7422788220        8.6637284358       11.6775356527
  H        11.8650520024       11.0705165342        9.2049580187
  C        14.4132227509       10.3258567297        5.2978626447
  H        20.1894930896        9.4995582186        7.4615713717
  H         9.4756037473        5.8773618433        9.9955486075
  H        14.9426523144       10.0286190967        4.3528162982
  H        13.3434330781       10.0969435170        5.0307915984
  H        14.5193535672       11.4885064331        5.5383797234
  H         9.7858703358        9.9595984189       10.5746139276
      57
 i =      920, time =      460.000, E =      -287.9348680615
  C        17.2554706187        9.7740429970        5.8698323814
  C        16.3430328528        9.6725859340        6.9131075035
  C        16.8453048080        9.6405309970        8.2799662316
  C        18.2511086307        9.5113602724        8.5075215851
  C        19.1093653554        9.6146535309        7.3589870015
  C        18.6285647547        9.7401787112        6.0738019932
  C        15.8310615601        9.4602690267        9.3589922324
  C        14.4191617029        9.4147857744        9.0231204274
  C        13.9470302157       10.0580907338        7.7581899451
  C        14.7981053291        9.5561855432        6.5466680206
  C        13.5373710922        8.9376397294        9.9766694259
  C        12.0439232596        9.0068982856        9.8380604334
  C        11.6418415224       10.0630883328        8.7783750885
  C        12.4159289284       10.0149002654        7.4457291328
  C        11.4489127214        7.5939165141        9.6999546676
  C        10.5774720782        7.4373906037        8.5585816650
  C         9.6709775475        8.5230583721        8.1688711011
  C        10.0989287210        9.9773333794        8.6067626624
  N         9.3460181803       10.5547437921        9.8416409920
  C         9.8572690843       11.9477781547       10.2282964696
  O        11.5400697752        9.4893732188       11.1205521596
  O        11.5883808792        6.7784932828       10.6150137023
  C        10.0927999719        6.1114663476        8.2433333523
  O         9.3858446580        5.4521662959        9.1307014534
  O         8.6385727807        8.3051759851        7.5607194040
  O        13.9785375706        8.4393068209       11.0964548771
  O        14.4764045202        8.1377842830        6.3594616706
  O        16.2013416265        9.2761953287       10.5853434762
  O        18.8799958532        9.3784451869        9.7012250214
  N        10.1353946891        5.5937676574        7.0280951724
  C         7.8267250335       10.3527397892        9.8628270789
  H        16.9733823365        9.8873980230        4.8192546748
  H        19.3886936597        9.7629607114        5.2566156815
  H         9.7833385021       10.6862801950        7.7560947977
  H        15.0394552181        7.7636130849        5.6462689175
  H        14.3183944292       11.0660610810        7.8765355317
  H        12.0882885175       10.8524184904        6.8068413790
  H        12.2048792102        9.0910833235        6.9670864517
  H        18.1697256925        9.3746216664       10.3487209040
  H        15.1103348472        8.7162992722       11.1191956414
  H         7.6329317500        9.4489167646        9.2636309892
  H         7.5674557681       10.1772763293       10.9152290053
  H         7.2166368058       11.2557765006        9.6038846069
  H        10.8239656905       11.7842601604       10.6899830476
  H         9.7920367790       12.5854480302        9.3154837437
  H         9.1786237200       12.3509291298       10.9958128282
  H         9.8830637501        4.6610008461        6.9411779811
  H        10.9301717610        5.9680878066        6.5105506377
  H        11.7330190597        8.6649606979       11.6743186125
  H        11.8654357781       11.0653770733        9.2045454948
  C        14.4149505000       10.3247879302        5.2980412723
  H        20.1921897137        9.5039382230        7.4598750340
  H         9.4649090855        5.8810692261        9.9881402846
  H        14.9427982279       10.0240043991        4.3472214645
  H        13.3352473275       10.1030753303        5.0203882274
  H        14.5232169545       11.4861558135        5.5379613810
  H         9.7985171180        9.9779205737       10.5760555490
      57
 i =      921, time =      460.500, E =      -287.9322900293
  C        17.2554758136        9.7752456115        5.8699224947
  C        16.3417134179        9.6746113762        6.9101363916
  C        16.8439620683        9.6401502041        8.2817946035
  C        18.2512541213        9.5122194891        8.5069656489
  C        19.1085958450        9.6153673262        7.3599121557
  C        18.6288679542        9.7400961329        6.0685493935
  C        15.8317121160        9.4570449556        9.3566002249
  C        14.4186717617        9.4151649203        9.0243340030
  C        13.9487643882       10.0604442082        7.7583636448
  C        14.7985518169        9.5576738866        6.5483735842
  C        13.5367599108        8.9402250134        9.9737503693
  C        12.0408809826        9.0098385326        9.8368319920
  C        11.6405485524       10.0597053156        8.7780328394
  C        12.4139328433       10.0175374569        7.4450898116
  C        11.4510125109        7.5927390802        9.6978719524
  C        10.5754546804        7.4423122386        8.5563322056
  C         9.6683097467        8.5174115333        8.1696216187
  C        10.0995630836        9.9809349093        8.6084727292
  N         9.3464697811       10.5527370132        9.8433904905
  C         9.8570821531       11.9493060897       10.2299270988
  O        11.5411942827        9.4921467537       11.1172789247
  O        11.5870481911        6.7775258299       10.6172759000
  C        10.0966018275        6.1107489230        8.2439595516
  O         9.3851111511        5.4499737445        9.1296013019
  O         8.6394214536        8.3071037875        7.5602390051
  O        13.9786065884        8.4384405632       11.0940967214
  O        14.4759752892        8.1335710629        6.3612780519
  O        16.2022374884        9.2756124668       10.5845101471
  O        18.8820432334        9.3760430989        9.7016095345
  N        10.1371947372        5.5929201277        7.0271413594
  C         7.8259814345       10.3513938023        9.8663583174
  H        16.9709545387        9.8900341638        4.8278249986
  H        19.4004132977        9.7622652014        5.2497331735
  H         9.7930367371       10.6895957006        7.7552715744
  H        15.0491435817        7.7564732195        5.6428183823
  H        14.3182258360       11.0577465598        7.8812430554
  H        12.0950191608       10.8582732926        6.8163064238
  H        12.2087590806        9.0894336412        6.9811597105
  H        18.1893142290        9.3720394795       10.3480247352
  H        15.1075908232        8.7217245727       11.1133460021
  H         7.6339863521        9.4387413525        9.2712940020
  H         7.5718361844       10.1678750149       10.9112380367
  H         7.2079955523       11.2541982273        9.5905525245
  H        10.8219543140       11.7912771801       10.6920192286
  H         9.7776143500       12.5832105679        9.3109232236
  H         9.1729660533       12.3560648558       11.0011000157
  H         9.8880870764        4.6495859532        6.9442916833
  H        10.9388505716        5.9762326104        6.5147081849
  H        11.7230917880        8.6688933150       11.6709496127
  H        11.8660439635       11.0588686689        9.2041682475
  C        14.4165182001       10.3240824839        5.2980690591
  H        20.1943603664        9.5085876523        7.4593429125
  H         9.4546883662        5.8857546390        9.9827013760
  H        14.9429672393       10.0205361067        4.3440971204
  H        13.3294044565       10.1101223964        5.0113141079
  H        14.5267316352       11.4784004589        5.5353275807
  H         9.8104906550        9.9956033829       10.5786046237
      57
 i =      922, time =      461.000, E =      -287.9307543842
  C        17.2554127990        9.7764570919        5.8698245319
  C        16.3403409142        9.6767113954        6.9072078041
  C        16.8423651655        9.6396310417        8.2836012781
  C        18.2515488025        9.5132317196        8.5060948210
  C        19.1079050908        9.6159791258        7.3609614982
  C        18.6294061597        9.7399898814        6.0633759723
  C        15.8324179359        9.4537998553        9.3540757261
  C        14.4181400839        9.4155397065        9.0255614642
  C        13.9505629503       10.0626636530        7.7583105048
  C        14.7991635622        9.5590108295        6.5501444077
  C        13.5363767439        8.9428061622        9.9708052695
  C        12.0379506087        9.0128746826        9.8355872065
  C        11.6390934396       10.0564198896        8.7778142169
  C        12.4120937225       10.0202451169        7.4447997425
  C        11.4528912655        7.5916983997        9.6956350693
  C        10.5735109630        7.4472953762        8.5539901555
  C         9.6660096406        8.5117914102        8.1706289795
  C        10.1001400940        9.9847630636        8.6097710670
  N         9.3470049035       10.5507419810        9.8451271989
  C         9.8565327401       11.9508404764       10.2314183142
  O        11.5422854073        9.4947238848       11.1141040143
  O        11.5857658807        6.7765063629       10.6195709738
  C        10.1002906997        6.1101507866        8.2447232259
  O         9.3843161289        5.4476160552        9.1283844200
  O         8.6400028481        8.3091001623        7.5596226597
  O        13.9787936053        8.4375840916       11.0918720988
  O        14.4756392549        8.1293682175        6.3630854681
  O        16.2031754868        9.2749786143       10.5836417115
  O        18.8841182788        9.3736518990        9.7018157501
  N        10.1392566037        5.5924347033        7.0263202102
  C         7.8252749242       10.3500804718        9.8699284564
  H        16.9672754694        9.8924019079        4.8365967307
  H        19.4094512661        9.7618280731        5.2443681319
  H         9.8033441698       10.6903200910        7.7566761235
  H        15.0577842717        7.7506846488        5.6410973144
  H        14.3175574887       11.0526477653        7.8854588584
  H        12.1020587376       10.8638173006        6.8257592708
  H        12.2120602769        9.0852358700        6.9929683761
  H        18.2059128637        9.3690966988       10.3511412067
  H        15.1028207385        8.7272296286       11.1068312792
  H         7.6343496455        9.4299649207        9.2789991383
  H         7.5762130666       10.1580498266       10.9077376537
  H         7.2017748419       11.2507737323        9.5763360233
  H        10.8210465383       11.7992253657       10.6936239840
  H         9.7644204505       12.5803091819        9.3082256985
  H         9.1676573861       12.3607266198       11.0056736925
  H         9.8917880476        4.6335643734        6.9460298150
  H        10.9463647113        5.9835652607        6.5177192905
  H        11.7125990915        8.6753195109       11.6675451689
  H        11.8668953533       11.0511901475        9.2039187792
  C        14.4178921161       10.3237122150        5.2979130813
  H        20.1958093902        9.5134955167        7.4599866229
  H         9.4449276978        5.8914682173        9.9794120033
  H        14.9431058780       10.0182463803        4.3436122094
  H        13.3263471597       10.1180724042        5.0037814406
  H        14.5299407865       11.4655850480        5.5305389347
  H         9.8218061249       10.0120908750       10.5825528052
      57
 i =      923, time =      461.500, E =      -287.9305050067
  C        17.2552963180        9.7776778117        5.8695635687
  C        16.3389226610        9.6788834863        6.9043595737
  C        16.8405245341        9.6389732765        8.2853498440
  C        18.2519792299        9.5143933140        8.5049351643
  C        19.1072990489        9.6164973101        7.3620904173
  C        18.6302126771        9.7398575473        6.0583006123
  C        15.8331783475        9.4505314554        9.3514481772
  C        14.4175794650        9.4159197495        9.0267727132
  C        13.9523994579       10.0647012497        7.7580380298
  C        14.7999318916        9.5601822672        6.5519648030
  C        13.5362004812        8.9453705129        9.9678591195
  C        12.0351559726        9.0159786822        9.8343247874
  C        11.6374732715       10.0532399594        8.7777162805
  C        12.4104398486       10.0229931395        7.4448921871
  C        11.4545469774        7.5907911898        9.6932727279
  C        10.5716614197        7.4522786567        8.5515961122
  C         9.6640957160        8.5062627963        8.1718901827
  C        10.1006593010        9.9887799926        8.6106724507
  N         9.3476235732       10.5487915281        9.8468420192
  C         9.8555699382       11.9524112362       10.2327738524
  O        11.5433328721        9.4971416323       11.1110087989
  O        11.5845260365        6.7754549533       10.6218733827
  C        10.1038320287        6.1096726043        8.2455996949
  O         9.3834794552        5.4451006470        9.1270576534
  O         8.6402920215        8.3111596392        7.5588517605
  O        13.9790925757        8.4367434144       11.0897614785
  O        14.4754280036        8.1251641268        6.3648516663
  O        16.2041475397        9.2742955184       10.5827263607
  O        18.8862765942        9.3712737942        9.7017809398
  N        10.1415853056        5.5922128532        7.0256166391
  C         7.8246047362       10.3487834383        9.8734808488
  H        16.9622047254        9.8945658230        4.8449646768
  H        19.4154893168        9.7616417873        5.2407577299
  H         9.8140805100       10.6885990040        7.7601859881
  H        15.0649213937        7.7465380569        5.6416747812
  H        14.3166031042       11.0513710995        7.8892183786
  H        12.1091919462       10.8692652468        6.8348684780
  H        12.2147576999        9.0785734776        7.0023295008
  H        18.2187054384        9.3657967813       10.3587766608
  H        15.0961141902        8.7327255699       11.0997868439
  H         7.6341102995        9.4228006897        9.2868262996
  H         7.5804063112       10.1479066461       10.9052227574
  H         7.1981931279       11.2452068128        9.5615200503
  H        10.8213410084       11.8080953529       10.6947795999
  H         9.7525561962       12.5767490542        9.3075236818
  H         9.1629562816       12.3647286100       11.0092553248
  H         9.8946898422        4.6146110625        6.9465358890
  H        10.9523731580        5.9898224982        6.5197478661
  H        11.7016482305        8.6838829969       11.6643149061
  H        11.8680207720       11.0425956502        9.2039143654
  C        14.4190508292       10.3236314089        5.2975512432
  H        20.1964015203        9.5186560792        7.4618124516
  H         9.4355702313        5.8981245969        9.9781491926
  H        14.9432221682       10.0171068059        4.3457934587
  H        13.3263183513       10.1268837774        4.9979248425
  H        14.5329250293       11.4483110160        5.5237156025
  H         9.8324842249       10.0269645836       10.5880915576
      57
 i =      924, time =      462.000, E =      -287.9312845778
  C        17.2551406831        9.7789124004        5.8691640605
  C        16.3374608236        9.6811329743        6.9016177161
  C        16.8384453790        9.6381739569        8.2870092119
  C        18.2525299953        9.5157048501        8.5035128011
  C        19.1067783654        9.6169325128        7.3632587689
  C        18.6313085886        9.7396962856        6.0533331040
  C        15.8339968601        9.4472250103        9.3487379761
  C        14.4170012289        9.4163179243        9.0279406750
  C        13.9542621079       10.0665391462        7.7575556834
  C        14.8008506681        9.5611808327        6.5538259081
  C        13.5362070565        8.9479154011        9.9649242022
  C        12.0325108811        9.0191319747        9.8330395812
  C        11.6356791899       10.0501579282        8.7777335327
  C        12.4089876409       10.0257361668        7.4453874698
  C        11.4559845924        7.5900104437        9.6908070041
  C        10.5699213232        7.4572185896        8.5491819093
  C         9.6625692725        8.5008686445        8.1734012138
  C        10.1011267109        9.9929530640        8.6112086865
  N         9.3483323259       10.5469024511        9.8485408433
  C         9.8541532061       11.9540440211       10.2340087896
  O        11.5443286627        9.4994552978       11.1079584840
  O        11.5833156499        6.7743880291       10.6241638682
  C        10.1072048325        6.1093117065        8.2465667610
  O         9.3826179781        5.4424345066        9.1256397058
  O         8.6402709847        8.3132850914        7.5579082828
  O        13.9794991474        8.4359215127       11.0877387217
  O        14.4753614693        8.1209377341        6.3665651228
  O        16.2051500023        9.2735631041       10.5817476878
  O        18.8885463509        9.3689015469        9.7014755075
  N        10.1441857356        5.5921357650        7.0250159722
  C         7.8239751046       10.3474773735        9.8769825024
  H        16.9555972209        9.8965972142        4.8523765494
  H        19.4183801299        9.7617018724        5.2389818771
  H         9.8250558980       10.6846961669        7.7655401422
  H        15.0702974253        7.7441832714        5.6448980471
  H        14.3154862912       11.0542402460        7.8925447769
  H        12.1162375024       10.8748527210        6.8433499601
  H        12.2168948809        9.0697953798        7.0092417657
  H        18.2274818881        9.3621338847       10.3710938373
  H        15.0875388343        8.7381251262       11.0923539127
  H         7.6333504063        9.4173596734        9.2948389769
  H         7.5842627544       10.1375224972       10.9041125707
  H         7.1973655232       11.2373147889        9.5463088041
  H        10.8228426011       11.8179164009       10.6954397997
  H         9.7420560888       12.5725924433        9.3088323947
  H         9.1590408428       12.3679372680       11.0116543265
  H         9.8973504011        4.5945494917        6.9459766437
  H        10.9566544013        5.9948234803        6.5209083842
  H        11.6903279157        8.6941199010       11.6615497847
  H        11.8694644073       11.0333636888        9.2042925958
  C        14.4199843770       10.3237759777        5.2969701656
  H        20.1960642757        9.5240767268        7.4648327866
  H         9.4265192426        5.9055227771        9.9785261126
  H        14.9433864389       10.0170346792        4.3505469847
  H        13.3293830185       10.1365066044        4.9938043149
  H        14.5358104519       11.4274100765        5.5150191755
  H         9.8425373101       10.0399685571       10.5953004777
      57
 i =      925, time =      462.500, E =      -287.9323311395
  C        17.2549610383        9.7801490311        5.8686517103
  C        16.3359776496        9.6834343715        6.8990436726
  C        16.8361631230        9.6372409358        8.2885249996
  C        18.2531747472        9.5171488492        8.5018769227
  C        19.1063472163        9.6172899009        7.3644110967
  C        18.6326840636        9.7395055943        6.0485600523
  C        15.8348670010        9.4439102711        9.3460031649
  C        14.4164248745        9.4167434222        9.0290213052
  C        13.9561230008       10.0681614044        7.7568834507
  C        14.8019006806        9.5619882666        6.5556935862
  C        13.5363700100        8.9504042499        9.9620505217
  C        12.0300649781        9.0222711811        9.8317447762
  C        11.6337273797       10.0472054406        8.7778582741
  C        12.4077673772       10.0283725843        7.4462859689
  C        11.4571905072        7.5893593932        9.6882954280
  C        10.5683310306        7.4620038264        8.5468131357
  C         9.6614410669        8.4957239372        8.1751303813
  C        10.1015464432        9.9971828985        8.6114190421
  N         9.3491328492       10.5451082356        9.8502163330
  C         9.8522771437       11.9557315580       10.2351277441
  O        11.5452501503        9.5016965603       11.1049560756
  O        11.5821378613        6.7733366608       10.6263932388
  C        10.1103425822        6.1090690617        8.2475875206
  O         9.3817601177        5.4396677049        9.1241810126
  O         8.6399287354        8.3154514739        7.5567910404
  O        13.9800034597        8.4351323876       11.0858057116
  O        14.4754492610        8.1167319221        6.3682060455
  O        16.2061666032        9.2727917783       10.5807016622
  O        18.8908869639        9.3665588423        9.7009134393
  N        10.1470231013        5.5920858233        7.0245167184
  C         7.8234057466       10.3461503874        9.8803679569
  H        16.9474310309        9.8985317522        4.8582600626
  H        19.4180928999        9.7620062561        5.2389986062
  H         9.8358833817       10.6790579550        7.7722448723
  H        15.0737645180        7.7436723867        5.6508397842
  H        14.3142419319       11.0612070227        7.8953801861
  H        12.1229371687       10.8807120645        6.8508415370
  H        12.2185323310        9.0596175803        7.0137342793
  H        18.2325194839        9.3581580600       10.3874283762
  H        15.0772897570        8.7432534995       11.0848022296
  H         7.6321558806        9.4137385129        9.3029449021
  H         7.5876000736       10.1271326101       10.9047282358
  H         7.1993207696       11.2271611206        9.5310769484
  H        10.8254359210       11.8285877387       10.6955155671
  H         9.7330678566       12.5680283765        9.3120284399
  H         9.1560696581       12.3702187502       11.0127324562
  H         9.9002441429        4.5754105831        6.9445258839
  H        10.9590373895        5.9983866711        6.5212396083
  H        11.6788942199        8.7053124069       11.6596526400
  H        11.8712563566       11.0239378679        9.2051975775
  C        14.4206771103       10.3240580012        5.2961743957
  H        20.1947956921        9.5296854090        7.4690162498
  H         9.4178056784        5.9132495907        9.9799585547
  H        14.9437282859       10.0178953148        4.3575826978
  H        13.3353804201       10.1467214060        4.9914776664
  H        14.5387268479       11.4043327971        5.5048053452
  H         9.8517835067       10.0507843896       10.6040125246
      57
 i =      926, time =      463.000, E =      -287.9326793947
  C        17.2547680166        9.7813898108        5.8680396128
  C        16.3344803175        9.6857855709        6.8966667881
  C        16.8336938923        9.6361740905        8.2898609786
  C        18.2538895863        9.5187209426        8.5000649284
  C        19.1060002762        9.6175798928        7.3655057637
  C        18.6343233004        9.7392835868        6.0440236053
  C        15.8357914905        9.4405816641        9.3432733582
  C        14.4158639049        9.4172109614        9.0299829242
  C        13.9579829364       10.0695993221        7.7560410363
  C        14.8030713789        9.5626007354        6.5575536082
  C        13.5366606116        8.9528286533        9.9592540095
  C        12.0278384148        9.0253648786        9.8304412302
  C        11.6316168419       10.0443800680        8.7780812213
  C        12.4067876345       10.0308213559        7.4475798193
  C        11.4581682626        7.5888323939        9.6857707351
  C        10.5669126936        7.4665759189        8.5445295195
  C         9.6606923200        8.4908836983        8.1770539092
  C        10.1019318280       10.0014045718        8.6113641200
  N         9.3500384592       10.5434138628        9.8518885487
  C         9.8499395488       11.9574727515       10.2361544546
  O        11.5460852619        9.5039260820       11.1019698530
  O        11.5809825913        6.7723201343       10.6285354421
  C        10.1132160156        6.1089403192        8.2486343492
  O         9.3809245543        5.4368264124        9.1227231175
  O         8.6392626611        8.3176572294        7.5554941585
  O        13.9805991152        8.4343807134       11.0839440464
  O        14.4756879981        8.1125516525        6.3697885398
  O        16.2071928975        9.2719846799       10.5795736426
  O        18.8932520381        9.3642424614        9.7001406558
  N        10.1500872847        5.5919579912        7.0241169003
  C         7.8229157752       10.3447723285        9.8836281765
  H        16.9376740379        9.9004115711        4.8622677790
  H        19.4147998878        9.7625557636        5.2405930724
  H         9.8462506775       10.6722194984        7.7797024533
  H        15.0754310543        7.7448942757        5.6593614651
  H        14.3127918541       11.0719028535        7.8976650725
  H        12.1291392808       10.8869747307        6.8571364661
  H        12.2197825459        9.0488327303        7.0160059224
  H        18.2346802883        9.3538904171       10.4066676768
  H        15.0654946333        8.7479858939       11.0773443792
  H         7.6305988194        9.4118744381        9.3110910195
  H         7.5903115797       10.1168868188       10.9072210718
  H         7.2039669887       11.2148758055        9.5159919422
  H        10.8289248778       11.8401085787       10.6948983206
  H         9.7255888692       12.5632697801        9.3168745031
  H         9.1540766496       12.3715243288       11.0124735351
  H         9.9037811966        4.5587531121        6.9423398318
  H        10.9595182255        6.0004618935        6.5207336023
  H        11.6674841315        8.7167864829       11.6590317249
  H        11.8734410492       11.0146785000        9.2067749494
  C        14.4211311996       10.3243674259        5.2951731275
  H        20.1926603950        9.5354619292        7.4743549658
  H         9.4093755847        5.9209037397        9.9817651064
  H        14.9444367691       10.0194969565        4.3665253077
  H        13.3439826559       10.1573727630        4.9908900211
  H        14.5418837047       11.3806639374        5.4934199808
  H         9.8600964731       10.0593468457       10.6139884361
      57
 i =      927, time =      463.500, E =      -287.9315895323
  C        17.2545692528        9.7826292492        5.8673331373
  C        16.3329871979        9.6881672915        6.8945301744
  C        16.8310738397        9.6349812361        8.2909722875
  C        18.2546430282        9.5204049915        8.4981285334
  C        19.1057312014        9.6178111446        7.3664955193
  C        18.6361818316        9.7390302674        6.0398065524
  C        15.8367666523        9.4372572440        9.3405978974
  C        14.4153356090        9.4177328614        9.0307875232
  C        13.9598362338       10.0708966572        7.7550579378
  C        14.8043430361        9.5630133903        6.5593787504
  C        13.5370467096        8.9551640614        9.9565674356
  C        12.0258657414        9.0283583748        9.8291405337
  C        11.6293638845       10.0417004961        8.7783907996
  C        12.4060589688       10.0329861384        7.4492410769
  C        11.4589156556        7.5884273584        9.6832844026
  C        10.5656986919        7.4708446193        8.5423859578
  C         9.6602974731        8.4864350611        8.1791272533
  C        10.1022966688       10.0055150157        8.6111180226
  N         9.3510589802       10.5418298498        9.8535730327
  C         9.8471713411       11.9592434884       10.2371095987
  O        11.5468167585        9.5061879969       11.0989919069
  O        11.5798480998        6.7713643446       10.6305501574
  C        10.1157773707        6.1089208795        8.2496717676
  O         9.3801348755        5.4339580993        9.1213176648
  O         8.6382827720        8.3198859739        7.5540260787
  O        13.9812739660        8.4336757379       11.0821506958
  O        14.4760605778        8.1084383312        6.3713308845
  O        16.2082184801        9.2711509324       10.5783569636
  O        18.8955636967        9.3619640422        9.6992293392
  N        10.1533450337        5.5916680116        7.0238238903
  C         7.8225336514       10.3433183576        9.8867517746
  H        16.9264383109        9.9022440977        4.8642117947
  H        19.4088628184        9.7633502658        5.2433906268
  H         9.8557406180       10.6648717276        7.7871254121
  H        15.0755928710        7.7475982615        5.6700264477
  H        14.3109899489       11.0855946036        7.8992913892
  H        12.1346879317       10.8936408215        6.8620659470
  H        12.2207584469        9.0383784644        7.0162909251
  H        18.2350549911        9.3493925459       10.4272197138
  H        15.0523946933        8.7521640306       11.0702592621
  H         7.6287549462        9.4116190048        9.3191246974
  H         7.5923097126       10.1070376027       10.9115512886
  H         7.2110729183       11.2008215593        9.5012756604
  H        10.8330122487       11.8523879863       10.6934661850
  H         9.7196327883       12.5586222821        9.3229830259
  H         9.1530262603       12.3718468638       11.0109588589
  H         9.9082377064        4.5459084869        6.9395702691
  H        10.9582023315        6.0010595227        6.5193290057
  H        11.6563031023        8.7277991326       11.6600827224
  H        11.8760406315       11.0059965655        9.2091439738
  C        14.4213535039       10.3245721532        5.2939932861
  H        20.1898016137        9.5413408514        7.4807956308
  H         9.4012504842        5.9280148782        9.9832493420
  H        14.9457468311       10.0215859222        4.3768187443
  H        13.3546057154       10.1681969004        4.9919229139
  H        14.5455175690       11.3584586570        5.4813561005
  H         9.8672529906       10.0656225850       10.6247969233
      57
 i =      928, time =      464.000, E =      -287.9289123424
  C        17.2543654604        9.7838724118        5.8665196268
  C        16.3315062679        9.6905771602        6.8926558895
  C        16.8283231974        9.6336626059        8.2918253373
  C        18.2554071560        9.5221959274        8.4961060613
  C        19.1055283021        9.6179945101        7.3673442678
  C        18.6382111036        9.7387442957        6.0359659080
  C        15.8377953537        9.4339305685        9.3380060402
  C        14.4148526579        9.4183253386        9.0314054781
  C        13.9616946176       10.0721228197        7.7539599082
  C        14.8057039100        9.5632293746        6.5611559822
  C        13.5374977989        8.9574051262        9.9539995468
  C        12.0241632873        9.0312191240        9.8278463377
  C        11.6269720991       10.0391678775        8.7787774792
  C        12.4055806923       10.0347999322        7.4512426197
  C        11.4594388354        7.5881384012        9.6808693402
  C        10.5647103043        7.4747551517        8.5404183411
  C         9.6602145212        8.4824267061        8.1813139769
  C        10.1026594244       10.0094375150        8.6107632067
  N         9.3522120950       10.5403496292        9.8553021734
  C         9.8440005492       11.9610231143       10.2380234258
  O        11.5474349607        9.5085362606       11.0959974968
  O        11.5787242992        6.7704867352       10.6324137491
  C        10.1180026773        6.1090043359        8.2506715029
  O         9.3794072237        5.4310872583        9.1200000991
  O         8.6370016258        8.3221384703        7.5523907026
  O        13.9820180003        8.4330199529       11.0804103427
  O        14.4765397798        8.1044079349        6.3728777622
  O        16.2092419358        9.2702937586       10.5770368117
  O        18.8977611929        9.3597168918        9.6982511109
  N        10.1567851828        5.5911521517        7.0236485097
  C         7.8222896738       10.3417491644        9.8897718283
  H        16.9138490676        9.9040263666        4.8641408739
  H        19.4007779622        9.7643971425        5.2468871712
  H         9.8639997240       10.6577216394        7.7936924324
  H        15.0747558295        7.7514200525        5.6822335877
  H        14.3086360098       11.1014301868        7.9001476071
  H        12.1395172422       10.9006526068        6.8656011572
  H        12.2215761138        9.0290905323        7.0148571074
  H        18.2347583232        9.3447029108       10.4475450438
  H        15.0381849685        8.7556737218       11.0637756035
  H         7.6266809476        9.4127167655        9.3269184383
  H         7.5935642393       10.0977915918       10.9175300822
  H         7.2203412150       11.1854088500        9.4869798677
  H        10.8373760292       11.8654068216       10.6910880086
  H         9.7151227246       12.5544020137        9.3299041529
  H         9.1527854565       12.3712392244       11.0083615042
  H         9.9138083218        4.5377179971        6.9363307063
  H        10.9552971246        6.0002755188        6.5169109033
  H        11.6454468066        8.7377962224       11.6631139992
  H        11.8790795909       10.9981875328        9.2124062920
  C        14.4213634618       10.3245336138        5.2926656481
  H        20.1864001103        9.5472968217        7.4883163572
  H         9.3934045281        5.9342010838        9.9838088587
  H        14.9479371700       10.0238786202        4.3878808552
  H        13.3665400564       10.1789829872        4.9943864448
  H        14.5499266862       11.3397441171        5.4690541317
  H         9.8730772170       10.0697094525       10.6359996719
      57
 i =      929, time =      464.500, E =      -287.9252024319
  C        17.2541527809        9.7851180129        5.8655789519
  C        16.3300553548        9.6929975967        6.8910737579
  C        16.8254812291        9.6322267926        8.2923830736
  C        18.2561484608        9.5240772162        8.4940469785
  C        19.1053794041        9.6181395440        7.3680144854
  C        18.6403359400        9.7384263642        6.0325885881
  C        15.8388733894        9.4306158279        9.3355429839
  C        14.4144299795        9.4190009747        9.0318052954
  C        13.9635588103       10.0733461901        7.7527803711
  C        14.8071333939        9.5632534991        6.5628620277
  C        13.5379809860        8.9595340260        9.9515714741
  C        12.0227558299        9.0338967382        9.8265719182
  C        11.6244632196       10.0368042025        8.7792307893
  C        12.4053520934       10.0362017942        7.4535384898
  C        11.4597415960        7.5879616082        9.6785729785
  C        10.5639736542        7.4782313244        8.5386714783
  C         9.6603930172        8.4789290117        8.1835597065
  C        10.1030358736       10.0130717198        8.6103863723
  N         9.3535076873       10.5389731702        9.8570994404
  C         9.8404859405       11.9627725129       10.2389195820
  O        11.5479282487        9.5109983810       11.0929910816
  O        11.5776080208        6.7697089975       10.6340921714
  C        10.1198576020        6.1091829077        8.2515995822
  O         9.3787607026        5.4282520109        9.1188049825
  O         8.6354456714        8.3244024382        7.5506064259
  O        13.9828134354        8.4324182779       11.0787197528
  O        14.4770848594        8.1005071296        6.3744767257
  O        16.2102569591        9.2694214671       10.5756067729
  O        18.8997788982        9.3575075079        9.6972767386
  N        10.1603752609        5.5903709479        7.0236081986
  C         7.8222208156       10.3400315315        9.8927205428
  H        16.9001938608        9.9057211495        4.8622989798
  H        19.3912301999        9.7657012720        5.2504337384
  H         9.8706363468       10.6515244842        7.7985286477
  H        15.0736089295        7.7558696181        5.6951124151
  H        14.3055377192       11.1183656356        7.9001112784
  H        12.1435748336       10.9078034411        6.8677849081
  H        12.2223303260        9.0217710700        7.0119727570
  H        18.2347548431        9.3398941495       10.4660928615
  H        15.0232024659        8.7583980714       11.0581582207
  H         7.6244390159        9.4148239365        9.3342708285
  H         7.5940688289       10.0894363541       10.9247925711
  H         7.2313294999       11.1692643729        9.4731808801
  H        10.8416458002       11.8790495642       10.6876563624
  H         9.7119781822       12.5509777020        9.3370759280
  H         9.1531452104       12.3698053682       11.0049571381
  H         9.9205526818        4.5347142382        6.9327321204
  H        10.9511072623        5.9982735046        6.5133392134
  H        11.6350455714        8.7463514851       11.6682672736
  H        11.8825433415       10.9915210690        9.2166022767
  C        14.4211919573       10.3241246632        5.2912411706
  H        20.1826957727        9.5532671147        7.4968407432
  H         9.3858712095        5.9391074904        9.9829704116
  H        14.9512925489       10.0260499992        4.3990054961
  H        13.3788311327       10.1894385477        4.9980133916
  H        14.5553920533       11.3265494784        5.4570057015
  H         9.8773664307       10.0717240938       10.6470520813
      57
 i =      930, time =      465.000, E =      -287.9214976548
  C        17.2539213108        9.7863694376        5.8644799940
  C        16.3286484153        9.6954179881        6.8898023434
  C        16.8225811186        9.6306791356        8.2926147968
  C        18.2568356679        9.5260369704        8.4919921605
  C        19.1052710677        9.6182561430        7.3684768526
  C        18.6424764036        9.7380767273        6.0297506343
  C        15.8399982373        9.4273173028        9.3332449466
  C        14.4140797856        9.4197732207        9.0319611858
  C        13.9654330495       10.0746377366        7.7515492078
  C        14.8086144798        9.5630949454        6.5644804144
  C        13.5384659704        8.9615417649        9.9492923526
  C        12.0216591334        9.0363509767        9.8253281344
  C        11.6218560595       10.0346294980        8.7797435033
  C        12.4053676761       10.0371584176        7.4560830706
  C        11.4598312836        7.5878918250        9.6764340088
  C        10.5635083684        7.4812152389        8.5371785929
  C         9.6607744306        8.4759938751        8.1858137078
  C        10.1034397333       10.0163383599        8.6100658688
  N         9.3549560403       10.5376943982        9.8589922328
  C         9.8366860026       11.9644534642       10.2398201309
  O        11.5482893441        9.5135923049       11.0899797174
  O        11.5764930030        6.7690483524       10.6355595928
  C        10.1213198943        6.1094477814        8.2524270313
  O         9.3782104227        5.4254760776        9.1177511371
  O         8.6336437087        8.3266731650        7.5486913236
  O        13.9836402837        8.4318713326       11.0770721465
  O        14.4776485066        8.0967732998        6.3761878681
  O        16.2112617458        9.2685394106       10.5740574095
  O        18.9015720898        9.3553352442        9.6963600877
  N        10.1640939544        5.5893056357        7.0237233240
  C         7.8223664225       10.3381262606        9.8956527110
  H        16.8858006940        9.9072783937        4.8590950802
  H        19.3809871712        9.7672733043        5.2533040423
  H         9.8753370269       10.6469284615        7.8008808616
  H        15.0729693856        7.7603997723        5.7076989025
  H        14.3015230145       11.1354007873        7.8990754280
  H        12.1468650052       10.9148144131        6.8687612024
  H        12.2230966689        9.0170476790        7.0078844289
  H        18.2357799883        9.3350269976       10.4816244427
  H        15.0078131104        8.7602640561       11.0536349927
  H         7.6220799313        9.4175320062        9.3409920329
  H         7.5938481993       10.0822395162       10.9328902198
  H         7.2435487746       11.1530633267        9.4598446679
  H        10.8454721366       11.8932199231       10.6830842559
  H         9.7100726910       12.5487015977        9.3439273119
  H         9.1538248217       12.3676935558       11.0010926405
  H         9.9284469423        4.5370291742        6.9288546051
  H        10.9459894865        5.9952726991        6.5084461869
  H        11.6251630503        8.7533270986       11.6754839216
  H        11.8863984206       10.9861426642        9.2217268306
  C        14.4208851348       10.3232577001        5.2897790196
  H        20.1789385075        9.5592080569        7.5063014003
  H         9.3786648605        5.9424919912        9.9804333931
  H        14.9560895089       10.0277765027        4.4095139814
  H        13.3904282434       10.1993049904        5.0024878273
  H        14.5621641155       11.3203619169        5.4455732045
  H         9.8799743257       10.0718290578       10.6574508500
      57
 i =      931, time =      465.500, E =      -287.9188657504
  C        17.2536563325        9.7876329174        5.8631854155
  C        16.3272972145        9.6978323574        6.8888524581
  C        16.8196518928        9.6290223091        8.2924938692
  C        18.2574395279        9.5280667547        8.4899748290
  C        19.1051907304        9.6183539206        7.3687090851
  C        18.6445520629        9.7376953841        6.0275189275
  C        15.8411678697        9.4240329613        9.3311422081
  C        14.4138122417        9.4206558611        9.0318517439
  C        13.9673215429       10.0760639885        7.7502921453
  C        14.8101330085        9.5627651892        6.5659995332
  C        13.5389257811        8.9634251383        9.9471630099
  C        12.0208833287        9.0385482867        9.8241245959
  C        11.6191684639       10.0326658085        8.7803122211
  C        12.4056200947       10.0376595954        7.4588331961
  C        11.4597166041        7.5879236548        9.6744851712
  C        10.5633291420        7.4836617274        8.5359636478
  C         9.6612966571        8.4736611275        8.1880291937
  C        10.1038794562       10.0191811572        8.6098616339
  N         9.3565662947       10.5365045518        9.8610083494
  C         9.8326559364       11.9660301419       10.2407408166
  O        11.5485134124        9.5163237826       11.0869776366
  O        11.5753712526        6.7685189862       10.6367955224
  C        10.1223759153        6.1097897505        8.2531289606
  O         9.3777684970        5.4227709864        9.1168425519
  O         8.6316261441        8.3289511327        7.5466629305
  O        13.9844751039        8.4313761364       11.0754594090
  O        14.4781824734        8.0932364947        6.3780751172
  O        16.2122577347        9.2676505201       10.5723770556
  O        18.9031145108        9.3531953211        9.6955365158
  N        10.1679307027        5.5879579126        7.0240168403
  C         7.8227676389       10.3359913611        9.8986359279
  H        16.8710241587        9.9086399160        4.8550355632
  H        19.3708351380        9.7691291890        5.2547503989
  H         9.8778806719       10.6443979103        7.8002163709
  H        15.0736893539        7.7644661729        5.7190389239
  H        14.2964579261       11.1516461624        7.8969528220
  H        12.1494305440       10.9213544578        6.8687452734
  H        12.2239280258        9.0153712299        7.0028001133
  H        18.2383312113        9.3301511171       10.4932286153
  H        14.9924306818        8.7612437065       11.0504000700
  H         7.6196461866        9.4203982999        9.3469070037
  H         7.5929431735       10.0764494888       10.9413432971
  H         7.2564956238       11.1374984674        9.4468529378
  H        10.8485476058       11.9078314767       10.6773120963
  H         9.7092549154       12.5478867530        9.3499237043
  H         9.1544918454       12.3650829389       10.9971647744
  H         9.9373879069        4.5444360015        6.9247470058
  H        10.9403129166        5.9915249717        6.5020524595
  H        11.6158191797        8.7588663072       11.6844983796
  H        11.8905888780       10.9820801836        9.2277277130
  C        14.4205048748       10.3219065647        5.2883441952
  H        20.1753674078        9.5650904758        7.5166375660
  H         9.3717850473        5.9442264895        9.9760784171
  H        14.9625647389       10.0287596869        4.4188049139
  H        13.4002487599       10.2083624452        5.0074710565
  H        14.5704071328       11.3218543372        5.4349525507
  H         9.8808096393       10.0702001656       10.6667552864
      57
 i =      932, time =      466.000, E =      -287.9180231515
  C        17.2533424065        9.7889044096        5.8616695918
  C        16.3260246482        9.7002155990        6.8882366279
  C        16.8167468552        9.6272725087        8.2919991920
  C        18.2579273681        9.5301417125        8.4880394429
  C        19.1051291929        9.6184410306        7.3686943900
  C        18.6464692621        9.7372860074        6.0259663613
  C        15.8423688816        9.4207870920        9.3292790841
  C        14.4136380296        9.4216539058        9.0314615272
  C        13.9692091412       10.0776692306        7.7490421764
  C        14.8116630183        9.5622805697        6.5673978666
  C        13.5393333619        8.9651680418        9.9451974333
  C        12.0204405994        9.0404408350        9.8229813336
  C        11.6164436043       10.0309560672        8.7809319669
  C        12.4060986465       10.0377110225        7.4617236841
  C        11.4594085361        7.5880512500        9.6727721651
  C        10.5634465586        7.4855154838        8.5350524941
  C         9.6618920102        8.4719809969        8.1901433494
  C        10.1043516437       10.0215448622        8.6098082149
  N         9.3583299456       10.5354047130        9.8631544664
  C         9.8284827968       11.9674577235       10.2416787456
  O        11.5485950150        9.5191617685       11.0840345688
  O        11.5742442968        6.7681371714       10.6377727848
  C        10.1230101551        6.1101959909        8.2536777517
  O         9.3774484541        5.4201621305        9.1160771915
  O         8.6294414059        8.3312193851        7.5445574349
  O        13.9852824533        8.4309308000       11.0738879818
  O        14.4786406332        8.0899499362        6.3801775380
  O        16.2132396192        9.2667638646       10.5705685821
  O        18.9043816322        9.3511004722        9.6948306939
  N        10.1718503117        5.5863652673        7.0245096627
  C         7.8234603373       10.3336063630        9.9017136437
  H        16.8563666403        9.9097338187        4.8507003302
  H        19.3615916595        9.7712695284        5.2540740996
  H         9.8781385913       10.6441646506        7.7963287213
  H        15.0765144118        7.7675658388        5.7282272274
  H        14.2903058293       11.1662121465        7.8937028579
  H        12.1513168808       10.9270094829        6.8679996690
  H        12.2248458420        9.0170231957        6.9969324251
  H        18.2426598386        9.3253502824       10.5002126514
  H        14.9776674365        8.7613506932       11.0486385356
  H         7.6171990779        9.4229512652        9.3518130461
  H         7.5914108723       10.0723383554       10.9496080001
  H         7.2695668034       11.1233768080        9.4341548837
  H        10.8505975635       11.9226645737       10.6703717112
  H         9.7093667052       12.5487802773        9.3545653352
  H         9.1547793152       12.3621956204       10.9936310964
  H         9.9471056839        4.5562698951        6.9204642010
  H        10.9344725740        5.9873296307        6.4940554940
  H        11.6070954511        8.7632989448       11.6947748999
  H        11.8949952022       10.9792878547        9.2344483868
  C        14.4201303918       10.3201299074        5.2870142447
  H        20.1722220602        9.5708426466        7.5276922733
  H         9.3652805764        5.9442875519        9.9700169716
  H        14.9708099640       10.0287456574        4.4263287329
  H        13.4071941083       10.2163593768        5.0125849043
  H        14.5800725748       11.3307085694        5.4252647470
  H         9.8798358392       10.0670292756       10.6745216276
      57
 i =      933, time =      466.500, E =      -287.9190720704
  C        17.2529611229        9.7901884705        5.8599037254
  C        16.3248435344        9.7025608495        6.8879540835
  C        16.8138977094        9.6254338988        8.2911142205
  C        18.2582733635        9.5322519762        8.4862098641
  C        19.1050809439        9.6185255142        7.3684260532
  C        18.6481623445        9.7368504174        6.0251280873
  C        15.8435943392        9.4175797805        9.3276803782
  C        14.4135639334        9.4227767301        9.0307801464
  C        13.9710904393       10.0794950250        7.7478193787
  C        14.8131904435        9.5616565922        6.5686677148
  C        13.5396698056        8.9667704840        9.9433903295
  C        12.0203328356        9.0420014662        9.8219096791
  C        11.6137080530       10.0295317251        8.7816046060
  C        12.4067937791       10.0373394191        7.4647123102
  C        11.4589183550        7.5882687236        9.6713229182
  C        10.5638631010        7.4867505583        8.5344528945
  C         9.6624985633        8.4709764489        8.1921140370
  C        10.1048465778       10.0234224942        8.6099068827
  N         9.3602452616       10.5343878277        9.8654460818
  C         9.8242185257       11.9687111938       10.2426245522
  O        11.5485310739        9.5220857465       11.0811852540
  O        11.5731063166        6.7679128709       10.6384769389
  C        10.1232226150        6.1106553258        8.2540553705
  O         9.3772580827        5.4176470574        9.1154330838
  O         8.6271221769        8.3334785102        7.5423972642
  O        13.9860283482        8.4305269997       11.0723538969
  O        14.4789968193        8.0869305511        6.3825273678
  O        16.2142105006        9.2658807145       10.5686238519
  O        18.9053728275        9.3490482065        9.6942443090
  N        10.1758551561        5.5845832225        7.0252229258
  C         7.8244769924       10.3309435727        9.9049427756
  H        16.8422243417        9.9105035122        4.8466187455
  H        19.3538479319        9.7737036611        5.2507528456
  H         9.8761282553       10.6461542810        7.7893797722
  H        15.0819385119        7.7693832686        5.7347470482
  H        14.2830529185       11.1784913928        7.8893030610
  H        12.1526019190       10.9314225798        6.8668086655
  H        12.2258530950        9.0220836580        6.9904157816
  H        18.2488316244        9.3206644214       10.5022801907
  H        14.9640813725        8.7606582253       11.0484679423
  H         7.6147847428        9.4247745973        9.3555902699
  H         7.5893044446       10.0700968049       10.9572518697
  H         7.2823088824       11.1113062388        9.4216036297
  H        10.8514460915       11.9375935798       10.6623027462
  H         9.7102387451       12.5515154481        9.3575373685
  H         9.1543293589       12.3592381954       10.9909110377
  H         9.9572995708        4.5715222925        6.9159981394
  H        10.9287605093        5.9829529861        6.4843602166
  H        11.5990023908        8.7671465342       11.7057078203
  H        11.8995029056       10.9775987878        9.2417282321
  C        14.4198447007       10.3180402746        5.2858460604
  H        20.1696642109        9.5764417975        7.5393694208
  H         9.3591395058        5.9427862787        9.9625195204
  H        14.9808303977       10.0275680056        4.4317927598
  H        13.4104478051       10.2231710922        5.0175287455
  H        14.5910124271       11.3457175516        5.4164212642
  H         9.8770877085       10.0624916136       10.6804659574
      57
 i =      934, time =      467.000, E =      -287.9215608014
  C        17.2524951469        9.7914865406        5.8578711454
  C        16.3237684607        9.7048580485        6.8879993073
  C        16.8111400578        9.6235132587        8.2898286506
  C        18.2584536360        9.5343846927        8.4845066583
  C        19.1050459585        9.6186143605        7.3679060199
  C        18.6495828544        9.7363923966        6.0250134319
  C        15.8448332160        9.4144164493        9.3263687024
  C        14.4135952569        9.4240299411        9.0298036080
  C        13.9729534037       10.0815665862        7.7466416676
  C        14.8146997908        9.5609102245        6.5698016796
  C        13.5399213167        8.9682316601        9.9417368097
  C        12.0205584249        9.0432049530        9.8209226409
  C        11.6109949709       10.0284279138        8.7823331035
  C        12.4076954612       10.0365849772        7.4677576303
  C        11.4582585638        7.5885698371        9.6701646493
  C        10.5645738895        7.4873497995        8.5341658530
  C         9.6630583693        8.4706632607        8.1939008165
  C        10.1053447781       10.0248283265        8.6101286781
  N         9.3623029996       10.5334495600        9.8678892542
  C         9.8199114672       11.9697750932       10.2435542694
  O        11.5483184750        9.5250666803       11.0784715061
  O        11.5719541644        6.7678543506       10.6388955195
  C        10.1230181172        6.1111555190        8.2542469765
  O         9.3772039295        5.4152196997        9.1148777290
  O         8.6247025684        8.3357262290        7.5402084949
  O        13.9866743812        8.4301549320       11.0708569572
  O        14.4792474625        8.0841872866        6.3851253055
  O        16.2151728664        9.2650023028       10.5665391235
  O        18.9060968499        9.3470399071        9.6937637214
  N        10.1799531526        5.5826987296        7.0261733194
  C         7.8258388559       10.3279906916        9.9083593092
  H        16.8289963173        9.9109016313        4.8432580374
  H        19.3479734263        9.7764276640        5.2445231965
  H         9.8719852600       10.6500289890        7.7798874424
  H        15.0900766746        7.7698102080        5.7384858592
  H        14.2747507993       11.1880268397        7.8837683003
  H        12.1533644230       10.9342697681        6.8654553700
  H        12.2269275910        9.0304486534        6.9833475799
  H        18.2567176839        9.3161301364       10.4994272040
  H        14.9522856150        8.7592846231       11.0499626699
  H         7.6124600363        9.4255201077        9.3581659159
  H         7.5866764366       10.0698753725       10.9639112892
  H         7.2943506671       11.1017620626        9.4091168874
  H        10.8509991035       11.9524594903       10.6532050153
  H         9.7117036221       12.5560950874        9.3586967064
  H         9.1528240601       12.3564043831       10.9893788790
  H         9.9675613045        4.5887749168        6.9113084227
  H        10.9233804934        5.9786394875        6.4729629595
  H        11.5915708517        8.7709808605       11.7166189023
  H        11.9039716380       10.9767848715        9.2493610231
  C        14.4197264397       10.3157901639        5.2848780242
  H        20.1677923994        9.5818615251        7.5515389629
  H         9.3533487237        5.9399474061        9.9540392874
  H        14.9924597872       10.0251553051        4.4351134367
  H        13.4095264154       10.2287288463        5.0220722627
  H        14.6029311658       11.3650599083        5.4082747146
  H         9.8726639532       10.0567535355       10.6843938464
      57
 i =      935, time =      467.500, E =      -287.9246886147
  C        17.2519349182        9.7927844444        5.8555910798
  C        16.3228243807        9.7070730408        6.8883587727
  C        16.8085375460        9.6215385371        8.2881544432
  C        18.2584468629        9.5365040265        8.4829618291
  C        19.1050303700        9.6187126366        7.3671521889
  C        18.6506932117        9.7359225454        6.0255956166
  C        15.8460588626        9.4113370812        9.3253731666
  C        14.4137344708        9.4254024084        9.0285461755
  C        13.9747628313       10.0838709723        7.7455350309
  C        14.8161603697        9.5600673604        6.5707831942
  C        13.5400783044        8.9695373853        9.9402471422
  C        12.0211071793        9.0440205101        9.8200428067
  C        11.6083682031       10.0276880032        8.7831133302
  C        12.4087834157       10.0355087280        7.4707920835
  C        11.4574501013        7.5889445663        9.6693314652
  C        10.5655569225        7.4873055184        8.5341842353
  C         9.6635148308        8.4710459399        8.1954522586
  C        10.1058141352       10.0257833274        8.6104182864
  N         9.3644662297       10.5325964840        9.8704559527
  C         9.8156431172       11.9706375829       10.2444233455
  O        11.5479573297        9.5280435222       11.0759616375
  O        11.5707983374        6.7679671774       10.6390168167
  C        10.1224134109        6.1116782315        8.2542421674
  O         9.3772898243        5.4128932955        9.1143739449
  O         8.6222422211        8.3379364816        7.5380405490
  O        13.9871754858        8.4298075592       11.0694141536
  O        14.4794122447        8.0817440032        6.3879126334
  O        16.2161195335        9.2641378393       10.5643360725
  O        18.9065673051        9.3450989879        9.6933633870
  N        10.1841191156        5.5808468181        7.0273607359
  C         7.8275371212       10.3247833871        9.9119384004
  H        16.8171775265        9.9108939923        4.8410130034
  H        19.3441065468        9.7793911463        5.2355244170
  H         9.8659987631       10.6552036108        7.7687523602
  H        15.1005295949        7.7689602903        5.7397447757
  H        14.2655985494       11.1944541429        7.8772112005
  H        12.1536746056       10.9352757939        6.8642160442
  H        12.2280124299        9.0417301087        6.9758558473
  H        18.2659102348        9.3118184614       10.4920142925
  H        14.9429956721        8.7573981415       11.0531228406
  H         7.6103168051        9.4249434664        9.3595148198
  H         7.5836046245       10.0717616749       10.9692604186
  H         7.3053342145       11.0950951117        9.3968346553
  H        10.8492647152       11.9669375843       10.6433299867
  H         9.7135793167       12.5623248896        9.3580919125
  H         9.1500469570       12.3538793214       10.9893246856
  H         9.9772936185        4.6060699039        6.9063644371
  H        10.9184745025        5.9746345747        6.4600928414
  H        11.5849179710        8.7753022498       11.7267335287
  H        11.9082029181       10.9765859169        9.2570360042
  C        14.4198374303       10.3135639009        5.2841307478
  H        20.1666440971        9.5870223699        7.5639171290
  H         9.3479438280        5.9361345396        9.9452716472
  H        15.0052335881       10.0215661730        4.4364040927
  H        13.4044208801       10.2329784192        5.0260409987
  H        14.6153172212       11.3864440477        5.4007449545
  H         9.8667792091       10.0500316874       10.6861874707
      57
 i =      936, time =      468.000, E =      -287.9276923688
  C        17.2512599308        9.7941020687        5.8530359120
  C        16.3220082157        9.7092338302        6.8890208188
  C        16.8060789903        9.6194835803        8.2860674082
  C        18.2582370589        9.5386329082        8.4815569659
  C        19.1050452079        9.6188271454        7.3661725225
  C        18.6515134992        9.7354405776        6.0268246903
  C        15.8472765581        9.4082970819        9.3246852585
  C        14.4139852035        9.4269172962        9.0269958185
  C        13.9765313013       10.0864421880        7.7444898378
  C        14.8175832137        9.5591311147        6.5716261174
  C        13.5401433468        8.9707121037        9.9388882360
  C        12.0219770517        9.0444491274        9.8192666804
  C        11.6058189724       10.0273274234        8.7839622718
  C        12.4100668114       10.0341525432        7.4738403995
  C        11.4564932984        7.5893925819        9.6688277100
  C        10.5668073584        7.4866275957        8.5344893047
  C         9.6638331359        8.4721229746        8.1967694683
  C        10.1062311752       10.0263502082        8.6107144200
  N         9.3667524311       10.5318123092        9.8731805681
  C         9.8113610170       11.9713268278       10.2452055570
  O        11.5474393726        9.5310415395       11.0736470877
  O        11.5696187474        6.7682560525       10.6388388652
  C        10.1214184498        6.1122183285        8.2540379200
  O         9.3775180614        5.4106111938        9.1138636053
  O         8.6197307474        8.3401446490        7.5358820800
  O        13.9875056124        8.4294685290       11.0680032742
  O        14.4795374120        8.0795446524        6.3908810611
  O        16.2170701908        9.2632711302       10.5619793643
  O        18.9068247841        9.3431956098        9.6929887520
  N        10.1884523029        5.5791286976        7.0288085690
  C         7.8295922401       10.3212862601        9.9157254953
  H        16.8068650253        9.9104673879        4.8400800919
  H        19.3419824871        9.7826045863        5.2239975671
  H         9.8583739609       10.6611200799        7.7567306940
  H        15.1128156937        7.7671097772        5.7392366789
  H        14.2555969994       11.1977953708        7.8696017327
  H        12.1536063756       10.9343001858        6.8632938540
  H        12.2290590301        9.0556610818        6.9678139920
  H        18.2760491096        9.3076623334       10.4805559075
  H        14.9365662683        8.7551266694       11.0579731553
  H         7.6083988794        9.4229234689        9.3597356705
  H         7.5800776845       10.0758206687       10.9732492421
  H         7.3153685253       11.0912065031        9.3846721845
  H        10.8463030325       11.9811070826       10.6327062362
  H         9.7157358742       12.5700408009        9.3559500140
  H         9.1458273507       12.3517197857       10.9908948079
  H         9.9861286791        4.6217243069        6.9009656696
  H        10.9139217921        5.9710156425        6.4457475322
  H        11.5789795211        8.7806314087       11.7356473606
  H        11.9121161986       10.9767244629        9.2646490711
  C        14.4202153266       10.3114674474        5.2835749083
  H        20.1661417584        9.5919925504        7.5765392766
  H         9.3427988644        5.9316861048        9.9367661390
  H        15.0188867379       10.0168547370        4.4360171695
  H        13.3954793914       10.2360497665        5.0294812356
  H        14.6279689156       11.4082151776        5.3935608739
  H         9.8595528090       10.0423423584       10.6859070902
      57
 i =      937, time =      468.500, E =      -287.9299788726
  C        17.2504616121        9.7954382547        5.8502238364
  C        16.3213312043        9.7113348720        6.8899660768
  C        16.8037918285        9.6173510076        8.2835712318
  C        18.2578106018        9.5407625528        8.4802925403
  C        19.1051067417        9.6189626958        7.3649923559
  C        18.6520639516        9.7349551713        6.0286194737
  C        15.8484711525        9.4052997989        9.3243065246
  C        14.4143484870        9.4285761941        9.0251621661
  C        13.9782415659       10.0892676237        7.7435092545
  C        14.8189578445        9.5581157063        6.5723298511
  C        13.5401227809        8.9717603858        9.9376503735
  C        12.0231568195        9.0444814796        9.8186038832
  C        11.6033787124       10.0273702802        8.7848851444
  C        12.4115416151       10.0325773503        7.4768909999
  C        11.4553992592        7.5899089131        9.6686693392
  C        10.5683007689        7.4853332539        8.5350560469
  C         9.6639789810        8.4738837235        8.1978356832
  C        10.1065626770       10.0265780332        8.6109471496
  N         9.3691436751       10.5310957624        9.8760533284
  C         9.8070601312       11.9718695064       10.2458595825
  O        11.5467607594        9.5340475692       11.0715509263
  O        11.5684135457        6.7687232749       10.6383585965
  C        10.1200549325        6.1127621674        8.2536356747
  O         9.3778881431        5.4083491367        9.1132932072
  O         8.6171919027        8.3423529803        7.5337534361
  O        13.9876373646        8.4291288100       11.0666249833
  O        14.4796796483        8.0775671614        6.3939668064
  O        16.2180309537        9.2623973851       10.5594683256
  O        18.9069133152        9.3413309108        9.6925729668
  N        10.1929963647        5.5776761546        7.0305160242
  C         7.8319891799       10.3175230036        9.9196866528
  H        16.7982788560        9.9096229408        4.8405672407
  H        19.3411858813        9.7860170895        5.2105741907
  H         9.8494255986       10.6671252307        7.7447780873
  H        15.1260886571        7.7646413137        5.7378509796
  H        14.2449194296       11.1981276915        7.8610251899
  H        12.1532138175       10.9312698359        6.8628681692
  H        12.2299820062        9.0716802708        6.9591506893
  H        18.2864330932        9.3036399951       10.4659697639
  H        14.9333753619        8.7526066870       11.0644590544
  H         7.6067982734        9.4194660376        9.3589728679
  H         7.5761166060       10.0820558394       10.9758527267
  H         7.3245320778       11.0898933913        9.3728513520
  H        10.8422702444       11.9948330943       10.6215402972
  H         9.7180170805       12.5788948328        9.3526362317
  H         9.1401509844       12.3499588967       10.9941042518
  H         9.9935489988        4.6337957854        6.8949653444
  H        10.9095726143        5.9678714788        6.4302113290
  H        11.5738044860        8.7873062648       11.7429130829
  H        11.9155701558       10.9769448662        9.2719868304
  C        14.4208724457       10.3096140130        5.2831718466
  H        20.1661636898        9.5967624310        7.5892370364
  H         9.3378652961        5.9270271783        9.9292402464
  H        15.0328645702       10.0111809701        4.4344008101
  H        13.3834932024       10.2380357455        5.0324633747
  H        14.6405114209       11.4286336405        5.3866061971
  H         9.8512303842       10.0337669142       10.6836737824
      57
 i =      938, time =      469.000, E =      -287.9313654141
  C        17.2495412679        9.7967830165        5.8472025784
  C        16.3208067697        9.7133597214        6.8911648066
  C        16.8017133490        9.6151545637        8.2806903461
  C        18.2571605726        9.5428729228        8.4791699102
  C        19.1052340641        9.6191228276        7.3636510862
  C        18.6523745772        9.7344793373        6.0308677823
  C        15.8496195978        9.4023660247        9.3242310843
  C        14.4148218393        9.4303696017        9.0230702001
  C        13.9798654258       10.0923044365        7.7425972763
  C        14.8202672747        9.5570400273        6.5728916624
  C        13.5400301626        8.9726821513        9.9365305886
  C        12.0246247395        9.0441141874        9.8180661739
  C        11.6010911082       10.0278323842        8.7858806977
  C        12.4131970828       10.0308556613        7.4799253730
  C        11.4541848193        7.5904860003        9.6688684797
  C        10.5699974094        7.4834591148        8.5358480841
  C         9.6639265418        8.4762975990        8.1986363066
  C        10.1067737075       10.0265140250        8.6110487600
  N         9.3716054575       10.5304509124        9.8790419143
  C         9.8027427501       11.9722998331       10.2463445271
  O        11.5459223119        9.5370395541       11.0696977220
  O        11.5671882041        6.7693661888       10.6375793043
  C        10.1183578975        6.1132929887        8.2530458523
  O         9.3783946464        5.4060948731        9.1126145162
  O         8.6146613286        8.3445518689        7.5316851288
  O        13.9875549940        8.4287847551       11.0652881321
  O        14.4798988832        8.0757994805        6.3970847710
  O        16.2190037559        9.2615149873       10.5568192953
  O        18.9068897328        9.3395181322        9.6920326618
  N        10.1977687260        5.5766056746        7.0324622516
  C         7.8346894240       10.3135483613        9.9237414436
  H        16.7916066915        9.9083847510        4.8424394614
  H        19.3411610284        9.7895428588        5.1961555820
  H         9.8395260078       10.6725746101        7.7338623149
  H        15.1393517016        7.7619791905        5.7365428681
  H        14.2338359444       11.1957130301        7.8516376816
  H        12.1525398461       10.9262388547        6.8630686394
  H        12.2306739894        9.0890128229        6.9497931858
  H        18.2960825969        9.2997261110       10.4495871586
  H        14.9335986489        8.7499457413       11.0724424297
  H         7.6056271679        9.4147203106        9.3574464091
  H         7.5717534364       10.0903848990       10.9771491395
  H         7.3329683157       11.0907649690        9.3617585989
  H        10.8374154635       12.0079184409       10.6101271490
  H         9.7202494415       12.5884181944        9.3486281541
  H         9.1331672854       12.3485725636       10.9987989619
  H         9.9990743849        4.6406254395        6.8882737407
  H        10.9052258307        5.9652650992        6.4139403292
  H        11.5694711814        8.7954802537       11.7481936868
  H        11.9184180881       10.9770252069        9.2788147042
  C        14.4217950678       10.3080959988        5.2828703264
  H        20.1665348176        9.6012976681        7.6017578136
  H         9.3331200778        5.9225913938        9.9234022006
  H        15.0464815904       10.0047737179        4.4320808160
  H        13.3696054230       10.2390404864        5.0351013653
  H        14.6525395122       11.4461669417        5.3798427244
  H         9.8421493986       10.0244044958       10.6797254980
      57
 i =      939, time =      469.500, E =      -287.9320314763
  C        17.2485051144        9.7981279701        5.8440277490
  C        16.3204441552        9.7152976291        6.8925833639
  C        16.7998715170        9.6129029237        8.2774523532
  C        18.2562847496        9.5449492626        8.4781817128
  C        19.1054473075        9.6193108978        7.3621920413
  C        18.6524824931        9.7340260621        6.0334485502
  C        15.8507007554        9.3995106007        9.3244411595
  C        14.4154017212        9.4322893203        9.0207467411
  C        13.9813778742       10.0955004658        7.7417511126
  C        14.8214988429        9.5559197628        6.5733124388
  C        13.5398856510        8.9734812023        9.9355227606
  C        12.0263566813        9.0433518401        9.8176614963
  C        11.5989915227       10.0287183996        8.7869474512
  C        12.4150260796       10.0290560472        7.4829409687
  C        11.4528643891        7.5911178799        9.6694302279
  C        10.5718541517        7.4810532606        8.5368223375
  C         9.6636600062        8.4793258769        8.1991678698
  C        10.1068328838       10.0262025147        8.6109618121
  N         9.3741055521       10.5298812322        9.8821137775
  C         9.7983883860       11.9726600324       10.2466300382
  O        11.5449253744        9.5400101762       11.0680954203
  O        11.5659463265        6.7701798341       10.6365083542
  C        10.1163662684        6.1137955990        8.2522853784
  O         9.3790286469        5.4038352731        9.1117872498
  O         8.6121668008        8.3467367760        7.5297009733
  O        13.9872586812        8.4284362856       11.0639991212
  O        14.4802506264        8.0742271045        6.4001619619
  O        16.2199936195        9.2606188058       10.5540472469
  O        18.9068223009        9.3377673049        9.6912697665
  N        10.2027865131        5.5759779233        7.0346155042
  C         7.8376523178       10.3094157491        9.9277988630
  H        16.7869237816        9.9067940249        4.8455177896
  H        19.3412979132        9.7930927335        5.1817040963
  H         9.8290172337       10.6769286011        7.7247982089
  H        15.1516941260        7.7595071023        5.7361868456
  H        14.2226259869       11.1910107637        7.8415988866
  H        12.1516130321       10.9193762625        6.8639644868
  H        12.2310205175        9.1068335978        6.9396166363
  H        18.3038617306        9.2958595154       10.4329794791
  H        14.9371394651        8.7471910657       11.0817422053
  H         7.6049981225        9.4089352704        9.3554342800
  H         7.5670023212       10.1006851450       10.9773348158
  H         7.3409153011       11.0932848540        9.3518111488
  H        10.8320332255       12.0202163033       10.5987512521
  H         9.7222590819       12.5981264524        9.3444345020
  H         9.1251371925       12.3474725170       11.0046914681
  H        10.0024083856        4.6413240315        6.8808724642
  H        10.9006330550        5.9632185949        6.3974129210
  H        11.5660402774        8.8051586871       11.7513456111
  H        11.9205438576       10.9767953617        9.2849463842
  C        14.4229546561       10.3069708645        5.2826119704
  H        20.1670482399        9.6055761542        7.6138713147
  H         9.3285357803        5.9187223445        9.9197891853
  H        15.0590867899        9.9978642626        4.4295865323
  H        13.3550709397       10.2391832819        5.0375427659
  H        14.6637322258       11.4596804088        5.3732516797
  H         9.8326684116       10.0143091219       10.6743950375
      57
 i =      940, time =      470.000, E =      -287.9323245010
  C        17.2473669126        9.7994627733        5.8407694652
  C        16.3202498430        9.7171376941        6.8941819110
  C        16.7982907273        9.6106056089        8.2738950087
  C        18.2551870022        9.5469762172        8.4773159292
  C        19.1057651047        9.6195297712        7.3606638623
  C        18.6524234806        9.7336089299        6.0362369713
  C        15.8516928762        9.3967508325        9.3249074844
  C        14.4160825733        9.4343240493        9.0182249262
  C        13.9827529759       10.0987867883        7.7409642682
  C        14.8226405899        9.5547703109        6.5735946521
  C        13.5397151764        8.9741619517        9.9346216605
  C        12.0283231533        9.0422069181        9.8173954912
  C        11.5971128335       10.0300206421        8.7880805497
  C        12.4170203931       10.0272422571        7.4859406807
  C        11.4514524711        7.5917990678        9.6703520961
  C        10.5738214258        7.4781768444        8.5379302026
  C         9.6631736651        8.4829172694        8.1994340427
  C        10.1067131316       10.0256820072        8.6106424940
  N         9.3766082875       10.5293912482        9.8852295047
  C         9.7939704522       11.9729939930       10.2466972460
  O        11.5437741082        9.5429586659       11.0667405067
  O        11.5646931519        6.7711555767       10.6351587298
  C        10.1141246452        6.1142559213        8.2513779024
  O         9.3797772017        5.4015670557        9.1107871916
  O         8.6097349819        8.3489021193        7.5278236195
  O        13.9867650952        8.4280880584       11.0627659979
  O        14.4807794037        8.0728407583        6.4031358282
  O        16.2210062163        9.2597029603       10.5511731888
  O        18.9067830490        9.3360892300        9.6901835392
  N        10.2080470021        5.5757839054        7.0369271526
  C         7.8408328030       10.3051835946        9.9317540660
  H        16.7842143001        9.9049095898        4.8494845569
  H        19.3410178576        9.7965718282        5.1681730831
  H         9.8182177564       10.6797669221        7.7182348349
  H        15.1623529128        7.7575314816        5.7374859883
  H        14.2115996870       11.1846688821        7.8310901225
  H        12.1504476435       10.9109721419        6.8655625098
  H        12.2309080430        9.1242846741        6.9284938657
  H        18.3085662642        9.2919608330       10.4178280041
  H        14.9436234632        8.7443301592       11.0921163254
  H         7.6050204855        9.4024358824        9.3532531442
  H         7.5618719384       10.1127849476       10.9766971585
  H         7.3486332915       11.0968455999        9.3434413927
  H        10.8264485049       12.0315943925       10.5877027168
  H         9.7238675385       12.6075350618        9.3405480109
  H         9.1164200035       12.3465271612       11.0113858682
  H        10.0034749656        4.6359784690        6.8728837097
  H        10.8955514662        5.9617362885        6.3811328685
  H        11.5635656118        8.8161736993       11.7524132825
  H        11.9218589263       10.9761504919        9.2902338760
  C        14.4243135204       10.3062694221        5.2823403736
  H        20.1674896063        9.6095744391        7.6253428223
  H         9.3241046434        5.9156240083        9.9186908092
  H        15.0700754816        9.9906796765        4.4274003606
  H        13.3411400649       10.2385828981        5.0399304318
  H        14.6738261035       11.4683730300        5.3668465986
  H         9.8231763045       10.0035179778       10.6680952550
      57
 i =      941, time =      470.500, E =      -287.9326045311
  C        17.2461363204        9.8007882382        5.8374786643
  C        16.3202259773        9.7188863094        6.8959309806
  C        16.7969771369        9.6082506694        8.2700304404
  C        18.2538655746        9.5489572583        8.4765486219
  C        19.1062059846        9.6197841312        7.3591033869
  C        18.6522263093        9.7332375825        6.0391398748
  C        15.8525833534        9.3940801517        9.3255950963
  C        14.4168638262        9.4364795994        9.0155186925
  C        13.9839774449       10.1021114501        7.7402199781
  C        14.8236919690        9.5535954745        6.5737444561
  C        13.5395472810        8.9747356272        9.9338141225
  C        12.0305096046        9.0406871663        9.8172693118
  C        11.5954672642       10.0317328672        8.7892826792
  C        12.4191896129       10.0254503174        7.4889584230
  C        11.4499495356        7.5925314714        9.6716341168
  C        10.5758644742        7.4748733458        8.5391293053
  C         9.6624648370        8.4870461719        8.1994470136
  C        10.1063911125       10.0249786329        8.6100581040
  N         9.3790999635       10.5289812435        9.8883748884
  C         9.7894190077       11.9733461531       10.2465394273
  O        11.5424640738        9.5459184892       11.0656060726
  O        11.5634233503        6.7722910778       10.6335349049
  C        10.1116616170        6.1146651382        8.2503442297
  O         9.3806298008        5.3992749215        9.1095993163
  O         8.6073685183        8.3510619746        7.5260567441
  O        13.9860992572        8.4277450046       11.0615870894
  O        14.4815215778        8.0716243697        6.4059857980
  O        16.2220575304        9.2587521022       10.5481962313
  O        18.9068355557        9.3344803107        9.6886758477
  N        10.2135773276        5.5759458771        7.0393556306
  C         7.8442163682       10.3008708834        9.9355344823
  H        16.7833562241        9.9027857695        4.8539404785
  H        19.3398266869        9.7999191273        5.1562988267
  H         9.8073081810       10.6808197380        7.7145859187
  H        15.1708578230        7.7562446976        5.7409482392
  H        14.2009820942       11.1774333283        7.8202043368
  H        12.1490321620       10.9013405485        6.8678268127
  H        12.2302343438        9.1407125206        6.9162204029
  H        18.3091514293        9.2879087153       10.4055133747
  H        14.9525242976        8.7412784370       11.1033657053
  H         7.6057945371        9.3955211441        9.3512138274
  H         7.5563180952       10.1265974199       10.9755771831
  H         7.3564392301       11.1008699797        9.3369765384
  H        10.8209322625       12.0420425353       10.5771585599
  H         9.7249089999       12.6162808705        9.3373668913
  H         9.1073489668       12.3455733412       11.0184890487
  H        10.0024237908        4.6255499526        6.8645071287
  H        10.8897233510        5.9608042475        6.3654417190
  H        11.5620727404        8.8283031995       11.7516309485
  H        11.9223154542       10.9750485055        9.2946206694
  C        14.4258447397       10.3059948700        5.2820039026
  H        20.1676652707        9.6133052192        7.6360491956
  H         9.3198047455        5.9133029284        9.9201009330
  H        15.0790233245        9.9833564168        4.4259017274
  H        13.3288192525       10.2373434653        5.0424054483
  H        14.6827085977       11.4718166412        5.3606051939
  H         9.8139845304        9.9919552823       10.6612258121
      57
 i =      942, time =      471.000, E =      -287.9331812383
  C        17.2448452408        9.8020857743        5.8342605677
  C        16.3203733382        9.7205251797        6.8977735212
  C        16.7959531079        9.6058583914        8.2659294112
  C        18.2523400544        9.5508680179        8.4758640613
  C        19.1067783427        9.6200752303        7.3575693754
  C        18.6519127585        9.7329265458        6.0420353423
  C        15.8533471727        9.3915313075        9.3264513274
  C        14.4177334724        9.4387311077        9.0126819115
  C        13.9850207868       10.1053659992        7.7395098649
  C        14.8246382157        9.5524147098        6.5737660473
  C        13.5394158339        8.9752050909        9.9330993236
  C        12.0328694840        9.0388248524        9.8172847015
  C        11.5940876617       10.0338169926        8.7905370110
  C        12.4215124602       10.0237254434        7.4919852209
  C        11.4483753775        7.5933085049        9.6732544556
  C        10.5779185585        7.4712372151        8.5403583631
  C         9.6615456655        8.4916262922        8.1992221523
  C        10.1058521740       10.0241196206        8.6091970636
  N         9.3815322766       10.5286566972        9.8914909225
  C         9.7847294878       11.9737502640       10.2461616169
  O        11.5410102749        9.5488881597       11.0646720312
  O        11.5621500692        6.7735663202       10.6316663976
  C        10.1090411325        6.1150092615        8.2492239663
  O         9.3815605551        5.3969873553        9.1082430096
  O         8.6051021766        8.3532000256        7.5244277156
  O        13.9853035489        8.4274189445       11.0604792524
  O        14.4824901192        8.0705860120        6.4086665374
  O        16.2231500758        9.2577631795       10.5451609212
  O        18.9070195979        9.3329582214        9.6866993411
  N        10.2193135563        5.5763368983        7.0418162664
  C         7.8477461776       10.2965537623        9.9390173073
  H        16.7841790377        9.9005144286        4.8583310988
  H        19.3373590169        9.8030327653        5.1468535638
  H         9.7965772784       10.6799174474        7.7141549554
  H        15.1768249824        7.7557576861        5.7468228544
  H        14.1911549181       11.1702638167        7.8091855944
  H        12.1473595630       10.8910083031        6.8706413934
  H        12.2289297489        9.1553426307        6.9028233732
  H        18.3049021859        9.2836536848       10.3971295300
  H        14.9630593947        8.7379664065       11.1150926487
  H         7.6073978811        9.3885837866        9.3496500652
  H         7.5503718800       10.1418371635       10.9743524425
  H         7.3645000510       11.1047724709        9.3327829725
  H        10.8158009391       12.0514155370       10.5674245218
  H         9.7252007226       12.6239321426        9.3352514589
  H         9.0983979658       12.3444578249       11.0254956541
  H         9.9995763999        4.6117749561        6.8561804464
  H        10.8830227206        5.9604311826        6.3508650571
  H        11.5616088285        8.8410168158       11.7494055868
  H        11.9218848586       10.9735321314        9.2980300684
  C        14.4275030002       10.3061386474        5.2815656647
  H        20.1674132938        9.6167269382        7.6457250989
  H         9.3157078850        5.9116269969        9.9237127968
  H        15.0854684710        9.9760976529        4.4253925308
  H        13.3191192819       10.2355717737        5.0450409768
  H        14.6901919815       11.4697717745        5.3546112429
  H         9.8055267197        9.9797055826       10.6542881728
      57
 i =      943, time =      471.500, E =      -287.9342188246
  C        17.2435087041        9.8033581727        5.8311713901
  C        16.3206910555        9.7220643886        6.8996790168
  C        16.7952181850        9.6034091704        8.2616019080
  C        18.2506098306        9.5527165678        8.4752320248
  C        19.1074931158        9.6204088729        7.3560933610
  C        18.6514905912        9.7326837687        6.0448642398
  C        15.8539740631        9.3890950569        9.3274279606
  C        14.4186922322        9.4410893985        9.0097249923
  C        13.9858731262       10.1084916963        7.7388123103
  C        14.8254821862        9.5512271711        6.5736657088
  C        13.5393538043        8.9755821185        9.9324637659
  C        12.0353922024        9.0366287258        9.8174406308
  C        11.5929778148       10.0362571466        8.7918441110
  C        12.4240023197       10.0220642057        7.4950569496
  C        11.4467225200        7.5941378867        9.6752094464
  C        10.5799525603        7.4673099098        8.5415753835
  C         9.6604196069        8.4966394206        8.1987767536
  C        10.1050803508       10.0231114829        8.6080497503
  N         9.3838996305       10.5284143989        9.8945724017
  C         9.7798277456       11.9742383511       10.2455738132
  O        11.5394066136        9.5519201700       11.0638925945
  O        11.5608660307        6.7749787478       10.6295571630
  C        10.1062871045        6.1152815989        8.2480413677
  O         9.3825545694        5.3947060838        9.1067322397
  O         8.6029310649        8.3553356111        7.5229340339
  O        13.9844125778        8.4271166087       11.0594420316
  O        14.4836979665        8.0697212353        6.4111943254
  O        16.2243051593        9.2567164714       10.5420658454
  O        18.9073407572        9.3315132289        9.6842245102
  N        10.2252754712        5.5768120646        7.0442624397
  C         7.8514279007       10.2922326474        9.9421507916
  H        16.7864583654        9.8981553304        4.8621134151
  H        19.3333483543        9.8058746056        5.1402693971
  H         9.7860870449       10.6770125589        7.7170388417
  H        15.1802137104        7.7560638477        5.7552169968
  H        14.1823222172       11.1640534727        7.7980889106
  H        12.1453862283       10.8803966015        6.8738900211
  H        12.2269478788        9.1678359842        6.8882236074
  H        18.2956348843        9.2791161093       10.3928876911
  H        14.9745416538        8.7342669578       11.1270567364
  H         7.6099062632        9.3818712883        9.3488411837
  H         7.5439772942       10.1584551015       10.9733633744
  H         7.3730564815       11.1081125337        9.3310529269
  H        10.8112219247       12.0597467534       10.5586078745
  H         9.7245752645       12.6302651120        9.3344161412
  H         9.0898721603       12.3430233561       11.0320407550
  H         9.9953182388        4.5964772394        6.8482678481
  H        10.8752837333        5.9606281010        6.3376200583
  H        11.5622024010        8.8538709793       11.7462668314
  H        11.9205689372       10.9716923371        9.3004962130
  C        14.4292732925       10.3066750983        5.2809941056
  H        20.1666215036        9.6198570936        7.6542917349
  H         9.3118470777        5.9102920320        9.9290253807
  H        15.0891868863        9.9689434779        4.4260464959
  H        13.3126599480       10.2333378042        5.0479158061
  H        14.6962798829       11.4622605599        5.3488611050
  H         9.7980635567        9.9666790957       10.6476389931
      57
 i =      944, time =      472.000, E =      -287.9356482201
  C        17.2421684972        9.8045843548        5.8283265502
  C        16.3211706421        9.7234847943        6.9015788177
  C        16.7947842464        9.6009284222        8.2571415623
  C        18.2487087381        9.5544760061        8.4746332879
  C        19.1083420812        9.6207850030        7.3547315862
  C        18.6509650361        9.7325210053        6.0475307714
  C        15.8544429303        9.3868094973        9.3284529981
  C        14.4197224354        9.4435212588        9.0067145909
  C        13.9865105142       10.1113731685        7.7381185461
  C        14.8262114434        9.5500538423        6.5734512325
  C        13.5393961148        8.9758709072        9.9319062599
  C        12.0380197869        9.0341505412        9.8177324307
  C        11.5921599158       10.0389856975        8.7931774784
  C        12.4266234184       10.0204744302        7.4981428644
  C        11.4450118911        7.5950141366        9.6774549983
  C        10.5818979225        7.4632070081        8.5427160085
  C         9.6591134779        8.5019731670        8.1981373965
  C        10.1040787321       10.0219711047        8.6066402604
  N         9.3861551109       10.5282515941        9.8975611181
  C         9.7747405918       11.9748242154       10.2448033922
  O        11.5376778252        9.5550127159       11.0632318006
  O        11.5595884751        6.7764977075       10.6272515870
  C        10.1034747362        6.1154710304        8.2468441993
  O         9.3835763294        5.3924773224        9.1051189399
  O         8.6008903510        8.3574483349        7.5216003838
  O        13.9834773805        8.4268497253       11.0584961551
  O        14.4851226182        8.0690490494        6.4135527443
  O        16.2255236307        9.2556111470       10.5389702433
  O        18.9077588459        9.3301610265        9.6813148579
  N        10.2313682320        5.5772191145        7.0466063061
  C         7.8552049710       10.2879841679        9.9448393098
  H        16.7899064550        9.8958107374        4.8646536204
  H        19.3277248807        9.8083641022        5.1369453624
  H         9.7760463385       10.6722180875        7.7231313316
  H        15.1811325509        7.7570527226        5.7658788143
  H        14.1748346772       11.1597814237        7.7871620601
  H        12.1430974043       10.8701534123        6.8773700341
  H        12.2243245143        9.1778213935        6.8727433343
  H        18.2819385153        9.2743527074       10.3923384498
  H        14.9860759673        8.7301319519       11.1387776672
  H         7.6133282743        9.3757052565        9.3490475448
  H         7.5372140634       10.1761011662       10.9729092268
  H         7.3821259419       11.1104835796        9.3319261928
  H        10.8073688323       12.0669187809       10.5509502795
  H         9.7228786803       12.6350100777        9.3349895999
  H         9.0821918374       12.3411632581       11.0376877416
  H         9.9901315393        4.5817123879        6.8412846152
  H        10.8665523765        5.9614265143        6.3260994129
  H        11.5638774817        8.8661054546       11.7429020939
  H        11.9184180091       10.9697188630        9.3020463059
  C        14.4311122673       10.3075550109        5.2802797239
  H        20.1652502612        9.6226528179        7.6615259463
  H         9.3083542198        5.9089335011        9.9352944531
  H        15.0899829701        9.9620221355        4.4279183956
  H        13.3099819631       10.2307388618        5.0510206114
  H        14.7009123074       11.4496617674        5.3434723687
  H         9.7919546732        9.9530744795       10.6416889903
      57
 i =      945, time =      472.500, E =      -287.9372528856
  C        17.2408410969        9.8057671349        5.8257808622
  C        16.3218077404        9.7247952024        6.9034375353
  C        16.7946482917        9.5983956478        8.2525645331
  C        18.2466404662        9.5561531484        8.4740363340
  C        19.1093237268        9.6212100881        7.3535092039
  C        18.6503238112        9.7324445705        6.0500086570
  C        15.8547455085        9.3846694320        9.3294675832
  C        14.4208237158        9.4460370066        9.0036637785
  C        13.9869280933       10.1139633868        7.7374076132
  C        14.8268297901        9.5488933898        6.5731281714
  C        13.5395763681        8.9760822739        9.9314136811
  C        12.0407410163        9.0314033488        9.8181574332
  C        11.5916331776       10.0419745783        8.7945322022
  C        12.4293822687       10.0189161306        7.5012567721
  C        11.4432313722        7.5959494516        9.6799790803
  C        10.5837251850        7.4589714226        8.5437397493
  C         9.6576348487        8.5076077784        8.1973229330
  C        10.1028415938       10.0206883929        8.6049839367
  N         9.3882993822       10.5281551732        9.9004624252
  C         9.7694163410       11.9755209902       10.2438719737
  O        11.5358200251        9.5582181415       11.0626386891
  O        11.5583114383        6.7781168349       10.6247566459
  C        10.1006284505        6.1155714738        8.2456579160
  O         9.3846074615        5.3903071429        9.1034305826
  O         8.5989743987        8.3595574601        7.5204229745
  O        13.9825296726        8.4266229711       11.0576446012
  O        14.4867509262        8.0685797279        6.4157858988
  O        16.2268286531        9.2544266952       10.5358784935
  O        18.9082066303        9.3288869208        9.6780245549
  N        10.2376077564        5.5774303591        7.0488148538
  C         7.8590945565       10.2838009795        9.9470645933
  H        16.7942840479        9.8935322175        4.8654231813
  H        19.3204650554        9.8104855312        5.1369969634
  H         9.7664169863       10.6657009058        7.7322293276
  H        15.1799669244        7.7585226943        5.7785150494
  H        14.1688435678       11.1581762792        7.7764289595
  H        12.1404415398       10.8607250579        6.8809307477
  H        12.2211079503        9.1853633535        6.8565758001
  H        18.2647211583        9.2693861488       10.3943811872
  H        14.9970298758        8.7254644056       11.1499957245
  H         7.6176947378        9.3702163579        9.3504697039
  H         7.5300722055       10.1947416994       10.9731749989
  H         7.3918170427       11.1116482376        9.3354162004
  H        10.8042381060       12.0729704222       10.5444964437
  H         9.7199506167       12.6380907424        9.3369814535
  H         9.0755569295       12.3387760550       11.0421915593
  H         9.9843902049        4.5690038475        6.8355573944
  H        10.8567970674        5.9628883675        6.3163687541
  H        11.5666769477        8.8771828490       11.7399773609
  H        11.9154804836       10.9678246910        9.3027892406
  C        14.4330130656       10.3087238271        5.2794136605
  H        20.1633088063        9.6251276960        7.6673831116
  H         9.3053064653        5.9071362476        9.9418234444
  H        15.0878302885        9.9552817882        4.4309686093
  H        13.3113039730       10.2278175315        5.0543673445
  H        14.7042004080       11.4324528078        5.3384693557
  H         9.7873674855        9.9389180586       10.6366270328
      57
 i =      946, time =      473.000, E =      -287.9387062822
  C        17.2395525426        9.8068987801        5.8236055304
  C        16.3225907110        9.7259910024        6.9052001361
  C        16.7948087035        9.5958136566        8.2479315607
  C        18.2444300318        9.5577378611        8.4734158168
  C        19.1104210876        9.6216871850        7.3524588701
  C        18.6495510071        9.7324607842        6.0522652239
  C        15.8548719904        9.3826919138        9.3304007733
  C        14.4219848680        9.4486234260        9.0006150475
  C        13.9871206129       10.1162088465        7.7366661748
  C        14.8273354363        9.5477554663        6.5727041329
  C        13.5399260721        8.9762243845        9.9309774177
  C        12.0435195748        9.0284270651        9.8187089578
  C        11.5914006999       10.0451639445        8.7958882230
  C        12.4322554982       10.0173525821        7.5043697278
  C        11.4413829420        7.5969499180        9.6827424653
  C        10.5853890366        7.4546850628        8.5445980440
  C         9.6560050312        8.5134713713        8.1963587165
  C        10.1013801789       10.0192562251        8.6031235220
  N         9.3903166553       10.5281061181        9.9032615867
  C         9.7638659110       11.9763258600       10.2428132353
  O        11.5338476658        9.5615515767       11.0620730298
  O        11.5570414591        6.7798128157       10.6221050373
  C        10.0977989655        6.1155757215        8.2445174492
  O         9.3856192744        5.3882204774        9.1017086051
  O         8.5971957582        8.3616626698        7.5194092357
  O        13.9816058137        8.4264414800       11.0568998578
  O        14.4885421883        8.0683360822        6.4179293402
  O        16.2282319210        9.2531534486       10.5328259165
  O        18.9085924975        9.3276846514        9.6744561590
  N        10.2439535248        5.5773370528        7.0508463339
  C         7.8630822372       10.2797121830        9.9488078944
  H        16.7993500174        9.8913810292        4.8639741104
  H        19.3117263373        9.8122151003        5.1403873740
  H         9.7571948304       10.6577936764        7.7439030702
  H        15.1773194531        7.7601640026        5.7925318948
  H        14.1645119324       11.1597554651        7.7659965656
  H        12.1373996728       10.8526095051        6.8844007096
  H        12.2174201244        9.1906206860        6.8401963697
  H        18.2453165866        9.2643210755       10.3976112655
  H        15.0067406836        8.7202324367       11.1603544609
  H         7.6229732255        9.3655139753        9.3532487366
  H         7.5226471801       10.2141784897       10.9742245745
  H         7.4020827877       11.1114654533        9.3414160862
  H        10.8017633150       12.0778787620       10.5393225719
  H         9.7156601530       12.6394721476        9.3402858955
  H         9.0701609085       12.3358162328       11.0453422903
  H         9.9784659473        4.5596702622        6.8314040233
  H        10.8461384020        5.9650941183        6.3085031734
  H        11.5706293957        8.8865227598       11.7381403305
  H        11.9118489484       10.9662886589        9.3028546392
  C        14.4349536944       10.3100987279        5.2784054771
  H        20.1608875854        9.6272694847        7.6717804944
  H         9.3028177145        5.9045246585        9.9478873582
  H        15.0828102425        9.9486855675        4.4350288166
  H        13.3166465966       10.2246296509        5.0579081061
  H        14.7062898294       11.4115279620        5.3339386828
  H         9.7844589451        9.9244526583       10.6325804775
      57
 i =      947, time =      473.500, E =      -287.9396594541
  C        17.2383285864        9.8079685077        5.8218623585
  C        16.3235009408        9.7270632234        6.9068040533
  C        16.7952585541        9.5931966562        8.2433252731
  C        18.2421160033        9.5592135497        8.4727498027
  C        19.1116043830        9.6222170500        7.3516106518
  C        18.6486269571        9.7325735313        6.0542793005
  C        15.8548166328        9.3809017361        9.3311775057
  C        14.4231883146        9.4512551652        8.9976246330
  C        13.9870900190       10.1180763868        7.7358855035
  C        14.8277266754        9.5466542768        6.5721891245
  C        13.5404715802        8.9763053782        9.9305893923
  C        12.0463070908        9.0252790386        9.8193757295
  C        11.5914610036       10.0484745939        8.7972176672
  C        12.4352014143       10.0157496993        7.5074265773
  C        11.4394748360        7.5980190162        9.6856865363
  C        10.5868412834        7.4504476578        8.5452434820
  C         9.6542544931        8.5194640491        8.1952753272
  C        10.0997215227       10.0176670413        8.6011252456
  N         9.3921881642       10.5280775969        9.9059406908
  C         9.7581400827       11.9772212834       10.2416695741
  O        11.5317868593        9.5649990276       11.0615077543
  O        11.5557907414        6.7815519483       10.6193446029
  C        10.0950486014        6.1154776883        8.2434593597
  O         9.3865796535        5.3862465971        9.0999977712
  O         8.5955722269        8.3637550583        7.5185683270
  O        13.9807410758        8.4263087738       11.0562769984
  O        14.4904342844        8.0683458995        6.4200216885
  O        16.2297379927        9.2517885912       10.5298611698
  O        18.9088187329        9.3265534255        9.6707321197
  N        10.2503380199        5.5768576726        7.0526666326
  C         7.8671393739       10.2757609088        9.9500725682
  H        16.8048958990        9.8894098339        4.8600458941
  H        19.3018399520        9.8135410841        5.1468543850
  H         9.7483465850       10.6489929388        7.7574875010
  H        15.1740156561        7.7615717661        5.8070987248
  H        14.1619398863       11.1646752512        7.7559968130
  H        12.1339902822       10.8462459377        6.8876292713
  H        12.2134403347        9.1938830360        6.8242569212
  H        18.2252109829        9.2593000892       10.4005851744
  H        15.0146045502        8.7144541386       11.1694872917
  H         7.6290702423        9.3616365383        9.3574417906
  H         7.5151159029       10.2341217060       10.9759773939
  H         7.4127603564       11.1099262357        9.3496633463
  H        10.7997935303       12.0816137793       10.5354785308
  H         9.7099206030       12.6392108989        9.3446684274
  H         9.0661253271       12.3322954960       11.0470231715
  H         9.9726927104        4.5546792356        6.8290616743
  H        10.8348114451        5.9681358255        6.3024989977
  H        11.5757361612        8.8936793364       11.7378929873
  H        11.9076548605       10.9654238368        9.3024027724
  C        14.4369049315       10.3115670551        5.2772810977
  H        20.1581559642        9.6290599478        7.6746587293
  H         9.3010014073        5.9008061485        9.9528356467
  H        15.0751574279        9.9421734657        4.4398002672
  H        13.3257547543       10.2212347134        5.0615506390
  H        14.7074169135       11.3882291613        5.3299938083
  H         9.7833173699        9.9100785666       10.6295692089
      57
 i =      948, time =      474.000, E =      -287.9398119571
  C        17.2371718191        9.8089811907        5.8205671851
  C        16.3245279455        9.7280172700        6.9082085559
  C        16.7959919694        9.5905262592        8.2387702414
  C        18.2397116307        9.5605827429        8.4720095082
  C        19.1128515407        9.6228068119        7.3509760384
  C        18.6475139694        9.7327855265        6.0560771177
  C        15.8545784098        9.3792996699        9.3317360920
  C        14.4244303096        9.4539392669        8.9947106110
  C        13.9868460890       10.1195894678        7.7350483044
  C        14.8280091559        9.5455897878        6.5715870076
  C        13.5412413610        8.9763349737        9.9302352188
  C        12.0490911281        9.0219808459        9.8201529571
  C        11.5918082715       10.0518663555        8.7985085226
  C        12.4382101271       10.0140573189        7.5104005628
  C        11.4374896230        7.5991751842        9.6887830157
  C        10.5880573703        7.4463034023        8.5456415524
  C         9.6523925926        8.5255599385        8.1940906519
  C        10.0978813287       10.0158873674        8.5990441178
  N         9.3939239279       10.5280355843        9.9085234610
  C         9.7522320057       11.9781900645       10.2404712079
  O        11.5296410528        9.5685708193       11.0609257167
  O        11.5545557059        6.7833198480       10.6164919728
  C        10.0924045511        6.1152708260        8.2425031679
  O         9.3874696346        5.3843841605        9.0983123213
  O         8.5940983739        8.3658526643        7.5178962000
  O        13.9799541723        8.4262243391       11.0557820963
  O        14.4923792679        8.0686390237        6.4221361793
  O        16.2313686062        9.2503136476       10.5269931658
  O        18.9087983925        9.3254771898        9.6669185353
  N        10.2567754202        5.5759320097        7.0542815039
  C         7.8712913685       10.2719372776        9.9509068618
  H        16.8108590619        9.8876257700        4.8535597155
  H        19.2911444319        9.8144894316        5.1560051162
  H         9.7396570047       10.6398030209        7.7723203900
  H        15.1709864804        7.7623001544        5.8214589724
  H        14.1611091258       11.1727658940        7.7464202643
  H        12.1302234173       10.8418610997        6.8905641601
  H        12.2093230653        9.1955728832        6.8092626428
  H        18.2055143806        9.2543996010       10.4020821281
  H        15.0202317266        8.7080989511       11.1771924170
  H         7.6359314776        9.3584795956        9.3630835268
  H         7.5076083357       10.2545175864       10.9782455188
  H         7.4237549417       11.1071348131        9.3598737237
  H        10.7980768705       12.0842086060       10.5329194891
  H         9.7026024219       12.6374546949        9.3498446501
  H         9.0634202786       12.3282259599       11.0472520070
  H         9.9672592989        4.5545414621        6.8286325658
  H        10.8229646594        5.9721612046        6.2981699839
  H        11.5820443231        8.8985534768       11.7394900736
  H        11.9029916588       10.9655340712        9.3016051959
  C        14.4388635508       10.3130105883        5.2760633508
  H        20.1553083214        9.6305071347        7.6760380864
  H         9.2999270937        5.8957422674        9.9562366822
  H        15.0651330884        9.9355546630        4.4449425010
  H        13.3382327220       10.2176376364        5.0652223667
  H        14.7079392380       11.3639678786        5.3267029118
  H         9.7839416598        9.8960958561       10.6274678268
      57
 i =      949, time =      474.500, E =      -287.9389392327
  C        17.2360836744        9.8099378159        5.8197234092
  C        16.3256548246        9.7288526155        6.9093654451
  C        16.7969994428        9.5877973981        8.2343137908
  C        18.2372445749        9.5618398564        8.4711703741
  C        19.1141290655        9.6234612214        7.3505653219
  C        18.6461713093        9.7330973356        6.0576941892
  C        15.8541605562        9.3778957817        9.3320147573
  C        14.4257001190        9.4566693113        8.9919059763
  C        13.9864039945       10.1207886704        7.7341415855
  C        14.8281878624        9.5445675047        6.5709034752
  C        13.5422582125        8.9763223607        9.9299015979
  C        12.0518463404        9.0185719327        9.8210319498
  C        11.5924352700       10.0552832104        8.7997418599
  C        12.4412527685       10.0122431307        7.5132414873
  C        11.4354172408        7.6004336085        9.6919841660
  C        10.5890083867        7.4423158694        8.5457587244
  C         9.6504374195        8.5317030222        8.1928266140
  C        10.0958907874       10.0138853993        8.5969556748
  N         9.3955273348       10.5279412346        9.9110247025
  C         9.7461745730       11.9792010039       10.2392539601
  O        11.5274255232        9.5722424976       11.0603325669
  O        11.5533392515        6.7850914263       10.6135811510
  C        10.0899072461        6.1149492064        8.2416694963
  O         9.3882676339        5.3826354022        9.0966644513
  O         8.5927757175        8.3679634691        7.5173923243
  O        13.9792634333        8.4261867441       11.0554242691
  O        14.4943170957        8.0692472685        6.4243376666
  O        16.2331368374        9.2487178276       10.5242438629
  O        18.9084545856        9.3244489632        9.6630842358
  N        10.2632495839        5.5745243281        7.0557011693
  C         7.8755469564       10.2682503192        9.9513738569
  H        16.8172346264        9.8860279421        4.8446793054
  H        19.2801442177        9.8150966140        5.1672352144
  H         9.7308926643       10.6308665422        7.7875474789
  H        15.1692233539        7.7618778960        5.8347685899
  H        14.1619536025       11.1835101224        7.7373049002
  H        12.1261643158       10.8395816699        6.8932045937
  H        12.2052510949        9.1961138733        6.7958118392
  H        18.1872274363        9.2497080041       10.4011330782
  H        15.0232842109        8.7011786883       11.1832658448
  H         7.6434439354        9.3558744388        9.3701286028
  H         7.5003340547       10.2751907366       10.9807364417
  H         7.4348597862       11.1033186224        9.3716237348
  H        10.7963230789       12.0856832866       10.5315929250
  H         9.6936193250       12.6344228019        9.3554245035
  H         9.0619497397       12.3236747015       11.0461370410
  H         9.9623092686        4.5594671864        6.8301455332
  H        10.8108367562        5.9773240926        6.2952880011
  H        11.5895592250        8.9012772608       11.7429189878
  H        11.8979744896       10.9669123165        9.3006330922
  C        14.4408193175       10.3142822569        5.2747896572
  H        20.1525976415        9.6316099715        7.6759485593
  H         9.2996535044        5.8892144217        9.9578033872
  H        15.0531212823        9.9286277107        4.4500078566
  H        13.3534184257       10.2138450719        5.0688085033
  H        14.7083058106       11.3405843120        5.3241615736
  H         9.7862940525        9.8829371740       10.6261001708
      57
 i =      950, time =      475.000, E =      -287.9371763335
  C        17.2350808995        9.8108215566        5.8193255658
  C        16.3268385954        9.7295524266        6.9102076219
  C        16.7982455938        9.5850626253        8.2300924871
  C        18.2347968512        9.5629541920        8.4702274693
  C        19.1153728160        9.6241708650        7.3503891823
  C        18.6445826717        9.7335002308        6.0591526563
  C        15.8535817518        9.3767264893        9.3319561058
  C        14.4269594461        9.4593816741        8.9892995448
  C        13.9857947789       10.1217133721        7.7331722276
  C        14.8282668079        9.5436135563        6.5701585904
  C        13.5435171405        8.9762773984        9.9295810812
  C        12.0544922139        9.0151654906        9.8219842133
  C        11.5933179024       10.0586018044        8.8008750539
  C        12.4442337559       10.0103279345        7.5158376320
  C        11.4332897891        7.6017837427        9.6951707879
  C        10.5896522686        7.4386265979        8.5455674738
  C         9.6484484663        8.5377100282        8.1915304302
  C        10.0938297909       10.0116705290        8.5949843691
  N         9.3969719396       10.5277559625        9.9134105754
  C         9.7401365321       11.9801931797       10.2380768842
  O        11.5252026631        9.5758982127       11.0597641821
  O        11.5521692865        6.7868033900       10.6107080812
  C        10.0876453880        6.1145157579        8.2409899959
  O         9.3889393004        5.3810303513        9.0950898470
  O         8.5916299580        8.3700519565        7.5170638441
  O        13.9786954772        8.4261932962       11.0552178625
  O        14.4961544985        8.0701832894        6.4266379562
  O        16.2350157043        9.2470260886       10.5216878396
  O        18.9077348854        9.3234838097        9.6593583182
  N        10.2696129009        5.5726565431        7.0569208868
  C         7.8798291866       10.2647831315        9.9515481583
  H        16.8239551191        9.8846314211        4.8339930072
  H        19.2696747435        9.8154071414        5.1795195006
  H         9.7219581440       10.6230610130        7.8019314381
  H        15.1696304678        7.7599076202        5.8460392213
  H        14.1643198811       11.1958926482        7.7288749092
  H        12.1220063912       10.8394166428        6.8955693712
  H        12.2014853295        9.1959060518        6.7847269563
  H        18.1714794154        9.2453883720       10.3971098317
  H        15.0234884369        8.6938660048       11.1874503100
  H         7.6513055115        9.3536236454        9.3783135149
  H         7.4936796342       10.2955087543       10.9830470275
  H         7.4455867381       11.0989017433        9.3841410701
  H        10.7942584631       12.0860507626       10.5314363003
  H         9.6831087364       12.6304705698        9.3608337092
  H         9.0615489481       12.3188432158       11.0439231081
  H         9.9579997667        4.5691782604        6.8334857770
  H        10.7989320695        5.9836668130        6.2936176300
  H        11.5980893356        8.9022037879       11.7478153021
  H        11.8928177364       10.9697608807        9.2996600867
  C        14.4427276910       10.3151991345        5.2735317328
  H        20.1503581373        9.6323489168        7.6744609163
  H         9.3002110457        5.8813650235        9.9574269352
  H        15.0398448831        9.9213071234        4.4543856915
  H        13.3700849249       10.2099287034        5.0721004895
  H        14.7090306314       11.3205743806        5.3225072878
  H         9.7902386030        9.8713225512       10.6252792388
      57
 i =      951, time =      475.500, E =      -287.9351252544
  C        17.2341539612        9.8116358221        5.8193284523
  C        16.3280561735        9.7301173321        6.9106986307
  C        16.7997094190        9.5823230221        8.2261504927
  C        18.2324046459        9.5639209232        8.4691627175
  C        19.1165424508        9.6249381145        7.3504423811
  C        18.6427067303        9.7339888374        6.0605210424
  C        15.8528597341        9.3757971331        9.3315226187
  C        14.4281937702        9.4620654205        8.9869215133
  C        13.9850460359       10.1224395873        7.7321311958
  C        14.8282562570        9.5427333248        6.5693593592
  C        13.5450247653        8.9762097662        9.9292593738
  C        12.0570047651        9.0118102425        9.8229970174
  C        11.5944410041       10.0617728669        8.8018932961
  C        12.4471149646       10.0083150327        7.5181354099
  C        11.4310991288        7.6032385914        9.6982831024
  C        10.5899733067        7.4352927707        8.5450510670
  C         9.6464474110        8.5435191169        8.1902242173
  C        10.0917430230       10.0092196420        8.5932101539
  N         9.3982648385       10.5274416543        9.9156964336
  C         9.7341753921       11.9811195446       10.2369700624
  O        11.5229927193        9.5794836766       11.0592573370
  O        11.5510498259        6.7884267607       10.6079126729
  C        10.0856556514        6.1139689447        8.2404743954
  O         9.3894695605        5.3795571374        9.0935798051
  O         8.5906574681        8.3721234126        7.5169050609
  O        13.9782567193        8.4262387168       11.0551671827
  O        14.4978546841        8.0714583707        6.4290733724
  O        16.2370081232        9.2452355791       10.5193391270
  O        18.9066000482        9.3225764173        9.6557765680
  N        10.2758478511        5.5703546693        7.0579753993
  C         7.8841455547       10.2615448028        9.9515267202
  H        16.8311196191        9.8834084919        4.8221071843
  H        19.2604113587        9.8154935174        5.1919234157
  H         9.7125872058       10.6170551998        7.8145773080
  H        15.1727585497        7.7561421264        5.8548346241
  H        14.1680170378       11.2089567863        7.7211758414
  H        12.1179019782       10.8411743371        6.8977924891
  H        12.1981852406        9.1953076881        6.7764605770
  H        18.1587837205        9.2414857380       10.3896932155
  H        15.0207731771        8.6862147694       11.1896919931
  H         7.6593341697        9.3514173382        9.3874490092
  H         7.4878924735       10.3152222909       10.9848179424
  H         7.4556319522       11.0943215320        9.3968092176
  H        10.7915925371       12.0853803480       10.5323295261
  H         9.6710775719       12.6259409957        9.3655800632
  H         9.0619364081       12.3138771612       11.0409347154
  H         9.9542858529        4.5830929918        6.8384500613
  H        10.7875001222        5.9913042811        6.2928384694
  H        11.6075408715        8.9019435835       11.7536677961
  H        11.8876221334       10.9742083216        9.2988026804
  C        14.4445937560       10.3156171455        5.2723407944
  H        20.1488644879        9.6327307780        7.6716776089
  H         9.3015863396        5.8723379390        9.9552512047
  H        15.0258469233        9.9133716950        4.4575549849
  H        13.3870925650       10.2058750683        5.0749495571
  H        14.7106317368       11.3058561891        5.3217993882
  H         9.7956476645        9.8616811841       10.6247896810
      57
 i =      952, time =      476.000, E =      -287.9334782760
  C        17.2332829466        9.8123920948        5.8196748603
  C        16.3292956560        9.7305527715        6.9108118803
  C        16.8013821594        9.5795548087        8.2224898886
  C        18.2300825978        9.5647442247        8.4679492696
  C        19.1176100766        9.6257725333        7.3507165027
  C        18.6404859610        9.7345616662        6.0618868942
  C        15.8520103678        9.3751031389        9.3306843603
  C        14.4293996172        9.4647352181        8.9847769445
  C        13.9841795685       10.1230509957        7.7310006192
  C        14.8281676923        9.5419234537        6.5685045012
  C        13.5467971575        8.9761280426        9.9289191316
  C        12.0593862124        9.0085237363        9.8240672737
  C        11.5958012869       10.0647865397        8.8027953430
  C        12.4498850899       10.0062038358        7.5201067647
  C        11.4288157430        7.6048246429        9.7012902133
  C        10.5899624130        7.4323357018        8.5441938130
  C         9.6444366345        8.5491257722        8.1889151712
  C        10.0896530077       10.0064960303        8.5916841592
  N         9.3994250949       10.5269607798        9.9179168675
  C         9.7282941254       11.9819391914       10.2359455440
  O        11.5207953459        9.5829753181       11.0588504576
  O        11.5499743465        6.7899482683       10.6052071325
  C        10.0839530384        6.1133032407        8.2401226402
  O         9.3898518726        5.3781836352        9.0920999058
  O         8.5898439495        8.3742025242        7.5169082100
  O        13.9779435453        8.4263169434       11.0552746592
  O        14.4994228650        8.0730831743        6.4316802999
  O        16.2391330101        9.2433275109       10.5171809862
  O        18.9050129074        9.3217146878        9.6523257758
  N        10.2820026830        5.5676501291        7.0589158355
  C         7.8885465109       10.2585141519        9.9514081735
  H        16.8389145849        9.8823163647        4.8096155423
  H        19.2529470615        9.8154340938        5.2035969153
  H         9.7024707790       10.6133560121        7.8248549222
  H        15.1787675922        7.7505009983        5.8611706669
  H        14.1728726999       11.2218521073        7.7141863794
  H        12.1139906975       10.8445783653        6.9000715111
  H        12.1954523373        9.1945901492        6.7712870046
  H        18.1493225573        9.2379843526       10.3787502370
  H        15.0151572347        8.6782159320       11.1900210933
  H         7.6674122950        9.3488901903        9.3974022826
  H         7.4831569001       10.3342570248       10.9857420277
  H         7.4647722768       11.0900128103        9.4091056862
  H        10.7880475589       12.0837491627       10.5341515391
  H         9.6574396387       12.6211374983        9.3692291999
  H         9.0627752864       12.3088945515       11.0375370445
  H         9.9509717220        4.6004205165        6.8447872533
  H        10.7766374585        6.0003923473        6.2926500806
  H        11.6178784139        8.9011923755       11.7599208696
  H        11.8824131966       10.9803227659        9.2981175479
  C        14.4464575664       10.3154314603        5.2712575496
  H        20.1483499697        9.6327657393        7.6676800215
  H         9.3037532685        5.8622933157        9.9515916263
  H        15.0115350183        9.9045432687        4.4590527413
  H        13.4033361330       10.2016234654        5.0772302210
  H        14.7135515869       11.2977947710        5.3220548329
  H         9.8024427355        9.8543015689       10.6244456582
      57
 i =      953, time =      476.500, E =      -287.9328032907
  C        17.2324572014        9.8130942914        5.8203006346
  C        16.3305336768        9.7308583276        6.9105220005
  C        16.8032396414        9.5767608461        8.2191439160
  C        18.2278686167        9.5654191880        8.4665715294
  C        19.1185405238        9.6266764867        7.3511999638
  C        18.6378871849        9.7352127685        6.0633226181
  C        15.8510612966        9.3746472254        9.3294277134
  C        14.4305614592        9.4673811812        8.9828900462
  C        13.9832245760       10.1236190753        7.7297736427
  C        14.8280140410        9.5411884681        6.5675995641
  C        13.5488315067        8.9760407900        9.9285464030
  C        12.0616177734        9.0053553253        9.8251826240
  C        11.5973866099       10.0676137481        8.8035749944
  C        12.4525067198       10.0040256037        7.5217087916
  C        11.4264299911        7.6065540410        9.7041323496
  C        10.5896106808        7.4298037746        8.5429893986
  C         9.6424367596        8.5544736742        8.1876208969
  C        10.0875946997       10.0035017930        8.5904542056
  N         9.4004589296       10.5262837607        9.9200818006
  C         9.7225497367       11.9826030483       10.2350160829
  O        11.5186311212        9.5863179472       11.0585875713
  O        11.5489467762        6.7913404846       10.6026293948
  C        10.0825696322        6.1125189645        8.2399361852
  O         9.3900774080        5.3768861809        9.0906195053
  O         8.5891826389        8.3762945608        7.5170664256
  O        13.9777496303        8.4264202567       11.0555414230
  O        14.5008760193        8.0750421792        6.4344491795
  O        16.2413877666        9.2413017381       10.5152119190
  O        18.9029590033        9.3208959515        9.6490119606
  N        10.2880778056        5.5646255811        7.0597876559
  C         7.8930430761       10.2557013777        9.9512868062
  H        16.8474523150        9.8813249828        4.7972600706
  H        19.2479029471        9.8153023603        5.2136368126
  H         9.6914847230       10.6123450480        7.8322520712
  H        15.1873387139        7.7431628759        5.8653612401
  H        14.1786748904       11.2336656315        7.7079609503
  H        12.1104655013       10.8492652412        6.9026043049
  H        12.1933883898        9.1939425997        6.7694491472
  H        18.1432034254        9.2348803256       10.3644463772
  H        15.0068146544        8.6699431227       11.1885101613
  H         7.6753431968        9.3456887353        9.4079432977
  H         7.4796902182       10.3523475114       10.9855595722
  H         7.4726992301       11.0864485152        9.4203985674
  H        10.7834255630       12.0812564060       10.5367677945
  H         9.6422408995       12.6163785954        9.3713567384
  H         9.0636837217       12.3040698661       11.0341709890
  H         9.9477582887        4.6198831455        6.8521004748
  H        10.7664846496        6.0109649425        6.2928180355
  H        11.6289533349        8.9006540905       11.7659505952
  H        11.8772367663       10.9880175658        9.2976118777
  C        14.4483627064       10.3145912461        5.2703308665
  H        20.1490108886        9.6324600533        7.6625729177
  H         9.3066503717        5.8515654602        9.9469615898
  H        14.9974090014        9.8946630937        4.4584599172
  H        13.4175108086       10.1971518344        5.0787997052
  H        14.7180368012       11.2971710612        5.3232428600
  H         9.8104993569        9.8494945535       10.6241151734
      57
 i =      954, time =      477.000, E =      -287.9332307032
  C        17.2316708987        9.8137441155        5.8211359106
  C        16.3317431954        9.7310327855        6.9098137781
  C        16.8052485533        9.5739544689        8.2161484790
  C        18.2258073597        9.5659397269        8.4650205252
  C        19.1193024223        9.6276488498        7.3518765782
  C        18.6349016742        9.7359346464        6.0648827212
  C        15.8500486227        9.3744305825        9.3277581041
  C        14.4316600057        9.4699855312        8.9812862465
  C        13.9822136170       10.1242037894        7.7284498964
  C        14.8278103353        9.5405341779        6.5666528650
  C        13.5511117661        8.9759562109        9.9281292276
  C        12.0636768441        9.0023642516        9.8263268801
  C        11.5991797599       10.0702278214        8.8042289639
  C        12.4549369582       10.0018297327        7.5229049768
  C        11.4239407225        7.6084306780        9.7067433031
  C        10.5889154673        7.4277468461        8.5414433436
  C         9.6404747685        8.5594932579        8.1863605490
  C        10.0855986268       10.0002715232        8.5895446263
  N         9.4013690602       10.5253906838        9.9221903096
  C         9.7170115762       11.9830651832       10.2341857087
  O        11.5165276129        9.5894521821       11.0585087749
  O        11.5479739415        6.7925738662       10.6002227508
  C        10.0815363059        6.1116215003        8.2399122714
  O         9.3901407077        5.3756404729        9.0891048368
  O         8.5886665102        8.3783978885        7.5173707767
  O        13.9776602685        8.4265390445       11.0559645940
  O        14.5022500777        8.0772985036        6.4373405542
  O        16.2437587077        9.2391661487       10.5134280283
  O        18.9004465181        9.3201201526        9.6458380692
  N        10.2940674728        5.5614052439        7.0606349387
  C         7.8976295079       10.2531267220        9.9512459270
  H        16.8567828080        9.8804119704        4.7857975669
  H        19.2457625861        9.8151574518        5.2212977662
  H         9.6796890681       10.6141468273        7.8365548335
  H        15.1977286949        7.7345410127        5.8680271378
  H        14.1851906225       11.2435669388        7.7025703395
  H        12.1075301499       10.8548104133        6.9055765072
  H        12.1920640040        9.1934635207        6.7710598774
  H        18.1403378238        9.2321505722       10.3472383956
  H        14.9961180662        8.6615142380       11.1853113320
  H         7.6829108632        9.3414992509        9.4188134521
  H         7.4776804250       10.3691759388       10.9841047745
  H         7.4791241022       11.0840458357        9.4300751617
  H        10.7776204567       12.0780311067       10.5400296764
  H         9.6256074483       12.6119373687        9.3716416102
  H         9.0642610481       12.2995900406       11.0313042499
  H         9.9442065232        4.6397902271        6.8598698454
  H        10.7571363096        6.0229409004        6.2931927746
  H        11.6405601311        8.9009685524       11.7711757359
  H        11.8721289400       10.9970573473        9.2972362874
  C        14.4503644834       10.3131221943        5.2696036192
  H        20.1509599885        9.6318227719        7.6564752473
  H         9.3101865155        5.8405955243        9.9420400982
  H        14.9839358760        9.8836864154        4.4554960466
  H        13.4283718670       10.1924701285        5.0795432042
  H        14.7240679175       11.3038155933        5.3252557343
  H         9.8196672296        9.8474885783       10.6237258795
      57
 i =      955, time =      477.500, E =      -287.9345633366
  C        17.2309228273        9.8143421768        5.8221093822
  C        16.3328959544        9.7310755054        6.9086856522
  C        16.8073682636        9.5711558193        8.2135338170
  C        18.2239451783        9.5663007781        8.4632940093
  C        19.1198730930        9.6286856372        7.3527256174
  C        18.6315511965        9.7367195639        6.0665945319
  C        15.8490152934        9.3744501931        9.3257014264
  C        14.4326747404        9.4725268296        8.9799866874
  C        13.9811807231       10.1248508598        7.7270349114
  C        14.8275734810        9.5399661644        6.5656745693
  C        13.5536096287        8.9758815425        9.9276583663
  C        12.0655415370        8.9996129030        9.8274815753
  C        11.6011587675       10.0726092821        8.8047584915
  C        12.4571343502        9.9996778405        7.5236731872
  C        11.4213532673        7.6104505088        9.7090580505
  C        10.5878823765        7.4262087117        8.5395725602
  C         9.6385805553        8.5641123032        8.1851534853
  C        10.0836854570        9.9968711836        8.5889505755
  N         9.4021568597       10.5242732211        9.9242335568
  C         9.7117468548       11.9832897574       10.2334473954
  O        11.5145153521        9.5923238217       11.0586447568
  O        11.5470635575        6.7936209123       10.5980295219
  C        10.0808790863        6.1106204831        8.2400442278
  O         9.3900397395        5.3744222575        9.0875209451
  O         8.5882863767        8.3805068108        7.5178094610
  O        13.9776498790        8.4266618660       11.0565360582
  O        14.5035924608        8.0797986873        6.4402959301
  O        16.2462234748        9.2369362451       10.5118196459
  O        18.8975065923        9.3193900615        9.6427990638
  N        10.2999686803        5.5581450055        7.0614980012
  C         7.9022859250       10.2508155106        9.9513497971
  H        16.8668829605        9.8795635477        4.7759157016
  H        19.2467603034        9.8150331326        5.2261402009
  H         9.6673385143       10.6185822589        7.8378996679
  H        15.2089267024        7.7252121922        5.8699695899
  H        14.1921779111       11.2508813438        7.6980826958
  H        12.1053741066       10.8607648121        6.9091375995
  H        12.1915065698        9.1931541465        6.7760675291
  H        18.1403981467        9.2297430761       10.3278720065
  H        14.9836657699        8.6530851565       11.1806612798
  H         7.6899075349        9.3360923783        9.4297628618
  H         7.4772591934       10.3844222761       10.9813300275
  H         7.4838345768       11.0830862626        9.4376175336
  H        10.7706328103       12.0742317918       10.5437795504
  H         9.6077377922       12.6080001271        9.3699283211
  H         9.0641301491       12.2956276547       11.0293752925
  H         9.9397555141        4.6581795708        6.8674898587
  H        10.7486199234        6.0361158619        6.2937223345
  H        11.6524597414        8.9026488915       11.7751304398
  H        11.8671136858       11.0070744426        9.2968917804
  C        14.4525201719       10.3111225580        5.2691037350
  H        20.1541983413        9.6308679879        7.6495141303
  H         9.3142502153        5.8298783630        9.9376005856
  H        14.9714878110        9.8717026247        4.4500827595
  H        13.4349524972       10.1876342469        5.0794063066
  H        14.7313558639       11.3165970504        5.3279061268
  H         9.8297769094        9.8483892973       10.6232698194
      57
 i =      956, time =      478.000, E =      -287.9364045032
  C        17.2302065037        9.8148961240        5.8231664040
  C        16.3339792634        9.7309868084        6.9071340207
  C        16.8095810454        9.5683526584        8.2112879424
  C        18.2223028384        9.5665032718        8.4613725100
  C        19.1202478134        9.6297944854        7.3537344084
  C        18.6278448187        9.7375711658        6.0684758782
  C        15.8479949661        9.3746995486        9.3232726852
  C        14.4335989292        9.4750156495        8.9789901084
  C        13.9801460674       10.1255989052        7.7255205975
  C        14.8273183876        9.5394818465        6.5646629846
  C        13.5563201805        8.9758217774        9.9271213819
  C        12.0672166924        8.9971273345        9.8286420647
  C        11.6033242245       10.0747771424        8.8051756297
  C        12.4590910960        9.9976108162        7.5240177868
  C        11.4186438763        7.6126288702        9.7110473622
  C        10.5865102387        7.4252051907        8.5373798972
  C         9.6367605653        8.5683211402        8.1840013067
  C        10.0818402035        9.9933471656        8.5886339695
  N         9.4028331618       10.5229194375        9.9262230110
  C         9.7067424687       11.9832575022       10.2327743748
  O        11.5125990531        9.5949259595       11.0590165338
  O        11.5462112834        6.7944717897       10.5960590910
  C        10.0806081598        6.1095164645        8.2403228887
  O         9.3897746043        5.3731931909        9.0858160564
  O         8.5880259296        8.3826411318        7.5183743489
  O        13.9776810785        8.4267773115       11.0572505418
  O        14.5049695244        8.0825135631        6.4432873171
  O        16.2487860862        9.2346064933       10.5103504064
  O        18.8941548845        9.3187005920        9.6398395837
  N        10.3058590052        5.5549697911        7.0624208443
  C         7.9070409559       10.2487662169        9.9516395340
  H        16.8777903138        9.8787642297        4.7680510712
  H        19.2508452694        9.8149298652        5.2281651203
  H         9.6546928135       10.6252612162        7.8367443532
  H        15.2199916643        7.7156979236        5.8720439291
  H        14.1994920880       11.2552133857        7.6944982376
  H        12.1041289500       10.8667712622        6.9134316123
  H        12.1916909408        9.1929120449        6.7843290294
  H        18.1428045552        9.2275405739       10.3071003898
  H        14.9701144336        8.6447334369       11.1748046028
  H         7.6962434681        9.3292848888        9.4407253927
  H         7.4784898337       10.3979923417       10.9772724498
  H         7.4867869102       11.0836493338        9.4427448157
  H        10.7624774843       12.0699885134       10.5479104795
  H         9.5886565788       12.6045914539        9.3662294874
  H         9.0629771324       12.2922677985       11.0287147773
  H         9.9337331524        4.6733208602        6.8744359288
  H        10.7407868067        6.0503479638        6.2944579420
  H        11.6645600461        8.9060691209       11.7775580801
  H        11.8621408419       11.0177395480        9.2964402236
  C        14.4549019821       10.3087098862        5.2688319013
  H        20.1586534111        9.6296014016        7.6417231677
  H         9.3187808602        5.8197582836        9.9343525326
  H        14.9601481305        9.8587788424        4.4422922995
  H        13.4368114540       10.1826941290        5.0784132237
  H        14.7395120848       11.3338718837        5.3309833369
  H         9.8407848330        9.8521897871       10.6227965139
      57
 i =      957, time =      478.500, E =      -287.9384092598
  C        17.2295322386        9.8154030758        5.8242419388
  C        16.3349624658        9.7307678519        6.9051904657
  C        16.8118285357        9.5655840473        8.2094315666
  C        18.2209284641        9.5665446750        8.4592734272
  C        19.1204247006        9.6309629626        7.3548715752
  C        18.6238820619        9.7384803643        6.0704825707
  C        15.8470413862        9.3751662719        9.3205388584
  C        14.4344106149        9.4774191446        8.9783088655
  C        13.9791461428       10.1264586544        7.7239284407
  C        14.8270646538        9.5390867601        6.5636340619
  C        13.5591858387        8.9757813680        9.9265181191
  C        12.0686795771        8.9949763575        9.8297831520
  C        11.6056378668       10.0767170757        8.8054870696
  C        12.4607706292        9.9957100735        7.5239510294
  C        11.4158384949        7.6149381044        9.7126527659
  C        10.5848246238        7.4247655450        8.5349112245
  C         9.6350534964        8.5720384542        8.1829243622
  C        10.0800722544        9.9898223349        8.5885469108
  N         9.4033957037       10.5213492185        9.9281299818
  C         9.7020566555       11.9829628475       10.2321448975
  O        11.5108163837        9.5972159404       11.0596284388
  O        11.5454272714        6.7951055363       10.5943507388
  C        10.0807352148        6.1083311141        8.2407334137
  O         9.3893506215        5.3719414084        9.0839764665
  O         8.5878723169        8.3847832262        7.5190469134
  O        13.9777047680        8.4268707462       11.0580874659
  O        14.5064169812        8.0853666950        6.4462367634
  O        16.2514026749        9.2322080044       10.5090061356
  O        18.8904827706        9.3180599664        9.6369447419
  N        10.3117110924        5.5520455683        7.0634204415
  C         7.9118303061       10.2470163288        9.9521258115
  H        16.8892917634        9.8780221864        4.7626395831
  H        19.2576237386        9.8148196803        5.2276879170
  H         9.6423415207       10.6335009230        7.8337562921
  H        15.2298673376        7.7066669832        5.8749804955
  H        14.2068796360       11.2562628587        7.6918730675
  H        12.1039148549       10.8724098741        6.9184714143
  H        12.1925492742        9.1925412057        6.7954368566
  H        18.1466948937        9.2254298402       10.2862496091
  H        14.9565548715        8.6367098845       11.1681269716
  H         7.7017521681        9.3211398490        9.4515037759
  H         7.4813615688       10.4095875211       10.9721455481
  H         7.4879938980       11.0856028724        9.4452282171
  H        10.7534018834       12.0655160134       10.5522559267
  H         9.5687643155       12.6016861774        9.3607966536
  H         9.0606003163       12.2896066457       11.0295466771
  H         9.9256304600        4.6835263454        6.8801203641
  H        10.7335827529        6.0651713748        6.2955116036
  H        11.6765705317        8.9113851213       11.7783212700
  H        11.8572447197       11.0284922280        9.2957337432
  C        14.4575148910       10.3060541421        5.2687718644
  H        20.1640760706        9.6280520841        7.6332583925
  H         9.3236560730        5.8106861770        9.9329510910
  H        14.9500774207        9.8453209917        4.4325268980
  H        13.4339653470       10.1778453997        5.0766876326
  H        14.7479212611       11.3534208049        5.3341980170
  H         9.8524635972        9.8587223119       10.6224194544
      57
 i =      958, time =      479.000, E =      -287.9402653611
  C        17.2289000108        9.8158702356        5.8253019996
  C        16.3358375143        9.7304169644        6.9028623118
  C        16.8140950504        9.5628353160        8.2079354030
  C        18.2198356680        9.5664260906        8.4569791705
  C        19.1204174232        9.6322002311        7.3561246435
  C        18.6197093778        9.7394567682        6.0725850268
  C        15.8461887129        9.3758423650        9.3175240030
  C        14.4351078033        9.4797541372        8.9779325155
  C        13.9781947012       10.1274412746        7.7222525537
  C        14.8268266622        9.5387767289        6.5625835631
  C        13.5621989928        8.9757618747        9.9258410076
  C        12.0699417485        8.9931786383        9.8309024685
  C        11.6081033197       10.0784594780        8.8057081750
  C        12.4621809390        9.9940187329        7.5235046428
  C        11.4129115530        7.6173890536        9.7138613670
  C        10.5828253888        7.4248961660        8.5321735769
  C         9.6334625489        8.5752680359        8.1819179733
  C        10.0783510859        9.9863562718        8.5886293610
  N         9.4038543844       10.5195625532        9.9299602448
  C         9.6976306260       11.9824117903       10.2315212989
  O        11.5091659466        9.5992118528       11.0604823804
  O        11.5447042506        6.7955218619       10.5928999867
  C        10.0812620694        6.1070664196        8.2412652956
  O         9.3887677463        5.3706381484        9.0819692401
  O         8.5878069684        8.3869584602        7.5198198196
  O        13.9776633818        8.4269292020       11.0590387088
  O        14.5079859497        8.0883401138        6.4491314600
  O        16.2540794629        9.2297262526       10.5077419355
  O        18.8865300481        9.3174650086        9.6340317380
  N        10.3176015923        5.5494345292        7.0645178001
  C         7.9166749133       10.2455642264        9.9528006632
  H        16.9013354006        9.8773391277        4.7598137717
  H        19.2665649567        9.8146500735        5.2253368905
  H         9.6306730039       10.6426652653        7.8296599978
  H        15.2378860257        7.6985264322        5.8793951841
  H        14.2142560831       11.2539791251        7.6901858304
  H        12.1047900846       10.8774374161        6.9242944127
  H        12.1939810180        9.1917473050        6.8090446945
  H        18.1510359364        9.2232211768       10.2663982437
  H        14.9439677408        8.6291199346       11.1609140871
  H         7.7064298402        9.3117183001        9.4621819674
  H         7.4858389532       10.4192144671       10.9661770020
  H         7.4876286699       11.0886352330        9.4450758620
  H        10.7435718941       12.0609502433       10.5567481751
  H         9.5481195266       12.5990989368        9.3539557188
  H         9.0568877304       12.2876184126       11.0319370617
  H         9.9150324488        4.6880434848        6.8842284875
  H        10.7267800394        6.0803566870        6.2970525864
  H        11.6884675696        8.9186640383       11.7774936000
  H        11.8523661812       11.0389765940        9.2946151313
  C        14.4603781104       10.3032630936        5.2688816413
  H        20.1702254182        9.6262248888        7.6241092168
  H         9.3288725141        5.8027923887        9.9337746069
  H        14.9411138194        9.8315683819        4.4211928483
  H        13.4269391332       10.1732378393        5.0744078404
  H        14.7561349146       11.3734056531        5.3373244457
  H         9.8648154357        9.8678153224       10.6222895372
      57
 i =      959, time =      479.500, E =      -287.9416807748
  C        17.2283184443        9.8163000554        5.8263149665
  C        16.3365899186        9.7299335340        6.9001789786
  C        16.8163462755        9.5601153297        8.2067789314
  C        18.2190457663        9.5661481393        8.4544929627
  C        19.1202452785        9.6335057214        7.3574698761
  C        18.6154191857        9.7405036171        6.0747240529
  C        15.8454779042        9.3767152734        9.3142772389
  C        14.4356845162        9.4820190306        8.9778523166
  C        13.9773107183       10.1285367572        7.7205022442
  C        14.8266202916        9.5385502175        6.5615152851
  C        13.5653258897        8.9757631526        9.9250913712
  C        12.0710044980        8.9917678380        9.8319884943
  C        11.6107040305       10.0800194724        8.8058514250
  C        12.4633233587        9.9925955875        7.5227232918
  C        11.4098620541        7.6199692077        9.7146548772
  C        10.5805276114        7.4256027842        8.5291972606
  C         9.6320045626        8.5779871674        8.1809846108
  C        10.0766609441        9.9830361861        8.5888231143
  N         9.4042140220       10.5175784093        9.9317004393
  C         9.6934242999       11.9816235802       10.2308722324
  O        11.5076585015        9.6009231162       11.0615653503
  O        11.5440402570        6.7957198465       10.5917101316
  C        10.0821856254        6.1057353551        8.2419045137
  O         9.3880286200        5.3692742666        9.0797949714
  O         8.5878117501        8.3891762000        7.5206801617
  O        13.9774946643        8.4269395094       11.0600884532
  O        14.5097017039        8.0913998099        6.4519444317
  O        16.2568017768        9.2271708628       10.5065232506
  O        18.8823779520        9.3169191862        9.6310361545
  N        10.3235380523        5.5471630139        7.0657106924
  C         7.9215501262       10.2444200867        9.9536304313
  H        16.9137257112        9.8767313299        4.7595893856
  H        19.2769350297        9.8143580606        5.2219150231
  H         9.6201700353       10.6520404093        7.8251993342
  H        15.2435153711        7.6916514629        5.8856960612
  H        14.2215055689       11.2484737863        7.6894263629
  H        12.1067716863       10.8816327434        6.9308331967
  H        12.1958449943        9.1901561205        6.8246244630
  H        18.1546078255        9.2207174429       10.2488789874
  H        14.9335247171        8.6221391253       11.1534982894
  H         7.7102680047        9.3012744173        9.4728158443
  H         7.4918123431       10.4268325153       10.9597216226
  H         7.4859445350       11.0922611648        9.4424006075
  H        10.7332954316       12.0564652393       10.5613024298
  H         9.5269687580       12.5966011132        9.3461885347
  H         9.0518692630       12.2862396243       11.0357872196
  H         9.9019400515        4.6868913082        6.8865879874
  H        10.7202111195        6.0955405440        6.2992481887
  H        11.7001705758        8.9277746208       11.7753055715
  H        11.8474957429       11.0487745680        9.2929476807
  C        14.4634574818       10.3004397230        5.2691029394
  H        20.1767576424        9.6241390998        7.6143280623
  H         9.3344195624        5.7961269252        9.9369236603
  H        14.9331068083        9.8179284912        4.4088890361
  H        13.4166682021       10.1690934259        5.0718224869
  H        14.7636982378       11.3920510158        5.3401324574
  H         9.8777589958        9.8791716904       10.6225953114
      57
 i =      960, time =      480.000, E =      -287.9424130182
  C        17.2277902304        9.8167007326        5.8272757804
  C        16.3372174854        9.7293085031        6.8971341345
  C        16.8185813584        9.5573930961        8.2059196399
  C        18.2185651201        9.5657063501        8.4517844124
  C        19.1199295916        9.6348985478        7.3589010101
  C        18.6110462801        9.7416402892        6.0768687219
  C        15.8449378294        9.3777859434        9.3107983638
  C        14.4361462794        9.4842471852        8.9780556743
  C        13.9764970827       10.1297377156        7.7186623746
  C        14.8264578217        9.5384021481        6.5604167296
  C        13.5685778609        8.9757830679        9.9242634504
  C        12.0718855724        8.9907552042        9.8330459329
  C        11.6134611214       10.0814337610        8.8059300350
  C        12.4642222166        9.9914774600        7.5216491999
  C        11.4066447793        7.6227006254        9.7150334947
  C        10.5779122266        7.4268993047        8.5259715644
  C         9.6306749826        8.5802160511        8.1801104538
  C        10.0749643626        9.9798942863        8.5890794017
  N         9.4044846015       10.5153903758        9.9333602084
  C         9.6893179417       11.9806128330       10.2301607229
  O        11.5062798350        9.6023931713       11.0628718129
  O        11.5434222807        6.7957053196       10.5907611574
  C        10.0835121273        6.1043325075        8.2426457431
  O         9.3871240652        5.3678291628        9.0774412294
  O         8.5878680451        8.3914808655        7.5216282394
  O        13.9771364469        8.4268905015       11.0612374172
  O        14.5116009279        8.0945663353        6.4547000375
  O        16.2595971104        9.2245086754       10.5052979018
  O        18.8780476402        9.3164185675        9.6278512782
  N        10.3295916404        5.5451633814        7.0670018684
  C         7.9264999209       10.2435727581        9.9545771414
  H        16.9264087309        9.8762142068        4.7618251801
  H        19.2880908383        9.8138751862        5.2182325848
  H         9.6111202623       10.6610975981        7.8209864338
  H        15.2465281103        7.6861985991        5.8942046267
  H        14.2286520469       11.2399356085        7.6895659240
  H        12.1098656073       10.8849066132        6.9380562520
  H        12.1980026623        9.1873009213        6.8418200611
  H        18.1562220183        9.2176766253       10.2347240170
  H        14.9262048388        8.6158233972       11.1460685574
  H         7.7133493712        9.2900086373        9.4836669689
  H         7.4992193538       10.4325563872       10.9531098761
  H         7.4832317496       11.0959445973        9.4373651313
  H        10.7227767093       12.0521677583       10.5659187663
  H         9.5052601176       12.5938914525        9.3379247518
  H         9.0456094835       12.2853337398       11.0409135186
  H         9.8865483745        4.6808949379        6.8872466463
  H        10.7136286693        6.1105989530        6.3022783979
  H        11.7118246514        8.9385810052       11.7721078352
  H        11.8425646862       11.0576599167        9.2905936397
  C        14.4667408067       10.2976160858        5.2693700917
  H        20.1833940829        9.6217840361        7.6038202847
  H         9.3404003168        5.7904862357        9.9422423805
  H        14.9257521397        9.8046329307        4.3960871558
  H        13.4041701114       10.1655841052        5.0691709809
  H        14.7703531074       11.4081536739        5.3424634779
  H         9.8914180496        9.8926132755       10.6235530499
      57
 i =      961, time =      480.500, E =      -287.9425266540
  C        17.2273416466        9.8170636718        5.8281521393
  C        16.3376933774        9.7285564566        6.8938462521
  C        16.8207098689        9.5547475806        8.2053462620
  C        18.2184164811        9.5651124424        8.4489354893
  C        19.1195064694        9.6363423782        7.3603510749
  C        18.6068010191        9.7428405792        6.0789064699
  C        15.8446170283        9.3790135491        9.3072233382
  C        14.4364830183        9.4863834992        8.9785201333
  C        13.9757862865       10.1309751237        7.7167928950
  C        14.8263574273        9.5383332595        6.5593190466
  C        13.5718350433        8.9758165908        9.9233891509
  C        12.0725671504        8.9901921463        9.8340369777
  C        11.6162840826       10.0826788217        8.8059519102
  C        12.4648701668        9.9907430317        7.5203728403
  C        11.4033444798        7.6254924508        9.7149874755
  C        10.5750642764        7.4287467606        8.5226167491
  C         9.6295231250        8.5818864906        8.1793155200
  C        10.0732975235        9.9770806456        8.5893489518
  N         9.4046655962       10.5130820875        9.9348806393
  C         9.6853445180       11.9794379385       10.2293842361
  O        11.5050685650        9.6036131482       11.0643366374
  O        11.5428610084        6.7954878092       10.5900663049
  C        10.0851927356        6.1029090708        8.2434539173
  O         9.3860803980        5.3663477835        9.0750061970
  O         8.5879545857        8.3938271471        7.5226268541
  O        13.9765530501        8.4267765164       11.0624425352
  O        14.5136303360        8.0977427963        6.4573220532
  O        16.2623828266        9.2218105951       10.5040647217
  O        18.8737220616        9.3159790008        9.6245116867
  N        10.3355693251        5.5434039213        7.0683345904
  C         7.9313678441       10.2430394701        9.9555541110
  H        16.9387859574        9.8758317428        4.7661454916
  H        19.2989523596        9.8131595458        5.2152099795
  H         9.6041161977       10.6690263446        7.8177010282
  H        15.2467924999        7.6824228899        5.9047309802
  H        14.2354678572       11.2290489393        7.6905654910
  H        12.1139153399       10.8871078376        6.9455833883
  H        12.2002174254        9.1827916835        6.8595686975
  H        18.1548083318        9.2140014197       10.2253098768
  H        14.9230868436        8.6104426339       11.1390555346
  H         7.7156587771        9.2786416036        9.4945906786
  H         7.5076689055       10.4363063233       10.9469906997
  H         7.4799199805       11.0989563954        9.4303876303
  H        10.7126661448       12.0483344915       10.5704246721
  H         9.4838262332       12.5907738726        9.3299408406
  H         9.0385089247       12.2847607856       11.0468164310
  H         9.8699938029        4.6717012568        6.8863642695
  H        10.7070791282        6.1248348550        6.3061627752
  H        11.7231640891        8.9503933899       11.7685130708
  H        11.8377177242       11.0651100017        9.2875401639
  C        14.4700705047       10.2949120115        5.2696026697
  H        20.1895849492        9.6192442999        7.5929175970
  H         9.3466993961        5.7857680058        9.9490996126
  H        14.9190398018        9.7924439392        4.3837750666
  H        13.3910408505       10.1630133541        5.0668007768
  H        14.7756609646       11.4201720661        5.3440971710
  H         9.9053769791        9.9073958832       10.6253475297
      57
 i =      962, time =      481.000, E =      -287.9423755184
  C        17.2269838148        9.8173918680        5.8289521444
  C        16.3380120755        9.7276744267        6.8903499873
  C        16.8227092541        9.5521775323        8.2050159812
  C        18.2185996267        9.5643659024        8.4459552867
  C        19.1190041284        9.6378412464        7.3617913047
  C        18.6027578437        9.7441100067        6.0807997561
  C        15.8445414031        9.3803877369        9.3035820124
  C        14.4367034263        9.4884402668        8.9792238575
  C        13.9751820001       10.1322019114        7.7149013269
  C        14.8263306471        9.5383387587        6.5582208989
  C        13.5750730106        8.9758570225        9.9224815114
  C        12.0730595513        8.9900923038        9.8349559317
  C        11.6191610782       10.0837704984        8.8059254280
  C        12.4652927864        9.9904240886        7.5189563019
  C        11.3999543445        7.6283300646        9.7145299935
  C        10.5719949657        7.4311341255        8.5191628725
  C         9.6285569267        8.5830056455        8.1785911872
  C        10.0716531839        9.9746373573        8.5896015234
  N         9.4047670792       10.5106752773        9.9362533044
  C         9.6814099998       11.9781298111       10.2285275204
  O        11.5040178234        9.6046255750       11.0659254122
  O        11.5423471126        6.7950823807       10.5896026887
  C        10.0872084650        6.1014759693        8.2443136910
  O         9.3849002525        5.3648379473        9.0725313434
  O         8.5880513589        8.3962384194        7.5236664745
  O        13.9757246652        8.4265966850       11.0636968437
  O        14.5157764567        8.1009349718        6.4598275550
  O        16.2651607945        9.2190677175       10.5027900303
  O        18.8694299116        9.3155986627        9.6209873204
  N        10.3414436313        5.5417703845        7.0696874467
  C         7.9361437027       10.2428013280        9.9564982175
  H        16.9506119975        9.8756172204        4.7720769154
  H        19.3088486159        9.8121722125        5.2135332764
  H         9.5993779996       10.6754087933        7.8157582592
  H        15.2445266346        7.6802639740        5.9171379631
  H        14.2419785135       11.2164286483        7.6923733487
  H        12.1188029518       10.8882694224        6.9531873364
  H        12.2023243549        9.1762012801        6.8773434182
  H        18.1498200209        9.2095789540       10.2210879755
  H        14.9245952099        8.6060024381       11.1325914366
  H         7.7173003931        9.2675910547        9.5057664560
  H         7.5169520988       10.4382301007       10.9418323586
  H         7.4763665560       11.1007045449        9.4217906866
  H        10.7032873787       12.0451014430       10.5747904308
  H         9.4628636537       12.5870076608        9.3227319529
  H         9.0308495703       12.2843268221       11.0530698870
  H         9.8531580807        4.6610625226        6.8842171083
  H        10.7004537336        6.1380535689        6.3109421989
  H        11.7343248696        8.9627371292       11.7651415558
  H        11.8329702453       11.0709615074        9.2837541780
  C        14.4733808153       10.2923420706        5.2697315354
  H        20.1950082830        9.6165388673        7.5816605129
  H         9.3533797163        5.7816146111        9.9568219423
  H        14.9127611159        9.7816813233        4.3725075563
  H        13.3784509983       10.1615381065        5.0649528006
  H        14.7794836922       11.4274055765        5.3449252533
  H         9.9196146230        9.9231484212       10.6281610046
      57
 i =      963, time =      481.500, E =      -287.9422913128
  C        17.2267255767        9.8176907713        5.8297012764
  C        16.3381709274        9.7266488587        6.8866446708
  C        16.8245776050        9.5496568691        8.2048826360
  C        18.2191136030        9.5634562384        8.4428266143
  C        19.1184432250        9.6394149200        7.3632038298
  C        18.5989425525        9.7454664622        6.0825426436
  C        15.8447332906        9.3819143780        9.2998605296
  C        14.4368212564        9.4904506376        8.9801522662
  C        13.9746788853       10.1333717759        7.7129767834
  C        14.8263881364        9.5384144170        6.5571095270
  C        13.5783006349        8.9758961463        9.9215490324
  C        12.0733761707        8.9904692737        9.8358061932
  C        11.6221084633       10.0847296284        8.8058555341
  C        12.4655195728        9.9905376647        7.5174418269
  C        11.3964344322        7.6312253903        9.7136723501
  C        10.5686827029        7.4340755533        8.5156056413
  C         9.6277751833        8.5835909572        8.1779208849
  C        10.0700145775        9.9725721605        8.5898212159
  N         9.4048021524       10.5081655048        9.9374842131
  C         9.6773827950       11.9767024625       10.2275734563
  O        11.5031089383        9.6054837408       11.0676181614
  O        11.5418653056        6.7945015930       10.5893400089
  C        10.0895602606        6.1000288205        8.2452185707
  O         9.3835736513        5.3632943007        9.0700372434
  O         8.5881395919        8.3987630373        7.5247488938
  O        13.9746505397        8.4263537946       11.0650096107
  O        14.5180343078        8.1041910224        6.4622685887
  O        16.2679632574        9.2162407876       10.5014311653
  O        18.8651200345        9.3152686366        9.6172449494
  N        10.3472420698        5.5401330999        7.0710556258
  C         7.9408660017       10.2428325176        9.9573581281
  H        16.9617448300        9.8756080037        4.7791018682
  H        19.3173163503        9.8108787391        5.2137263418
  H         9.5970100217       10.6800009133        7.8154301665
  H        15.2401317935        7.6795119850        5.9312635366
  H        14.2483140303       11.2026869121        7.6949581299
  H        12.1244283869       10.8885019994        6.9606679517
  H        12.2042103908        9.1671109365        6.8948869813
  H        18.1412168400        9.2043426605       10.2219377884
  H        14.9307218861        8.6023961343       11.1266698843
  H         7.7184009528        9.2571541724        9.5174781698
  H         7.5269538629       10.4385068924       10.9380427605
  H         7.4728669708       11.1006692248        9.4118014295
  H        10.6948266130       12.0425647149       10.5790260032
  H         9.4423490804       12.5823594543        9.3166562622
  H         9.0228531068       12.2838276439       11.0592910567
  H         9.8367810103        4.6505574758        6.8810693845
  H        10.6936164514        6.1502454294        6.3166501618
  H        11.7456001485        8.9752246101       11.7626261225
  H        11.8283063668       11.0751869549        9.2792019006
  C        14.4766420391       10.2898800323        5.2696955372
  H        20.1994416611        9.6136587987        7.5699881282
  H         9.3605696845        5.7776046673        9.9647434812
  H        14.9066884270        9.7725075117        4.3626498316
  H        13.3672931620       10.1612676869        5.0638141097
  H        14.7817894798       11.4294753925        5.3448734766
  H         9.9342403592        9.9396853512       10.6321699537
      57
 i =      964, time =      482.000, E =      -287.9424708410
  C        17.2265840946        9.8179563258        5.8304100896
  C        16.3381620061        9.7254946351        6.8828379596
  C        16.8262587434        9.5472345271        8.2049042476
  C        18.2199397908        9.5623970559        8.4396276415
  C        19.1178573083        9.6410377222        7.3645255882
  C        18.5954842981        9.7468877018        6.0840907794
  C        15.8452068785        9.3835569014        9.2961474808
  C        14.4368495555        9.4923888308        8.9812639248
  C        13.9742837613       10.1343941496        7.7110653308
  C        14.8265384217        9.5385543446        6.5560044216
  C        13.5814326736        8.9759227635        9.9206321400
  C        12.0735189621        8.9913268754        9.8365661196
  C        11.6250552619       10.0855427056        8.8057459915
  C        12.4655711764        9.9910814178        7.5159068450
  C        11.3928490666        7.6341038541        9.7124529274
  C        10.5652011646        7.4374994425        8.5120472543
  C         9.6272005643        8.5836416061        8.1773062453
  C        10.0684198815        9.9709443203        8.5899967976
  N         9.4047861706       10.5056187901        9.9385451456
  C         9.6732564055       11.9752063444       10.2265390383
  O        11.5023499314        9.6062127210       11.0693474447
  O        11.5414136564        6.7937763911       10.5892533313
  C        10.0921783255        6.0986058479        8.2461347292
  O         9.3821312412        5.3617561501        9.0676166828
  O         8.5881981075        8.4013730177        7.5258449496
  O        13.9733877685        8.4260625164       11.0663544531
  O        14.5203197592        8.1074736813        6.4646349748
  O        16.2707424147        9.2133705103       10.4999890041
  O        18.8608317885        9.3149858430        9.6133918031
  N        10.3528241361        5.5384235778        7.0723999143
  C         7.9454351689       10.2431031254        9.9580644012
  H        16.9717069979        9.8758469880        4.7864178955
  H        19.3237615151        9.8092966223        5.2161561893
  H         9.5971233212       10.6825281868        7.8168830895
  H        15.2343407389        7.6798484476        5.9463895476
  H        14.2544556395       11.1889447142        7.6982169779
  H        12.1304973812       10.8879708988        6.9675590687
  H        12.2057563142        9.1555021574        6.9115528395
  H        18.1297456114        9.1984769923       10.2272084504
  H        14.9408486849        8.5995667174       11.1213980813
  H         7.7190546719        9.2478998498        9.5296470175
  H         7.5372803816       10.4373098581       10.9361005890
  H         7.4697812088       11.0984054132        9.4009179161
  H        10.6876491642       12.0408877626       10.5830018633
  H         9.4228427932       12.5767870952        9.3121698367
  H         9.0149671853       12.2830790624       11.0649279100
  H         9.8220055470        4.6418394307        6.8772500407
  H        10.6866688673        6.1610965495        6.3230958632
  H        11.7569787844        8.9871224978       11.7616587158
  H        11.8238628358       11.0777121055        9.2740205967
  C        14.4797342074       10.2875607222        5.2694430796
  H        20.2025897288        9.6106785036        7.5581950528
  H         9.3681773110        5.7734525990        9.9719826532
  H        14.9008227874        9.7652978357        4.3547673988
  H        13.3586058839       10.1622868194        5.0635672076
  H        14.7825364188       11.4261531209        5.3438891466
  H         9.9489058601        9.9563762855       10.6373817794
      57
 i =      965, time =      482.500, E =      -287.9430118714
  C        17.2265685459        9.8181935645        5.8311170508
  C        16.3379809581        9.7241906774        6.8789143686
  C        16.8277577377        9.5448780896        8.2050360070
  C        18.2210755124        9.5611687369        8.4363361806
  C        19.1172568993        9.6427367428        7.3657361208
  C        18.5923794141        9.7483962250        6.0854683019
  C        15.8459817403        9.3853318001        9.2924027844
  C        14.4368073270        9.4942946739        8.9825496589
  C        13.9739856563       10.1352100761        7.7091500571
  C        14.8267921078        9.5387562392        6.5548881503
  C        13.5844901194        8.9759252450        9.9197448957
  C        12.0734971935        8.9926851153        9.8372415088
  C        11.6280265982       10.0862208212        8.8055948272
  C        12.4654709153        9.9920394292        7.5143668980
  C        11.3891473757        7.6369851295        9.7108811624
  C        10.5615123740        7.4414336821        8.5084751477
  C         9.6268318862        8.5831723766        8.1767258805
  C        10.0668603798        9.9697386008        8.5901346316
  N         9.4047395892       10.5030143778        9.9394503587
  C         9.6689027996       11.9736380448       10.2254150361
  O        11.5017215636        9.6068581104       11.0711087365
  O        11.5409738581        6.7929187274       10.5893081905
  C        10.0950708011        6.0971977640        8.2470568649
  O         9.3805613081        5.3602097381        9.0652754021
  O         8.5882086227        8.4041207640        7.5269618146
  O        13.9719764314        8.4257323897       11.0677500476
  O        14.5226116287        8.1108625068        6.4670047311
  O        16.2735443178        9.2104015950       10.4984229195
  O        18.8564368119        9.3147335866        9.6094331175
  N        10.3582454345        5.5365380952        7.0737328972
  C         7.9499060333       10.2435841020        9.9585870647
  H        16.9803831716        9.8763813282        4.7934196549
  H        19.3279807484        9.8074121822        5.2210567894
  H         9.5997044968       10.6829585865        7.8201710676
  H        15.2279169390        7.6808120744        5.9621458254
  H        14.2606210165       11.1759307277        7.7021425492
  H        12.1368786741       10.8868976962        6.9735984579
  H        12.2069662307        9.1412285060        6.9274165559
  H        18.1162220039        9.1920710051       10.2359363697
  H        14.9542645597        8.5973135555       11.1166505692
  H         7.7193837996        9.2400019107        9.5425538238
  H         7.5478992744       10.4348047867       10.9362902804
  H         7.4673087726       11.0935423605        9.3892721066
  H        10.6817575752       12.0401473069       10.5867015546
  H         9.4042131611       12.5701520051        9.3094438673
  H         9.0073462841       12.2818942725       11.0696719975
  H         9.8093110271        4.6359182781        6.8729344971
  H        10.6795190943        6.1707364875        6.3302301254
  H        11.7688185087        8.9981955835       11.7627628537
  H        11.8196386750       11.0786694621        9.2682309301
  C        14.4826500983       10.2853291636        5.2689299190
  H        20.2043639284        9.6075752677        7.5462033638
  H         9.3763352288        5.7687898888        9.9780051899
  H        14.8950198632        9.7600747937        4.3490126619
  H        13.3528824265       10.1646477663        5.0643240713
  H        14.7818035194       11.4174460167        5.3419296581
  H         9.9637042134        9.9731822557       10.6438777368
      57
 i =      966, time =      483.000, E =      -287.9439907114
  C        17.2266888225        9.8184016973        5.8318440065
  C        16.3376246897        9.7227414010        6.8749425863
  C        16.8290457739        9.5426085603        8.2052319876
  C        18.2224938539        9.5597743714        8.4330033368
  C        19.1166606457        9.6445034153        7.3667841370
  C        18.5896868009        9.7499823460        6.0866786662
  C        15.8470617483        9.3872200021        9.2886629526
  C        14.4367160858        9.4961655973        8.9839748318
  C        13.9737807452       10.1357396471        7.7072561584
  C        14.8271552841        9.5390150069        6.5537671567
  C        13.5874263355        8.9758902620        9.9189249499
  C        12.0733166907        8.9945409737        9.8378226214
  C        11.6309818101       10.0867528399        8.8053996914
  C        12.4652379593        9.9933585430        7.5128587245
  C        11.3853593976        7.6398253678        9.7089978243
  C        10.5576553931        7.4458253957        8.5049560987
  C         9.6266782104        8.5822022368        8.1761708349
  C        10.0653688371        9.9689619033        8.5902481621
  N         9.4046884938       10.5003837082        9.9401960116
  C         9.6643008883       11.9720206315       10.2242210212
  O        11.5012239107        9.6074396719       11.0728710263
  O        11.5405366410        6.7919583513       10.5894688911
  C        10.0981855557        6.0958258653        8.2479592197
  O         9.3788861940        5.3586722361        9.0630630153
  O         8.5881522645        8.4069979874        7.5280829751
  O        13.9704959418        8.4253809666       11.0691856405
  O        14.5248299482        8.1143702478        6.4694102244
  O        16.2763551163        9.2073403047       10.4967283972
  O        18.8518891932        9.3144997499        9.6054699746
  N        10.3634475320        5.5344317847        7.0750444716
  C         7.9542334919       10.2442381396        9.9588984799
  H        16.9874670850        9.8772504293        4.7993613429
  H        19.3297764567        9.8052614529        5.2284345685
  H         9.6046520265       10.6813307300        7.8251860545
  H        15.2218974435        7.6818260611        5.9777390023
  H        14.2669070483       11.1646645779        7.7066573694
  H        12.1432857213       10.8855611345        6.9783518532
  H        12.2078810122        9.1246370696        6.9423482630
  H        18.1018839159        9.1853977017       10.2468250224
  H        14.9698391519        8.5954921122       11.1123893167
  H         7.7194905913        9.2337490468        9.5561713508
  H         7.5585918470       10.4311814443       10.9388015123
  H         7.4656583665       11.0858782800        9.3772041512
  H        10.6771944076       12.0404388864       10.5899921610
  H         9.3867232664       12.5625130295        9.3086288574
  H         9.0002702022       12.2801280644       11.0731606199
  H         9.7993316496        4.6336560845        6.8683363061
  H        10.6722576058        6.1791142777        6.3378111966
  H        11.7811852948        9.0081103753       11.7662894397
  H        11.8157414029       11.0782280378        9.2620086618
  C        14.4853222422       10.2831701762        5.2681300984
  H        20.2046955883        9.6043907206        7.5342068444
  H         9.3849882714        5.7634096790        9.9822642652
  H        14.8893163427        9.7569332579        4.3455829442
  H        13.3505910001       10.1683388653        5.0661563946
  H        14.7797248452       11.4036950630        5.3389996412
  H         9.9783593969        9.9897417646       10.6515395068
      57
 i =      967, time =      483.500, E =      -287.9454792831
  C        17.2269486312        9.8185793859        5.8326010584
  C        16.3370958334        9.7211624299        6.8710159540
  C        16.8300927649        9.5404596532        8.2054442714
  C        18.2241496252        9.5582276327        8.4297026209
  C        19.1160856264        9.6463174029        7.3676138305
  C        18.5874615948        9.7516248126        6.0877325363
  C        15.8484349527        9.3891896241        9.2849837071
  C        14.4366009449        9.4979879797        8.9854937969
  C        13.9736656692       10.1359137314        7.7054199236
  C        14.8276291693        9.5393238264        6.5526543765
  C        13.5901797320        8.9758046276        9.9182162825
  C        12.0729863804        8.9968687627        9.8382987840
  C        11.6338617627       10.0871227804        8.8051574805
  C        12.4648912323        9.9949505182        7.5114160135
  C        11.3815415842        7.6425645849        9.7068632098
  C        10.5536959498        7.4505826566        8.5015796851
  C         9.6267439256        8.5807687261        8.1756335681
  C        10.0639925354        9.9686060406        8.5903613419
  N         9.4046642642       10.4977710922        9.9407809471
  C         9.6594795435       11.9703808899       10.2229902028
  O        11.5008629132        9.6079617809       11.0746078022
  O        11.5400947196        6.7909333895       10.5896950199
  C        10.1014452639        6.0945188332        8.2488097039
  O         9.3771430395        5.3571665797        9.0610301231
  O         8.5880123293        8.4099745430        7.5291853059
  O        13.9690369823        8.4250280055       11.0706405035
  O        14.5268808200        8.1179887378        6.4718697418
  O        16.2791440964        9.2042122108       10.4949171553
  O        18.8471748407        9.3142736759        9.6016273690
  N        10.3683520170        5.5320968685        7.0763227428
  C         7.9583481791       10.2450208619        9.9589930022
  H        16.9926771720        9.8784771892        4.8035724452
  H        19.3291256878        9.8029105330        5.2380443918
  H         9.6117166021       10.6778508639        7.8316339942
  H        15.2173896632        7.6822617728        5.9922767115
  H        14.2733590188       11.1561002577        7.7116511859
  H        12.1493841313       10.8842704884        6.9813747286
  H        12.2086023583        9.1064317093        6.9562765062
  H        18.0880237727        9.1787917865       10.2584586937
  H        14.9862888708        8.5939837608       11.1085828195
  H         7.7194696353        9.2293421061        9.5703345172
  H         7.5691239214       10.4266569438       10.9436105123
  H         7.4649728677       11.0754207711        9.3650915052
  H        10.6738944370       12.0418226936       10.5926962560
  H         9.3706866630       12.5540646997        9.3097290369
  H         8.9939931664       12.2776851237       11.0751141638
  H         9.7925496279        4.6355520134        6.8636528594
  H        10.6650436935        6.1861926048        6.3455088950
  H        11.7939878090        9.0166964345       11.7722782292
  H        11.8123055510       11.0766616240        9.2556086393
  C        14.4876775879       10.2810682089        5.2670398308
  H        20.2036267078        9.6011848272        7.5224819219
  H         9.3940025098        5.7572288416        9.9843890950
  H        14.8838333699        9.7558691303        4.3445289449
  H        13.3519514815       10.1732691738        5.0690657517
  H        14.7765416199       11.3856742698        5.3351607353
  H         9.9924667415       10.0056367188       10.6601049368
      57
 i =      968, time =      484.000, E =      -287.9474211439
  C        17.2273513121        9.8187303271        5.8334021911
  C        16.3363883132        9.7194355596        6.8671369030
  C        16.8308994761        9.5384147570        8.2056304227
  C        18.2260273506        9.5565089357        8.4264318011
  C        19.1155302931        9.6481989195        7.3681921920
  C        18.5856872461        9.7533384094        6.0886774936
  C        15.8501126044        9.3912526627        9.2813342873
  C        14.4364860199        9.4997896584        8.9870947988
  C        13.9736364545       10.1356906784        7.7036349563
  C        14.8282233975        9.5396833632        6.5515369065
  C        13.5927549585        8.9756540361        9.9176459905
  C        12.0725093014        8.9996856753        9.8386730421
  C        11.6366735340       10.0873226105        8.8048579913
  C        12.4644396217        9.9967453638        7.5100289951
  C        11.3776659659        7.6452078709        9.7044945839
  C        10.5496116878        7.4557116608        8.4983580662
  C         9.6270290229        8.5788879329        8.1750927044
  C        10.0627521946        9.9686358407        8.5905114281
  N         9.4047011514       10.4951582047        9.9412232932
  C         9.6543796704       11.9687015437       10.2217326350
  O        11.5006406420        9.6084281691       11.0763488230
  O        11.5396305026        6.7898598921       10.5899493706
  C        10.1048426981        6.0932742328        8.2495959032
  O         9.3753326465        5.3556775917        9.0591670901
  O         8.5877712987        8.4130842191        7.5302713473
  O        13.9676503648        8.4246836660       11.0721259012
  O        14.5287279194        8.1217862507        6.4744505200
  O        16.2819437553        9.2009728973       10.4929648531
  O        18.8421857825        9.3140409164        9.5979334791
  N        10.3730045988        5.5294960818        7.0775900320
  C         7.9622774388       10.2459047062        9.9588920186
  H        16.9959357385        9.8800971342        4.8056744486
  H        19.3261760529        9.8003857393        5.2496638310
  H         9.6207026167       10.6727984268        7.8392189739
  H        15.2152590541        7.6815640119        6.0053186308
  H        14.2801234673       11.1507472385        7.7171240345
  H        12.1549912512       10.8832867421        6.9823407437
  H        12.2092939756        9.0870918102        6.9695484462
  H        18.0754325077        9.1724237022       10.2697958557
  H        15.0027894964        8.5926682069       11.1051063075
  H         7.7194025377        9.2267479288        9.5851487255
  H         7.5795567999       10.4213415507       10.9505989635
  H         7.4652991354       11.0620972957        9.3529827254
  H        10.6715991737       12.0443571619       10.5946794392
  H         9.3559859713       12.5448914122        9.3126249749
  H         8.9885470368       12.2744577792       11.0754147128
  H         9.7890757468        4.6417886462        6.8589257804
  H        10.6578888910        6.1921459753        6.3531480192
  H        11.8073253606        9.0242075700       11.7805985412
  H        11.8093858618       11.0742874834        9.2491676315
  C        14.4897074397       10.2789449043        5.2656476087
  H        20.2012828485        9.5979416668        7.5110410330
  H         9.4034297401        5.7501175655        9.9842776506
  H        14.8786138549        9.7567385384        4.3457099752
  H        13.3569569736       10.1794102051        5.0730647244
  H        14.7725167438       11.3640990551        5.3304243918
  H        10.0059201714       10.0208548015       10.6694285015
      57
 i =      969, time =      484.500, E =      -287.9494231211
  C        17.2278854460        9.8188548886        5.8342231758
  C        16.3355147472        9.7175879381        6.8634096918
  C        16.8314477216        9.5365124368        8.2057439746
  C        18.2280589599        9.5546433667        8.4232740015
  C        19.1150030716        9.6501185021        7.3684715319
  C        18.5843819942        9.7550925297        6.0895450603
  C        15.8520599861        9.3933667894        9.2777809139
  C        14.4363988563        9.5015495186        8.9887252773
  C        13.9736959378       10.1350578004        7.7019427229
  C        14.8289319435        9.5400866583        6.5504311105
  C        13.5950881452        8.9754285471        9.9172566385
  C        12.0718999325        9.0029337119        9.8389393547
  C        11.6393491048       10.0873368193        8.8044970011
  C        12.4639000356        9.9986215441        7.5087176934
  C        11.3738089719        7.6476914700        9.7019717864
  C        10.5454886943        7.4610796016        8.4953908460
  C         9.6275240304        8.5766279334        8.1745400754
  C        10.0617085553        9.9690050394        8.5907423790
  N         9.4048351892       10.4925941120        9.9415309144
  C         9.6490933795       11.9670027748       10.2204947538
  O        11.5005721379        9.6088188574       11.0780921023
  O        11.5391384775        6.7887819780       10.5901877932
  C        10.1082804613        6.0921224318        8.2502840317
  O         9.3735049411        5.3542265224        9.0575030532
  O         8.5874187427        8.4162772915        7.5313149226
  O        13.9664142538        8.4243651923       11.0736131244
  O        14.5303036262        8.1257193457        6.4771384501
  O        16.2847109272        9.1976645880       10.4909009687
  O        18.8369599039        9.3137948544        9.5945050841
  N        10.3773349781        5.5266800491        7.0788385585
  C         7.9659441723       10.2468403120        9.9586394091
  H        16.9971361335        9.8820914096        4.8054468212
  H        19.3212926515        9.7977882931        5.2626123947
  H         9.6311148022       10.6667022055        7.8473240950
  H        15.2161562129        7.6793575767        6.0162846885
  H        14.2870978600       11.1489848106        7.7229332982
  H        12.1597978706       10.8828411593        6.9809370373
  H        12.2101213272        9.0677015651        6.9821893387
  H        18.0650154065        9.1666044359       10.2796785305
  H        15.0182346297        8.5915008944       11.1019356674
  H         7.7193561015        9.2259037915        9.6002904055
  H         7.5897216986       10.4154671955       10.9593168601
  H         7.4666132481       11.0462864690        9.3411859533
  H        10.6700414318       12.0480230832       10.5957316792
  H         9.3428527279       12.5353825283        9.3170135690
  H         8.9840418554       12.2704540376       11.0740263102
  H         9.7889583188        4.6521234545        6.8542689994
  H        10.6510058544        6.1970011712        6.3603501969
  H        11.8208528163        9.0308633289       11.7906727930
  H        11.8071188170       11.0715227974        9.2430072663
  C        14.4913532082       10.2767620776        5.2639900053
  H        20.1979251807        9.5947274044        7.5002059602
  H         9.4130652336        5.7422097346        9.9820110667
  H        14.8738882034        9.7593000637        4.3488331826
  H        13.3652833933       10.1865488475        5.0780280158
  H        14.7680991994       11.3405426104        5.3249469824
  H        10.0182359036       10.0349995364       10.6790753058
      57
 i =      970, time =      485.000, E =      -287.9508398195
  C        17.2285472413        9.8189585484        5.8350442538
  C        16.3344671559        9.7155964132        6.8598260932
  C        16.8317442902        9.5347338227        8.2057444822
  C        18.2302283808        9.5526054913        8.4202160917
  C        19.1144925531        9.6521010311        7.3684218288
  C        18.5835019647        9.7569062164        6.0904015037
  C        15.8542904391        9.3955492560        9.2742869286
  C        14.4363633689        9.5032967090        8.9903808935
  C        13.9738537277       10.1340211931        7.7003346477
  C        14.8297664008        9.5405394030        6.5493209214
  C        13.5971885132        8.9751146685        9.9170739859
  C        12.0711576581        9.0066367189        9.8391031555
  C        11.6419006321       10.0871550875        8.8040604058
  C        12.4632727732       10.0005143468        7.5074573715
  C        11.3699373515        7.6500287161        9.6993055154
  C        10.5412959649        7.4666987126        8.4926871160
  C         9.6282256997        8.5740038573        8.1739508554
  C        10.0608939195        9.9696598810        8.5911126056
  N         9.4051050194       10.4900520419        9.9417239056
  C         9.6435795573       11.9652497745       10.2192884540
  O        11.5006722639        9.6091195341       11.0798958240
  O        11.5385995921        6.7877121048       10.5903735970
  C        10.1117591496        6.0910579502        8.2508624501
  O         9.3716583286        5.3527892512        9.0560038309
  O         8.5869378694        8.4195926358        7.5323210401
  O        13.9653574241        8.4240779426       11.0751159131
  O        14.5316179781        8.1298374282        6.4799756438
  O        16.2874806476        9.1942379143       10.4886999710
  O        18.8314049978        9.3135236030        9.5913444878
  N        10.3814147466        5.5236437893        7.0800995695
  C         7.9693846442       10.2478050360        9.9582930841
  H        16.9963206974        9.8844752521        4.8029595904
  H        19.3148886202        9.7951524682        5.2764014970
  H         9.6426671891       10.6600494058        7.8554409606
  H        15.2202789306        7.6754979430        6.0252450463
  H        14.2942873816       11.1507389250        7.7290913699
  H        12.1636901223       10.8830446808        6.9769351137
  H        12.2112692912        9.0488132622        6.9945884000
  H        18.0571066323        9.1614280754       10.2874702273
  H        15.0321605580        8.5904355348       11.0989593142
  H         7.7193781122        9.2265818383        9.6158345601
  H         7.5997827417       10.4090988063       10.9694029286
  H         7.4688412785       11.0280705522        9.3295956048
  H        10.6688498394       12.0528679525       10.5956846701
  H         9.3310601833       12.5257176498        9.3225805709
  H         8.9803671879       12.2656168006       11.0710076667
  H         9.7919908113        4.6662467847        6.8496023110
  H        10.6444083087        6.2009477554        6.3669724915
  H        11.8345376866        9.0371972902       11.8020100830
  H        11.8055591700       11.0687261581        9.2372664670
  C        14.4926179788       10.2744040181        5.2620738332
  H        20.1938067105        9.5915107797        7.4899744834
  H         9.4229763546        5.7335013541        9.9778372593
  H        14.8697843902        9.7632689573        4.3535263681
  H        13.3765701404       10.1946324426        5.0839170259
  H        14.7637018422       11.3162321314        5.3187646938
  H        10.0293059869       10.0481160254       10.6888572699
      57
 i =      971, time =      485.500, E =      -287.9508497087
  C        17.2293213797        9.8190461224        5.8358173672
  C        16.3332499381        9.7134620266        6.8564245900
  C        16.8317920939        9.5330854491        8.2055905773
  C        18.2324902873        9.5503941129        8.4172824565
  C        19.1139913938        9.6541462590        7.3680130950
  C        18.5830070782        9.7587760675        6.0913082593
  C        15.8567906367        9.3977893757        9.2708649132
  C        14.4364036010        9.5050359731        8.9920382536
  C        13.9741257925       10.1326217441        7.6988255554
  C        14.8307291762        9.5410443982        6.5482044503
  C        13.5990351288        8.9747035605        9.9171265509
  C        12.0702894423        9.0107746165        9.8391678616
  C        11.6443056523       10.0867698543        8.8035389060
  C        12.4625625864       10.0023462441        7.5062361140
  C        11.3660697202        7.6522027460        9.6965388693
  C        10.5370572113        7.4725068418        8.4902951870
  C         9.6291206821        8.5710640319        8.1733064431
  C        10.0603593910        9.9705333506        8.5916855857
  N         9.4055473200       10.4875384893        9.9418172665
  C         9.6378779532       11.9634239316       10.2181415041
  O        11.5009602900        9.6093079641       11.0818006299
  O        11.5380011601        6.7866758827       10.5904672851
  C        10.1152350964        6.0900896447        8.2513111741
  O         9.3698153054        5.3513582939        9.0546465930
  O         8.5863177999        8.4230257387        7.5332811454
  O        13.9645159264        8.4238295746       11.0766287369
  O        14.5326886185        8.1341182143        6.4829495466
  O        16.2902491359        9.1906895120       10.4863643695
  O        18.8255095493        9.3132194326        9.5884905622
  N        10.3852714064        5.5204413849        7.0813906019
  C         7.9725907897       10.2487640799        9.9579288207
  H        16.9935800664        9.8872228161        4.7985169785
  H        19.3075773128        9.7925502350        5.2902329624
  H         9.6548943499       10.6534971288        7.8628625051
  H        15.2273647185        7.6701674254        6.0324239589
  H        14.3015161582       11.1556522444        7.7355243735
  H        12.1665396353       10.8838903457        6.9702129584
  H        12.2128956604        9.0312015216        7.0069252856
  H        18.0519866334        9.1570275251       10.2925954657
  H        15.0440576842        8.5894665537       11.0961201463
  H         7.7195005954        9.2284703471        9.6316374830
  H         7.6097898096       10.4023758503       10.9802976626
  H         7.4718283904       11.0078346555        9.3181894533
  H        10.6676587919       12.0588804033       10.5943566549
  H         9.3205118410       12.5162473103        9.3288638467
  H         8.9774028558       12.2599723350       11.0665303186
  H         9.7977729419        4.6834290431        6.8448367791
  H        10.6382021809        6.2040973297        6.3728093482
  H        11.8481268254        9.0436897269       11.8139060479
  H        11.8047860309       11.0662760086        9.2321527476
  C        14.4934906263       10.2717701355        5.2599391430
  H        20.1892743963        9.5882985205        7.4804844910
  H         9.4331107592        5.7241550906        9.9722051985
  H        14.8665337998        9.7682518541        4.3592569849
  H        13.3901370050       10.2034963293        5.0905945074
  H        14.7598692316       11.2929517015        5.3120014228
  H        10.0388680725       10.0600648076       10.6984536619
      57
 i =      972, time =      486.000, E =      -287.9490163570
  C        17.2301726007        9.8191218637        5.8364677568
  C        16.3318939630        9.7112274016        6.8533005908
  C        16.8316003229        9.5316025020        8.2052467061
  C        18.2347542282        9.5480513696        8.4145447262
  C        19.1135002387        9.6562152215        7.3672335188
  C        18.5828492582        9.7606643013        6.0923122442
  C        15.8594962722        9.4000339774        9.2675929139
  C        14.4365399482        9.5067387164        8.9936461428
  C        13.9745268805       10.1309530795        7.6974579225
  C        14.8318029640        9.5415967048        6.5471002875
  C        13.6005777822        8.9741977025        9.9174347768
  C        12.0693200386        9.0152431465        9.8391388690
  C        11.6465006094       10.0861895861        8.8029354444
  C        12.4617865813       10.0040238638        7.5050601438
  C        11.3622969842        7.6541618160        9.6937664694
  C        10.5328757781        7.4783282281        8.4883019013
  C         9.6301719390        8.5679194033        8.1726000582
  C        10.0601641820        9.9715346864        8.5925150663
  N         9.4061863274       10.4851059648        9.9418234842
  C         9.6321445059       11.9615365908       10.2170989673
  O        11.5014484162        9.6093613239       11.0838106923
  O        11.5373424426        6.7857161614       10.5904297418
  C        10.1186017312        6.0892416128        8.2516053569
  O         9.3680317296        5.3499507639        9.0534222999
  O         8.5855628507        8.4265053057        7.5341699231
  O        13.9639305660        8.4236301028       11.0781186767
  O        14.5335410193        8.1384398631        6.4859747374
  O        16.2929585769        9.1870866322       10.4839423638
  O        18.8193876808        9.3128812561        9.5860225690
  N        10.3888801408        5.5172117616        7.0827074247
  C         7.9755043258       10.2496645692        9.9576392190
  H        16.9891402068        9.8902387217        4.7927205550
  H        19.3002275313        9.7901009646        5.3029494870
  H         9.6670812174       10.6478654077        7.8687116556
  H        15.2365926947        7.6639334278        6.0381801206
  H        14.3084008612       11.1629835826        7.7420221658
  H        12.1682356286       10.8852078687        6.9609147277
  H        12.2150935831        9.0158624850        7.0190918002
  H        18.0498224360        9.1535663974       10.2946064598
  H        15.0533638542        8.5886207922       11.0934252809
  H         7.7197372830        9.2311222129        9.6472485754
  H         7.6196108082       10.3955722075       10.9911913367
  H         7.4752947830       10.9864496983        9.3070818281
  H        10.6661390577       12.0659107660       10.5916228133
  H         9.3112507209       12.5075222714        9.3352086768
  H         8.9750066897       12.2536927022       11.0609610245
  H         9.8055406811        4.7022832196        6.8398910422
  H        10.6326003637        6.2064905269        6.3776044527
  H        11.8611094874        9.0506690151       11.8254295563
  H        11.8048702469       11.0645405449        9.2279306095
  C        14.4939610694       10.2688088147        5.2576791462
  H        20.1847919194        9.5851529455        7.4720303562
  H         9.4432395462        5.7145651542        9.9658365086
  H        14.8644462671        9.7736852293        4.3652704398
  H        13.4048070435       10.2127882724        5.0977563971
  H        14.7572483239       11.2730153494        5.3049206900
  H        10.0465275071       10.0705008077       10.7073811870
      57
 i =      973, time =      486.500, E =      -287.9455685534
  C        17.2310855860        9.8191930093        5.8369366300
  C        16.3303958977        9.7088723036        6.8504460630
  C        16.8311822312        9.5302720808        8.2046735166
  C        18.2369954291        9.5455541841        8.4119829144
  C        19.1130062106        9.6583288615        7.3660652290
  C        18.5829604590        9.7625895286        6.0934836803
  C        15.8624165659        9.4022955014        9.2644523183
  C        14.4367916316        9.5084258546        8.9952053499
  C        13.9750827593       10.1290803060        7.6962312261
  C        14.8329988607        9.5422084306        6.5459943598
  C        13.6018214042        8.9735900615        9.9180164446
  C        12.0682485517        9.0200594717        9.8390250926
  C        11.6484939548       10.0854194767        8.8022400967
  C        12.4609395352       10.0055272434        7.5038967982
  C        11.3585970231        7.6559207117        9.6909996204
  C        10.5287311078        7.4841551826        8.4867221717
  C         9.6313647306        8.5645968881        8.1718055841
  C        10.0603507468        9.9726018116        8.5936690453
  N         9.4070564882       10.4827335629        9.9417542800
  C         9.6263714124       11.9595426789       10.2161661791
  O        11.5021565679        9.6092663002       11.0859820166
  O        11.5366052216        6.7848436163       10.5902258010
  C        10.1218568868        6.0885082136        8.2517356392
  O         9.3663077978        5.3485413451        9.0522759058
  O         8.5846608096        8.4300594009        7.5349905071
  O        13.9636119632        8.4234809419       11.0795981966
  O        14.5342458258        8.1427944127        6.4890444424
  O        16.2956289871        9.1833958453       10.4814134472
  O        18.8129873120        9.3124990994        9.5839287184
  N        10.3923449641        5.5140213666        7.0840861912
  C         7.9781666450       10.2504812947        9.9575099971
  H        16.9831835426        9.8934992736        4.7861520952
  H        19.2935351327        9.7878428467        5.3137704003
  H         9.6789052055       10.6437491101        7.8723648877
  H        15.2471230149        7.6573737725        6.0432101817
  H        14.3147265661       11.1719928594        7.7485511343
  H        12.1688024985       10.8867219132        6.9490839733
  H        12.2179706451        9.0031537561        7.0312737314
  H        18.0504903676        9.1510407442       10.2933790526
  H        15.0599707229        8.5879032658       11.0908151248
  H         7.7200945305        9.2340896118        9.6626788137
  H         7.6293934787       10.3887728931       11.0016089996
  H         7.4790045660       10.9642395392        9.2959894539
  H        10.6639683223       12.0739804693       10.5873417612
  H         9.3029883058       12.4998164106        9.3411213054
  H         8.9728935277       12.2468086484       11.0546108815
  H         9.8144914343        4.7216584884        6.8344547733
  H        10.6276307558        6.2082272219        6.3813240272
  H        11.8733984602        9.0585756624       11.8360708486
  H        11.8058459894       11.0637322933        9.2246723756
  C        14.4940600621       10.2654043796        5.2553316569
  H        20.1806841848        9.5820400176        7.4646165710
  H         9.4534502882        5.7048790401        9.9593824599
  H        14.8637517175        9.7791175320        4.3709220486
  H        13.4196218446       10.2224163108        5.1052707067
  H        14.7563498135       11.2579182769        5.2975766836
  H        10.0522000203       10.0794255170       10.7154656915
      57
 i =      974, time =      487.000, E =      -287.9414085687
  C        17.2320306524        9.8192657903        5.8371564532
  C        16.3287744260        9.7064085684        6.8478914271
  C        16.8305575620        9.5291015160        8.2038384355
  C        18.2391569884        9.5429132027        8.4096086716
  C        19.1125069960        9.6604782670        7.3645106143
  C        18.5832746195        9.7645453934        6.0948664700
  C        15.8655217423        9.4045543705        9.2614740899
  C        14.4371725200        9.5100926999        8.9966978886
  C        13.9758130236       10.1270982059        7.6951644327
  C        14.8343120700        9.5428853077        6.5448886736
  C        13.6027520327        8.9728843195        9.9188784383
  C        12.0670884713        9.0251757560        9.8388380240
  C        11.6502659961       10.0844839830        8.8014553488
  C        12.4600269419       10.0068328805        7.5027275675
  C        11.3550008041        7.6574706465        9.6882863386
  C        10.5246619873        7.4898959560        8.4855942409
  C         9.6326644497        8.5611709613        8.1709071505
  C        10.0609571045        9.9736685448        8.5951914925
  N         9.4081784173       10.4804347640        9.9416175812
  C         9.6206315361       11.9574240797       10.2153534110
  O        11.5030942752        9.6090152607       11.0883345701
  O        11.5357811305        6.7840800811       10.5898231739
  C        10.1249540526        6.0878938144        8.2516922851
  O         9.3646665710        5.3471254581        9.0511667401
  O         8.5836129476        8.4336650507        7.5357343388
  O        13.9635734120        8.4233849408       11.0810599999
  O        14.5348663259        8.1471084389        6.4921072772
  O        16.2982388277        9.1796368733       10.4787899228
  O        18.8063588139        9.3120682016        9.5822215680
  N        10.3957335945        5.5109988125        7.0855458910
  C         7.9805844807       10.2511762531        9.9576286576
  H        16.9759861023        9.8969319075        4.7795203009
  H        19.2882561197        9.7858392999        5.3218067362
  H         9.6899554554       10.6416955143        7.8732553288
  H        15.2579097332        7.6512156301        6.0481542725
  H        14.3201702188       11.1817746917        7.7549763218
  H        12.1682914818       10.8880294722        6.9349978512
  H        12.2215649626        8.9934970412        7.0434191987
  H        18.0537415278        9.1494488983       10.2889575857
  H        15.0637346429        8.5873301338       11.0882852149
  H         7.7205690555        9.2368553918        9.6777256197
  H         7.6391223144       10.3821704880       11.0109777839
  H         7.4826452902       10.9418488863        9.2847381387
  H        10.6609094164       12.0830023788       10.5814497125
  H         9.2955531641       12.4934932150        9.3460417534
  H         8.9707646702       12.2394628216       11.0479353741
  H         9.8235320728        4.7399256916        6.8282067183
  H        10.6233940978        6.2093423270        6.3839257523
  H        11.8847768787        9.0676429268       11.8452777875
  H        11.8077240203       11.0639760303        9.2224524449
  C        14.4938335590       10.2615190717        5.2529700605
  H        20.1773017017        9.5789702635        7.4583466436
  H         9.4637072637        5.6953834904        9.9536187543
  H        14.8646951999        9.7840183609        4.3754762833
  H        13.4332844655       10.2321668005        5.1128865163
  H        14.7576100702       11.2489853597        5.2900990877
  H        10.0557408381       10.0866994207       10.7224501839
      57
 i =      975, time =      487.500, E =      -287.9378669796
  C        17.2329717745        9.8193456890        5.8370672289
  C        16.3270604971        9.7038616989        6.8456709599
  C        16.8297541213        9.5281016820        8.2027176607
  C        18.2411730652        9.5401540057        8.4074368785
  C        19.1120088308        9.6626426664        7.3625930974
  C        18.5837308993        9.7665175476        6.0964742689
  C        15.8687644669        9.4067796836        9.2587053204
  C        14.4376897364        9.5117248642        8.9981032258
  C        13.9767291084       10.1251111919        7.6942799796
  C        14.8357293173        9.5436300293        6.5437915615
  C        13.6033569628        8.9720921597        9.9200140784
  C        12.0658606768        9.0305146326        9.8385929132
  C        11.6517933089       10.0834253488        8.8005927145
  C        12.4590601087       10.0079303924        7.5015387231
  C        11.3515555011        7.6588010157        9.6856845247
  C        10.5207268362        7.4954301756        8.4849523878
  C         9.6340246829        8.5577360549        8.1698951857
  C        10.0620035646        9.9746811422        8.5970953679
  N         9.4095595390       10.4782338405        9.9414185756
  C         9.6150208498       11.9551777477       10.2146614475
  O        11.5042597964        9.6086102587       11.0908657762
  O        11.5348673357        6.7834476977       10.5891960067
  C        10.1278366531        6.0874028560        8.2514721434
  O         9.3631359460        5.3457084631        9.0500615371
  O         8.5824299271        8.4372790588        7.5363908523
  O        13.9638214014        8.4233437971       11.0824909380
  O        14.5354593014        8.1512899608        6.4951008602
  O        16.3007546414        9.1758467412       10.4760935333
  O        18.7995917138        9.3115873155        9.5809066417
  N        10.3991048972        5.5082910359        7.0870968956
  C         7.9827592929       10.2517095264        9.9580715513
  H        16.9678845587        9.9004441458        4.7735434018
  H        19.2850138144        9.7841494595        5.3263357045
  H         9.6999015878       10.6420320760        7.8710666238
  H        15.2679170482        7.6461735215        6.0535648282
  H        14.3244078033       11.1913924736        7.7611279939
  H        12.1668042892       10.8886534721        6.9191059627
  H        12.2258526105        8.9871733173        7.0553555364
  H        18.0591242928        9.1487385813       10.2816447955
  H        15.0645944335        8.5869126695       11.0858614004
  H         7.7211549309        9.2388957410        9.6921335941
  H         7.6487024348       10.3759994926       11.0187767871
  H         7.4858863169       10.9200147111        9.2731910173
  H        10.6568254482       12.0928297656       10.5739705080
  H         9.2888087306       12.4888681344        9.3494725438
  H         8.9683045315       12.2318533635       11.0414645281
  H         9.8314465751        4.7553161643        6.8208178540
  H        10.6200008233        6.2098456045        6.3854159626
  H        11.8950515177        9.0779295258       11.8526147787
  H        11.8104742166       11.0652628585        9.2212851416
  C        14.4933539324       10.2571916246        5.2506762946
  H        20.1749357982        9.5759719292        7.4533225533
  H         9.4739395245        5.6863822333        9.9492891972
  H        14.8674576148        9.7878813685        4.3782516249
  H        13.4444093262       10.2418005306        5.1203115675
  H        14.7612525221       11.2468223242        5.2826211833
  H        10.0570568654       10.0921712156       10.7281039649
      57
 i =      976, time =      488.000, E =      -287.9360845202
  C        17.2338749626        9.8194374245        5.8366248484
  C        16.3252856597        9.7012530409        6.8438025258
  C        16.8288027154        9.5272777466        8.2012919698
  C        18.2429868892        9.5372981293        8.4054678755
  C        19.1115247192        9.6648048392        7.3603472183
  C        18.5842847768        9.7684978812        6.0982907979
  C        15.8721029084        9.4089461504        9.2561857687
  C        14.4383456734        9.5133104896        8.9994097971
  C        13.9778369838       10.1232119788        7.6935945055
  C        14.8372379834        9.5444462888        6.5427099976
  C        13.6036328429        8.9712284679        9.9214081001
  C        12.0645850844        9.0360070362        9.8383073302
  C        11.6530626873       10.0822958362        8.7996670111
  C        12.4580505735       10.0088296414        7.5003149929
  C        11.3482971833        7.6599112967        9.6832410099
  C        10.5169727871        7.5006545354        8.4848154628
  C         9.6353974975        8.5543794065        8.1687609999
  C        10.0634930146        9.9756123188        8.5993663861
  N         9.4112007180       10.4761485138        9.9411586436
  C         9.6096102869       11.9528042972       10.2140738563
  O        11.5056453935        9.6080617496       11.0935657917
  O        11.5338611125        6.7829623996       10.5883236629
  C        10.1304618852        6.0870348354        8.2510796054
  O         9.3617363379        5.3442972044        9.0489331331
  O         8.5811247557        8.4408651576        7.5369539115
  O        13.9643547860        8.4233571822       11.0838830124
  O        14.5360726695        8.1552664239        6.4979789839
  O        16.3031536041        9.1720511418       10.4733359066
  O        18.7927727606        9.3110569352        9.5799667653
  N        10.4025191558        5.5060194102        7.0887456257
  C         7.9847024228       10.2520462312        9.9588960907
  H        16.9592065703        9.9039541486        4.7688321973
  H        19.2841477972        9.7828114479        5.3269845977
  H         9.7086076234       10.6447808492        7.8658200480
  H        15.2763117395        7.6428172573        6.0598761675
  H        14.3271844083       11.2000281683        7.7668579986
  H        12.1644767616       10.8881082916        6.9019024719
  H        12.2307729288        8.9842321933        7.0668852528
  H        18.0659872271        9.1487880721       10.2719937298
  H        15.0625996289        8.5866494249       11.0835815544
  H         7.7218546000        9.2397536756        9.7057206290
  H         7.6580283566       10.3704806395       11.0246439962
  H         7.4884449593       10.8993462448        9.2612096801
  H        10.6516727021       12.1033238567       10.5649810895
  H         9.2826193256       12.4861206449        9.3510805645
  H         8.9651988816       12.2241678321       11.0357086444
  H         9.8371696322        4.7663454990        6.8119929009
  H        10.6175369579        6.2097378676        6.3858639507
  H        11.9041535562        9.0893772312       11.8578619564
  H        11.8140371834       11.0674531260        9.2211073591
  C        14.4927121906       10.2525151830        5.2485135054
  H        20.1737596519        9.5730713459        7.4495927677
  H         9.4841066842        5.6780877661        9.9469497516
  H        14.8721182980        9.7903210849        4.3787524174
  H        13.4517978257       10.2511385828        5.1272906762
  H        14.7672409884       11.2511023179        5.2752238016
  H        10.0561422046       10.0957417023       10.7322878011
      57
 i =      977, time =      488.500, E =      -287.9364958359
  C        17.2347075282        9.8195443830        5.8358038939
  C        16.3234851795        9.6986053540        6.8422938848
  C        16.8277369890        9.5266321078        8.1995492558
  C        18.2445474489        9.5343688605        8.4036945302
  C        19.1110764492        9.6669459799        7.3578210368
  C        18.5849133234        9.7704796850        6.1002623562
  C        15.8754943738        9.4110291612        9.2539535007
  C        14.4391371997        9.5148363440        9.0006114885
  C        13.9791345266       10.1214815018        7.6931207812
  C        14.8388230442        9.5453363846        6.5416524839
  C        13.6035829281        8.9703123898        9.9230356135
  C        12.0632829351        9.0415816853        9.8380011424
  C        11.6540666511       10.0811567402        8.7986971928
  C        12.4570127891       10.0095537061        7.4990445181
  C        11.3452588515        7.6608066613        9.6809971482
  C        10.5134446200        7.5054722288        8.4851894108
  C         9.6367323413        8.5511865118        8.1674998015
  C        10.0654102228        9.9764598274        8.6019590277
  N         9.4130936640       10.4741953368        9.9408356958
  C         9.6044543445       11.9503156697       10.2135600645
  O        11.5072351827        9.6073881797       11.0964116944
  O        11.5327618788        6.7826356914       10.5871920102
  C        10.1327943143        6.0867861555        8.2505276139
  O         9.3604848501        5.3429046955        9.0477687263
  O         8.5797144013        8.4443876735        7.5374204465
  O        13.9651656481        8.4234232156       11.0852297605
  O        14.5367400998        8.1589782783        6.5007066178
  O        16.3054180446        9.1682731662       10.4705252897
  O        18.7860003487        9.3104814326        9.5793661312
  N        10.4060128418        5.5042644674        7.0904838275
  C         7.9864253027       10.2521558215        9.9601342923
  H        16.9502683050        9.9073876983        4.7658581597
  H        19.2856679314        9.7818493768        5.3237734750
  H         9.7161004234       10.6496615556        7.8578784496
  H        15.2824993802        7.6415392846        6.0673628772
  H        14.3283169848       11.2070124059        7.7720323206
  H        12.1614626594       10.8859483282        6.8839194717
  H        12.2362245693        8.9845191795        7.0777656810
  H        18.0734687046        9.1494103170       10.2608157244
  H        15.0578875571        8.5865256812       11.0815018927
  H         7.7226851700        9.2390801665        9.7183510387
  H         7.6669624946       10.3658292030       11.0283727331
  H         7.4901148647       10.8803226736        9.2487273826
  H        10.6455098933       12.1143384348       10.5546219306
  H         9.2768866437       12.4852869606        9.3507274435
  H         8.9611784743       12.2165842927       11.0311212672
  H         9.8399994232        4.7720690137        6.8015940152
  H        10.6160748542        6.2090177199        6.3853783695
  H        11.9121158791        9.1017977446       11.8610006771
  H        11.8183244327       11.0702991539        9.2217953668
  C        14.4920039723       10.2476335390        5.2465222843
  H        20.1738196555        9.5703026757        7.4471686436
  H         9.4941611685        5.6706163851        9.9468909271
  H        14.8786227643        9.7911069492        4.3767346419
  H        13.4545923448       10.2600447804        5.1336087418
  H        14.7752909119       11.2606941340        5.2679624333
  H        10.0530659836       10.0973470366       10.7349404711
      57
 i =      978, time =      489.000, E =      -287.9386210674
  C        17.2354413659        9.8196685350        5.8345976683
  C        16.3216934444        9.6959369249        6.8411398857
  C        16.8265896135        9.5261631456        8.1974815322
  C        18.2458141600        9.5313846418        8.4020996886
  C        19.1106930550        9.6690503111        7.3550690730
  C        18.5856170276        9.7724614408        6.1023037461
  C        15.8789034624        9.4130096337        9.2520385634
  C        14.4400576873        9.5162911167        9.0017101674
  C        13.9806142525       10.1199824322        7.6928662668
  C        14.8404705316        9.5463029688        6.5406266648
  C        13.6032164598        8.9693649854        9.9248662051
  C        12.0619737233        9.0471781376        9.8376952071
  C        11.6548050128       10.0800720243        8.7977029128
  C        12.4559621768       10.0101369014        7.4977181370
  C        11.3424632952        7.6614992933        9.6789829622
  C        10.5101758545        7.5098048346        8.4860681077
  C         9.6379814616        8.5482312872        8.1661088059
  C        10.0677289045        9.9772444806        8.6048064834
  N         9.4152251240       10.4723854792        9.9404434965
  C         9.5995766903       11.9477313872       10.2130778247
  O        11.5090086339        9.6066138373       11.0993738741
  O        11.5315690506        6.7824738959       10.5857914713
  C        10.1348109216        6.0866509632        8.2498357367
  O         9.3593934622        5.3415475243        9.0465699152
  O         8.5782152785        8.4478213744        7.5377912338
  O        13.9662408355        8.4235386411       11.0865292563
  O        14.5374806158        8.1623888312        6.5032664095
  O        16.3075400558        9.1645254638       10.4676615832
  O        18.7793693164        9.3098690546        9.5790501176
  N        10.4095930425        5.5030467710        7.0922871166
  C         7.9879395547       10.2520126404        9.9617909465
  H        16.9413401715        9.9106894723        4.7649192250
  H        19.2892618965        9.7812752628        5.3171041106
  H         9.7225520668       10.6561548753        7.8478767977
  H        15.2861674114        7.6425279141        6.0761473437
  H        14.3277037515       11.2118683584        7.7765481103
  H        12.1579124998       10.8818051906        6.8656498907
  H        12.2420819418        8.9876847581        7.0877411157
  H        18.0805253025        9.1503591901       10.2491348857
  H        15.0506776104        8.5865157606       11.0796901260
  H         7.7236856096        9.2366701149        9.7299651610
  H         7.6753587798       10.3622382441       11.0299271967
  H         7.4907980239       10.8632153591        9.2357646642
  H        10.6384802508       12.1257482171       10.5430689353
  H         9.2715470996       12.4862518109        9.3484843312
  H         8.9560490830       12.2092395694       11.0280377639
  H         9.8397812757        4.7723008823        6.7897172022
  H        10.6156697876        6.2076887356        6.3840902719
  H        11.9190924251        9.1149093032       11.8622222232
  H        11.8232333808       11.0734862285        9.2231826873
  C        14.4913105891       10.2427069980        5.2447103067
  H        20.1750340745        9.5677031791        7.4460217597
  H         9.5040579050        5.6639613734        9.9490931735
  H        14.8867789176        9.7901885025        4.3722465101
  H        13.4524443862       10.2684372916        5.1391182986
  H        14.7849488459       11.2739511024        5.2608657241
  H        10.0479629881       10.0969610352       10.7360869011
      57
 i =      979, time =      489.500, E =      -287.9413346932
  C        17.2360615375        9.8198119899        5.8329993904
  C        16.3199220364        9.6932295371        6.8403135946
  C        16.8253765155        9.5258618639        8.1950568284
  C        18.2467691040        9.5283226807        8.4006409123
  C        19.1104055240        9.6711298176        7.3521150413
  C        18.5864240447        9.7744698996        6.1043307961
  C        15.8823433484        9.4148965860        9.2504425808
  C        14.4411098506        9.5176820771        9.0027270457
  C        13.9822833484       10.1187434723        7.6928323921
  C        14.8421878072        9.5473607267        6.5396275370
  C        13.6025399369        8.9683969317        9.9268893579
  C        12.0606592014        9.0528142413        9.8374072830
  C        11.6552901372       10.0790921507        8.7966909567
  C        12.4549025285       10.0106270999        7.4963141944
  C        11.3398929383        7.6620135741        9.6771964181
  C        10.5071525249        7.5136407905        8.4874497041
  C         9.6391149687        8.5455424632        8.1645695813
  C        10.0704482393        9.9780115626        8.6078655519
  N         9.4176053526       10.4707048968        9.9399665477
  C         9.5949143838       11.9450463675       10.2125730495
  O        11.5109643800        9.6057569452       11.1024533660
  O        11.5302667190        6.7824784351       10.5840970962
  C        10.1365218673        6.0866207762        8.2490201031
  O         9.3584577579        5.3402287776        9.0453376420
  O         8.5766232623        8.4511919974        7.5380735141
  O        13.9675778542        8.4237009181       11.0877988949
  O        14.5383082799        8.1655216093        6.5056864795
  O        16.3095449544        9.1607668047       10.4647028499
  O        18.7728909152        9.3092243969        9.5789486545
  N        10.4132784225        5.5023166956        7.0941341241
  C         7.9892708035       10.2515908195        9.9638665829
  H        16.9325312456        9.9138631739        4.7661415184
  H        19.2944301291        9.7810911463        5.3075679278
  H         9.7282941576       10.6636876591        7.8364844667
  H        15.2872997274        7.6458043989        6.0863282141
  H        14.3252962181       11.2143512951        7.7803829891
  H        12.1539150841       10.8753416859        6.8473004072
  H        12.2482754761        8.9932701041        7.0966608600
  H        18.0860614409        9.1513597515       10.2379790702
  H        15.0411522615        8.5865855449       11.0782059871
  H         7.7249319376        9.2324303366        9.7407017555
  H         7.6831612973       10.3598433921       11.0294338168
  H         7.4905119311       10.8479020583        9.2222927169
  H        10.6307070206       12.1375926794       10.5303748534
  H         9.2665096584       12.4887931629        9.3445663086
  H         8.9496472761       12.2021340983       11.0266179509
  H         9.8369062613        4.7675753875        6.7765733603
  H        10.6163659878        6.2057369398        6.3821198876
  H        11.9254240931        9.1285184490       11.8619045803
  H        11.8287188226       11.0767117619        9.2251017910
  C        14.4906779181       10.2378292056        5.2430326645
  H        20.1772364802        9.5652842335        7.4460884784
  H         9.5138630162        5.6579358467        9.9532924111
  H        14.8963769763        9.7876562880        4.3655380479
  H        13.4455017908       10.2763654184        5.1437967337
  H        14.7958077174       11.2892251596        5.2538644968
  H        10.0409442691       10.0945657580       10.7358314983
      57
 i =      980, time =      490.000, E =      -287.9433711055
  C        17.2365510385        9.8199746020        5.8310221920
  C        16.3181958801        9.6904820314        6.8397932641
  C        16.8241187444        9.5257231733        8.1922575172
  C        18.2473882129        9.5251782693        8.3992851473
  C        19.1102537387        9.6731815651        7.3490040748
  C        18.5873699027        9.7765200933        6.1062272525
  C        15.8858071294        9.4166862177        9.2491792922
  C        14.4422890748        9.5190050231        9.0036795467
  C        13.9841362264       10.1177926637        7.6930219498
  C        14.8439709145        9.5485181750        6.5386580657
  C        13.6015610038        8.9674272805        9.9290800437
  C        12.0593497365        9.0584732901        9.8371584544
  C        11.6555288800       10.0782747568        8.7956740718
  C        12.4538472180       10.0110712777        7.4948252441
  C        11.3375485999        7.6623700008        9.6756464731
  C        10.5043811128        7.5169420961        8.4893243519
  C         9.6400958026        8.5431652378        8.1628750693
  C        10.0735538418        9.9788078301        8.6110688382
  N         9.4202277826       10.4691524307        9.9393871502
  C         9.5904192831       11.9422809462       10.2119942375
  O        11.5130866827        9.6048438446       11.1056229485
  O        11.5288465895        6.7826511240       10.5820935565
  C        10.1379255668        6.0866887171        8.2481059702
  O         9.3576815305        5.3389647905        9.0440927618
  O         8.5749422684        8.4545061483        7.5382718950
  O        13.9691644937        8.4239062945       11.0890489593
  O        14.5392178713        8.1683884829        6.5079867635
  O        16.3114468246        9.1569780209       10.4616234722
  O        18.7666218327        9.3085593028        9.5789914062
  N        10.4170357430        5.5019954769        7.0959740190
  C         7.9904260172       10.2508626666        9.9663287248
  H        16.9239663159        9.9169046445        4.7695199357
  H        19.3005164158        9.7813080920        5.2959579606
  H         9.7336365402       10.6715958498        7.8245026353
  H        15.2860812094        7.6512228642        6.0978229641
  H        14.3210901303       11.2143235013        7.7834975220
  H        12.1495590588       10.8663230128        6.8291491115
  H        12.2546803031        9.0006758486        7.1042719671
  H        18.0888617293        9.1521143635       10.2285151613
  H        15.0296020153        8.5866990592       11.0771388080
  H         7.7265190619        9.2264101152        9.7506494669
  H         7.6902313784       10.3588080209       11.0271231776
  H         7.4893623991       10.8342467521        9.2084974731
  H        10.6224139847       12.1498515517       10.5166834825
  H         9.2617561601       12.4925989968        9.3393280440
  H         8.9419494198       12.1952777066       11.0269043020
  H         9.8321794064        4.7589356463        6.7626811740
  H        10.6182167060        6.2031557217        6.3795865987
  H        11.9314884825        9.1422737781       11.8605569299
  H        11.8347037126       11.0796514577        9.2273748475
  C        14.4901259276       10.2331123249        5.2414335222
  H        20.1801817383        9.5630850953        7.4473085467
  H         9.5235510991        5.6523337654        9.9590004116
  H        14.9070553190        9.7837161259        4.3570902572
  H        13.4343819827       10.2838153654        5.1476177767
  H        14.8073884421       11.3048425344        5.2469421721
  H        10.0321797070       10.0901344974       10.7343193393
      57
 i =      981, time =      490.500, E =      -287.9439178629
  C        17.2368905922        9.8201523730        5.8287210219
  C        16.3165644058        9.6877306628        6.8395592323
  C        16.8228522264        9.5257431913        8.1891084104
  C        18.2476436799        9.5219886983        8.3980161834
  C        19.1102826029        9.6751740665        7.3458272793
  C        18.5884803512        9.7785999443        6.1078426366
  C        15.8892428418        9.4183514671        9.2482752684
  C        14.4435724829        9.5202366098        9.0045758214
  C        13.9861375756       10.1171586087        7.6934327169
  C        14.8457902858        9.5497669795        6.5377352203
  C        13.6003018778        8.9664903003        9.9313799120
  C        12.0580735175        9.0640631621        9.8369740651
  C        11.6555263453       10.0776852795        8.7946774690
  C        12.4528264011       10.0115118141        7.4932703435
  C        11.3354612786        7.6625861505        9.6743595150
  C        10.5019020123        7.5196332705        8.4916498009
  C         9.6408762853        8.5411712980        8.1610450686
  C        10.0769898886        9.9796695647        8.6143047029
  N         9.4230452492       10.4677478545        9.9386919563
  C         9.5860881612       11.9395000814       10.2113023321
  O        11.5153274882        9.6039148452       11.1088085487
  O        11.5273204009        6.7829895847       10.5797956457
  C        10.1390065045        6.0868466920        8.2471358465
  O         9.3570780283        5.3377906037        9.0428802410
  O         8.5731979852        8.4577290844        7.5383886433
  O        13.9709605747        8.4241471919       11.0902738082
  O        14.5401768911        8.1709751275        6.5101647999
  O        16.3132374802        9.1531894021       10.4584392794
  O        18.7606946209        9.3078953227        9.5791137642
  N        10.4207650750        5.5019860012        7.0977197944
  C         7.9913908065       10.2498090056        9.9690881256
  H        16.9158389179        9.9197842650        4.7748487305
  H        19.3067321761        9.7819376252        5.2833026712
  H         9.7388068097       10.6791243695        7.8128918136
  H        15.2829563247        7.6583872112        6.1102676757
  H        14.3151921460       11.2118038728        7.7858295323
  H        12.1449703252       10.8547398299        6.8116680539
  H        12.2610715989        9.0090822459        7.1102033002
  H        18.0877685649        9.1523398183       10.2219235728
  H        15.0165724756        8.5868214466       11.0766043739
  H         7.7285380982        9.2188687470        9.7597889119
  H         7.6963165618       10.3593014303       11.0233807688
  H         7.4875541135       10.8221874019        9.1948694668
  H        10.6139802987       12.1623500303       10.5023410405
  H         9.2573510475       12.4972370374        9.3332866805
  H         8.9331581775       12.1887338361       11.0287812134
  H         9.8267108627        4.7478439804        6.7488980024
  H        10.6212449742        6.1999750021        6.3766397431
  H        11.9376536852        9.1555885764       11.8588221602
  H        11.8410281198       11.0819660442        9.2297983902
  C        14.4896542470       10.2287109005        5.2398622641
  H        20.1835340519        9.5611820591        7.4495925160
  H         9.5329444869        5.6469907681        9.9655098736
  H        14.9182277451        9.7787088333        4.3476500602
  H        13.4202391480       10.2906541145        5.1505292188
  H        14.8190805645       11.3191081074        5.2401826488
  H        10.0219983931       10.0837065822       10.7317734999
      57
 i =      982, time =      491.000, E =      -287.9428913361
  C        17.2370716920        9.8203410640        5.8261485922
  C        16.3150606032        9.6849865922        6.8395805975
  C        16.8215983594        9.5259151289        8.1856158525
  C        18.2475210161        9.5187617782        8.3968050033
  C        19.1105340807        9.6770948294        7.3426487025
  C        18.5897851166        9.7807165130        6.1090474639
  C        15.8926322762        9.4198838223        9.2477369170
  C        14.4449457379        9.5213653507        9.0054362866
  C        13.9882639907       10.1168461960        7.6940602119
  C        14.8476312000        9.5511080171        6.5368670574
  C        13.5987787028        8.9656124690        9.9337478606
  C        12.0568462331        9.0695458250        9.8368772007
  C        11.6552926789       10.0773742913        8.7937145763
  C        12.4518620203       10.0119928312        7.4916611897
  C        11.3336371046        7.6626854720        9.6733422861
  C        10.4997238384        7.5216813593        8.4943912489
  C         9.6414233661        8.5396008177        8.1590889279
  C        10.0807295796        9.9806353246        8.6174960375
  N         9.4260289616       10.4664955137        9.9378604376
  C         9.5818643539       11.9367473540       10.2104625107
  O        11.5176561131        9.6030008480       11.1119638720
  O        11.5256883230        6.7834902262       10.5772046281
  C        10.1397684051        6.0870861949        8.2461481712
  O         9.3566507876        5.3367286888        9.0417350127
  O         8.5713995828        8.4608605507        7.5384283462
  O        13.9729311290        8.4244165799       11.0914804015
  O        14.5411460708        8.1733075699        6.5122481475
  O        16.3149297553        9.1493952259       10.4551400327
  O        18.7551580476        9.3072442928        9.5792717775
  N        10.4244001407        5.5021826063        7.0993000548
  C         7.9921591831       10.2484039338        9.9720580967
  H        16.9082082429        9.9225178788        4.7817911256
  H        19.3123823176        9.7829941688        5.2705058962
  H         9.7440462569       10.6856703970        7.8024262971
  H        15.2786102948        7.6667683242        6.1232810073
  H        14.3077332110       11.2069869713        7.7873711962
  H        12.1402106477       10.8406259938        6.7950926801
  H        12.2672810434        9.0176540639        7.1141684369
  H        18.0820038168        9.1518461406       10.2189268431
  H        15.0026345096        8.5869305623       11.0767108080
  H         7.7311008328        9.2101211764        9.7682179127
  H         7.7012252559       10.3614628610       11.0186816027
  H         7.4853408653       10.8114522650        9.1818522508
  H        10.6057229175       12.1750358016       10.4875741530
  H         9.2533145983       12.5022714315        9.3269530810
  H         8.9235252097       12.1824668650       11.0319861321
  H         9.8216045618        4.7357377213        6.7359887803
  H        10.6254783298        6.1962077656        6.3733990450
  H        11.9443816518        9.1680008879       11.8573817053
  H        11.8475874983       11.0833983015        9.2322060121
  C        14.4892368704       10.2247095038        5.2382459048
  H        20.1869643196        9.5596331370        7.4528464248
  H         9.5419450018        5.6416858489        9.9721065269
  H        14.9293676982        9.7729800213        4.3379599323
  H        13.4043646411       10.2967994885        5.1525328792
  H        14.8304375535       11.3307561326        5.2336098167
  H        10.0106909287       10.0752988247       10.7284576119
      57
 i =      983, time =      491.500, E =      -287.9407322086
  C        17.2370916787        9.8205347130        5.8233722396
  C        16.3137176865        9.6822634018        6.8398220027
  C        16.8203763152        9.5262312828        8.1817949823
  C        18.2470114437        9.5155072481        8.3956241889
  C        19.1110459519        9.6789300744        7.3395336772
  C        18.5913047421        9.7828753409        6.1097215972
  C        15.8959561260        9.4212751510        9.2475631011
  C        14.4463921947        9.5223785269        9.0062830716
  C        13.9904863681       10.1168469495        7.6948964979
  C        14.8494761920        9.5525399044        6.5360621382
  C        13.5970102327        8.9648215377        9.9361399801
  C        12.0556839334        9.0748806378        9.8368906851
  C        11.6548397545       10.0773843882        8.7927966455
  C        12.4509773877       10.0125506153        7.4900155478
  C        11.3320818082        7.6626929894        9.6725985684
  C        10.4978515224        7.5230619603        8.4975044124
  C         9.6417092801        8.5384867647        8.1570222568
  C        10.0847459203        9.9817352978        8.6205720572
  N         9.4291439325       10.4653999508        9.9368717173
  C         9.5776896923       11.9340692577       10.2094519278
  O        11.5200414206        9.6021295581       11.1150441711
  O        11.5239527658        6.7841472650       10.5743271622
  C        10.1402197914        6.0873974917        8.2451845541
  O         9.3564008713        5.3357999496        9.0406895290
  O         8.5695561818        8.4639009202        7.5383954076
  O        13.9750304377        8.4247059526       11.0926752410
  O        14.5420723032        8.1754206707        6.5142692851
  O        16.3165377296        9.1455919233       10.4517212576
  O        18.7500298371        9.3066114084        9.5794530548
  N        10.4278808934        5.5024890957        7.1006476832
  C         7.9927239461       10.2466210820        9.9751380250
  H        16.9010841845        9.9251355572        4.7898660120
  H        19.3168660093        9.7844936657        5.2583833754
  H         9.7495418780       10.6907378530        7.7937722868
  H        15.2739403338        7.6756849856        6.1363768505
  H        14.2989018076       11.2002345767        7.7881360184
  H        12.1353185905       10.8241416307        6.7795935806
  H        12.2731465156        9.0255344947        7.1159096486
  H        18.0713021093        9.1505716983       10.2197188202
  H        14.9885032132        8.5870243157       11.0775634379
  H         7.7343146121        9.2005560976        9.7760424148
  H         7.7047626291       10.3654136202       11.0135745817
  H         7.4830016769       10.8017419741        9.1699314446
  H        10.5979477414       12.1878536863       10.4726128656
  H         9.2496564788       12.5072619403        9.3208297356
  H         8.9133986114       12.1764226654       11.0361472491
  H         9.8178547908        4.7239233210        6.7246732705
  H        10.6309334847        6.1918714886        6.3699786955
  H        11.9521171590        9.1790890206       11.8568760294
  H        11.8542775395       11.0837593660        9.2344545295
  C        14.4888379618       10.2211724477        5.2365135424
  H        20.1901542358        9.5584974079        7.4569671304
  H         9.5504456535        5.6362262586        9.9781004920
  H        14.9399465306        9.7668736767        4.3287595747
  H        13.3881180036       10.3021485583        5.1536333077
  H        14.8410754651       11.3388094496        5.2272542390
  H         9.9985803889       10.0649456015       10.7246712618
      57
 i =      984, time =      492.000, E =      -287.9381878224
  C        17.2369544358        9.8207247472        5.8204871963
  C        16.3125745816        9.6795916274        6.8402418283
  C        16.8192089836        9.5266807434        8.1776920790
  C        18.2461166888        9.5122543471        8.3944553505
  C        19.1118449223        9.6806557816        7.3365625607
  C        18.5930393396        9.7850684347        6.1097589233
  C        15.8991759157        9.4225110962        9.2477430599
  C        14.4478853208        9.5232577072        9.0071347701
  C        13.9927580415       10.1171374384        7.6959247990
  C        14.8512954649        9.5540512312        6.5353332555
  C        13.5950287151        8.9641496592        9.9384980017
  C        12.0546088042        9.0799966996        9.8370358962
  C        11.6541847206       10.0777472648        8.7919370362
  C        12.4502003445       10.0132038818        7.4883643208
  C        11.3308077205        7.6626352097        9.6721318029
  C        10.4962942584        7.5237546586        8.5009177759
  C         9.6417122956        8.5378575805        8.1548784352
  C        10.0889888350        9.9829834307        8.6234543515
  N         9.4323329683       10.4644704066        9.9357125828
  C         9.5735335756       11.9315264943       10.2082664996
  O        11.5224423861        9.6013266919       11.1179968219
  O        11.5221280434        6.7849486480       10.5711918859
  C        10.1403728467        6.0877682278        8.2442921791
  O         9.3563271575        5.3350268308        9.0397749366
  O         8.5676869531        8.4668348983        7.5382944418
  O        13.9771904700        8.4250037731       11.0938580583
  O        14.5428878860        8.1773442203        6.5162523235
  O        16.3180678426        9.1417999246       10.4482044357
  O        18.7453183015        9.3059969419        9.5796785742
  N        10.4311396675        5.5028244802        7.1016996103
  C         7.9930767640       10.2444457692        9.9782045338
  H        16.8944656702        9.9276666616        4.7984232230
  H        19.3196927562        9.7864425475        5.2476777237
  H         9.7553900012       10.6939344107        7.7875015374
  H        15.2700122978        7.6843067995        6.1489355049
  H        14.2889934587       11.1921174227        7.7881582582
  H        12.1303354746       10.8056687697        6.7653473565
  H        12.2784975914        9.0318890485        7.1152295940
  H        18.0560562005        9.1486082530       10.2238893139
  H        14.9751049133        8.5871261989       11.0792492751
  H         7.7382514008        9.1906518947        9.7833317023
  H         7.7067307605       10.3712235321       11.0086643953
  H         7.4808231642       10.7928122473        9.1596455212
  H        10.5909567156       12.2006691059       10.4577632425
  H         9.2463827299       12.5117659056        9.3154015280
  H         8.9032450711       12.1705726121       11.0408006204
  H         9.8162792436        4.7135354340        6.7156195179
  H        10.6375826013        6.1870159195        6.3665046482
  H        11.9611785072        9.1884754677       11.8577956430
  H        11.8609605016       11.0829435114        9.2364185987
  C        14.4884223150       10.2181631334        5.2346126304
  H        20.1928083176        9.5578354152        7.4618200966
  H         9.5582996260        5.6304952455        9.9828674012
  H        14.9494147986        9.7607355568        4.3207705101
  H        13.3728782463       10.3065632617        5.1538306055
  H        14.8506235540       11.3425412106        5.2211830791
  H         9.9860757193       10.0527700454       10.7207490317
      57
 i =      985, time =      492.500, E =      -287.9361199828
  C        17.2366704800        9.8209024752        5.8175824832
  C        16.3116597784        9.6769893633        6.8407953533
  C        16.8181099555        9.5272526566        8.1733441148
  C        18.2448446333        9.5090169076        8.3932774917
  C        19.1129488340        9.6822580486        7.3337942624
  C        18.5949843285        9.7872970670        6.1090806213
  C        15.9022695158        9.4235864775        9.2482534665
  C        14.4494048179        9.5239905215        9.0080143946
  C        13.9950394326       10.1176794001        7.6971282871
  C        14.8530671811        9.5556358607        6.5346881410
  C        13.5928611632        8.9636235356        9.9407771439
  C        12.0536359887        9.0848508642        9.8373317923
  C        11.6533453727       10.0784819289        8.7911411847
  C        12.4495521274       10.0139531187        7.4867314784
  C        11.3298165922        7.6625403635        9.6719364156
  C        10.4950447680        7.5237603489        8.5045664881
  C         9.6414213244        8.5377238477        8.1526864968
  C        10.0934275135        9.9843883776        8.6260914857
  N         9.4355520071       10.4637078524        9.9343697368
  C         9.5693548363       11.9291626538       10.2069096501
  O        11.5248373151        9.6006038216       11.1208003193
  O        11.5202218508        6.7858827656       10.5678188858
  C        10.1402489882        6.0881861160        8.2435127188
  O         9.3564227273        5.3344223316        9.0390074089
  O         8.5658013436        8.4696638648        7.5381298501
  O        13.9793459158        8.4252990149       11.0950338063
  O        14.5435285566        8.1791197758        6.5182302829
  O        16.3195355484        9.1380237128       10.4446015222
  O        18.7409731577        9.3053906860        9.5799970632
  N        10.4341404931        5.5031288601        7.1024138737
  C         7.9932158628       10.2418582874        9.9811541023
  H        16.8882712083        9.9301647638        4.8067700533
  H        19.3205511402        9.7888521005        5.2388978704
  H         9.7616534474       10.6950362378        7.7839792759
  H        15.2678782453        7.6918463338        6.1604163611
  H        14.2783103470       11.1833313953        7.7875013635
  H        12.1252529830       10.7856256675        6.7523656264
  H        12.2832341610        9.0360856257        7.1120469285
  H        18.0371064467        9.1461617570       10.2305411293
  H        14.9633794391        8.5872878306       11.0818355797
  H         7.7429716239        9.1808358845        9.7901974611
  H         7.7069868579       10.3789433700       11.0044908668
  H         7.4790474043       10.7843974023        9.1514121295
  H        10.5849326889       12.2133971641       10.4432393886
  H         9.2434498569       12.5154173074        9.3110368461
  H         8.8935011167       12.1648608829       11.0454821142
  H         9.8174441957        4.7053679893        6.7092869445
  H        10.6454104312        6.1816801077        6.3630748206
  H        11.9717753126        9.1959949921       11.8603763922
  H        11.8675404942       11.0809410623        9.2380196709
  C        14.4879570063       10.2157073196        5.2324953670
  H        20.1947115818        9.5576927056        7.4672868404
  H         9.5654184965        5.6244047085        9.9859566446
  H        14.9573461371        9.7548251403        4.3145483006
  H        13.3597643682       10.3099412315        5.1531322578
  H        14.8588419243       11.3415526522        5.2154285338
  H         9.9735214238       10.0388856060       10.7169876680
      57
 i =      986, time =      493.000, E =      -287.9353230942
  C        17.2362541024        9.8210592997        5.8147380835
  C        16.3109943082        9.6744661300        6.8414370295
  C        16.8170857334        9.5279373937        8.1687801407
  C        18.2432058118        9.5057974259        8.3920691236
  C        19.1143674073        9.6837299977        7.3312695227
  C        18.5971315342        9.7895692961        6.1076299297
  C        15.9052253628        9.4245019278        9.2490623325
  C        14.4509358746        9.5245684699        9.0089474452
  C        13.9972969954       10.1184246623        7.6984915554
  C        14.8547754114        9.5572924392        6.5341310352
  C        13.5905297095        8.9632659405        9.9429443360
  C        12.0527757210        9.0894194120        9.8377958639
  C        11.6523386170       10.0795981547        8.7904083024
  C        12.4490487345       10.0147759723        7.4851335909
  C        11.3291046934        7.6624368388        9.6720023383
  C        10.4940852629        7.5230909479        8.5083927449
  C         9.6408324350        8.5380849659        8.1504720984
  C        10.0980475108        9.9859542261        8.6284538165
  N         9.4387690188       10.4631069706        9.9328316950
  C         9.5651118233       11.9270074606       10.2053899165
  O        11.5272234705        9.5999591736       11.1234623373
  O        11.5182361354        6.7869394510       10.5642198718
  C        10.1398742095        6.0886394339        8.2428819469
  O         9.3566772081        5.3339928264        9.0383895450
  O         8.5639010159        8.4724008856        7.5379050832
  O        13.9814369199        8.4255816737       11.0962117406
  O        14.5439417089        8.1807882278        6.5202368961
  O        16.3209620901        9.1342519546       10.4409178597
  O        18.7369087976        9.3047759114        9.5804719369
  N        10.4368720333        5.5033634983        7.1027666649
  C         7.9931435358       10.2388337896        9.9839076617
  H        16.8823682851        9.9326982534        4.8142199010
  H        19.3192877108        9.7917410694        5.2323408201
  H         9.7683599732       10.6939614652        7.7833949556
  H        15.2684192133        7.6976643104        6.1704221287
  H        14.2671496538       11.1746639739        7.7862460545
  H        12.1200196236       10.7644478845        6.7405317050
  H        12.2873235713        9.0377444629        7.1063940645
  H        18.0155008593        9.1434949949       10.2385372255
  H        14.9542293880        8.5875828995       11.0853714567
  H         7.7485211622        9.1714611720        9.7967741943
  H         7.7054389912       10.3886125357       11.0014716437
  H         7.4778583037       10.7762490336        9.1455302841
  H        10.5799390892       12.2259789932       10.4291794871
  H         9.2407707122       12.5179309376        9.3079840733
  H         8.8845502487       12.1592237492       11.0497681817
  H         9.8216972939        4.6999064118        6.7059579762
  H        10.6544222478        6.1758936240        6.3597613312
  H        11.9839725138        9.2016816174       11.8645614042
  H        11.8739575330       11.0778270723        9.2392220537
  C        14.4874143222       10.2138048482        5.2301213320
  H        20.1957351806        9.5581039025        7.4732716903
  H         9.5717615940        5.6179008342        9.9870959227
  H        14.9634260986        9.7493123307        4.3104848987
  H        13.3496191751       10.3122080618        5.1515423764
  H        14.8655950197       11.3356968000        5.2099962954
  H         9.9611875401       10.0234027056       10.7136160313
      57
 i =      987, time =      493.500, E =      -287.9363204862
  C        17.2357192781        9.8211874819        5.8120134428
  C        16.3105923314        9.6720182097        6.8421234345
  C        16.8161347175        9.5287293511        8.1640088047
  C        18.2412058468        9.5025802818        8.3908055232
  C        19.1161077324        9.6850737322        7.3290067272
  C        18.5994770927        9.7919052678        6.1053620466
  C        15.9080464925        9.4252642717        9.2501336561
  C        14.4524731182        9.5249868566        9.0099639296
  C        13.9995092182       10.1193223999        7.7000059772
  C        14.8564135796        9.5590290433        6.5336624127
  C        13.5880449722        8.9630963802        9.9449826960
  C        12.0520324801        9.0937050046        9.8384465557
  C        11.6511764712       10.0811032234        8.7897308133
  C        12.4487008160       10.0156277300        7.4835746898
  C        11.3286641988        7.6623536850        9.6723171771
  C        10.4933886814        7.5217612298        8.5123572469
  C         9.6399445012        8.5389356005        8.1482521533
  C        10.1028625400        9.9876855359        8.6305353769
  N         9.4419726848       10.4626553892        9.9310854311
  C         9.5607552921       11.9250738255       10.2037139110
  O        11.5296225726        9.5993778149       11.1260235686
  O        11.5161618438        6.7881130970       10.5603879599
  C        10.1392755856        6.0891182871        8.2424290790
  O         9.3570788829        5.3337387947        9.0379106161
  O         8.5619758819        8.4750755618        7.5376215229
  O        13.9834199099        8.4258443751       11.0974068214
  O        14.5440960221        8.1823843931        6.5223060693
  O        16.3223767793        9.1304542499       10.4371437723
  O        18.7330113652        9.3041313136        9.5811705652
  N        10.4393490389        5.5035094652        7.1027482979
  C         7.9928631833       10.2353327985        9.9864215985
  H        16.8765849221        9.9353494726        4.8201615127
  H        19.3158787655        9.7951473882        5.2280987425
  H         9.7755236014       10.6907408530        7.7857925357
  H        15.2721966609        7.7013839722        6.1787866200
  H        14.2557595883       11.1669331408        7.7844764052
  H        12.1145314112       10.7425105684        6.7295969304
  H        12.2908057146        9.0367596742        7.0983931471
  H        17.9922102156        9.1408665149       10.2467465958
  H        14.9484167236        8.5880943423       11.0899020108
  H         7.7549490991        9.1627687704        9.8032273790
  H         7.7020386450       10.4002923937       10.9998485751
  H         7.4773748113       10.7681310551        9.1421739133
  H        10.5759130290       12.2384017048       10.4156185760
  H         9.2382111352       12.5191036233        9.3063708044
  H         8.8766864089       12.1535845234       11.0533106735
  H         9.8292275070        4.6973631023        6.7057698024
  H        10.6646776302        6.1696578221        6.3566067797
  H        11.9977274763        9.2057489695       11.8700328396
  H        11.8802015398       11.0737390183        9.2400305918
  C        14.4867701332       10.2124322875        5.2274504368
  H        20.1958368005        9.5590983621        7.4797236812
  H         9.5773448327        5.6109449892        9.9861844818
  H        14.9674513716        9.7442649339        4.3088145930
  H        13.3430068692       10.3133159022        5.1490495605
  H        14.8708510115       11.3250037217        5.2048552529
  H         9.9492278675       10.0063928807       10.7107634870
      57
 i =      988, time =      494.000, E =      -287.9391424096
  C        17.2350908126        9.8212775272        5.8095106976
  C        16.3104718404        9.6696908336        6.8427962653
  C        16.8152722286        9.5296074129        8.1591376432
  C        18.2388946547        9.4994131593        8.3894902843
  C        19.1181311356        9.6862659481        7.3270593017
  C        18.6019636368        9.7942783208        6.1022991743
  C        15.9106783439        9.4258665115        9.2514026230
  C        14.4539818020        9.5252340112        9.0110722438
  C        14.0016120482       10.1203021566        7.7016325695
  C        14.8579429561        9.5608197150        6.5332910482
  C        13.5854686159        8.9631355840        9.9468406782
  C        12.0514240106        9.0976274477        9.8392874013
  C        11.6498949969       10.0829658590        8.7891120563
  C        12.4485230628       10.0164219521        7.4820845781
  C        11.3284954273        7.6623226924        9.6728593849
  C        10.4929379962        7.5198188730        8.5163404532
  C         9.6387799218        8.5402468560        8.1460902231
  C        10.1077933123        9.9895445320        8.6323005886
  N         9.4450924275       10.4623446137        9.9291611671
  C         9.5563388809       11.9234070758       10.2019261037
  O        11.5320186234        9.5988489923       11.1284887882
  O        11.5140308857        6.7893733097       10.5563933713
  C        10.1384953517        6.0896027424        8.2421877538
  O         9.3576049482        5.3336620995        9.0375591518
  O         8.5600527618        8.4776661838        7.5372853952
  O        13.9852248966        8.4260770241       11.0986087757
  O        14.5439845306        8.1838912376        6.5244166647
  O        16.3237807578        9.1266716932       10.4333486831
  O        18.7292474060        9.3034495558        9.5821381017
  N        10.4415473836        5.5035630593        7.1023624623
  C         7.9923852357       10.2313897489        9.9886280300
  H        16.8708814148        9.9381401011        4.8239697678
  H        19.3105048794        9.7990446467        5.2261742570
  H         9.7829656410       10.6855903393        7.7910183731
  H        15.2792437716        7.7028686600        6.1854044932
  H        14.2446080356       11.1611246235        7.7823163926
  H        12.1087755137       10.7206604557        6.7194747399
  H        12.2936979499        9.0333126514        7.0884481647
  H        17.9685679470        9.1385590488       10.2539913516
  H        14.9465963960        8.5888832470       11.0953536426
  H         7.7621466099        9.1550944223        9.8095879594
  H         7.6968710961       10.4137683347       10.9996940109
  H         7.4776602037       10.7600288264        9.1414746428
  H        10.5727766257       12.2503825647       10.4028333453
  H         9.2356558260       12.5187833735        9.3062478889
  H         8.8703001500       12.1479996815       11.0557641185
  H         9.8398994243        4.6977621919        6.7087356221
  H        10.6760374483        6.1631018585        6.3537054450
  H        12.0125757439        9.2084423179       11.8761384816
  H        11.8861548740       11.0689711523        9.2404668346
  C        14.4860188871       10.2115792885        5.2245093517
  H        20.1950567328        9.5606768630        7.4864775962
  H         9.5821002383        5.6036855084        9.9833122814
  H        14.9692214351        9.7397767657        4.3096654604
  H        13.3403987599       10.3132141528        5.1456878208
  H        14.8745477072       11.3099358102        5.2000667557
  H         9.9379718500        9.9883286157       10.7085137779
      57
 i =      989, time =      494.500, E =      -287.9432379577
  C        17.2343851252        9.8213236551        5.8072756259
  C        16.3106382907        9.6674955267        6.8434062733
  C        16.8144985282        9.5305606233        8.1542145941
  C        18.2363022238        9.4962997733        8.3881133739
  C        19.1204087098        9.6873040232        7.3254370747
  C        18.6045575239        9.7966921161        6.0984633752
  C        15.9131037632        9.4263144970        9.2528104395
  C        14.4554495488        9.5253070730        9.0122914200
  C        14.0035757027       10.1213107685        7.7033523578
  C        14.8593484954        9.5626618347        6.5330176150
  C        13.5828316358        8.9633976737        9.9485019798
  C        12.0509551975        9.1011699522        9.8403266359
  C        11.6485167517       10.0851638913        8.7885438068
  C        12.4485210754       10.0170660848        7.4806655275
  C        11.3285895861        7.6623749757        9.6736064637
  C        10.4927016508        7.5173048599        8.5202757316
  C         9.6373570364        8.5419911868        8.1440212443
  C        10.1128266650        9.9915073886        8.6337567793
  N         9.4481063028       10.4621532926        9.9270762908
  C         9.5518742962       11.9220176680       10.2000521469
  O        11.5344343821        9.5983497444       11.1309064026
  O        11.5118478153        6.7907029125       10.5522575202
  C        10.1375720316        6.0900789404        8.2421784497
  O         9.3582342631        5.3337562291        9.0373063267
  O         8.5581315716        8.4801898719        7.5368989355
  O        13.9868304024        8.4262771995       11.0998249262
  O        14.5436340298        8.1852930300        6.5265611212
  O        16.3251934244        9.1228924204       10.4295551158
  O        18.7255394032        9.3027172243        9.5834131443
  N        10.4434893327        5.5035422155        7.1016292186
  C         7.9917193247       10.2270025816        9.9905236961
  H        16.8651849153        9.9411086964        4.8252923207
  H        19.3034534038        9.8034514113        5.2263153717
  H         9.7905501390       10.6788213269        7.7987719225
  H        15.2891331578        7.7023766639        6.1905212773
  H        14.2339755457       11.1580201920        7.7798657611
  H        12.1026613638       10.6994487016        6.7098960996
  H        12.2961048707        9.0278198724        7.0769766868
  H        17.9454256904        9.1367668170       10.2594192576
  H        14.9489683574        8.5899830298       11.1016726147
  H         7.7700535396        9.1485566292        9.8159645568
  H         7.6900636714       10.4289114684       11.0008300802
  H         7.4786958363       10.7518816761        9.1433774069
  H        10.5703129942       12.2617906528       10.3908868108
  H         9.2329266145       12.5169250732        9.3075226406
  H         8.8655893399       12.1424725958       11.0569301044
  H         9.8534736669        4.7008212554        6.7147062956
  H        10.6884932698        6.1562773033        6.3510953594
  H        12.0281308100        9.2101311363       11.8821686900
  H        11.8918030741       11.0638324778        9.2405951936
  C        14.4851519473       10.2111970558        5.2213052026
  H        20.1935264275        9.5628393533        7.4934682019
  H         9.5860712189        5.5962241223        9.9787447900
  H        14.9686955436        9.7357935386        4.3129809512
  H        13.3419178523       10.3118998566        5.1414628393
  H        14.8767913534       11.2910865751        5.1956088838
  H         9.9275170949        9.9695336495       10.7067988129
      57
 i =      990, time =      495.000, E =      -287.9475290300
  C        17.2336204197        9.8213223821        5.8053462549
  C        16.3110894986        9.6654590200        6.8439007156
  C        16.8138180734        9.5315711775        8.1493258107
  C        18.2334823693        9.4932658086        8.3866774635
  C        19.1228837242        9.6881798897        7.3241495049
  C        18.6071996066        9.7991317819        6.0939318878
  C        15.9152870111        9.4266124859        9.2542831980
  C        14.4568550802        9.5252055375        9.0136281628
  C        14.0053625011       10.1223022190        7.7051349969
  C        14.8606065687        9.5645395758        6.5328433830
  C        13.5801859923        8.9638908261        9.9499461919
  C        12.0506317092        9.1042952226        9.8415614356
  C        11.6470758083       10.0876509315        8.7880204686
  C        12.4486966459       10.0174553754        7.4793232785
  C        11.3289350471        7.6625415249        9.6745263766
  C        10.4926468967        7.5142862288        8.5240697689
  C         9.6357101372        8.5441214341        8.1420950509
  C        10.1179153335        9.9935273911        8.6349148534
  N         9.4509758729       10.4620556876        9.9248721195
  C         9.5474198416       11.9209175773       10.1981325280
  O        11.5368777232        9.5978600227       11.1333090905
  O        11.5096334677        6.7920727821       10.5480337310
  C        10.1365535626        6.0905293681        8.2424144540
  O         9.3589380422        5.3340100305        9.0371159695
  O         8.5562252316        8.4826488479        7.5364669405
  O        13.9882285282        8.4264457950       11.1010526165
  O        14.5430987871        8.1865480284        6.5287056254
  O        16.3266224740        9.1191301337       10.4258153756
  O        18.7218460658        9.3019291911        9.5850089198
  N        10.4451955083        5.5034853893        7.1005889462
  C         7.9908821972       10.2222111814        9.9921205008
  H        16.8595303913        9.9442461772        4.8240030104
  H        19.2952021954        9.8083561837        5.2280813914
  H         9.7980346990       10.6709225663        7.8085284420
  H        15.3009603427        7.7004363139        6.1945183622
  H        14.2241600159       11.1582216077        7.7772310753
  H        12.0961529252       10.6795305988        6.7006641973
  H        12.2981362665        9.0209004117        7.0645564489
  H        17.9236086728        9.1356376035       10.2623797746
  H        14.9552945229        8.5913733050       11.1087182873
  H         7.7785195569        9.1432150490        9.8224072157
  H         7.6818694285       10.4454131650       11.0028703331
  H         7.4803830020       10.7437506638        9.1476788745
  H        10.5682692185       12.2724045770       10.3799040796
  H         9.2298419698       12.5135829900        9.3099820040
  H         8.8626942729       12.1370691325       11.0567086887
  H         9.8694165075        4.7059616695        6.7233385008
  H        10.7019412979        6.1492855555        6.3488232086
  H        12.0438531252        9.2111805629       11.8873535924
  H        11.8971084488       11.0587176480        9.2405031816
  C        14.4841708994       10.2112201603        5.2178832888
  H        20.1914652226        9.5655589330        7.5005961046
  H         9.5893066609        5.5887551837        9.9729475903
  H        14.9659362214        9.7322111145        4.3185301365
  H        13.3474297215       10.3094095689        5.1364135995
  H        14.8777764084       11.2694599865        5.1914776472
  H         9.9179750704        9.9505341805       10.7054642412
      57
 i =      991, time =      495.500, E =      -287.9507484434
  C        17.2328052921        9.8212735844        5.8037181037
  C        16.3118184945        9.6635903954        6.8442334643
  C        16.8132284607        9.5326288693        8.1445208535
  C        18.2304728368        9.4903126293        8.3851767610
  C        19.1255078009        9.6888951890        7.3231825585
  C        18.6098446048        9.8015998104        6.0887777913
  C        15.9172099417        9.4267692595        9.2557554887
  C        14.4581901014        9.5249322839        9.0150946233
  C        14.0069573945       10.1232603065        7.7069652292
  C        14.8617059226        9.5664513531        6.5327663999
  C        13.5775646904        8.9646212560        9.9511733238
  C        12.0504530667        9.1069981799        9.8429936364
  C        11.6455970851       10.0903914910        8.7875315787
  C        12.4490477558       10.0174928957        7.4780457262
  C        11.3295189449        7.6628536703        9.6755889542
  C        10.4927377066        7.5108166298        8.5276629209
  C         9.6338669343        8.5465986208        8.1403444199
  C        10.1230531901        9.9955648250        8.6358103320
  N         9.4536902477       10.4620201394        9.9225804931
  C         9.5430109542       11.9200994303       10.1961926837
  O        11.5393741616        9.5973579729       11.1357438929
  O        11.5073927086        6.7934616660       10.5437454372
  C        10.1354823413        6.0909405709        8.2429018452
  O         9.3596902210        5.3344097473        9.0369427488
  O         8.5543313149        8.4850678348        7.5359910787
  O        13.9894471421        8.4265897845       11.1022978364
  O        14.5424444894        8.1876169493        6.5308284887
  O        16.3280843827        9.1153676334       10.4221542637
  O        18.7181100787        9.3010772718        9.5869341090
  N        10.4467138899        5.5034523540        7.0992906500
  C         7.9898882222       10.2170318744        9.9934692944
  H        16.8539853453        9.9475361230        4.8202346816
  H        19.2863009715        9.8137847792        5.2308573759
  H         9.8051866907       10.6624485691        7.8196661467
  H        15.3136667078        7.6977170880        6.1979000316
  H        14.2153014840       11.1620145086        7.7744827026
  H        12.0891943179       10.6613122974        6.6915517752
  H        12.2999269452        9.0132053300        7.0517112796
  H        17.9035849916        9.1352494160       10.2624925626
  H        14.9649679983        8.5929973738       11.1163567902
  H         7.7874264792        9.1389720554        9.8290004005
  H         7.6725502461       10.4630137620       11.0052901820
  H         7.4825628485       10.7356934301        9.1540631437
  H        10.5663512924       12.2820919905       10.3699004183
  H         9.2261821644       12.5088771289        9.3133237595
  H         8.8616250079       12.1318337501       11.0551194290
  H         9.8871023637        4.7123408916        6.7341847891
  H        10.7163660941        6.1421734331        6.3469055995
  H        12.0593384575        9.2119320619       11.8910449947
  H        11.9020912924       11.0540064221        9.2402937254
  C        14.4830737047       10.2115605960        5.2142783540
  H        20.1891405953        9.5688165234        7.5078323650
  H         9.5919173654        5.5814449961        9.9664917075
  H        14.9610982538        9.7288180545        4.3259664128
  H        13.3565678784       10.3057991615        5.1305484670
  H        14.8778279804       11.2461880604        5.1876198504
  H         9.9093306407        9.9317596606       10.7042700756
      57
 i =      992, time =      496.000, E =      -287.9518817909
  C        17.2319546052        9.8211808315        5.8023823075
  C        16.3128031621        9.6619201686        6.8443576966
  C        16.8127336589        9.5337109432        8.1399073424
  C        18.2273512115        9.4874771070        8.3836254813
  C        19.1281939790        9.6894446159        7.3225237020
  C        18.6124102989        9.8040672612        6.0831599362
  C        15.9188310235        9.4267924671        9.2571446858
  C        14.4594317512        9.5244966462        9.0166805279
  C        14.0083341434       10.1241834624        7.7088076036
  C        14.8626238397        9.5683721936        6.5327846200
  C        13.5750331380        8.9655818515        9.9521760448
  C        12.0504182194        9.1092467753        9.8446039217
  C        11.6441250568       10.0933127284        8.7870731541
  C        12.4495637056       10.0170941759        7.4768292588
  C        11.3303189125        7.6633381696        9.6767471963
  C        10.4929368592        7.5069979691        8.5309556512
  C         9.6318805288        8.5493491555        8.1388216340
  C        10.1281735964        9.9975485043        8.6364799227
  N         9.4562090579       10.4620127956        9.9202649896
  C         9.5387447953       11.9195566562       10.1942792048
  O        11.5419149709        9.5968317723       11.1382196100
  O        11.5051588718        6.7948290597       10.5394700374
  C        10.1344153587        6.0912943039        8.2436345598
  O         9.3604535280        5.3349342678        9.0367389592
  O         8.5524703480        8.4874430525        7.5354788773
  O        13.9905166696        8.4267180619       11.1035528435
  O        14.5417476122        8.1884476491        6.5328837684
  O        16.3295754360        9.1116326974       10.4186396520
  O        18.7143300357        9.3001659507        9.5891618584
  N        10.4480859602        5.5035241838        7.0978121944
  C         7.9887675216       10.2115543574        9.9946228137
  H        16.8487554423        9.9508922247        4.8143973105
  H        19.2775094255        9.8197003932        5.2338456029
  H         9.8116464479       10.6541539929        7.8312931290
  H        15.3259958211        7.6949425997        6.2011277437
  H        14.2075651898       11.1692873417        7.7717053943
  H        12.0818588965       10.6453068046        6.6825231418
  H        12.3015837265        9.0054748077        7.0391168143
  H        17.8859207778        9.1356340740       10.2595837341
  H        14.9769779580        8.5947466363       11.1243206946
  H         7.7965238570        9.1356769969        9.8357319490
  H         7.6625241799       10.4811809643       11.0074596805
  H         7.4849889882       10.7279175114        9.1620179119
  H        10.5642973242       12.2906167395       10.3609970940
  H         9.2217639291       12.5030579602        9.3171218845
  H         8.8623068711       12.1268927070       11.0523148634
  H         9.9055123083        4.7187558648        6.7465252398
  H        10.7315645348        6.1350678261        6.3453739233
  H        12.0740564290        9.2126521712       11.8926945236
  H        11.9067215654       11.0501307840        9.2400751312
  C        14.4818751475       10.2121073538        5.2105822477
  H        20.1868855264        9.5725461675        7.5150747061
  H         9.5940076851        5.5745638002        9.9601214171
  H        14.9544917837        9.7253719194        4.3347205110
  H        13.3686024321       10.3011998487        5.1239499040
  H        14.8773871580       11.2229379406        5.1840138622
  H         9.9016445425        9.9138909201       10.7029542898
      57
 i =      993, time =      496.500, E =      -287.9504958480
  C        17.2310531096        9.8210474321        5.8012656139
  C        16.3140475454        9.6604220234        6.8442353543
  C        16.8123204709        9.5348306623        8.1354388308
  C        18.2240949324        9.4847021608        8.3819882710
  C        19.1309401233        9.6898426739        7.3221296024
  C        18.6148967841        9.8065849862        6.0770704397
  C        15.9201634087        9.4266909614        9.2584175560
  C        14.4605996498        9.5238969201        9.0184228558
  C        14.0095197003       10.1251263361        7.7106892184
  C        14.8633700213        9.5703402031        6.5328956041
  C        13.5725729951        8.9667924667        9.9529872095
  C        12.0505221030        9.1110898268        9.8464222004
  C        11.6426574773       10.0964362533        8.7866276373
  C        12.4502458532       10.0161815984        7.4756233735
  C        11.3313361752        7.6640361494        9.6779885504
  C        10.4932141442        7.5028115266        8.5339640254
  C         9.6297411749        8.5523863419        8.1375245829
  C        10.1333795991        9.9994686934        8.6369912854
  N         9.4585775393       10.4619989929        9.9179140438
  C         9.5345825968       11.9192558555       10.1923713374
  O        11.5445694361        9.5962571829       11.1408155420
  O        11.5028931244        6.7961775521       10.5351457760
  C        10.1333737045        6.0915854150        8.2446227503
  O         9.3612157495        5.3355777557        9.0364502495
  O         8.5506019195        8.4898486783        7.5349213315
  O        13.9915120900        8.4268459301       11.1048499376
  O        14.5410557841        8.1890220338        6.5348966578
  O        16.3311382372        9.1078302344       10.4152210085
  O        18.7103855313        9.2991715929        9.5917284422
  N        10.4494077858        5.5038015938        7.0961933406
  C         7.9875175493       10.2056975440        9.9956831737
  H        16.8439262364        9.9543136335        4.8068925647
  H        19.2693589466        9.8262645199        5.2362462601
  H         9.8172425847       10.6465805934        7.8428073911
  H        15.3372007592        7.6926718992        6.2047071868
  H        14.2007852889       11.1798151590        7.7688763601
  H        12.0740357630       10.6313685920        6.6733518696
  H        12.3032531737        8.9981310949        7.0269996320
  H        17.8704885748        9.1367914097       10.2535677474
  H        14.9905585841        8.5965567663       11.1325698939
  H         7.8058423218        9.1329745473        9.8427944939
  H         7.6519009336       10.4999387689       11.0088151269
  H         7.4874456606       10.7204143181        9.1711901364
  H        10.5618120967       12.2980490750       10.3530065601
  H         9.2162608842       12.4962446670        9.3210152384
  H         8.8645902838       12.1222238230       11.0484672310
  H         9.9241041898        4.7239784345        6.7599383057
  H        10.7478197876        6.1278531693        6.3442003951
  H        12.0880557008        9.2135511439       11.8919922968
  H        11.9111262963       11.0473589493        9.2399386366
  C        14.4805559008       10.2127526748        5.2067767625
  H        20.1849686988        9.5767997748        7.5224703010
  H         9.5957655175        5.5681525569        9.9544025750
  H        14.9463015630        9.7214532565        4.3443960506
  H        13.3829426553       10.2956237315        5.1164858033
  H        14.8769834540       11.2008061267        5.1805043054
  H         9.8947112707        9.8970168640       10.7012123551
      57
 i =      994, time =      497.000, E =      -287.9470490895
  C        17.2301181591        9.8208827253        5.8003287245
  C        16.3155106679        9.6591297410        6.8438308176
  C        16.8119930021        9.5359604255        8.1312393498
  C        18.2208029261        9.4820371268        8.3802905678
  C        19.1336414286        9.6900855550        7.3219726355
  C        18.6172093026        9.8091085986        6.0707284011
  C        15.9211631612        9.4264734908        9.2594950063
  C        14.4616681059        9.5231523451        9.0202923441
  C        14.0104965628       10.1261296788        7.7125684950
  C        14.8639227250        9.5723199851        6.5330948130
  C        13.5702603803        8.9682301794        9.9536095985
  C        12.0507573015        9.1125007765        9.8484121513
  C        11.6412501210       10.0996721736        8.7861972656
  C        12.4510697341       10.0147193661        7.4744175156
  C        11.3325372716        7.6649667924        9.6792524557
  C        10.4935328260        7.4983913614        8.5365884738
  C         9.6275167849        8.5556145573        8.1365029336
  C        10.1385787458       10.0012410966        8.6373913294
  N         9.4607482791       10.4619456793        9.9156029492
  C         9.5306478324       11.9191745142       10.1905144791
  O        11.5473032448        9.5956355355       11.1435043938
  O        11.5006428840        6.7974568227       10.5308752788
  C        10.1324187386        6.0917967285        8.2458403092
  O         9.3619360194        5.3363128051        9.0360355145
  O         8.5487566426        8.4922673732        7.5343296723
  O        13.9924702249        8.4269848557       11.1061729284
  O        14.5404318504        8.1893027607        6.5368184806
  O        16.3327556933        9.1040080510       10.4119778537
  O        18.7063075404        9.2981071315        9.5945747362
  N        10.4507269020        5.5043897758        7.0945356459
  C         7.9861833204       10.1995985816        9.9967139542
  H        16.8398056571        9.9576543920        4.7984741508
  H        19.2627142066        9.8334133117        5.2371221205
  H         9.8215640217       10.6405862701        7.8531380427
  H        15.3462660661        7.6914376835        6.2089248475
  H        14.1950226047       11.1927744378        7.7660684811
  H        12.0659588211       10.6198106422        6.6642725360
  H        12.3050000073        8.9917882143        7.0160070616
  H        17.8577210055        9.1386621693       10.2446543669
  H        15.0044476276        8.5982995042       11.1407354751
  H         7.8150531290        9.1305492996        9.8501076931
  H         7.6411770555       10.5185938540       11.0087692559
  H         7.4895915627       10.7134917798        9.1808386710
  H        10.5587344781       12.3041781365       10.3460565606
  H         9.2095342959       12.4888253551        9.3244668222
  H         8.8681970037       12.1180010828       11.0439678901
  H         9.9416000868        4.7264279597        6.7734855981
  H        10.7648182638        6.1206706893        6.3434075312
  H        12.1009444015        9.2147261362       11.8887829628
  H        11.9152561865       11.0460339648        9.2399608276
  C        14.4791518484       10.2133611815        5.2029937769
  H        20.1837222220        9.5814822705        7.5298961739
  H         9.5973006231        5.5624891512        9.9500912987
  H        14.9370553344        9.7167263905        4.3541689063
  H        13.3982731383       10.2892952310        5.1082811158
  H        14.8772277390       11.1818467726        5.1770580814
  H         9.8886102812        9.8818698927       10.6988236137
      57
 i =      995, time =      497.500, E =      -287.9428264619
  C        17.2291507614        9.8206945689        5.7995022368
  C        16.3171728977        9.6580455557        6.8431113267
  C        16.8117462522        9.5370959439        8.1273385932
  C        18.2175089669        9.4794750232        8.3785255165
  C        19.1362521143        9.6901778500        7.3220133057
  C        18.6193107140        9.8116436052        6.0642275445
  C        15.9218152065        9.4261455766        9.2603311893
  C        14.4626356823        9.5222723320        9.0222905737
  C        14.0112748728       10.1272665452        7.7144428910
  C        14.8642766052        9.5743158002        6.5333799564
  C        13.5681203651        8.9698934397        9.9540668551
  C        12.0511166759        9.1134951674        9.8505717652
  C        11.6399315079       10.1029976770        8.7857786838
  C        12.4520209141       10.0126748691        7.4731728459
  C        11.3339077043        7.6661613795        9.6805012016
  C        10.4938643033        7.4937893803        8.5387982254
  C         9.6252321044        8.5589992344        8.1357752412
  C        10.1437803235       10.0028263347        8.6377319814
  N         9.4627219527       10.4618226237        9.9133562657
  C         9.5269780179       11.9192793223       10.1887071863
  O        11.5501292862        9.5949616986       11.1462997426
  O        11.4984110256        6.7986434551       10.5266751721
  C        10.1315882263        6.0919187435        8.2472757298
  O         9.3625919133        5.3371258961        9.0354583838
  O         8.5469277431        8.4947250239        7.5337043355
  O        13.9934433017        8.4271487661       11.1075311634
  O        14.5399105598        8.1892751607        6.5386468269
  O        16.3344399498        9.1001385479       10.4089176403
  O        18.7020554660        9.2969667068        9.5976875543
  N        10.4521097121        5.5053930065        7.0929042132
  C         7.9847870934       10.1932805605        9.9977967079
  H        16.8366045996        9.9608299592        4.7897820581
  H        19.2582006544        9.8412198778        5.2356616541
  H         9.8243443021       10.6368068214        7.8615149452
  H        15.3526372575        7.6915712471        6.2140319798
  H        14.1901663130       11.2073624648        7.7632941081
  H        12.0577617013       10.6105524355        6.6554446347
  H        12.3069009725        8.9867916816        7.0064748239
  H        17.8476605920        9.1411798779       10.2330651391
  H        15.0177363859        8.5998986716       11.1486054037
  H         7.8240109325        9.1279804958        9.8577216774
  H         7.6306167018       10.5368274769       11.0068597718
  H         7.4911264118       10.7073077928        9.1903750530
  H        10.5549196554       12.3089789820       10.3401018827
  H         9.2013563460       12.4810607051        9.3270283521
  H         8.8728246240       12.1143111988       11.0392148775
  H         9.9572074849        4.7247206118        6.7865638699
  H        10.7825686666        6.1135059730        6.3429861331
  H        12.1127297940        9.2162095488       11.8830889802
  H        11.9191399370       11.0463569585        9.2401817401
  C        14.4776854340       10.2138199661        5.1992927901
  H        20.1833893826        9.5865881884        7.5373781143
  H         9.5987341410        5.5576825465        9.9476910835
  H        14.9271657980        9.7107513269        4.3633733964
  H        13.4133710544       10.2823479191        5.0993052886
  H        14.8787100774       11.1675506855        5.1735617157
  H         9.8832924212        9.8687945578       10.6955863864
      57
 i =      996, time =      498.000, E =      -287.9394901443
  C        17.2281598146        9.8204919864        5.7987194058
  C        16.3190055652        9.6571768418        6.8420512348
  C        16.8115760437        9.5382285544        8.1237807470
  C        18.2142616182        9.4770210954        8.3766943885
  C        19.1387208269        9.6901226671        7.3222115824
  C        18.6211673540        9.8141835783        6.0576755292
  C        15.9221023054        9.4257114984        9.2608846565
  C        14.4634960600        9.5212714429        9.0244066359
  C        14.0118617332       10.1286103786        7.7163019014
  C        14.8644245600        9.5763229818        6.5337483091
  C        13.5661870577        8.9717719591        9.9543829573
  C        12.0515909299        9.1140855424        9.8528881413
  C        11.6387393041       10.1063814809        8.7853745183
  C        12.4530787724       10.0100411407        7.4718548129
  C        11.3354266173        7.6676447195        9.6816899104
  C        10.4941821145        7.4890788161        8.5405566806
  C         9.6229204689        8.5624921135        8.1353608804
  C        10.1489629993       10.0041897884        8.6380484912
  N         9.4644885062       10.4616044184        9.9112044017
  C         9.5236232541       11.9195358610       10.1869464641
  O        11.5530417172        9.5942384156       11.1491919620
  O        11.4962115351        6.7997087663       10.5225823438
  C        10.1309222286        6.0919425591        8.2489084466
  O         9.3631611500        5.3380026377        9.0346994448
  O         8.5451171773        8.4972328200        7.5330489350
  O        13.9944709184        8.4273502354       11.1089271368
  O        14.5395140525        8.1889341937        6.5403765362
  O        16.3361939229        9.0962134282       10.4060584806
  O        18.6976150279        9.2957502528        9.6010359822
  N        10.4535962695        5.5068857933        7.0913589019
  C         7.9833574302       10.1867956577        9.9989978907
  H        16.8345305018        9.9637415380        4.7814663966
  H        19.2563124220        9.8497256352        5.2312445021
  H         9.8253693665       10.6357518771        7.8672969429
  H        15.3559712692        7.6932442708        6.2201505616
  H        14.1861185780       11.2226347341        7.7605805244
  H        12.0496616831       10.6034829941        6.6471583516
  H        12.3090027486        8.9833874121        6.9987147327
  H        17.8403234950        9.1442428405       10.2191803483
  H        15.0295910212        8.6012904738       11.1559344001
  H         7.8325305924        9.1248417515        9.8656450593
  H         7.6205016035       10.5542484438       11.0027494596
  H         7.4917601822       10.7020255858        9.1991845031
  H        10.5503127667       12.3124360464       10.3351197759
  H         9.1915644194       12.4732232772        9.3282904779
  H         8.8781070065       12.1112627152       11.0346856955
  H         9.9703433268        4.7178371026        6.7986889719
  H        10.8009973573        6.1063675001        6.3429266745
  H        12.1234785492        9.2179472030       11.8751310771
  H        11.9227695037       11.0484343570        9.2405993934
  C        14.4762032253       10.2140410668        5.1957493419
  H        20.1841411912        9.5920979715        7.5449000578
  H         9.6001360138        5.5538142148        9.9475087197
  H        14.9171021677        9.7031196986        4.3713225892
  H        13.4268343159       10.2749562463        5.0895581627
  H        14.8819020917       11.1591369319        5.1699127520
  H         9.8787555880        9.8581401987       10.6913813826
      57
 i =      997, time =      498.500, E =      -287.9382076346
  C        17.2271599635        9.8202840237        5.7979165584
  C        16.3209763855        9.6565302780        6.8406326024
  C        16.8114771414        9.5393495444        8.1206060550
  C        18.2111113476        9.4746822131        8.3748008981
  C        19.1410038560        9.6899230832        7.3225271533
  C        18.6227649422        9.8167203546        6.0511605437
  C        15.9220115211        9.4251735013        9.2611249983
  C        14.4642420609        9.5201669083        9.0266238854
  C        14.0122644705       10.1302305085        7.7181339029
  C        14.8643606556        9.5783351580        6.5341971344
  C        13.5644934787        8.9738515179        9.9545843359
  C        12.0521693631        9.1142881588        9.8553444015
  C        11.6377144826       10.1097966353        8.7849919134
  C        12.4542203114       10.0068318647        7.4704321203
  C        11.3370707936        7.6694367487        9.6827721658
  C        10.4944631918        7.4843379879        8.5418355466
  C         9.6206157841        8.5660434520        8.1352736631
  C        10.1540909448       10.0053152119        8.6383530128
  N         9.4660358506       10.4612716930        9.9091736504
  C         9.5206259328       11.9199103963       10.1852196537
  O        11.5560262548        9.5934738504       11.1521589350
  O        11.4940603660        6.8006237046       10.5186375214
  C        10.1304574574        6.0918618374        8.2507120115
  O         9.3636264356        5.3389302886        9.0337591735
  O         8.5433293260        8.4997979094        7.5323683042
  O        13.9955820904        8.4276006214       11.1103612680
  O        14.5392485732        8.1882869156        6.5420073304
  O        16.3380173360        9.0922298048       10.4034154260
  O        18.6929862965        9.2944601949        9.6045802264
  N        10.4551943918        5.5088934174        7.0899407627
  C         7.9819219481       10.1802010406       10.0003663231
  H        16.8337483196        9.9662969778        4.7741069441
  H        19.2572986231        9.8589562098        5.2235630226
  H         9.8245427250       10.6376933913        7.8701179820
  H        15.3561900442        7.6964569300        6.2272882443
  H        14.1827828511       11.2376417943        7.7579626102
  H        12.0419138556       10.5984340959        6.6397669068
  H        12.3113282432        8.9816884368        6.9929611063
  H        17.8356217763        9.1477201600       10.2035103854
  H        15.0393351929        8.6024310332       11.1624886801
  H         7.8404301970        9.1207336097        9.8738752965
  H         7.6110814988       10.5704827543       10.9962509912
  H         7.4912564212       10.6977514567        9.2067167034
  H        10.5449458491       12.3145745655       10.3310785541
  H         9.1800592977       12.4655414640        9.3279469863
  H         8.8836508016       12.1089601772       11.0308863538
  H         9.9808545359        4.7054180697        6.8096326211
  H        10.8200073465        6.0992626981        6.3432155897
  H        12.1333678409        9.2198078220       11.8653141116
  H        11.9261130912       11.0522565033        9.2411650055
  C        14.4747720473       10.2139806212        5.1924333287
  H        20.1860458215        9.5979947482        7.5524252627
  H         9.6015180655        5.5509062291        9.9495783773
  H        14.9073168784        9.6934900681        4.3774182927
  H        13.4372757281       10.2673044224        5.0790463410
  H        14.8870447365       11.1572342740        5.1660117878
  H         9.8750208968        9.8501806419       10.6861774157
      57
 i =      998, time =      499.000, E =      -287.9391817642
  C        17.2261699818        9.8200787545        5.7970347643
  C        16.3230547292        9.6561099411        6.8388432347
  C        16.8114425583        9.5404528054        8.1178418749
  C        18.2081020965        9.4724612559        8.3728466598
  C        19.1430722924        9.6895818848        7.3229213327
  C        18.6241162314        9.8192507763        6.0447299778
  C        15.9215356912        9.4245303971        9.2610345464
  C        14.4648675878        9.5189760071        9.0289252140
  C        14.0124911349       10.1321895384        7.7199304304
  C        14.8640805094        9.5803491710        6.5347245653
  C        13.5630667816        8.9761189799        9.9546993519
  C        12.0528413011        9.1141237910        9.8579255940
  C        11.6368980102       10.1132285661        8.7846412155
  C        12.4554242243       10.0030726255        7.4688771485
  C        11.3388185906        7.6715547704        9.6837040470
  C        10.4946891372        7.4796383551        8.5426169548
  C         9.6183462202        8.5696106194        8.1355218472
  C        10.1591237544       10.0062115040        8.6386308501
  N         9.4673535488       10.4608114509        9.9072804850
  C         9.5180087466       11.9203734030       10.1835008606
  O        11.5590678606        9.5926792924       11.1551744926
  O        11.4919695800        6.8013633390       10.5148736748
  C        10.1302259849        6.0916722975        8.2526604449
  O         9.3639766029        5.3399005760        9.0326557745
  O         8.5415667957        8.5024306051        7.5316669984
  O        13.9967974962        8.4279102907       11.1118347953
  O        14.5391030496        8.1873513004        6.5435479979
  O        16.3399108323        9.0881811447       10.4009934153
  O        18.6881764925        9.2930993626        9.6082783853
  N        10.4568807122        5.5113859836        7.0886675887
  C         7.9805014046       10.1735414704       10.0019308929
  H        16.8343637204        9.9684232193        4.7681590831
  H        19.2611148116        9.8689318084        5.2126749284
  H         9.8219147018       10.6426185508        7.8699552191
  H        15.3534935293        7.7010426015        6.2353559960
  H        14.1800640663       11.2515377174        7.7554777814
  H        12.0347736347       10.5951925073        6.6336306608
  H        12.3138819837        8.9816654362        6.9893497614
  H        17.8333165346        9.1514595441       10.1866611224
  H        15.0464831802        8.6032971064       11.1680737555
  H         7.8475574916        9.1153194826        9.8824218352
  H         7.6025448931       10.5852307556       10.9873230108
  H         7.4894637938       10.6944918242        9.2125565884
  H        10.5389285733       12.3154684121       10.3279264026
  H         9.1667967727       12.4581569596        9.3258375423
  H         8.8890826301       12.1074886864       11.0282956961
  H         9.9890844837        4.6878713535        6.8194621423
  H        10.8395252954        6.0921864371        6.3438346558
  H        12.1427011451        9.2215967939       11.8541830929
  H        11.9291232239       11.0577068115        9.2417859599
  C        14.4734699187       10.2136465293        5.1893931497
  H        20.1890598786        9.6042769342        7.5599090029
  H         9.6028336612        5.5489141351        9.9536494194
  H        14.8981767037        9.6816217571        4.3812415082
  H        13.4435320911       10.2595577100        5.0677707247
  H        14.8940856220       11.1617384221        5.1617585441
  H         9.8721249428        9.8450804020       10.6800280064
      57
 i =      999, time =      499.500, E =      -287.9415311047
  C        17.2252259699        9.8198856492        5.7960342996
  C        16.3251844282        9.6559224298        6.8367017137
  C        16.8114637748        9.5415202153        8.1155377451
  C        18.2053106512        9.4703863691        8.3708582231
  C        19.1448853545        9.6891066028        7.3233526328
  C        18.6252424969        9.8217436090        6.0384763015
  C        15.9206816099        9.4237862114        9.2606108490
  C        14.4653591738        9.5177318436        9.0312625411
  C        14.0125472224       10.1345124008        7.7216623336
  C        14.8635855737        9.5823377503        6.5353223331
  C        13.5619462019        8.9785318361        9.9547562368
  C        12.0535874117        9.1136202624        9.8605842342
  C        11.6363402978       10.1166283661        8.7843396452
  C        12.4566562464        9.9988500577        7.4671902187
  C        11.3406271363        7.6739831837        9.6844340708
  C        10.4948433673        7.4751061302        8.5428861917
  C         9.6161638386        8.5731112949        8.1361025109
  C        10.1639499054       10.0069003654        8.6388379510
  N         9.4684154890       10.4602242867        9.9055560013
  C         9.5158048025       11.9208954622       10.1817763874
  O        11.5621115934        9.5918787500       11.1581707277
  O        11.4899740211        6.8018986540       10.5113628203
  C        10.1302564571        6.0913751574        8.2546990565
  O         9.3642022448        5.3408950837        9.0314380873
  O         8.5398539365        8.5051087147        7.5309588493
  O        13.9981135300        8.4282843812       11.1133299369
  O        14.5390508897        8.1861689357        6.5449958787
  O        16.3418501027        9.0841115602       10.3988187795
  O        18.6832671113        9.2916899345        9.6120355994
  N        10.4585846343        5.5142497620        7.0875544642
  C         7.9791267065       10.1669359779       10.0036759129
  H        16.8364040173        9.9700433764        4.7640052199
  H        19.2673751993        9.8795232932        5.1991480939
  H         9.8177232573       10.6501631277        7.8671283138
  H        15.3483992540        7.7066105693        6.2440646936
  H        14.1779086575       11.2634474000        7.7531982064
  H        12.0285717113       10.5935629874        6.6291601051
  H        12.3166162769        8.9831451828        6.9879595542
  H        17.8330164929        9.1552392430       10.1695533650
  H        15.0506404530        8.6038703969       11.1724717238
  H         7.8537028999        9.1084415631        9.8911945090
  H         7.5951255030       10.5980883713       10.9761941077
  H         7.4863652856       10.6921731101        9.2163875469
  H        10.5325266514       12.3152288534       10.3256320444
  H         9.1519797678       12.4512098342        9.3220046741
  H         8.8940163423       12.1069216570       11.0273435295
  H         9.9956730254        4.6665427548        6.8283472174
  H        10.8592435087        6.0852107920        6.3447651048
  H        12.1517613833        9.2230508279       11.8425299755
  H        11.9317010392       11.0645010284        9.2423256003
  C        14.4723897814       10.2130972300        5.1866888773
  H        20.1929884639        9.6108713096        7.5671970230
  H         9.6039724157        5.5477663730        9.9591814908
  H        14.8900448487        9.6675842745        4.3825636693
  H        13.4447810453       10.2519561585        5.0558956881
  H        14.9025827772       11.1717775631        5.1571134442
  H         9.8701589038        9.8429473027       10.6731595724
      57
 i =     1000, time =      500.000, E =      -287.9429540555
  C        17.2243564535        9.8197101324        5.7948751682
  C        16.3273364478        9.6559666857        6.8342131230
  C        16.8115297324        9.5425489679        8.1136969169
  C        18.2027709025        9.4684560231        8.3688387867
  C        19.1464405779        9.6885011492        7.3237871215
  C        18.6262014807        9.8242025228        6.0323836628
  C        15.9194582896        9.4229343656        9.2598629559
  C        14.4657116909        9.5164532408        9.0336147116
  C        14.0124409214       10.1372324515        7.7233244404
  C        14.8628762727        9.5842996314        6.5359884642
  C        13.5611472668        8.9810752240        9.9547844332
  C        12.0543968537        9.1128071046        9.8633048100
  C        11.6360791260       10.1199963239        8.7841014719
  C        12.4579005666        9.9942160851        7.4653638084
  C        11.3424761965        7.6767250663        9.6849276419
  C        10.4949169870        7.4708048323        8.5426484639
  C         9.6140878510        8.5765125219        8.1370093826
  C        10.1685141939       10.0074334029        8.6389141020
  N         9.4692121998       10.4595131206        9.9039987598
  C         9.5139905696       11.9214602020       10.1800066207
  O        11.5651406045        9.5910874715       11.1611166253
  O        11.4880786019        6.8022157714       10.5081228628
  C        10.1305691662        6.0909713011        8.2567960502
  O         9.3643026419        5.3419091749        9.0301520166
  O         8.5381930937        8.5078423232        7.5302495196
  O        13.9995327625        8.4287302892       11.1148467443
  O        14.5390470764        8.1847803965        6.5463741217
  O        16.3438325904        9.0800153684       10.3968795203
  O        18.6782964714        9.2902400933        9.6157955135
  N        10.4602436097        5.5173681677        7.0865898895
  C         7.9778030839       10.1604099504       10.0055790433
  H        16.8398318434        9.9711322531        4.7617919269
  H        19.2755092101        9.8906952527        5.1837131644
  H         9.8123017793       10.6597906986        7.8622238650
  H        15.3416594850        7.7126746963        6.2531362278
  H        14.1762406949       11.2728432071        7.7511675114
  H        12.0235194037       10.5933103680        6.6266317335
  H        12.3194951859        8.9858135258        6.9887235877
  H        17.8341012207        9.1588650024       10.1529904248
  H        15.0516761549        8.6041559888       11.1755876857
  H         7.8587805050        9.1000195571        9.9002177387
  H         7.5888862409       10.6089228995       10.9631311302
  H         7.4820412719       10.6905561059        9.2181516863
  H        10.5260002493       12.3140189488       10.3241093422
  H         9.1357326453       12.4446562179        9.3166437838
  H         8.8982281173       12.1072760560       11.0282915121
  H        10.0015684003        4.6430161292        6.8366885613
  H        10.8791098670        6.0783113682        6.3460073560
  H        12.1609987343        9.2239110062       11.8310493081
  H        11.9337774990       11.0723486174        9.2426313506
  C        14.4715900487       10.2124157838        5.1843125104
  H        20.1975780886        9.6177857302        7.5742130930
  H         9.6048096988        5.5473351482        9.9655247835
  H        14.8830292384        9.6514911629        4.3814721186
  H        13.4408485535       10.2446155339        5.0434894034
  H        14.9119532321       11.1860136660        5.1519966609
  H         9.8691979869        9.8437066933       10.6658140127
      57
 i =     1001, time =      500.500, E =      -287.9442090486
  C        17.2235957675        9.8195563717        5.7935298802
  C        16.3294804133        9.6562408075        6.8313924259
  C        16.8116275586        9.5435359845        8.1123166549
  C        18.2005164562        9.4666704801        8.3667964329
  C        19.1477420221        9.6877704679        7.3241927637
  C        18.6270601300        9.8266303966        6.0264283620
  C        15.9178826245        9.4219665426        9.2588105670
  C        14.4659189765        9.5151609955        9.0359558316
  C        14.0121791126       10.1403646321        7.7249101994
  C        14.8619552390        9.5862308886        6.5367199228
  C        13.5606825162        8.9837308441        9.9548124162
  C        12.0552585353        9.1117162608        9.8660681142
  C        11.6361506070       10.1233317287        8.7839417596
  C        12.4591440336        9.9892373320        7.4634052479
  C        11.3443444580        7.6797727638        9.6851547931
  C        10.4949049043        7.4668007610        8.5419173588
  C         9.6121368010        8.5797806782        8.1382294004
  C        10.1727509362       10.0078714355        8.6387879690
  N         9.4697312940       10.4586891059        9.9026020430
  C         9.5125236383       11.9220579049       10.1781550341
  O        11.5681368667        9.5903208118       11.1639801681
  O        11.4862876645        6.8023052638       10.5051706404
  C        10.1311775312        6.0904639651        8.2589154021
  O         9.3642806039        5.3429373448        9.0288501898
  O         8.5365909879        8.5106376685        7.5295463821
  O        14.0010479479        8.4292535668       11.1163824474
  O        14.5390327444        8.1832357553        6.5477084880
  O        16.3458508612        9.0758934554       10.3951603827
  O        18.6733257891        9.2887633313        9.6194891098
  N        10.4617931973        5.5206099218        7.0857610050
  C         7.9765311168       10.1539862880       10.0075920564
  H        16.8445428833        9.9716862387        4.7615141052
  H        19.2848063471        9.9023696091        5.1672883372
  H         9.8060667104       10.6708187563        7.8559831714
  H        15.3342521242        7.7186209905        6.2622119323
  H        14.1750019683       11.2793540244        7.7494344739
  H        12.0198007703       10.5942221294        6.6262597599
  H        12.3224606072        8.9892279671        6.9914901787
  H        17.8357616562        9.1621240962       10.1378652804
  H        15.0495995571        8.6041657206       11.1773717419
  H         7.8627263813        9.0901333098        9.9095114506
  H         7.5838395947       10.6176672084       10.9485448560
  H         7.4766809810       10.6892975700        9.2179480886
  H        10.5196714056       12.3120297362       10.3232656016
  H         9.1182782100       12.4383900225        9.3101042533
  H         8.9016034750       12.1085303775       11.0312384321
  H        10.0077187045        4.6190458799        6.8448717076
  H        10.8990522676        6.0714675080        6.3475763378
  H        12.1708424002        9.2239316233       11.8204167932
  H        11.9352781207       11.0809096924        9.2425400069
  C        14.4711010597       10.2116928635        5.1822318594
  H        20.2025039215        9.6250188296        7.5808581758
  H         9.6052066950        5.5474861818        9.9719552041
  H        14.8771169722        9.6336575969        4.3782923329
  H        13.4321401594       10.2376373397        5.0306938434
  H        14.9214893618       11.2028471438        5.1463485354
  H         9.8693465060        9.8471844036       10.6583274253
      57
 i =     1002, time =      501.000, E =      -287.9437107253
  C        17.2229831168        9.8194271088        5.7919850114
  C        16.3315847088        9.6567412298        6.8282659576
  C        16.8117422811        9.5444778485        8.1113871309
  C        18.1985791804        9.4650313801        8.3647451444
  C        19.1487985690        9.6869214318        7.3245387878
  C        18.6278873858        9.8290285911        6.0205890500
  C        15.9159805158        9.4208738782        9.2574826973
  C        14.4659749211        9.5138778952        9.0382555473
  C        14.0117680929       10.1439031219        7.7264118197
  C        14.8608285983        9.5881248129        6.5375119248
  C        13.5605600971        8.9864765075        9.9548669394
  C        12.0561609750        9.1103830193        9.8688510381
  C        11.6365863080       10.1266304760        8.7838749179
  C        12.4603766411        9.9839958963        7.4613381118
  C        11.3462093892        7.6831055254        9.6850920760
  C        10.4948060585        7.4631621273        8.5407146703
  C         9.6103279747        8.5828816288        8.1397426317
  C        10.1765891689       10.0082777936        8.6383870203
  N         9.4699584934       10.4577715906        9.9013539420
  C         9.5113436021       11.9226842108       10.1761932987
  O        11.5710849121        9.5895915456       11.1667329111
  O        11.4846047951        6.8021633723       10.5025201284
  C        10.1320895975        6.0898585017        8.2610164774
  O         9.3641403514        5.3439722604        9.0275861304
  O         8.5350563977        8.5134966359        7.5288585607
  O        14.0026413247        8.4298573585       11.1179313074
  O        14.5389395459        8.1815922945        6.5490254484
  O        16.3478929709        9.0717535669       10.3936431741
  O        18.6684342451        9.2872785997        9.6230373960
  N        10.4631760689        5.5238459301        7.0850577255
  C         7.9753089349       10.1476841992       10.0096439188
  H        16.8503636494        9.9717257228        4.7630074124
  H        19.2944984306        9.9144286075        5.1508655617
  H         9.7994754991       10.6824968009        7.8492051155
  H        15.3273101933        7.7237560875        6.2708828896
  H        14.1741500193       11.2827790278        7.7480507053
  H        12.0175607713       10.5961100397        6.6281751671
  H        12.3254329264        8.9928234987        6.9960195156
  H        17.8370405377        9.1647966732       10.1251063721
  H        15.0445748493        8.6039191894       11.1778271627
  H         7.8655014169        9.0790236816        9.9190868251
  H         7.5799424958       10.6243313087       10.9329868149
  H         7.4705655533       10.6879748680        9.2160088050
  H        10.5139014365       12.3094734998       10.3229994392
  H         9.0999361492       12.4322671688        9.3028584028
  H         8.9041500593       12.1106190357       11.0360949987
  H        10.0149475657        4.5963241659        6.8532042195
  H        10.9189632936        6.0646561662        6.3495122994
  H        12.1816279809        9.2229238207       11.8112090183
  H        11.9361331161       11.0898171368        9.2418922822
  C        14.4709196774       10.2110103207        5.1803934845
  H        20.2073975526        9.6325547582        7.5870172180
  H         9.6050323719        5.5480934265        9.9777667837
  H        14.8721924389        9.6145861590        4.3735514629
  H        13.4195879486       10.2311134144        5.0177315708
  H        14.9304597554       11.2206226320        5.1401339581
  H         9.8707321863        9.8531041324       10.6511203925
      57
 i =     1003, time =      501.500, E =      -287.9415267190
  C        17.2225553493        9.8193222685        5.7902238342
  C        16.3336396479        9.6574687138        6.8248356080
  C        16.8118583432        9.5453811263        8.1108821977
  C        18.1969681786        9.4635237153        8.3626832081
  C        19.1496326569        9.6859535927        7.3247984547
  C        18.6287571699        9.8314226751        6.0147907090
  C        15.9137652115        9.4196350954        9.2559012672
  C        14.4658738505        9.5126144308        9.0405046891
  C        14.0112086686       10.1478608646        7.7278365997
  C        14.8594933119        9.5899926518        6.5383663324
  C        13.5607825208        8.9893164969        9.9549738062
  C        12.0571027013        9.1088307097        9.8716573642
  C        11.6374172573       10.1299194801        8.7839131398
  C        12.4616053674        9.9785293171        7.4591788195
  C        11.3480680253        7.6867263329        9.6847221874
  C        10.4946214721        7.4599187853        8.5390575728
  C         9.6086582713        8.5858146210        8.1415386022
  C        10.1799987188       10.0087166333        8.6376398932
  N         9.4698799406       10.4567766561        9.9002250126
  C         9.5103639977       11.9233457011       10.1740828227
  O        11.5740080620        9.5888993833       11.1693841168
  O        11.4830158496        6.8017905680       10.5001530905
  C        10.1333165811        6.0891562513        8.2630765673
  O         9.3638862912        5.3450154558        9.0263967240
  O         8.5335817775        8.5164481646        7.5281894093
  O        14.0043018523        8.4305491200       11.1195017197
  O        14.5386962001        8.1798912268        6.5503638216
  O        16.3499646440        9.0675647922       10.3922913004
  O        18.6636547513        9.2857919588        9.6263968299
  N        10.4643617215        5.5269956819        7.0844667260
  C         7.9741213801       10.1414489495       10.0116689207
  H        16.8571224505        9.9712944087        4.7659713939
  H        19.3039414048        9.9268575820        5.1352318502
  H         9.7929122875       10.6942082455        7.8425851522
  H        15.3219181168        7.7274415659        6.2788327829
  H        14.1736491924       11.2831246421        7.7470546692
  H        12.0168784654       10.5988356629        6.6324432547
  H        12.3283466395        8.9959728143        7.0020467569
  H        17.8369404587        9.1667005243       10.1154630632
  H        15.0368676555        8.6034423882       11.1770127140
  H         7.8671182009        9.0669457033        9.9290488576
  H         7.5770562680       10.6290739898       10.9169607082
  H         7.4639697554       10.6861061934        9.2126324078
  H        10.5089996286       12.3065423066       10.3231985651
  H         9.0809014482       12.4260669017        9.2953731849
  H         8.9060162650       12.1134592269       11.0426482991
  H        10.0239724486        4.5760796885        6.8619810889
  H        10.9389183981        6.0577779418        6.3519034596
  H        12.1936514980        9.2207797326       11.8037378052
  H        11.9362936872       11.0988003302        9.2405369030
  C        14.4710120873       10.2104240148        5.1787098560
  H        20.2119315604        9.6404444672        7.5926335243
  H         9.6041727325        5.5490569273        9.9823973124
  H        14.8680193712        9.5947098710        4.3678549657
  H        13.4043462310       10.2250605162        5.0047513465
  H        14.9382833678       11.2379855315        5.1332732545
  H         9.8735194146        9.8611707253       10.6446014918
      57
 i =     1004, time =      502.000, E =      -287.9383504786
  C        17.2223571518        9.8192412738        5.7882510437
  C        16.3356218946        9.6584209600        6.8211297616
  C        16.8119576228        9.5462462625        8.1107773782
  C        18.1957031168        9.4621437722        8.3606284920
  C        19.1502593904        9.6848732036        7.3249419952
  C        18.6297308723        9.8338214530        6.0090083319
  C        15.9112673079        9.4182349765        9.2540996223
  C        14.4656096334        9.5113904484        9.0426766733
  C        14.0105025451       10.1522113278        7.7291814278
  C        14.8579555800        9.5918317293        6.5392783818
  C        13.5613499725        8.9922358807        9.9551569762
  C        12.0580772933        9.1070923917        9.8744712555
  C        11.6386671335       10.1331996311        8.7840672176
  C        12.4628334454        9.9729155229        7.4569698003
  C        11.3499055072        7.6906068850        9.6840338689
  C        10.4943554295        7.4571251204        8.5369749704
  C         9.6071349925        8.5885591942        8.1435931021
  C        10.1829268146       10.0092427021        8.6364864579
  N         9.4694779161       10.4557303637        9.8991916720
  C         9.5094987518       11.9240478609       10.1718085765
  O        11.5769216429        9.5882416206       11.1719364112
  O        11.4815171526        6.8011931091       10.4980651470
  C        10.1348601961        6.0883637491        8.2650575520
  O         9.3635237832        5.3460601565        9.0253205183
  O         8.5321718961        8.5195003911        7.5275480740
  O        14.0059977632        8.4313305634       11.1210904080
  O        14.5382397304        8.1781787097        6.5517491097
  O        16.3520553276        9.0633270092       10.3910771738
  O        18.6590453789        9.2843184578        9.6295065702
  N        10.4653233674        5.5299766548        7.0839837762
  C         7.9729632453       10.1352583068       10.0135776134
  H        16.8645613169        9.9704556970        4.7699583024
  H        19.3124994027        9.9395515919        5.1211903052
  H         9.7867718781       10.7053184672        7.8367776620
  H        15.3190640885        7.7291026305        6.2857482829
  H        14.1734864477       11.2805375297        7.7464958557
  H        12.0178087419       10.6022819728        6.6390377106
  H        12.3311043348        8.9979545737        7.0092274318
  H        17.8345431554        9.1676635686       10.1096406111
  H        15.0269343089        8.6027738706       11.1750299597
  H         7.8675870286        9.0543193345        9.9394328664
  H         7.5750198738       10.6320800670       10.9011630561
  H         7.4572337604       10.6832039005        9.2081698238
  H        10.5052917720       12.3034365694       10.3237441486
  H         9.0615273651       12.4196203174        9.2881867596
  H         8.9074242319       12.1169246439       11.0505138491
  H        10.0352784189        4.5594153911        6.8713461989
  H        10.9588467596        6.0507741908        6.3548522106
  H        12.2069439496        9.2175099276       11.7981726495
  H        11.9357208408       11.1075537948        9.2383474792
  C        14.4713268062       10.2099730754        5.1770986415
  H        20.2157616079        9.6486789093        7.5976092505
  H         9.6025375808        5.5503000072        9.9853655301
  H        14.8643630913        9.5746575221        4.3618936753
  H        13.3878141592       10.2195365829        4.9920260698
  H        14.9444126376       11.2536599074        5.1257432890
  H         9.8778810312        9.8710030720       10.6392626235
      57
 i =     1005, time =      502.500, E =      -287.9351646214
  C        17.2224357616        9.8191829961        5.7861043298
  C        16.3374879213        9.6595836743        6.8172237890
  C        16.8120196518        9.5470649815        8.1110414170
  C        18.1948111134        9.4609014966        8.3586273338
  C        19.1506870263        9.6837003262        7.3249377471
  C        18.6308491023        9.8362067123        6.0032926247
  C        15.9085507382        9.4166742419        9.2521333910
  C        14.4651807618        9.5102391783        9.0447206917
  C        14.0096584403       10.1568611624        7.7304291525
  C        14.8562418132        9.5936188039        6.5402313883
  C        13.5622497079        8.9951867208        9.9554365943
  C        12.0590689834        9.1052223077        9.8772457666
  C        11.6403367051       10.1364315530        8.7843428162
  C        12.4640551186        9.9672951617        7.4547874729
  C        11.3516880976        7.6946661394        9.6830320241
  C        10.4940177739        7.4548605164        8.5345273244
  C         9.6057791458        8.5910683696        8.1458529519
  C        10.1852994081       10.0098953536        8.6348940937
  N         9.4687412402       10.4546716013        9.8982409461
  C         9.5086695769       11.9247901060       10.1693918971
  O        11.5798223729        9.5876144680       11.1743778523
  O        11.4801206426        6.8003911503       10.4962680409
  C        10.1366975549        6.0874992779        8.2668980842
  O         9.3630638391        5.3470864978        9.0243982953
  O         8.5308470088        8.5226260871        7.5269515379
  O        14.0076677434        8.4321922983       11.1226754423
  O        14.5375332597        8.1765063433        6.5531832481
  O        16.3541296206        9.0590866930       10.3899849502
  O        18.6546936719        9.2828853425        9.6322880434
  N        10.4660384875        5.5326964906        7.0836125771
  C         7.9718448154       10.1291478512       10.0152576278
  H        16.8722984640        9.9693031368        4.7743490446
  H        19.3195571492        9.9522646968        5.1095504653
  H         9.7814591396       10.7151671624        7.8323744635
  H        15.3194106103        7.7283730893        6.2913738319
  H        14.1736653266       11.2753910773        7.7464264262
  H        12.0203401314       10.6063222880        6.6477591489
  H        12.3335756834        8.9980201866        7.0171057473
  H        17.8292389538        9.1675629352       10.1081412840
  H        15.0155335819        8.6019768384       11.1720540382
  H         7.8669380135        9.0417555786        9.9501492857
  H         7.5736475188       10.6335775448       10.8865098439
  H         7.4507686022       10.6788383565        9.2030327227
  H        10.5030740771       12.3003685468       10.3244974261
  H         9.0423897781       12.4128624030        9.2818923908
  H         8.9086449219       12.1208252175       11.0591132948
  H        10.0490345218        4.5472892395        6.8812531694
  H        10.9784544887        6.0436605233        6.3584475348
  H        12.2211709044        9.2132886116       11.7945171352
  H        11.9344093389       11.1157217588        9.2352570746
  C        14.4717976376       10.2096803439        5.1754946118
  H        20.2185484002        9.6571475461        7.6018056759
  H         9.6000890900        5.5517605029        9.9863248628
  H        14.8610250108        9.5552878176        4.3564146357
  H        13.3715765539       10.2146531244        4.9799748532
  H        14.9483603534       11.2664459255        5.1176213127
  H         9.8839276682        9.8820850572       10.6356347362
      57
 i =     1006, time =      503.000, E =      -287.9329171639
  C        17.2228311376        9.8191449503        5.7838360373
  C        16.3391956137        9.6609359154        6.8132068953
  C        16.8120240915        9.5478292532        8.1116301047
  C        18.1943069403        9.4598048585        8.3567336160
  C        19.1509247564        9.6824600472        7.3247566846
  C        18.6321359900        9.8385556348        5.9977151910
  C        15.9056911433        9.4149602187        9.2500633054
  C        14.4645916852        9.5091936856        9.0465856377
  C        14.0086879543       10.1616868473        7.7315632983
  C        14.8543870961        9.5953287993        6.5412047559
  C        13.5634554392        8.9981156504        9.9558285952
  C        12.0600617308        9.1032810132        9.8799309099
  C        11.6424068744       10.1395669173        8.7847391438
  C        12.4652665601        9.9618106070        7.4527160808
  C        11.3533819823        7.6988055844        9.6817367843
  C        10.4936224213        7.4531916166        8.5317905654
  C         9.6046074922        8.5932996109        8.1482537608
  C        10.1870617591       10.0106992978        8.6328570895
  N         9.4676701262       10.4536383819        9.8973634471
  C         9.5078062368       11.9255705590       10.1668703544
  O        11.5827138360        9.5870075785       11.1767054252
  O        11.4788374028        6.7994157283       10.4947648873
  C        10.1387923627        6.0865856226        8.2685378136
  O         9.3625202350        5.3480724274        9.0236577395
  O         8.5296282652        8.5257902303        7.5264172093
  O        14.0092384751        8.4331196764       11.1242317513
  O        14.5365757081        8.1749083856        6.5546539436
  O        16.3561481404        9.0548977352       10.3889986034
  O        18.6506595899        9.2815157589        9.6346854794
  N        10.4665013492        5.5350868705        7.0833574753
  C         7.9707806088       10.1231545775       10.0166049871
  H        16.8799154533        9.9679510736        4.7784313628
  H        19.3246562598        9.9647383665        5.1009169281
  H         9.7772977502       10.7232229467        7.8297991197
  H        15.3230538644        7.7252410202        6.2956449997
  H        14.1741991430       11.2683019083        7.7468849751
  H        12.0243736548       10.6108436629        6.6582639604
  H        12.3356411484        8.9955384623        7.0252139125
  H        17.8209084071        9.1663718438       10.1110483813
  H        15.0036475972        8.6011367969       11.1683218146
  H         7.8652430604        9.0298806019        9.9610726908
  H         7.5727195659       10.6338646558       10.8738956156
  H         7.4449568866       10.6726736440        9.1976260098
  H        10.5025116270       12.2975150455       10.3253016009
  H         9.0240726022       12.4057948587        9.2770074460
  H         8.9099736977       12.1249459051       11.0677960367
  H        10.0651683368        4.5402589058        6.8915567838
  H        10.9974183926        6.0364679532        6.3627717810
  H        12.2357687270        9.2084189738       11.7925584506
  H        11.9323993765       11.1230110576        9.2312614757
  C        14.4723529499       10.2095483602        5.1738422444
  H        20.2200390352        9.6657132660        7.6051118306
  H         9.5968436724        5.5534014821        9.9851509209
  H        14.8578322180        9.5374293016        4.3520907178
  H        13.3570882507       10.2105096136        4.9690017179
  H        14.9498077682       11.2754435634        5.1090218847
  H         9.8916886495        9.8938871626       10.6341410471
      57
 i =     1007, time =      503.500, E =      -287.9320827157
  C        17.2235830740        9.8191232773        5.7814575460
  C        16.3407416578        9.6624812985        6.8090903402
  C        16.8119517714        9.5485476547        8.1125036261
  C        18.1941839008        9.4588368005        8.3549661895
  C        19.1509852094        9.6811542631        7.3243682171
  C        18.6336267793        9.8408916961        5.9922464789
  C        15.9027092680        9.4130691973        9.2479061658
  C        14.4638393195        9.5082636097        9.0482614324
  C        14.0075834438       10.1666449225        7.7325924429
  C        14.8523927618        9.5969723509        6.5421958714
  C        13.5649563154        9.0010287730        9.9563537249
  C        12.0610614058        9.1012907500        9.8825330194
  C        11.6448862177       10.1426166694        8.7852581654
  C        12.4664910409        9.9564762507        7.4507966696
  C        11.3549904120        7.7030037748        9.6801523770
  C        10.4931773142        7.4521367815        8.5287932917
  C         9.6036083957        8.5952627532        8.1507745602
  C        10.1882153198       10.0116818577        8.6303502307
  N         9.4662535048       10.4526409832        9.8965393409
  C         9.5068362235       11.9264024026       10.1642395226
  O        11.5856649540        9.5863936136       11.1789706557
  O        11.4776514086        6.7982838911       10.4935199026
  C        10.1411415601        6.0856302546        8.2699534269
  O         9.3618977141        5.3490153874        9.0230973396
  O         8.5285111256        8.5290198959        7.5259509955
  O        14.0106621013        8.4341139988       11.1257655664
  O        14.5353814556        8.1733656061        6.5561669903
  O        16.3581129560        9.0507267318       10.3880830197
  O        18.6468869703        9.2801986938        9.6367174910
  N        10.4667301719        5.5371546886        7.0832183404
  C         7.9697653629       10.1171913769       10.0175616077
  H        16.8871560598        9.9664920430        4.7815644936
  H        19.3276142013        9.9769834978        5.0954933581
  H         9.7744319161       10.7292698328        7.8292463291
  H        15.3295908367        7.7199790835        6.2987749739
  H        14.1751251844       11.2599355731        7.7479075247
  H        12.0298242782       10.6158509042        6.6703209854
  H        12.3372498097        8.9900346005        7.0333047060
  H        17.8097674565        9.1641304195       10.1180991321
  H        14.9921641660        8.6003398247       11.1640249646
  H         7.8625678286        9.0190220629        9.9722823559
  H         7.5719988529       10.6332622510       10.8638419410
  H         7.4400020838       10.6643525756        9.1921949749
  H        10.5036070266       12.2949417515       10.3260031420
  H         9.0067428033       12.3983403442        9.2738336566
  H         8.9117177190       12.1291548353       11.0760969680
  H        10.0837499334        4.5383424858        6.9022540106
  H        11.0158052280        6.0290942201        6.3679829061
  H        12.2503363393        9.2031790751       11.7919055039
  H        11.9297288360       11.1293623125        9.2263302493
  C        14.4729354234       10.2095612247        5.1720659107
  H        20.2201138068        9.6744041104        7.6075179911
  H         9.5927964870        5.5552495491        9.9819139471
  H        14.8545912160        9.5214462901        4.3493782095
  H        13.3452539829       10.2071040129        4.9592373719
  H        14.9486245481       11.2802422943        5.0999007381
  H         9.9012584801        9.9061878458       10.6350059181
      57
 i =     1008, time =      504.000, E =      -287.9326932686
  C        17.2247302581        9.8191147984        5.7789791951
  C        16.3421206734        9.6642247811        6.8048891466
  C        16.8117832166        9.5492275723        8.1136236356
  C        18.1944355071        9.4579825800        8.3533518297
  C        19.1508734199        9.6797859506        7.3237386486
  C        18.6353458795        9.8432337014        5.9868775536
  C        15.8996270912        9.4109784104        9.2456750737
  C        14.4629214070        9.5074605729        9.0497340969
  C        14.0063352009       10.1716753121        7.7335229953
  C        14.8502616083        9.5985575379        6.5432000562
  C        13.5667402983        9.0039287422        9.9570332497
  C        12.0620746218        9.0992750096        9.8850551161
  C        11.6477786098       10.1455814133        8.7858996735
  C        12.4677520638        9.9512931537        7.4490714550
  C        11.3565150132        7.7072314619        9.6782854835
  C        10.4926910199        7.4517187729        8.5255666583
  C         9.6027722012        8.5969647924        8.1533909011
  C        10.1887628840       10.0128608523        8.6273586058
  N         9.4644843283       10.4516825672        9.8957620288
  C         9.5057046661       11.9272978982       10.1615017021
  O        11.5887444576        9.5857439225       11.1812232846
  O        11.4765498561        6.7970154814       10.4924989296
  C        10.1437387179        6.0846432623        8.2711183767
  O         9.3612010574        5.3499103317        9.0227072322
  O         8.5274940147        8.5323385312        7.5255603756
  O        14.0118830127        8.4351752917       11.1272810824
  O        14.5339880100        8.1718448104        6.5577184878
  O        16.3600236239        9.0465474026       10.3872083762
  O        18.6433033575        9.2789207894        9.6384115418
  N        10.4667490049        5.5389217401        7.0831993374
  C         7.9687964516       10.1111813638       10.0180820481
  H        16.8937793382        9.9650115435        4.7831375341
  H        19.3283571673        9.9890131850        5.0933554352
  H         9.7729497171       10.7331807979        7.8307961101
  H        15.3382249253        7.7130884621        6.3010891981
  H        14.1765032724       11.2510907329        7.7495329685
  H        12.0365800503       10.6213818782        6.6836447516
  H        12.3383729950        8.9812383413        7.0412132943
  H        17.7963855377        9.1609278825       10.1287942376
  H        14.9820706436        8.5996838593       11.1593557549
  H         7.8589770270        9.0094568816        9.9838383484
  H         7.5712876440       10.6320376504       10.8567753058
  H         7.4360653507       10.6535794692        9.1869253138
  H        10.5062514270       12.2926684350       10.3264326159
  H         8.9905528054       12.3904859056        9.2725921856
  H         8.9141523523       12.1333278910       11.0835830787
  H        10.1047358948        4.5413091272        6.9132840502
  H        11.0336577554        6.0214595697        6.3742351316
  H        12.2643999264        9.1978704446       11.7921425121
  H        11.9264565324       11.1347729105        9.2204661088
  C        14.4734935318       10.2096946151        5.1701045830
  H        20.2187228484        9.6832359891        7.6090214023
  H         9.5879659187        5.5573662844        9.9768415047
  H        14.8511641106        9.5076504910        4.3486343055
  H        13.3367830012       10.2044409351        4.9508001549
  H        14.9447557246       11.2805993350        5.0902194216
  H         9.9126553344        9.9188692359       10.6383077552
      57
 i =     1009, time =      504.500, E =      -287.9345168121
  C        17.2262898993        9.8191177494        5.7764385090
  C        16.3433086404        9.6661477904        6.8006775929
  C        16.8115020915        9.5498666389        8.1149363078
  C        18.1950485119        9.4572397959        8.3519439960
  C        19.1505897742        9.6783776469        7.3228414077
  C        18.6372822919        9.8455648727        5.9816894083
  C        15.8965088987        9.4086956127        9.2434093281
  C        14.4618504465        9.5068075827        9.0509683081
  C        14.0049496345       10.1766365468        7.7343480042
  C        14.8480269868        9.6000699673        6.5441972621
  C        13.5687680821        9.0067765510        9.9578794331
  C        12.0630953927        9.0972857680        9.8874645190
  C        11.6510413770       10.1484131258        8.7866517371
  C        12.4690556381        9.9463121138        7.4476028225
  C        11.3579364357        7.7113964375        9.6761719059
  C        10.4921795894        7.4519642729        8.5221871226
  C         9.6021001101        8.5983901031        8.1560403699
  C        10.1887074260       10.0142274525        8.6239213264
  N         9.4623879503       10.4507706440        9.8950494564
  C         9.5043913579       11.9282552821       10.1587014660
  O        11.5919764284        9.5850392763       11.1834788524
  O        11.4755365898        6.7956501378       10.4916807187
  C        10.1465384519        6.0836504751        8.2719918745
  O         9.3604445083        5.3507387023        9.0224722269
  O         8.5265906977        8.5357218066        7.5252588137
  O        14.0128291822        8.4362887564       11.1287611226
  O        14.5324665806        8.1703246836        6.5592777487
  O        16.3618531133        9.0423858015       10.3863614697
  O        18.6398747242        9.2776841760        9.6397795565
  N        10.4665891332        5.5404058737        7.0833083936
  C         7.9678842450       10.1051405811       10.0181349060
  H        16.8994977631        9.9635987368        4.7826243755
  H        19.3269305113       10.0006920288        5.0944495786
  H         9.7728898807       10.7348860552        7.8343764061
  H        15.3477924460        7.7053115097        6.3029473882
  H        14.1783906641       11.2427936138        7.7517757589
  H        12.0444035634       10.6274251638        6.6977143141
  H        12.3390003476        8.9692771930        7.0487685661
  H        17.7817384600        9.1569346054       10.1423029024
  H        14.9744907332        8.5992740918       11.1545597160
  H         7.8545906046        9.0015091539        9.9956289217
  H         7.5704593339       10.6303935350       10.8530475773
  H         7.4333052896       10.6402854640        9.1820080953
  H        10.5101800064       12.2907001574       10.3263996271
  H         8.9758310450       12.3823906639        9.2734167057
  H         8.9174710335       12.1372978621       11.0897824924
  H        10.1276784345        4.5485644383        6.9243843053
  H        11.0507787963        6.0136154252        6.3815781874
  H        12.2772917282        9.1928577907       11.7928694569
  H        11.9227111291       11.1392354407        9.2137904213
  C        14.4739736529       10.2099138102        5.1679394742
  H        20.2159205302        9.6920972954        7.6096161607
  H         9.5824640574        5.5598187078        9.9704001345
  H        14.8475157786        9.4964541345        4.3501074497
  H        13.3322822340       10.2025582803        4.9438947259
  H        14.9382940679       11.2764682733        5.0800730440
  H         9.9256348386        9.9317536445       10.6438907203
      57
 i =     1010, time =      505.000, E =      -287.9371048647
  C        17.2282553916        9.8191320850        5.7738722461
  C        16.3442821287        9.6682205538        6.7965469980
  C        16.8110973619        9.5504604849        8.1163790860
  C        18.1959956241        9.4566070924        8.3507995139
  C        19.1501337330        9.6769586413        7.3216591025
  C        18.6394004201        9.8478559852        5.9767942608
  C        15.8934308162        9.4062437977        9.2411530029
  C        14.4606490414        9.5063267622        9.0519287863
  C        14.0034416853       10.1813640265        7.7350593292
  C        14.8457341350        9.6014905992        6.5451625233
  C        13.5709849489        9.0095217588        9.9588979937
  C        12.0641146635        9.0953823789        9.8897209042
  C        11.6546044264       10.1510486492        8.7874942357
  C        12.4704004372        9.9415767189        7.4464474755
  C        11.3592322824        7.7153889109        9.6738639242
  C        10.4916619464        7.4528808029        8.5187496687
  C         9.6015921496        8.5995252092        8.1586473653
  C        10.1880740405       10.0157524316        8.6201141315
  N         9.4600140568       10.4499073234        9.8944339685
  C         9.5029043135       11.9292648103       10.1558986998
  O        11.5953627212        9.5842669976       11.1857380154
  O        11.4746184034        6.7942362101       10.4910420735
  C        10.1494759009        6.0826840258        8.2725381231
  O         9.3596471937        5.3514791945        9.0223653020
  O         8.5258170501        8.5391287177        7.5250591403
  O        14.0134410466        8.4374353152       11.1301837046
  O        14.5309001677        8.1687879876        6.5608063727
  O        16.3635693198        9.0382877249       10.3855367766
  O        18.6365765732        9.2764943899        9.6408373993
  N        10.4662931534        5.5416478090        7.0835534715
  C         7.9670396219       10.0991227420       10.0177239684
  H        16.9040902465        9.9623201958        4.7797248615
  H        19.3235683218       10.0118722230        5.0984816527
  H         9.7741859512       10.7344762070        7.8397224903
  H        15.3570158727        7.6974740281        6.3047153063
  H        14.1808327043       11.2361181570        7.7546238430
  H        12.0529792092       10.6339509085        6.7119042773
  H        12.3391657160        8.9546840195        7.0558788826
  H        17.7669398016        9.1523688684       10.1575940743
  H        14.9703719011        8.5991883715       11.1498778039
  H         7.8495681587        8.9953962754       10.0074811761
  H         7.5694730326       10.6284387711       10.8527384723
  H         7.4318028946       10.6245937143        9.1775729369
  H        10.5149866781       12.2890056871       10.3257145581
  H         8.9628694957       12.3743117379        9.2762794182
  H         8.9217739560       12.1409064886       11.0943154220
  H        10.1518834856        4.5590346006        6.9352045525
  H        11.0669364749        6.0056799949        6.3899797422
  H        12.2883806008        9.1884770990       11.7937381428
  H        11.9186685268       11.1428142229        9.2065042757
  C        14.4743274618       10.2101730886        5.1655810308
  H        20.2118884095        9.7008380982        7.6093324690
  H         9.5764626525        5.5626895073        9.9632588727
  H        14.8436867873        9.4881507527        4.3538653782
  H        13.3320662184       10.2014778312        4.9386849400
  H        14.9295137828       11.2681308067        5.0696019945
  H         9.9397566197        9.9447093028       10.6513431183
      57
 i =     1011, time =      505.500, E =      -287.9399035929
  C        17.2306235323        9.8191600687        5.7712727134
  C        16.3450352493        9.6704340738        6.7925381510
  C        16.8105586653        9.5510120760        8.1179049598
  C        18.1972495156        9.4560742653        8.3499556680
  C        19.1494981509        9.6755420355        7.3201680707
  C        18.6416726765        9.8501012895        5.9722549390
  C        15.8904301536        9.4036238536        9.2389192842
  C        14.4593313641        9.5060301585        9.0525979191
  C        14.0018132577       10.1857575093        7.7356594463
  C        14.8434034103        9.6028188674        6.5460819632
  C        13.5733564219        9.0121468414        9.9601026701
  C        12.0651361542        9.0935998245        9.8918130982
  C        11.6584265892       10.1534539070        8.7884123760
  C        12.4717972922        9.9370525063        7.4456350912
  C        11.3603981994        7.7191486641        9.6713931294
  C        10.4911510716        7.4544668916        8.5153112661
  C         9.6012388431        8.6003780633        8.1611664099
  C        10.1869020173       10.0174093391        8.6159903690
  N         9.4573991072       10.4490782499        9.8939485389
  C         9.5012556415       11.9303231750       10.1531224420
  O        11.5989313249        9.5834110637       11.1880194486
  O        11.4737900503        6.7928068414       10.4905487728
  C        10.1525131410        6.0817663874        8.2727386052
  O         9.3588209417        5.3521206922        9.0223484725
  O         8.5251781090        8.5425551233        7.5249693329
  O        14.0136934864        8.4386110746       11.1315450700
  O        14.5293480205        8.1672044085        6.5622859681
  O        16.3651628994        9.0342475342       10.3847240540
  O        18.6333512435        9.2753430391        9.6416176007
  N        10.4659082738        5.5427307373        7.0839453773
  C         7.9662600237       10.0931264267       10.0168843777
  H        16.9074989034        9.9611916431        4.7743862980
  H        19.3186427987       10.0225778502        5.1049769309
  H         9.7766799486       10.7322075012        7.8464583544
  H        15.3648399782        7.6902491742        6.3067337787
  H        14.1838817609       11.2319397585        7.7580781728
  H        12.0620640191       10.6409946396        6.7257461825
  H        12.3389460038        8.9381286038        7.0626245800
  H        17.7528457374        9.1474047399       10.1737812462
  H        14.9702355070        8.5994510292       11.1454567749
  H         7.8440283691        8.9911134963       10.0193507324
  H         7.5683644974       10.6261478190       10.8556256902
  H         7.4315289307       10.6065843768        9.1736113215
  H        10.5202403200       12.2875040223       10.3241932849
  H         8.9517018485       12.3664673540        9.2810259311
  H         8.9271214772       12.1440697423       11.0969974282
  H        10.1768071464        4.5713311932        6.9454946153
  H        11.0821291897        5.9977186335        6.3994412394
  H        12.2973057084        9.1849364274       11.7945025923
  H        11.9144812243       11.1456936672        9.1987674914
  C        14.4745188852       10.2104204796        5.1630337470
  H        20.2068655625        9.7094119447        7.6082335584
  H         9.5700908164        5.5661105960        9.9561194303
  H        14.8397333420        9.4827588982        4.3598401484
  H        13.3361286473       10.2011825536        4.9352000233
  H        14.9187419365       11.2560906790        5.0588230723
  H         9.9546237087        9.9578183552       10.6601536067
      57
 i =     1012, time =      506.000, E =      -287.9422841952
  C        17.2333914591        9.8192064394        5.7686028757
  C        16.3455686665        9.6727906834        6.7886686115
  C        16.8098765030        9.5515268502        8.1194766722
  C        18.1987852655        9.4556291311        8.3494422245
  C        19.1486688977        9.6741331346        7.3183400257
  C        18.6440707882        9.8523028760        5.9681219339
  C        15.8875255989        9.4008256145        9.2367059992
  C        14.4579072478        9.5059268620        9.0529631281
  C        14.0000614370       10.1897553434        7.7361542713
  C        14.8410430665        9.6040616599        6.5469461644
  C        13.5758598048        9.0146472446        9.9615135945
  C        12.0661695636        9.0919623870        9.8937410746
  C        11.6624815216       10.1556037349        8.7893940763
  C        12.4732609422        9.9326703037        7.4451836712
  C        11.3614367659        7.7226369740        9.6687795839
  C        10.4906570379        7.4567227172        8.5119103495
  C         9.6010285416        8.6009641506        8.1635653031
  C        10.1852345232       10.0191682749        8.6115958581
  N         9.4545725079       10.4482624617        9.8936288011
  C         9.4994638422       11.9314274750       10.1503873205
  O        11.6027171369        9.5824561939       11.1903448998
  O        11.4730423559        6.7913873788       10.4901645431
  C        10.1556248742        6.0809165801        8.2725816877
  O         9.3579744063        5.3526561331        9.0223801760
  O         8.5246758303        8.5460130609        7.5249960872
  O        14.0135904037        8.4398219884       11.1328491864
  O        14.5278489285        8.1655434463        6.5637093508
  O        16.3666334488        9.0302387879       10.3839137141
  O        18.6301373136        9.2742172199        9.6421522613
  N        10.4654823575        5.5437640049        7.0844984443
  C         7.9655372867       10.0871326610       10.0156716921
  H        16.9097751645        9.9601889236        4.7667732094
  H        19.3126352935       10.0329268693        5.1133317148
  H         9.7801459883       10.7284566714        7.8541061380
  H        15.3704573032        7.6841505870        6.3092796523
  H        14.1875765199       11.2309042873        7.7621468798
  H        12.0714669347       10.6486079765        6.7388707841
  H        12.3384398438        8.9203699700        7.0691700534
  H        17.7400781990        9.1421773363       10.1901236575
  H        14.9741821601        8.6000262156       11.1413793474
  H         7.8380641626        8.9885173762       10.0312511376
  H         7.5672372646       10.6233786923       10.8612940699
  H         7.4323848062       10.5863296807        9.1700150479
  H        10.5255139857       12.2860956016       10.3216523263
  H         8.9422264520       12.3590822217        9.2874101938
  H         8.9335302559       12.1467479787       11.0977766735
  H        10.2019735664        4.5837987519        6.9550437241
  H        11.0964615794        5.9897933206        6.4099670109
  H        12.3038835031        9.1823483249       11.7950301251
  H        11.9102913547       11.1481215916        9.1907223869
  C        14.4745185102       10.2105962079        5.1603068177
  H        20.2011307955        9.7178201023        7.6063924456
  H         9.5634494926        5.5702462382        9.9496823446
  H        14.8357462895        9.4801395980        4.3678608283
  H        13.3442475289       10.2016412350        4.9334070314
  H        14.9063626436       11.2410386920        5.0476817418
  H         9.9698500667        9.9712530528       10.6697663054
      57
 i =     1013, time =      506.500, E =      -287.9436814479
  C        17.2365396453        9.8192777966        5.7658193386
  C        16.3458832053        9.6752868473        6.7849645983
  C        16.8090462107        9.5520081474        8.1210549640
  C        18.2005712538        9.4552622078        8.3492875423
  C        19.1476307297        9.6727405656        7.3161538100
  C        18.6465490759        9.8544526503        5.9644689586
  C        15.8847407908        9.3978480096        9.2345140313
  C        14.4563923001        9.5060256692        9.0530111875
  C        13.9981928900       10.1933065232        7.7365484504
  C        14.8386675720        9.6052226668        6.5477429240
  C        13.5784664850        9.0170106035        9.9631474662
  C        12.0672223908        9.0904981034        9.8954990932
  C        11.6667291016       10.1574636196        8.7904235010
  C        12.4747985605        9.9283714889        7.4451078506
  C        11.3623477675        7.7258067479        9.6660503824
  C        10.4901911781        7.4596396148        8.5085920182
  C         9.6009505866        8.6012988488        8.1658060151
  C        10.1831257289       10.0209830865        8.6070005703
  N         9.4515744192       10.4474419021        9.8935130514
  C         9.4975633185       11.9325661615       10.1477145828
  O        11.6067335882        9.5813945734       11.1927224423
  O        11.4723689507        6.7900062994       10.4898557480
  C        10.1587750241        6.0801573639        8.2720626786
  O         9.3571200208        5.3530783589        9.0224198754
  O         8.5243142625        8.5495038790        7.5251457501
  O        14.0131623160        8.4410744796       11.1340965232
  O        14.5264313060        8.1637885343        6.5650691407
  O        16.3679758227        9.0262469528       10.3831028438
  O        18.6268946748        9.2731090373        9.6424656439
  N        10.4650629619        5.5448662104        7.0852262554
  C         7.9648658609       10.0811500395       10.0141631139
  H        16.9110401180        9.9592623203        4.7572766505
  H        19.3061588438       10.0430462988        5.1227862711
  H         9.7842758519       10.7237328849        7.8620409409
  H        15.3732804409        7.6795685457        6.3125423586
  H        14.1919006979       11.2333734540        7.7668161897
  H        12.0809921419       10.6567820735        6.7509235807
  H        12.3377580094        8.9022954725        7.0756758494
  H        17.7291279021        9.1368181635       10.2059227666
  H        14.9818986755        8.6008180364       11.1377042685
  H         7.8317848029        8.9873719785       10.0431622210
  H         7.5662487182       10.6199197098       10.8691675273
  H         7.4342111814       10.5640236893        9.1666103512
  H        10.5303772507       12.2846866970       10.3179235344
  H         8.9343022881       12.3524436542        9.2950702881
  H         8.9409365315       12.1489197366       11.0967090454
  H        10.2268371766        4.5945270542        6.9636182861
  H        11.1100277937        5.9820287263        6.4214866805
  H        12.3080353039        9.1807583477       11.7952968072
  H        11.9062577953       11.1503659409        9.1825446504
  C        14.4743018541       10.2106299307        5.1574342962
  H        20.1950227422        9.7260443777        7.6038937557
  H         9.5566468678        5.5752523750        9.9446229674
  H        14.8318816498        9.4800434868        4.3776143994
  H        13.3559598820       10.2028113961        4.9332416672
  H        14.8928996741       11.2239497493        5.0361314767
  H         9.9849768124        9.9851336607       10.6795692690
      57
 i =     1014, time =      507.000, E =      -287.9437810630
  C        17.2400280195        9.8193816222        5.7628791630
  C        16.3459821043        9.6779107473        6.7814606548
  C        16.8080700998        9.5524573397        8.1225973879
  C        18.2025661081        9.4549662551        8.3495141109
  C        19.1463714160        9.6713766210        7.3136008954
  C        18.6490447907        9.8565322246        5.9613869579
  C        15.8821047020        9.3947017151        9.2323494432
  C        14.4548088235        9.5063330707        9.0527313181
  C        13.9962270045       10.1963783021        7.7368463529
  C        14.8362987960        9.6063028574        6.5484575826
  C        13.5811403161        9.0192169622        9.9650150446
  C        12.0682992284        9.0892375877        9.8970766414
  C        11.6711128067       10.1589934826        8.7914809312
  C        12.4764080354        9.9241171935        7.4454160907
  C        11.3631291326        7.7286048728        9.6632416468
  C        10.4897659210        7.4631925800        8.5054098127
  C         9.6009945048        8.6014000718        8.1678447100
  C        10.1806448776       10.0227908110        8.6023012911
  N         9.4484563305       10.4466041504        9.8936365441
  C         9.4956030936       11.9337179608       10.1451313038
  O        11.6109684606        9.5802274677       11.1951438406
  O        11.4717657188        6.7886949941       10.4895909923
  C        10.1619151193        6.0795146812        8.2711866435
  O         9.3562753683        5.3533818734        9.0224337341
  O         8.5240981078        8.5530166726        7.5254230623
  O        14.0124654077        8.4423737325       11.1352834718
  O        14.5251120517        8.1619394237        6.5663578689
  O        16.3691802630        9.0222713008       10.3822947411
  O        18.6236094315        9.2720159825        9.6425763821
  N        10.4646922720        5.5461480954        7.0861366864
  C         7.9642445783       10.0752137470       10.0124557321
  H        16.9114767007        9.9583447903        4.7464844524
  H        19.2999397610       10.0530673783        5.1324449991
  H         9.7886786605       10.7186784880        7.8694998402
  H        15.3729824630        7.6767481039        6.3166145127
  H        14.1967608311       11.2393347511        7.7720386812
  H        12.0904456707       10.6654175865        6.7615912989
  H        12.3370159345        8.8848525557        7.0822690481
  H        17.7203608817        9.1314590678       10.2205221252
  H        14.9926838948        8.6016816299       11.1344702267
  H         7.8253217560        8.9873466913       10.0550278667
  H         7.5655819814       10.6155350224       10.8785406803
  H         7.4367831693       10.5400055867        9.1631608463
  H        10.5344274960       12.2831998647       10.3128715223
  H         8.9277421895       12.3468886864        9.3035256935
  H         8.9491867030       12.1505857165       11.0939765269
  H        10.2508396143        4.6015890003        6.9709994190
  H        11.1229121919        5.9746109453        6.4338453776
  H        12.3098115204        9.1801354555       11.7953885213
  H        11.9025503732       11.1526937834        9.1744380456
  C        14.4738530396       10.2104426635        5.1544782845
  H        20.1889236680        9.7340454089        7.6008347880
  H         9.5497879856        5.5812486390        9.9414946201
  H        14.8283608760        9.4820824800        4.3886263899
  H        13.3705084985       10.2046306936        4.9345898241
  H        14.8790266346       11.2061071461        5.0241380917
  H         9.9994996366        9.9994893580       10.6889372598
      57
 i =     1015, time =      507.500, E =      -287.9426572874
  C        17.2438137040        9.8195256790        5.7597315861
  C        16.3458733396        9.6806552318        6.7781791471
  C        16.8069532910        9.5528764265        8.1240669628
  C        18.2047280870        9.4547343104        8.3501357927
  C        19.1448790916        9.6700497461        7.3106759186
  C        18.6514957430        9.8585255889        5.9589571276
  C        15.8796361239        9.3913935201        9.2302126448
  C        14.4531776408        9.5068530627        9.0521167490
  C        13.9941865550       10.1989764242        7.7370547358
  C        14.8339533027        9.6073067389        6.5490776809
  C        13.5838519867        9.0212521938        9.9671282456
  C        12.0694071276        9.0882053657        9.8984685729
  C        11.6755833015       10.1601609145        8.7925491709
  C        12.4780858491        9.9198722707        7.4461098580
  C        11.3637820884        7.7309907129        9.6603838108
  C        10.4893921931        7.4673546628        8.5024068362
  C         9.6011494760        8.6012905146        8.1696447490
  C        10.1778633108       10.0245243356        8.5975938216
  N         9.4452631341       10.4457396167        9.8940270843
  C         9.4936332234       11.9348583541       10.1426541135
  O        11.6154048701        9.5789599311       11.1975972331
  O        11.4712270695        6.7874798055       10.4893398214
  C        10.1650007926        6.0790133509        8.2699674807
  O         9.3554594022        5.3535666028        9.0224003136
  O         8.5240302416        8.5565468449        7.5258316464
  O        14.0115711390        8.4437285814       11.1364088019
  O        14.5238885176        8.1600034287        6.5675752515
  O        16.3702391400        9.0183042129       10.3814938152
  O        18.6202716030        9.2709349675        9.6425004966
  N        10.4643994703        5.5476937096        7.0872316994
  C         7.9636745355       10.0693500283       10.0106523741
  H        16.9113154198        9.9573579768        4.7350633527
  H        19.2947272763       10.0631673524        5.1413963978
  H         9.7929253141       10.7140080480        7.8756686867
  H        15.3695242260        7.6757569800        6.3215089693
  H        14.2020037084       11.2484072759        7.7777535320
  H        12.0996946771       10.6743514952        6.7706841354
  H        12.3363218283        8.8688822776        7.0890574756
  H        17.7139883754        9.1262054081       10.2333895656
  H        15.0056203540        8.6024524654       11.1316807485
  H         7.8187955218        8.9880288678       10.0668226373
  H         7.5654118949       10.6099881053       10.8886788262
  H         7.4398301880       10.5146316163        9.1593620705
  H        10.5373434433       12.2815742115       10.3063818174
  H         8.9222804231       12.3427503015        9.3122429481
  H         8.9580812573       12.1517807446       11.0898800427
  H        10.2736171552        4.6034458101        6.9770691287
  H        11.1352633458        5.9677397310        6.4468682066
  H        12.3094151628        9.1803634836       11.7954975043
  H        11.8993195987       11.1553542732        9.1665781162
  C        14.4731673017       10.2099518068        5.1515131093
  H        20.1831975580        9.7418057718        7.5973056462
  H         9.5429253832        5.5883201587        9.9406097782
  H        14.8254452514        9.4857283126        4.4003192719
  H        13.3868908185       10.2070216697        4.9372817931
  H        14.8654674966       11.1889599210        5.0116195577
  H        10.0129782091       10.0143152038       10.6973248890
      57
 i =     1016, time =      508.000, E =      -287.9406661582
  C        17.2478599815        9.8197175992        5.7563186327
  C        16.3455682590        9.6835223198        6.7751268371
  C        16.8057013307        9.5532684515        8.1254336519
  C        18.2070197584        9.4545599310        8.3511603460
  C        19.1431412872        9.6687629478        7.3073718444
  C        18.6538500614        9.8604233077        5.9572428280
  C        15.8773415285        9.3879202830        9.2280970232
  C        14.4515146988        9.5075889832        9.0511622449
  C        13.9920936142       10.2011411143        7.7371825154
  C        14.8316392477        9.6082431480        6.5495933770
  C        13.5865834381        9.0231101529        9.9695036294
  C        12.0705572104        9.0874194450        9.8996763985
  C        11.6801064960       10.1609432479        8.7936161271
  C        12.4798300882        9.9156040152        7.4471876008
  C        11.3643113727        7.7329376397        9.6574969222
  C        10.4890790936        7.4721068933        8.4996118120
  C         9.6014054767        8.6009960433        8.1711784326
  C        10.1748447953       10.0261197647        8.5929602001
  N         9.4420262615       10.4448410980        9.8947048839
  C         9.4916979114       11.9359623768       10.1402841788
  O        11.6200291742        9.5775983557       11.2000736363
  O        11.4707456483        6.7863804583       10.4890729500
  C        10.1679970501        6.0786769584        8.2684242362
  O         9.3546907800        5.3536384268        9.0223137257
  O         8.5241122065        8.5601009980        7.5263753537
  O        14.0105541713        8.4451520922       11.1374747181
  O        14.5227371829        8.1579923825        6.5687293531
  O        16.3711470650        9.0143262358       10.3807034342
  O        18.6168679303        9.2698608200        9.6422510216
  N        10.4641982629        5.5495390775        7.0885067347
  C         7.9631591087       10.0635652398       10.0088516009
  H        16.9108065838        9.9562211361        4.7236663317
  H        19.2912133505       10.0735611957        5.1488201419
  H         9.7965918246       10.7104398808        7.8797538843
  H        15.3631331962        7.6764929873        6.3271724449
  H        14.2074335658       11.2599347390        7.7838963117
  H        12.1086811287       10.6833657644        6.7781427650
  H        12.3357697467        8.8550541801        7.0961288541
  H        17.7101035976        9.1211307436       10.2441204971
  H        15.0197539865        8.6029727600       11.1293071984
  H         7.8123067223        8.9889579847       10.0785704605
  H         7.5658844395       10.6030609274       10.8988930198
  H         7.4430618788       10.4882052117        9.1548567582
  H        10.5389024788       12.2797673142       10.2983468042
  H         8.9175934705       12.3403395119        9.3206876693
  H         8.9674003576       12.1525707730       11.0848143776
  H        10.2950839848        4.5992784404        6.9818412747
  H        11.1472958282        5.9616091333        6.4603989299
  H        12.3071777839        9.1812520772       11.7959118220
  H        11.8966873969       11.1585543514        9.1590909576
  C        14.4722528433       10.2090772001        5.1486184105
  H        20.1781513298        9.7493366993        7.5933726008
  H         9.5360437433        5.5965166039        9.9419974418
  H        14.8234260134        9.4903441494        4.4120526424
  H        13.4039041339       10.2099007164        4.9411064195
  H        14.8529258812       11.1739814847        4.9984336705
  H        10.0250684238       10.0295899814       10.7043020597
      57
 i =     1017, time =      508.500, E =      -287.9382827868
  C        17.2521171971        9.8199635181        5.7525972245
  C        16.3450820062        9.6865080703        6.7723132652
  C        16.8043259130        9.5536351215        8.1266661221
  C        18.2093963682        9.4544386474        8.3525857283
  C        19.1411553090        9.6675213346        7.3036970469
  C        18.6560599667        9.8622140616        5.9562940951
  C        15.8752289438        9.3842868921        9.2260012572
  C        14.4498398198        9.5085407267        9.0498675446
  C        13.9899793322       10.2029242843        7.7372394639
  C        14.8293695409        9.6091194947        6.5499941097
  C        13.5893131682        9.0247816629        9.9721500640
  C        12.0717585419        9.0868969134        9.9007005100
  C        11.6846396738       10.1613229019        8.7946697661
  C        12.4816319310        9.9113075755        7.4486423575
  C        11.3647214883        7.7344194599        9.6546065101
  C        10.4888361296        7.4774156478        8.4970552992
  C         9.6017528800        8.6005460764        8.1724173322
  C        10.1716559976       10.0275140364        8.5884872247
  N         9.4387801334       10.4439086767        9.8956794890
  C         9.4898421680       11.9369999042       10.1380186977
  O        11.6248075034        9.5761572156       11.2025539213
  O        11.4703154577        6.7854169358       10.4887636479
  C        10.1708616440        6.0785307582        8.2665883269
  O         9.3539922943        5.3536086266        9.0221844591
  O         8.5243442562        8.5636775323        7.5270559955
  O        14.0094896694        8.4466529344       11.1384805986
  O        14.5216201672        8.1559334380        6.5698297467
  O        16.3718947895        9.0103283991       10.3799294250
  O        18.6134003331        9.2687922497        9.6418389816
  N        10.4640899289        5.5516499928        7.0899429121
  C         7.9627065743       10.0578758553       10.0071515793
  H        16.9102011982        9.9548646291        4.7129364129
  H        19.2899739727       10.0844149996        5.1540466325
  H         9.7992836686       10.7086382352        7.8810350838
  H        15.3543232035        7.6786895405        6.3334608350
  H        14.2127991023       11.2730334327        7.7903688545
  H        12.1173652881       10.6921422249        6.7839789255
  H        12.3354400262        8.8439257673        7.1035089655
  H        17.7087413700        9.1163072676       10.2523624099
  H        15.0341389733        8.6031048842       11.1273089219
  H         7.8059746235        8.9896541371       10.0902795275
  H         7.5671025552       10.5946066549       10.9085251249
  H         7.4461747752       10.4610896665        9.1492867339
  H        10.5389758801       12.2777668463       10.2887015960
  H         8.9133588590       12.3399482692        9.3283200460
  H         8.9768659658       12.1530430790       11.0792735957
  H        10.3152980638        4.5891828446        6.9854346573
  H        11.1592061130        5.9564324603        6.4742445629
  H        12.3035448138        9.1825433177       11.7970013799
  H        11.8947602032       11.1624186822        9.1520884794
  C        14.4711386706       10.2077554978        5.1458904792
  H        20.1740377366        9.7566312448        7.5890894965
  H         9.5291007493        5.6058043690        9.9453978892
  H        14.8226265566        9.4951949979        4.4230884128
  H        13.4200949756       10.2131691659        4.9458041451
  H        14.8420880344       11.1625876860        4.9844659610
  H        10.0354549821       10.0451964693       10.7095206367
      57
 i =     1018, time =      509.000, E =      -287.9360258902
  C        17.2565081447        9.8202663990        5.7485579717
  C        16.3444365906        9.6895914074        6.7697583414
  C        16.8028504623        9.5539758473        8.1277284728
  C        18.2117975604        9.4543679732        8.3543914244
  C        19.1389390015        9.6663361076        7.2996920566
  C        18.6580825709        9.8638825371        5.9561351018
  C        15.8733139169        9.3805195853        9.2239372705
  C        14.4481817001        9.5096994405        9.0482452108
  C        13.9878892110       10.2043777193        7.7372363448
  C        14.8271692201        9.6099388131        6.5502683482
  C        13.5920069579        9.0262510324        9.9750561713
  C        12.0730137678        9.0866533028        9.9015389337
  C        11.6891167007       10.1612912275        8.7956952451
  C        12.4834700864        9.9070204837        7.4504550110
  C        11.3650165045        7.7354097873        9.6517533416
  C        10.4886735080        7.4832102914        8.4947756924
  C         9.6021802945        8.5999762949        8.1733308637
  C        10.1683738178       10.0286503831        8.5842713041
  N         9.4355723015       10.4429530066        9.8969432836
  C         9.4881126142       11.9379351781       10.1358557620
  O        11.6296703999        9.5746637740       11.2050009544
  O        11.4699329522        6.7846114410       10.4883892801
  C        10.1735366934        6.0786003578        8.2645118948
  O         9.3533913805        5.3534945630        9.0220378540
  O         8.5247231967        8.5672550017        7.5278699992
  O        14.0084521632        8.4482289228       11.1394203453
  O        14.5204891732        8.1538760804        6.5708840554
  O        16.3724677417        9.0063261263       10.3791814987
  O        18.6098980972        9.2677352019        9.6412770813
  N        10.4640696471        5.5539162583        7.0915008648
  C         7.9623291753       10.0523247616       10.0056490778
  H        16.9097378842        9.9532423142        4.7034895930
  H        19.2913699957       10.0957710978        5.1566610446
  H         9.8006890136       10.7091061771        7.8789855567
  H        15.3439358444        7.6819016453        6.3401179603
  H        14.2177970269       11.2866449407        7.7970182398
  H        12.1256888392       10.7002508010        6.7882536629
  H        12.3353965962        8.8359389868        7.1111337697
  H        17.7098796214        9.1118205392       10.2578060676
  H        15.0478679104        8.6027450810       11.1256403147
  H         7.7999606071        8.9896548867       10.1019002300
  H         7.5691061764       10.5846058726       10.9169510397
  H         7.4488720630       10.4337835565        9.1423636171
  H        10.5375478513       12.2755994489       10.2774710828
  H         8.9092998668       12.3418081765        9.3346266302
  H         8.9861249916       12.1533022607       11.0738464341
  H        10.3343323387        4.5742238142        6.9880511121
  H        11.1711090381        5.9524320521        6.4881475715
  H        12.2990670625        9.1839207455       11.7991805194
  H        11.8936260637       11.1669519972        9.1456829073
  C        14.4698819453       10.2059621405        5.1434411734
  H        20.1710372236        9.7636376181        7.5845091640
  H         9.5220627746        5.6160279288        9.9502744668
  H        14.8233693246        9.4994814144        4.4326097535
  H        13.4338066039       10.2167047464        4.9510594295
  H        14.8335566216       11.1559272515        4.9697148229
  H        10.0438385693       10.0608699751       10.7127207771
      57
 i =     1019, time =      509.500, E =      -287.9343777549
  C        17.2609563797        9.8206269568        5.7442064254
  C        16.3436584241        9.6927524253        6.7674727054
  C        16.8013014163        9.5542902870        8.1285896355
  C        18.2141633853        9.4543463311        8.3565447078
  C        19.1365208666        9.6652163496        7.2954090702
  C        18.6599002307        9.8654244079        5.9567460130
  C        15.8716048832        9.3766434062        9.2219171911
  C        14.4465666509        9.5110520264        9.0463149610
  C        13.9858670388       10.2055580715        7.7371851461
  C        14.8250604939        9.6107054096        6.5504074361
  C        13.5946357945        9.0275087950        9.9782041605
  C        12.0743261607        9.0866967915        9.9021954191
  C        11.6934781729       10.1608548214        8.7966822053
  C        12.4853234128        9.9027934352        7.4526027383
  C        11.3652035495        7.7358954513        9.6489745493
  C        10.4885999836        7.4894141418        8.4927999492
  C         9.6026763941        8.5993261778        8.1738973872
  C        10.1650608923       10.0294973965        8.5803792923
  N         9.4324413594       10.4419891486        9.8984753341
  C         9.4865392735       11.9387373090       10.1337784704
  O        11.6345464203        9.5731476512       11.2073772900
  O        11.4695940826        6.7839809050       10.4879301199
  C        10.1759699117        6.0789082836        8.2622564573
  O         9.3529132154        5.3533189398        9.0219085479
  O         8.5252425731        8.5708147789        7.5288117055
  O        14.0075052631        8.4498757356       11.1402897723
  O        14.5192809482        8.1518772078        6.5719045783
  O        16.3728520355        9.0023338174       10.3784669791
  O        18.6063951263        9.2666959454        9.6405782886
  N        10.4641331645        5.5561854209        7.0931311804
  C         7.9620370581       10.0469419913       10.0044205844
  H        16.9096232065        9.9513290360        4.6957970477
  H        19.2954605483       10.1075839956        5.1566266178
  H         9.8006545785       10.7120638854        7.8733995115
  H        15.3330559306        7.6855363419        6.3468271185
  H        14.2221332997       11.2997257712        7.8036837200
  H        12.1336205476       10.7072394557        6.7911040230
  H        12.3356806969        8.8313123595        7.1188966932
  H        17.7134207817        9.1077349775       10.2602628707
  H        15.0602135564        8.6018316350       11.1242404267
  H         7.7944275696        8.9885681243       10.1133943182
  H         7.5718689680       10.5731324983       10.9236806809
  H         7.4509210446       10.4067185163        9.1338960598
  H        10.5347295879       12.2733183669       10.2647204886
  H         8.9051964822       12.3460437640        9.3392340972
  H         8.9948366219       12.1534660026       11.0691338796
  H        10.3523186238        4.5561415082        6.9899631968
  H        11.1830815781        5.9497750689        6.5018968646
  H        12.2943316436        9.1850453612       11.8028622208
  H        11.8933346777       11.1720505424        9.1399361530
  C        14.4685578207       10.2037171203        5.1413651939
  H        20.1692074753        9.7703042565        7.5796549089
  H         9.5148787730        5.6269758139        9.9559082008
  H        14.8259185915        9.5024596191        4.4398833213
  H        13.4434763163       10.2203879874        4.9565561924
  H        14.8276782284       11.1545610027        4.9542493427
  H        10.0500260678       10.0763053922       10.7137865418
      57
 i =     1020, time =      510.000, E =      -287.9336665469
  C        17.2653909518        9.8210439207        5.7395619649
  C        16.3427768278        9.6959739334        6.7654577938
  C        16.7997066744        9.5545784090        8.1292238380
  C        18.2164367242        9.4543732583        8.3590025340
  C        19.1339382402        9.6641687654        7.2909091104
  C        18.6615212192        9.8668478095        5.9580649444
  C        15.8701033218        9.3726800596        9.2199527628
  C        14.4450171865        9.5125821241        9.0441023020
  C        13.9839517628       10.2065195218        7.7370981848
  C        14.8230619375        9.6114243434        6.5504056087
  C        13.5971770032        9.0285522569        9.9815707637
  C        12.0757001822        9.0870286558        9.9026793987
  C        11.6976738107       10.1600339392        8.7976250782
  C        12.4871732421        9.8986857259        7.4550627119
  C        11.3652925306        7.7358756121        9.6463022324
  C        10.4886228885        7.4959490795        8.4911426771
  C         9.6032304553        8.5986373832        8.1741042238
  C        10.1617612235       10.0300535192        8.5768424340
  N         9.4294147106       10.4410353970        9.9002429940
  C         9.4851304754       11.9393836136       10.1317559455
  O        11.6393699278        9.5716372245       11.2096497180
  O        11.4692944558        6.7835369504       10.4873693709
  C        10.1781159215        6.0794741115        8.2598897554
  O         9.3525792388        5.3531078820        9.0218339948
  O         8.5258932656        8.5743432606        7.5298740828
  O        14.0066998507        8.4515878280       11.1410871747
  O        14.5179229198        8.1499963696        6.5729068824
  O        16.3730345112        8.9983629212       10.3777896650
  O        18.6029284039        9.2656805239        9.6397552596
  N        10.4642836514        5.5582936852        7.0947791356
  C         7.9618356854       10.0417411598       10.0035164406
  H        16.9100196261        9.9491214611        4.6901578945
  H        19.3020034679       10.1197128660        5.1542825343
  H         9.7992065568       10.7174041087        7.8644320775
  H        15.3229065200        7.6889140923        6.3532444216
  H        14.2255462916       11.3113468376        7.8102083340
  H        12.1411459758       10.7126719510        6.7927148760
  H        12.3363101193        8.8300401547        7.1266563229
  H        17.7191995131        9.1040902193       10.2596677774
  H        15.0706440356        8.6003407728       11.1230399448
  H         7.7895392875        8.9861114273       10.1247305911
  H         7.5753005543       10.5603471177       10.9283815276
  H         7.4521845839       10.3802168562        9.1238340158
  H        10.5307485010       12.2709990391       10.2505453903
  H         8.9009183888       12.3526569654        9.3419533198
  H         9.0027077202       12.1536524086       11.0656862178
  H        10.3693799358        4.5369434675        6.9914627268
  H        11.1951449426        5.9485590523        6.5153463553
  H        12.2898833642        9.1855982545       11.8083975498
  H        11.8938999020       11.1775114194        9.1348620012
  C        14.4672466318       10.2010841943        5.1397253365
  H        20.1684824299        9.7765795028        7.5745184680
  H         9.5074940655        5.6384087421        9.9615081626
  H        14.8304351779        9.5035447182        4.4443542075
  H        13.4478690839       10.2241098761        4.9620198981
  H        14.8245004894       11.1583567896        4.9382362159
  H        10.0539370189       10.0911755940       10.7127450670
      57
 i =     1021, time =      510.500, E =      -287.9339251838
  C        17.2697612693        9.8215156015        5.7346435844
  C        16.3418200684        9.6992508837        6.7637019643
  C        16.7980899516        9.5548411958        8.1296117163
  C        18.2185706323        9.4544496868        8.3617206983
  C        19.1312277806        9.6631950561        7.2862472355
  C        18.6629789794        9.8681760100        5.9600009643
  C        15.8688010742        9.3686360181        9.2180502460
  C        14.4435475807        9.5142753851        9.0416307457
  C        13.9821708691       10.2073109744        7.7369870084
  C        14.8211833302        9.6121028521        6.5502595050
  C        13.5996210014        9.0293878591        9.9851370535
  C        12.0771453904        9.0876454935        9.9030063345
  C        11.7016738769       10.1588567216        8.7985251042
  C        12.4890098904        9.8947510160        7.4578223172
  C        11.3652958138        7.7353592178        9.6437561811
  C        10.4887486364        7.5027569541        8.4898026335
  C         9.6038343287        8.5979508299        8.1739469744
  C        10.1584914086       10.0303464274        8.5736485841
  N         9.4264996493       10.4401099160        9.9022085567
  C         9.4838668949       11.9398633885       10.1297418761
  O        11.6441005713        9.5701523263       11.2117991200
  O        11.4690288238        6.7832853912       10.4866913593
  C        10.1799427877        6.0803160412        8.2574756887
  O         9.3524053395        5.3528882903        9.0218487484
  O         8.5266659379        8.5778449041        7.5310522599
  O        14.0060723848        8.4533637464       11.1418157260
  O        14.5163384874        8.1482849159        6.5739098742
  O        16.3730025803        8.9944102471       10.3771473398
  O        18.5995285451        9.2646917813        9.6388169982
  N        10.4645356993        5.5600967650        7.0963931472
  C         7.9617238987       10.0367041814       10.0029562066
  H        16.9110403613        9.9466308100        4.6866789545
  H        19.3105342356       10.1319658275        5.1502597915
  H         9.7965284383       10.7247317316        7.8525425590
  H        15.3146689306        7.6913678114        6.3590598786
  H        14.2278279083       11.3207807444        7.8164644637
  H        12.1482760176       10.7161711137        6.7932932754
  H        12.3372816689        8.8319052244        7.1342628392
  H        17.7270018439        9.1008893474       10.2560725685
  H        15.0788357466        8.5982743797       11.1219647416
  H         7.7854493512        8.9821264025       10.1359075725
  H         7.5792616360       10.5464514888       10.9308969108
  H         7.4526395499       10.3544118474        9.1122659183
  H        10.5259168521       12.2687273616       10.2350215576
  H         8.8964304557       12.3615461456        9.3427994021
  H         9.0095435920       12.1539672345       11.0639347721
  H        10.3856434059        4.5185060113        6.9928247356
  H        11.2072798783        5.9488051656        6.5284605963
  H        12.2861360533        9.1853246984       11.8160305681
  H        11.8953087361       11.1830690841        9.1304223700
  C        14.4660132920       10.1981512163        5.1385388126
  H        20.1686885302        9.7824270947        7.5690491581
  H         9.4998416882        5.6501176662        9.9663278006
  H        14.8369519178        9.5023974265        4.4457293238
  H        13.4462980323       10.2277820655        4.9672676667
  H        14.8237910876       11.1665616432        4.9219048311
  H        10.0556114186       10.1051836275       10.7097550534
      57
 i =     1022, time =      511.000, E =      -287.9348279557
  C        17.2740090998        9.8220374159        5.7295001550
  C        16.3408203147        9.7025687987        6.7621950481
  C        16.7964808557        9.5550786870        8.1297357932
  C        18.2205138431        9.4545777901        8.3646385317
  C        19.1284403306        9.6622990291        7.2815011786
  C        18.6643134396        9.8694353195        5.9624360105
  C        15.8676914328        9.3645289482        9.2162236461
  C        14.4421740964        9.5161095943        9.0389359873
  C        13.9805524391       10.2079672800        7.7368623485
  C        14.8194392442        9.6127450718        6.5499679248
  C        13.6019537271        9.0300239041        9.9888659678
  C        12.0786671871        9.0885375876        9.9031938184
  C        11.7054405401       10.1573617052        8.7993831949
  C        12.4908211031        9.8910622798        7.4608644078
  C        11.3652273389        7.7343641024        9.6413618307
  C        10.4889827268        7.5097575206        8.4887746665
  C         9.6044788547        8.5973105324        8.1734275067
  C        10.1552661903       10.0304230300        8.5707723347
  N         9.4237033747       10.4392364462        9.9043183907
  C         9.4827113593       11.9401747721       10.1276937874
  O        11.6486959200        9.5687116666       11.2138087826
  O        11.4687932854        6.7832295098       10.4858852667
  C        10.1814173226        6.0814471516        8.2550869746
  O         9.3524039720        5.3526873461        9.0219808750
  O         8.5275471330        8.5813194590        7.5323366356
  O        14.0056516393        8.4551950243       11.1424782408
  O        14.5144683394        8.1467914843        6.5749257304
  O        16.3727430336        8.9904840164       10.3765360706
  O        18.5962429538        9.2637361354        9.6377734401
  N        10.4649144802        5.5614706986        7.0979169520
  C         7.9616951110       10.0318155687       10.0027345648
  H        16.9127428559        9.9438963610        4.6853134739
  H        19.3204101563       10.1440445416        5.1453838665
  H         9.7929283787       10.7334016204        7.8384755343
  H        15.3093566147        7.6923332836        6.3640063715
  H        14.2288074732       11.3274497451        7.8223152125
  H        12.1549878249       10.7174072799        6.7930363685
  H        12.3385675180        8.8365000102        7.1415104327
  H        17.7365173744        9.0981200788       10.2496550942
  H        15.0845770092        8.5956616758       11.1209501748
  H         7.7823337775        8.9766029068       10.1468705984
  H         7.5835455145       10.5317658102       10.9312164941
  H         7.4523680330       10.3294363811        9.0994905296
  H        10.5206347361       12.2666088750       10.2182918364
  H         8.8918186636       12.3724685268        9.3419620892
  H         9.0152192071       12.1544911478       11.0641632251
  H        10.4011215982        4.5024883809        6.9942757491
  H        11.2193434763        5.9504686749        6.5412221664
  H        12.2833408394        9.1840674696       11.8258046100
  H        11.8975238994       11.1883864029        9.1265724671
  C        14.4649008781       10.1950295555        5.1377851083
  H        20.1695753405        9.7877844249        7.5631958784
  H         9.4918976912        5.6618681450        9.9697048653
  H        14.8453173930        9.4989663545        4.4439894330
  H        13.4387334819       10.2313052270        4.9721888551
  H        14.8251291850       11.1779517514        4.9056380551
  H        10.0551843853       10.1179724315       10.7051081887
      57
 i =     1023, time =      511.500, E =      -287.9357537009
  C        17.2780883024        9.8226039737        5.7241898931
  C        16.3398090184        9.7059171503        6.7609210999
  C        16.7949074494        9.5552910804        8.1295829834
  C        18.2222207121        9.4547610953        8.3676904665
  C        19.1256272586        9.6614822826        7.2767507403
  C        18.6655692463        9.8706576772        5.9652420804
  C        15.8667637621        9.3603713138        9.2144859942
  C        14.4409089693        9.5180614583        9.0360559248
  C        13.9791169854       10.2085121369        7.7367332760
  C        14.8178409592        9.6133548397        6.5495313834
  C        13.6041666828        9.0304744533        9.9927165952
  C        12.0802723237        9.0896910284        9.9032628247
  C        11.7089445959       10.1555910565        8.8002029341
  C        12.4926002221        9.8876922401        7.4641787619
  C        11.3651024127        7.7329152316        9.6391392221
  C        10.4893297499        7.5168767143        8.4880438585
  C         9.6051567632        8.5967598153        8.1725541899
  C        10.1520893008       10.0303430378        8.5681696897
  N         9.4210205345       10.4384396374        9.9065116495
  C         9.4816063938       11.9403273078       10.1255709587
  O        11.6531345589        9.5673248898       11.2156761969
  O        11.4685842275        6.7833687879       10.4849425662
  C        10.1825146484        6.0828782203        8.2527927661
  O         9.3525826520        5.3525305797        9.0222483829
  O         8.5285222458        8.5847731870        7.5337173112
  O        14.0054568627        8.4570736265       11.1430805184
  O        14.5122773618        8.1455470583        6.5759607607
  O        16.3722429763        8.9865869047       10.3759475537
  O        18.5931223613        9.2628194959        9.6366307409
  N        10.4654538745        5.5623270838        7.0993003700
  C         7.9617379584       10.0270410763       10.0028198955
  H        16.9151286151        9.9409741705        4.6858445321
  H        19.3309344784       10.1556289022        5.1405428871
  H         9.7887768542       10.7426445786        7.8231118292
  H        15.3075742647        7.6914775589        6.3679361301
  H        14.2283682437       11.3309804446        7.8276451853
  H        12.1612502778       10.7161389423        6.7921210134
  H        12.3401193117        8.8432411152        7.1481747605
  H        17.7473450963        9.0957351232       10.2407251570
  H        15.0877856135        8.5925452165       11.1199415831
  H         7.7803682612        8.9696601489       10.1575558583
  H         7.5878981552       10.5166636206       10.9294917268
  H         7.4515460376       10.3053267068        9.0859521762
  H        10.5153404298       12.2647508081       10.2004959048
  H         8.8872521615       12.3850868676        9.3397818272
  H         9.0197258003       12.1552723199       11.0664584895
  H        10.4157922206        4.4901505058        6.9959904430
  H        11.2311350919        5.9534463829        6.5536729376
  H        12.2815353427        9.1817908017       11.8375517251
  H        11.9004928574       11.1931088277        9.1232513763
  C        14.4639174292       10.1918245481        5.1374036862
  H        20.1708451955        9.7925905340        7.5568952427
  H         9.4836519798        5.6734650461        9.9711363403
  H        14.8552144295        9.4934913072        4.4394047044
  H        13.4258262390       10.2345759362        4.9767632950
  H        14.8279826893       11.1910781950        4.8898660861
  H        10.0528982567       10.1291947840       10.6992132645
      57
 i =     1024, time =      512.000, E =      -287.9359371142
  C        17.2819993493        9.8232145666        5.7187326213
  C        16.3388074541        9.7093181167        6.7598497933
  C        16.7933825667        9.5554803364        8.1291413184
  C        18.2236646882        9.4550063584        8.3708340786
  C        19.1228134515        9.6607377085        7.2720354866
  C        18.6667989523        9.8718877484        5.9683172062
  C        15.8659976979        9.3561346395        9.2128348964
  C        14.4397505099        9.5201242897        9.0330043103
  C        13.9778664035       10.2089616608        7.7366057243
  C        14.8163838388        9.6139404303        6.5489468258
  C        13.6062743843        9.0307616348        9.9966780891
  C        12.0819831317        9.0910998855        9.9032367417
  C        11.7121928326       10.1535706146        8.8009965457
  C        12.4943612629        9.8846840457        7.4677927378
  C        11.3649362940        7.7310286299        9.6370855078
  C        10.4897973765        7.5241103609        8.4875818118
  C         9.6058684431        8.5963372571        8.1713313186
  C        10.1489312867       10.0301686392        8.5657665671
  N         9.4184114467       10.4377381286        9.9087409227
  C         9.4804709727       11.9403414579       10.1233212402
  O        11.6574532050        9.5659808583       11.2174287940
  O        11.4683967984        6.7837015520       10.4838480323
  C        10.1832246035        6.0846307829        8.2506377179
  O         9.3529470809        5.3524398353        9.0226614594
  O         8.5295847932        8.5882418010        7.5351965308
  O        14.0054987638        8.4590084996       11.1436360614
  O        14.5097426988        8.1445511909        6.5770222161
  O        16.3714842441        8.9826825854       10.3753645820
  O        18.5901963042        9.2619399173        9.6353792721
  N        10.4661992638        5.5626169810        7.1005118065
  C         7.9618393621       10.0222885600       10.0031610930
  H        16.9181676446        9.9379086391        4.6879110562
  H        19.3415310718       10.1665054416        5.1365459290
  H         9.7844157021       10.7517502360        7.8072229952
  H        15.3093871909        7.6887584921        6.3708786959
  H        14.2264347880       11.3312134243        7.8324050885
  H        12.1670710730       10.7121980021        6.7906792267
  H        12.3418859834        8.8514661681        7.1540722794
  H        17.7590642520        9.0936280728       10.2296444320
  H        15.0885034559        8.5889454652       11.1188891932
  H         7.7797146367        8.9614564191       10.1679813875
  H         7.5920617012       10.5014273295       10.9259990772
  H         7.4504059676       10.2818435168        9.0720767303
  H        10.5104249104       12.2632373532       10.1816031731
  H         8.8829138655       12.3991130733        9.3366746837
  H         9.0232033583       12.1563309730       11.0707319183
  H        10.4297328738        4.4822601977        6.9981084201
  H        11.2425138055        5.9576241520        6.5660030389
  H        12.2805406345        9.1785547758       11.8510046503
  H        11.9041838970       11.1969307708        9.1203675389
  C        14.4630303456       10.1885947373        5.1373031364
  H        20.1721990572        9.7968264845        7.5500244947
  H         9.4750324499        5.6848624362        9.9703019979
  H        14.8662798833        9.4863942716        4.4324320561
  H        13.4086374614       10.2375077214        4.9810753726
  H        14.8318229283       11.2045952213        4.8748876390
  H        10.0490661823       10.1386047918       10.6925254237
      57
 i =     1025, time =      512.500, E =      -287.9347608782
  C        17.2856926329        9.8238595932        5.7132368393
  C        16.3378505200        9.7127457033        6.7589657865
  C        16.7919408414        9.5556452024        8.1284055598
  C        18.2247994258        9.4553185717        8.3739772261
  C        19.1200626198        9.6600685113        7.2674670550
  C        18.6680285677        9.8731513940        5.9715220446
  C        15.8653847494        9.3518501745        9.2112927671
  C        14.4387131077        9.5222605439        9.0298406908
  C        13.9768172398       10.2093122378        7.7364852261
  C        14.8150846802        9.6145004019        6.5482188225
  C        13.6082613842        9.0309056352       10.0006770813
  C        12.0837981713        9.0927369221        9.9031396305
  C        11.7151451379       10.1513520191        8.8017648102
  C        12.4960960662        9.8821262698        7.4716891881
  C        11.3647471487        7.7287489483        9.6352268708
  C        10.4903868993        7.5313525804        8.4873630178
  C         9.6066059155        8.5960887783        8.1697823745
  C        10.1458090202       10.0299608263        8.5635266547
  N         9.4158668038       10.4371622268        9.9109209613
  C         9.4792344785       11.9402443420       10.1209359957
  O        11.6616386463        9.5646819749       11.2190785005
  O        11.4682298711        6.7842203754       10.4826034119
  C        10.1835288673        6.0867003345        8.2486936390
  O         9.3534957640        5.3524359383        9.0232143102
  O         8.5307122959        8.5917024539        7.5367546693
  O        14.0057837542        8.4609803218       11.1441518694
  O        14.5069098217        8.1437999109        6.5780932814
  O        16.3704577068        8.9787889666       10.3747756605
  O        18.5875471568        9.2611095331        9.6340206046
  N        10.4671898270        5.5623120671        7.1015090198
  C         7.9619857070       10.0175239351       10.0036886358
  H        16.9217391501        9.9348009048        4.6909982272
  H        19.3515423204       10.1763186512        5.1341691090
  H         9.7802227934       10.7599206981        7.7917682155
  H        15.3143276131        7.6844634436        6.3729500804
  H        14.2229936051       11.3281369945        7.8364893385
  H        12.1723485526       10.7055453452        6.7888179991
  H        12.3437796176        8.8602969847        7.1589158859
  H        17.7709453469        9.0916829976       10.2170636280
  H        15.0868169785        8.5849337360       11.1177763519
  H         7.7805533188        8.9523360522       10.1779973197
  H         7.5956772553       10.4865995011       10.9211800039
  H         7.4492280192       10.2590730822        9.0585478540
  H        10.5063166557       12.2621613594       10.1618465765
  H         8.8790732088       12.4140204715        9.3331410996
  H         9.0258281641       12.1576413744       11.0766656881
  H        10.4427892333        4.4793815994        7.0006942180
  H        11.2531403427        5.9628108514        6.5782339346
  H        12.2800427836        9.1745545150       11.8655369095
  H        11.9085136556       11.1995128292        9.1178830757
  C        14.4621986946       10.1854239229        5.1373805809
  H        20.1733328425        9.8004071532        7.5425653988
  H         9.4661003887        5.6958967933        9.9670597062
  H        14.8779008214        9.4783429108        4.4237696680
  H        13.3887777771       10.2399557932        4.9851744574
  H        14.8361020400       11.2170784849        4.8612070108
  H        10.0441263480       10.1458091446       10.6856733695
      57
 i =     1026, time =      513.000, E =      -287.9321884160
  C        17.2890762227        9.8245192482        5.7079006031
  C        16.3369845542        9.7161232463        6.7582614565
  C        16.7906348692        9.5557821307        8.1273905276
  C        18.2255723271        9.4556977087        8.3769786906
  C        19.1174732503        9.6594851343        7.2632222592
  C        18.6692543604        9.8744519202        5.9746778643
  C        15.8649223663        9.3476128858        9.2099015643
  C        14.4378229603        9.5243981162        9.0266758355
  C        13.9759924609       10.2095445525        7.7363764942
  C        14.8139752082        9.6150242260        6.5473658014
  C        13.6100864004        9.0309304922       10.0045752072
  C        12.0856868551        9.0945437157        9.9029987911
  C        11.7177258453       10.1490200782        8.8024973280
  C        12.4977741010        9.8801289821        7.4757916032
  C        11.3645568573        7.7261662618        9.6336109222
  C        10.4910875460        7.5383930490        8.4873551370
  C         9.6073514816        8.5960593999        8.1679640325
  C        10.1427874369       10.0297764412        8.5614503617
  N         9.4134079941       10.4367474640        9.9129334672
  C         9.4778502844       11.9400724317       10.1184578487
  O        11.6656279620        9.5634449562       11.2206222748
  O        11.4680852232        6.7849041060       10.4812342946
  C        10.1834177578        6.0890416022        8.2470494218
  O         9.3542126968        5.3525345330        9.0238785874
  O         8.5318634461        8.5950790158        7.5383462428
  O        14.0063036363        8.4629393246       11.1446298486
  O        14.5039001139        8.1432796000        6.5791341657
  O        16.3691757479        8.9749793822       10.3741762964
  O        18.5852983350        9.2603529070        9.6325720630
  N        10.4684438039        5.5614289224        7.1022504802
  C         7.9621632846       10.0127767605       10.0043127774
  H        16.9256139332        9.9318076485        4.6944186975
  H        19.3602851657       10.1846332275        5.1340424361
  H         9.7765810557       10.7663629510        7.7778257113
  H        15.3213642198        7.6792163690        6.3743567150
  H        14.2181598981       11.3220314268        7.8397659477
  H        12.1768935745       10.6963948149        6.7866325191
  H        12.3456780449        8.8686727046        7.1623763959
  H        17.7819332921        9.0897662444       10.2039819736
  H        15.0829588820        8.5806487315       11.1166238330
  H         7.7830104213        8.9428378829       10.1873076405
  H         7.5983204342       10.4729511130       10.9156696429
  H         7.4483102086       10.2374249449        9.0462413937
  H        10.5034014237       12.2615933450       10.1417687458
  H         8.8760321461       12.4290293111        9.3297363615
  H         9.0278256799       12.1591271695       11.0836768549
  H        10.4546243084        4.4816677572        7.0037189419
  H        11.2625388901        5.9687086422        6.5901949249
  H        12.2796359708        9.1701192587       11.8801739642
  H        11.9133211595       11.2005573756        9.1158038386
  C        14.4613829439       10.1824196897        5.1375263850
  H        20.1739728054        9.8032122381        7.5346404569
  H         9.4570624129        5.7063061671        9.9615555563
  H        14.8892410718        9.4702016148        4.4143460128
  H        13.3683034998       10.2417449369        4.9890543885
  H        14.8402672171       11.2271531586        4.8494572432
  H        10.0386621896       10.1503758413       10.6794280731
      57
 i =     1027, time =      513.500, E =      -287.9286427603
  C        17.2922073999        9.8252004080        5.7027073465
  C        16.3362166317        9.7195109938        6.7576957866
  C        16.7894595270        9.5558933126        8.1260798135
  C        18.2259749938        9.4561580071        8.3798209145
  C        19.1150295671        9.6589717339        7.2592979053
  C        18.6705092221        9.8758392675        5.9777481882
  C        15.8645868137        9.3433466528        9.2086419433
  C        14.4370663332        9.5265497084        9.0234947208
  C        13.9753721305       10.2096388667        7.7362768101
  C        14.8130372833        9.6155220180        6.5463746348
  C        13.6117854339        9.0308658043       10.0083896846
  C        12.0876921764        9.0965285845        9.9028360846
  C        11.7199727754       10.1465631131        8.8032132086
  C        12.4994348197        9.8786951701        7.4801851203
  C        11.3643795015        7.7232770569        9.6322122958
  C        10.4919130579        7.5453117893        8.4875171188
  C         9.6081193883        8.5962860522        8.1658694805
  C        10.1398118971       10.0296535830        8.5594611561
  N         9.4109539954       10.4365066975        9.9147479387
  C         9.4762320651       11.9398601283       10.1158443214
  O        11.6695269602        9.5622344109       11.2221241001
  O        11.4679592645        6.7857531743       10.4797167051
  C        10.1828923003        6.0916929907        8.2457118575
  O         9.3551043040        5.3527487838        9.0246389863
  O         8.5330423925        8.5984328490        7.5399875947
  O        14.0070608427        8.4649144197       11.1450929759
  O        14.5007339028        8.1429421717        6.5801439379
  O        16.3676069403        8.9711712188       10.3735374934
  O        18.5834780310        9.2596636054        9.6309896672
  N        10.4700190209        5.5599887587        7.1027433790
  C         7.9623689822       10.0078839690       10.0049660792
  H        16.9296816103        9.9289651291        4.6975581051
  H        19.3675855293       10.1914377667        5.1365671410
  H         9.7736477092       10.7707204875        7.7657434274
  H        15.3294743763        7.6735774047        6.3754247528
  H        14.2119330433       11.3131765893        7.8422749226
  H        12.1806977161       10.6847461834        6.7840870918
  H        12.3475442746        8.8759318795        7.1643297282
  H        17.7913251330        9.0876312842       10.1909728343
  H        15.0771156520        8.5760594179       11.1154282857
  H         7.7872541347        8.9331324339       10.1960078801
  H         7.5996943514       10.4606660238       10.9099396656
  H         7.4478779728       10.2164267958        9.0354586202
  H        10.5017926584       12.2615294947       10.1211140564
  H         8.8739095916       12.4439763763        9.3268260894
  H         9.0295538932       12.1607515972       11.0913532144
  H        10.4654080751        4.4889019958        7.0072215824
  H        11.2706695616        5.9752459532        6.6021694061
  H        12.2788811183        9.1654262785       11.8944990750
  H        11.9186298984       11.1999164254        9.1140630572
  C        14.4605112612       10.1795465458        5.1376440026
  H        20.1739464255        9.8052590006        7.5260900510
  H         9.4477664002        5.7163239508        9.9539536708
  H        14.8999405528        9.4624819690        4.4047119423
  H        13.3483592881       10.2427929163        4.9928511601
  H        14.8440206977       11.2341569624        4.8396951405
  H        10.0330523399       10.1521598886       10.6742732536
      57
 i =     1028, time =      514.000, E =      -287.9249459008
  C        17.2950643882        9.8258947786        5.6977706946
  C        16.3355726568        9.7228862018        6.7572442438
  C        16.7884390757        9.5559770695        8.1244852383
  C        18.2259848362        9.4567046961        8.3824139382
  C        19.1127718241        9.6585260684        7.2557914156
  C        18.6717835869        9.8773262164        5.9806344481
  C        15.8643667469        9.3390800735        9.2075255994
  C        14.4364512498        9.5286745568        9.0203611071
  C        13.9749523431       10.2095569080        7.7361833421
  C        14.8122790942        9.6159897848        6.5452529585
  C        13.6133497189        9.0307423062       10.0120387416
  C        12.0898101233        9.0986540940        9.9026758964
  C        11.7218610660       10.1440205453        8.8039126099
  C        12.5010764687        9.8778563518        7.4848533363
  C        11.3642337985        7.7201443368        9.6310430620
  C        10.4928588338        7.5520190664        8.4878050005
  C         9.6089074404        8.5968047211        8.1635391099
  C        10.1369063417       10.0296238082        8.5575449524
  N         9.4084865128       10.4364590753        9.9162922937
  C         9.4743453805       11.9396470117       10.1131232315
  O        11.6733437946        9.5610465774       11.2236088943
  O        11.4678528960        6.7867489727       10.4780630410
  C        10.1819606986        6.0946303311        8.2447182822
  O         9.3561576463        5.3530853473        9.0254539017
  O         8.5342249967        8.6017407546        7.5416548275
  O        14.0080398885        8.4668861134       11.1455535347
  O        14.4975097641        8.1427509245        6.5810953970
  O        16.3657531493        8.9673743382       10.3728449668
  O        18.5821689729        9.2590542423        9.6292630193
  N        10.4719362607        5.5580615912        7.1029902754
  C         7.9625997603       10.0028016408       10.0055721326
  H        16.9337245813        9.9263799811        4.6997112645
  H        19.3731849745       10.1965755342        5.1419744328
  H         9.7716023772       10.7726210551        7.7560673375
  H        15.3374199838        7.6682551364        6.3764468239
  H        14.2044764918       11.3021776824        7.8439983860
  H        12.1836235254       10.6709144604        6.7811493601
  H        12.3493169820        8.8813448432        7.1646269657
  H        17.7981126444        9.0850597860       10.1789536355
  H        15.0696371675        8.5712359839       11.1142345648
  H         7.7933691088        8.9236022988       10.2039732783
  H         7.5994567320       10.4502235451       10.9045810887
  H         7.4481323039       10.1961561436        9.0267200698
  H        10.5015265410       12.2619346975       10.1001187703
  H         8.8728399469       12.4583661662        9.3247858302
  H         9.0313323658       12.1624354674       11.0990762542
  H        10.4750313928        4.5004608493        7.0111247480
  H        11.2773094471        5.9822200742        6.6141035317
  H        12.2773884521        9.1607442793       11.9077744096
  H        11.9243489951       11.1974972940        9.1126678096
  C        14.4595381265       10.1768284124        5.1376473589
  H        20.1731417299        9.8065046069        7.5169786375
  H         9.4382794563        5.7259923827        9.9447257754
  H        14.9094078422        9.4558171635        4.3955825719
  H        13.3303864725       10.2429863439        4.9965794190
  H        14.8470464755       11.2374231361        4.8322050502
  H        10.0277576450       10.1509683286       10.6707582430
      57
 i =     1029, time =      514.500, E =      -287.9220222533
  C        17.2976416590        9.8265983737        5.6931746806
  C        16.3350720044        9.7262402844        6.7568783679
  C        16.7875890685        9.5560318624        8.1226180486
  C        18.2255884451        9.4573443922        8.3846843240
  C        19.1107206085        9.6581428205        7.2527758236
  C        18.6730615056        9.8789251937        5.9832685146
  C        15.8642499624        9.3348248865        9.2065540932
  C        14.4359817722        9.5307403956        9.0173257160
  C        13.9747215380       10.2092494859        7.7360898776
  C        14.8117029357        9.6164245481        6.5440048320
  C        13.6147781025        9.0305916765       10.0154560113
  C        12.0920436841        9.1008889208        9.9025405041
  C        11.7233776941       10.1414155167        8.8045978608
  C        12.5027028578        9.8776080712        7.4897929040
  C        11.3641369550        7.7168233516        9.6301050713
  C        10.4939215293        7.5584578773        8.4881726150
  C         9.6097190873        8.5976482848        8.1610084362
  C        10.1340862976       10.0297065902        8.5556902769
  N         9.4059836478       10.4366161240        9.9175163407
  C         9.4721716538       11.9394710294       10.1103184159
  O        11.6771009391        9.5598755817       11.2251037744
  O        11.4677673250        6.7878734642       10.4762829130
  C        10.1806361508        6.0978343727        8.2440887632
  O         9.3573612883        5.3535471477        9.0262756411
  O         8.5353914534        8.6049933758        7.5433297289
  O        14.0092219598        8.4688433080       11.1460262263
  O        14.4943085274        8.1426707645        6.5819675672
  O        16.3636137756        8.9635818899       10.3720829288
  O        18.5814344044        9.2585331346        9.6273793925
  N        10.4742124469        5.5557433513        7.1030113076
  C         7.9628564245        9.9974734405       10.0060710181
  H        16.9375537730        9.9241355541        4.7002498056
  H        19.3769955663       10.1999885000        5.1503182319
  H         9.7705429488       10.7718654868        7.7491326002
  H        15.3441011903        7.6638684773        6.3776862098
  H        14.1959784104       11.2897867095        7.8449568038
  H        12.1855409595       10.6552587286        6.7777329258
  H        12.3509780333        8.8844421400        7.1632245610
  H        17.8014302938        9.0818368516       10.1687049670
  H        15.0609250107        8.5662253908       11.1131004191
  H         7.8014206720        8.9145476145       10.2111344623
  H         7.5973266856       10.4419673757       10.9000737980
  H         7.4492097839       10.1766210570        9.0203822983
  H        10.5024714687       12.2627245414       10.0789369480
  H         8.8728738448       12.4718182405        9.3238860250
  H         9.0334748760       12.1641087447       11.1062721233
  H        10.4834554130        4.5153439905        7.0153215149
  H        11.2823452720        5.9894751916        6.6259414227
  H        12.2748462500        9.1562790627       11.9194166666
  H        11.9304116923       11.1933008268        9.1116394900
  C        14.4584235973       10.1742653743        5.1374684810
  H        20.1715334626        9.8069293935        7.5073701196
  H         9.4286225866        5.7354610230        9.9344716059
  H        14.9171733584        9.4506929011        4.3875309462
  H        13.3154832904       10.2422386667        5.0002432888
  H        14.8491280825       11.2365631857        4.8271560479
  H        10.0231086809       10.1467193172       10.6692492052
      57
 i =     1030, time =      515.000, E =      -287.9205769070
  C        17.2999181746        9.8273048199        5.6890168499
  C        16.3347333141        9.7295434276        6.7565709047
  C        16.7869255525        9.5560554875        8.1205065665
  C        18.2247834063        9.4580784522        8.3865526537
  C        19.1088989758        9.6578184618        7.2503316759
  C        18.6743081317        9.8806315837        5.9855858768
  C        15.8642252685        9.3306210771        9.2057286214
  C        14.4356644560        9.5327021648        9.0144574061
  C        13.9746652322       10.2086603991        7.7359881343
  C        14.8113125680        9.6168198662        6.5426430105
  C        13.6160613235        9.0304467985       10.0185552661
  C        12.0943799239        9.1031861241        9.9024510956
  C        11.7245029299       10.1387812851        8.8052661195
  C        12.5043048553        9.8779132920        7.4949606822
  C        11.3641057553        7.7133940678        9.6294014290
  C        10.4950886983        7.5645357393        8.4885696320
  C         9.6105545979        8.5988391443        8.1583320734
  C        10.1313886969       10.0299092148        8.5539089107
  N         9.4034500863       10.4369796779        9.9183818326
  C         9.4697300350       11.9393676578       10.1074750538
  O        11.6807925019        9.5587272411       11.2266194900
  O        11.4677049957        6.7890984611       10.4744009649
  C        10.1789476692        6.1012588239        8.2438343882
  O         9.3586942616        5.3541298198        9.0270454277
  O         8.5365144736        8.6081610886        7.5449827643
  O        14.0105737666        8.4707630057       11.1465226973
  O        14.4912194929        8.1426738573        6.5827378837
  O        16.3612063535        8.9598108082       10.3712426954
  O        18.5813183109        9.2581080982        9.6253493501
  N        10.4768380251        5.5531770958        7.1028416167
  C         7.9631397407        9.9918902807       10.0064211488
  H        16.9409968542        9.9223096901        4.6986887270
  H        19.3790514452       10.2016724308        5.1614065164
  H         9.7705040566       10.7684194074        7.7451481643
  H        15.3485910106        7.6609337622        6.3793393714
  H        14.1867249967       11.2769899882        7.8451920310
  H        12.1863079928       10.6383115446        6.7737408305
  H        12.3525429548        8.8850319548        7.1602092817
  H        17.8006765477        9.0778251569       10.1608542819
  H        15.0515159706        8.5611024645       11.1121039914
  H         7.8113806329        8.9062639896       10.2174032375
  H         7.5931272290       10.4361676932       10.8967616391
  H         7.4511666268       10.1579716032        9.0166968987
  H        10.5043445124       12.2637669025       10.0578685614
  H         8.8739794115       12.4839361358        9.3242957871
  H         9.0362445646       12.1657016017       11.1123828133
  H        10.4906204783        4.5320425006        7.0196378106
  H        11.2857176044        5.9968336410        6.6375017638
  H        12.2710717393        9.1521993000       11.9289107332
  H        11.9367157702       11.1874552463        9.1110269826
  C        14.4571448485       10.1718635959        5.1370607023
  H        20.1691982204        9.8065276861        7.4974256122
  H         9.4188670104        5.7448737525        9.9239695039
  H        14.9228178648        9.4474881639        4.3810527766
  H        13.3045548853       10.2404953366        5.0037997810
  H        14.8501210472       11.2314423799        4.8246687903
  H        10.0193033011       10.1394892712       10.6698934100
      57
 i =     1031, time =      515.500, E =      -287.9208360011
  C        17.3018881734        9.8280148573        5.6853429565
  C        16.3345678304        9.7327879989        6.7562916970
  C        16.7864540148        9.5560458230        8.1181716059
  C        18.2235731033        9.4589109177        8.3879648397
  C        19.1073057779        9.6575467757        7.2485059356
  C        18.6754875067        9.8824439787        5.9875615953
  C        15.8642813139        9.3264819340        9.2050372476
  C        14.4355023220        9.5345295177        9.0118027047
  C        13.9747645039       10.2077268610        7.7358671050
  C        14.8111058798        9.6171714627        6.5411727342
  C        13.6172003423        9.0303386475       10.0212766828
  C        12.0968187416        9.1055127888        9.9024256424
  C        11.7252295966       10.1361276566        8.8059183806
  C        12.5058805056        9.8787012551        7.5003355536
  C        11.3641548065        7.7099173844        9.6289239252
  C        10.4963524435        7.5702085924        8.4889476952
  C         9.6114217096        8.6003994949        8.1555501690
  C        10.1288351538       10.0302280197        8.5522119022
  N         9.4008867158       10.4375430764        9.9188802340
  C         9.4670473486       11.9393653430       10.1046205862
  O        11.6844304508        9.5576047486       11.2281679804
  O        11.4676684408        6.7904003910       10.4724338206
  C        10.1769223000        6.1048724334        8.2439508300
  O         9.3601424917        5.3548291977        9.0277088446
  O         8.5375754516        8.6112358071        7.5465952413
  O        14.0120632854        8.4726359093       11.1470570630
  O        14.4882950238        8.1427404551        6.5833944201
  O        16.3585392586        8.9560537976       10.3703136584
  O        18.5818279033        9.2577778057        9.6231872088
  N        10.4798055530        5.5505193159        7.1025291208
  C         7.9634519835        9.9860252244       10.0066109148
  H        16.9439724284        9.9209399977        4.6947614365
  H        19.3795573767       10.2017208293        5.1749134028
  H         9.7714462272       10.7623996121        7.7441083659
  H        15.3502761451        7.6597771503        6.3815415707
  H        14.1769765280       11.2647891785        7.8447749103
  H        12.1858052673       10.6205447178        6.7690390396
  H        12.3540826517        8.8832522903        7.1557855336
  H        17.7956796070        9.0729587806       10.1556499112
  H        15.0419614831        8.5559051314       11.1113220537
  H         7.8232314011        8.8989137361       10.2227692195
  H         7.5867830259       10.4328884590       10.8947403110
  H         7.4539885770       10.1402433299        9.0157166062
  H        10.5067613733       12.2649048630       10.0370899259
  H         8.8760435851       12.4944904224        9.3260672111
  H         9.0398652195       12.1671718101       11.1169950453
  H        10.4965574070        4.5487715363        7.0238950866
  H        11.2874919871        6.0041957737        6.6486341029
  H        12.2659902986        9.1485665102       11.9359858375
  H        11.9432031168       11.1801552484        9.1108912122
  C        14.4556810167       10.1696033870        5.1363969992
  H        20.1662883268        9.8053122916        7.4872763278
  H         9.4090048180        5.7544657174        9.9139649748
  H        14.9260824024        9.4464018561        4.3764517286
  H        13.2981193115       10.2377249145        5.0072106962
  H        14.8499794221       11.2221608168        4.8247499712
  H        10.0163252300       10.1294665753       10.6725752217
      57
 i =     1032, time =      516.000, E =      -287.9225654210
  C        17.3035516905        9.8287357771        5.6821560843
  C        16.3345825925        9.7359837763        6.7560090978
  C        16.7861731711        9.5560003272        8.1156243268
  C        18.2219608915        9.4598488503        8.3888852782
  C        19.1059222173        9.6573206623        7.2473235612
  C        18.6765608595        9.8843637570        5.9892032432
  C        15.8644078371        9.3223999931        9.2044580490
  C        14.4354981472        9.5362031979        9.0093912393
  C        13.9750005940       10.2063809705        7.7357137137
  C        14.8110786194        9.6174763860        6.5395914105
  C        13.6182028039        9.0302955190       10.0235797573
  C        12.0993716817        9.1078487399        9.9024796546
  C        11.7255548182       10.1334441298        8.8065586003
  C        12.5074322980        9.8798822752        7.5059148616
  C        11.3642975441        7.7064366298        9.6286579274
  C        10.4977098127        7.5754671953        8.4892611607
  C         9.6123348203        8.6023555815        8.1526884428
  C        10.1264375464       10.0306501802        8.5506132627
  N         9.3982922647       10.4382943426        9.9190243683
  C         9.4641530299       11.9394852611       10.1017656645
  O        11.6880380011        9.5565110102       11.2297598132
  O        11.4676606524        6.7917607597       10.4703903735
  C        10.1745803439        6.1086599706        8.2444258277
  O         9.3616997327        5.3556447790        9.0282189068
  O         8.5385604946        8.6142259541        7.5481574283
  O        14.0136617936        8.4744640491       11.1476451284
  O        14.4855544148        8.1428609985        6.5839334826
  O        16.3556095993        8.9522869403       10.3692834065
  O        18.5829409828        9.2575328644        9.6209120919
  N        10.4831131179        5.5479308522        7.1021294659
  C         7.9637959528        9.9798372338       10.0066576887
  H        16.9464938059        9.9200308611        4.6884247512
  H        19.3788589757       10.2002937614        5.1904127368
  H         9.7732735760       10.7540332899        7.7458457181
  H        15.3488330629        7.6605521211        6.3843702272
  H        14.1669495891       11.2541382300        7.8437850361
  H        12.1839255323       10.6023328746        6.7634742133
  H        12.3557128690        8.8794924908        7.1502429495
  H        17.7866897651        9.0672550977       10.1529751861
  H        15.0328132516        8.5506383793       11.1108275980
  H         7.8369887395        8.8925437319       10.2272795175
  H         7.5783020081       10.4320274847       10.8938625323
  H         7.4576027636       10.1233888007        9.0173402348
  H        10.5092932768       12.2659735980       10.0166762397
  H         8.8788908079       12.5033851546        9.3291582369
  H         9.0445223093       12.1685046348       11.1198329795
  H        10.5013572302        4.5635829056        7.0279209700
  H        11.2878269571        6.0115343311        6.6592063371
  H        12.2596244352        9.1453378779       11.9405818543
  H        11.9498565329       11.1716333695        9.1113109341
  C        14.4540103668       10.1674443246        5.1354665076
  H        20.1630141230        9.8032991910        7.4770263499
  H         9.3989566932        5.7645200446        9.9051019213
  H        14.9268260418        9.4474910201        4.3738729419
  H        13.2963996631       10.2339031516        5.0104399826
  H        14.8487382029       11.2089893290        4.8273378063
  H        10.0139755595       10.1169069090       10.6769675486
      57
 i =     1033, time =      516.500, E =      -287.9252552287
  C        17.3048936076        9.8294740300        5.6794546555
  C        16.3347823361        9.7391243947        6.7556932137
  C        16.7860800213        9.5559160923        8.1128900075
  C        18.2199620491        9.4608936874        8.3892822859
  C        19.1047292700        9.6571353316        7.2468064841
  C        18.6774749072        9.8863763949        5.9905306695
  C        15.8645946454        9.3183900233        9.2039659696
  C        14.4356565143        9.5376962838        9.0072629959
  C        13.9753558817       10.2045670536        7.7355151774
  C        14.8112267590        9.6177293410        6.5379037717
  C        13.6190715719        9.0303438757       10.0254155121
  C        12.1020367744        9.1101627566        9.9026266606
  C        11.7254722174       10.1307283239        8.8071873611
  C        12.5089508347        9.8813486294        7.5116583503
  C        11.3645457710        7.7030134254        9.6285872162
  C        10.4991497713        7.5802787369        8.4894636429
  C         9.6133060502        8.6047216833        8.1497864985
  C        10.1242244308       10.0311504602        8.5491482943
  N         9.3956872485       10.4392114300        9.9188393911
  C         9.4611027411       11.9397398334       10.0989324735
  O        11.6916109942        9.5554605009       11.2313876610
  O        11.4676854246        6.7931525885       10.4682920652
  C        10.1719556860        6.1125856854        8.2452400398
  O         9.3633530058        5.3565752248        9.0285350202
  O         8.5394494001        8.6171248792        7.5496522562
  O        14.0153297956        8.4762419369       11.1482987454
  O        14.4830137310        8.1430355099        6.5843526409
  O        16.3524305186        8.9485008025       10.3681475614
  O        18.5846050647        9.2573597930        9.6185665490
  N        10.4867348264        5.5455879442        7.1017052815
  C         7.9641720150        9.9733315521       10.0066042892
  H        16.9486388943        9.9195690373        4.6799024271
  H        19.3774362483       10.1976150425        5.2072439272
  H         9.7758244636       10.7437205409        7.7500395552
  H        15.3442095359        7.6632525952        6.3878251357
  H        14.1568979785       11.2459734983        7.8423042980
  H        12.1805902715       10.5841009097        6.7569496002
  H        12.3575653083        8.8743389432        7.1439793965
  H        17.7743645116        9.0608556127       10.1524580852
  H        15.0247039082        8.5453285633       11.1106914503
  H         7.8525808009        8.8871606270       10.2309839605
  H         7.5678376557       10.4333592900       10.8937786480
  H         7.4618500899       10.1074567659        9.0213244121
  H        10.5114848012       12.2668024792        9.9968080953
  H         8.8822663317       12.5105496677        9.3334197446
  H         9.0503243098       12.1696994482       11.1207192364
  H        10.5051028243        4.5744157480        7.0315263989
  H        11.2869496196        6.0188181911        6.6689960103
  H        12.2521433996        9.1423999731       11.9427801556
  H        11.9566319011       11.1622205683        9.1123802629
  C        14.4521239601       10.1653476168        5.1342810034
  H        20.1596599862        9.8005172747        7.4668519315
  H         9.3886741170        5.7752265790        9.8979361724
  H        14.9249901190        9.4506870083        4.3733530003
  H        13.2994026486       10.2290402209        5.0134214487
  H        14.8465193534       11.1924733242        4.8322999733
  H        10.0119409122       10.1022221411       10.6825503859
      57
 i =     1034, time =      517.000, E =      -287.9282877861
  C        17.3058815386        9.8302296120        5.6772442515
  C        16.3351648080        9.7421671895        6.7553187847
  C        16.7861673004        9.5557912442        8.1100293662
  C        18.2176244628        9.4620320365        8.3891359304
  C        19.1037138551        9.6569892113        7.2469649148
  C        18.6781597748        9.8884366803        5.9915716754
  C        15.8648289190        9.3145144749        9.2035351295
  C        14.4359797542        9.5389679481        9.0054766188
  C        13.9758110510       10.2022718729        7.7352623269
  C        14.8115422203        9.6179220169        6.5361351990
  C        13.6198018277        9.0305053997       10.0267245297
  C        12.1047782457        9.1123976219        9.9028756099
  C        11.7249801303       10.1280063405        8.8077982916
  C        12.5104053193        9.8829696266        7.5174465022
  C        11.3649059688        7.6997493896        9.6286907376
  C        10.5006420779        7.5845628798        8.4895093503
  C         9.6143372065        8.6074763337        8.1469176056
  C        10.1222527085       10.0316864404        8.5478812512
  N         9.3931276600       10.4402547181        9.9183648665
  C         9.4579976987       11.9401275805       10.0961726385
  O        11.6950940824        9.5544856080       11.2330144627
  O        11.4677464817        6.7945305502       10.4661879157
  C        10.1691183930        6.1165654979        8.2463566438
  O         9.3650693419        5.3576126315        9.0286296105
  O         8.5402145201        8.6198932588        7.5510468759
  O        14.0170071084        8.4779461641       11.1490196336
  O        14.4806988285        8.1432715310        6.5846499141
  O        16.3490569458        8.9447348949       10.3669195411
  O        18.5867247676        9.2572426203        9.6162266823
  N        10.4905928230        5.5436678946        7.1013256855
  C         7.9645757970        9.9666079094       10.0065166506
  H        16.9505299882        9.9195226024        4.6697518060
  H        19.3759150813       10.1940059485        5.2243948941
  H         9.7788409288       10.7321401297        7.7561399371
  H        15.3367174517        7.6676583616        6.3917954869
  H        14.1471605088       11.2411106861        7.8404237611
  H        12.1758118579       10.5664171949        6.7495164912
  H        12.3597549736        8.8685461396        7.1375249262
  H        17.7597785583        9.0540528631       10.1535379129
  H        15.0183378789        8.5400596831       11.1109706061
  H         7.8697102665        8.8827505169       10.2339243554
  H         7.5557799036       10.4365090954       10.8939743755
  H         7.4664492067       10.0926795715        9.0272192298
  H        10.5128865039       12.2672269536        9.9778917515
  H         8.8858095538       12.5159219700        9.3385520879
  H         9.0572427736       12.1707651546       11.1196109579
  H        10.5078514977        4.5794440361        7.0345169288
  H        11.2851725468        6.0259617001        6.6776483170
  H        12.2439281660        9.1395815290       11.9428305184
  H        11.9634086050       11.1524074531        9.1141839017
  C        14.4500416958       10.1632879431        5.1328876190
  H        20.1565870119        9.7970378131        7.4570611740
  H         9.3782177023        5.7865553556        9.8928723061
  H        14.9206591893        9.4557370612        4.3747845343
  H        13.3068106585       10.2232322498        5.0160451936
  H        14.8435719048       11.1736180327        4.8393541427
  H        10.0098583976       10.0860939024       10.6886212642
      57
 i =     1035, time =      517.500, E =      -287.9310131683
  C        17.3064999637        9.8310130847        5.6754787199
  C        16.3357257672        9.7451084774        6.7548585408
  C        16.7864218861        9.5556230270        8.1070717250
  C        18.2149796409        9.4632608058        8.3884472741
  C        19.1028432328        9.6568799752        7.2477861663
  C        18.6785545578        9.8905187735        5.9923891977
  C        15.8650996280        9.3107869700        9.2031286451
  C        14.4364718542        9.5399999353        9.0040572904
  C        13.9763553265       10.1994900025        7.7349461798
  C        14.8120167203        9.6180491899        6.5342911063
  C        13.6204021792        9.0307972341       10.0274823913
  C        12.1075903469        9.1145264065        9.9032344168
  C        11.7240796731       10.1252697059        8.8083936725
  C        12.5117803924        9.8846383178        7.5232201157
  C        11.3653852331        7.6967022265        9.6289419142
  C        10.5021723159        7.5883073074        8.4893591152
  C         9.6154421692        8.6106191230        8.1441178584
  C        10.1205539825       10.0322120852        8.5468686790
  N         9.3906380785       10.4413919149        9.9176438713
  C         9.4549063114       11.9406390844       10.0934983286
  O        11.6984672576        9.5536107009       11.2346133982
  O        11.4678479050        6.7958654177       10.4641033384
  C        10.1661107537        6.1205630951        8.2477429001
  O         9.3668352982        5.3587666524        9.0284991452
  O         8.5408416354        8.6225287775        7.5523290498
  O        14.0186570405        8.4795778814       11.1498144837
  O        14.4785847926        8.1435880626        6.5848333502
  O        16.3455080629        8.9409804604       10.3656031665
  O        18.5892139962        9.2571614106        9.6139375815
  N        10.4946474882        5.5422623606        7.1010509492
  C         7.9650083264        9.9597012864       10.0064744771
  H        16.9523590725        9.9198372117        4.6585907780
  H        19.3749898115       10.1897977378        5.2409687702
  H         9.7820387342       10.7199805397        7.7634869501
  H        15.3269126444        7.6734075018        6.3961474444
  H        14.1379001090       11.2399330679        7.8381956636
  H        12.1696238889       10.5495316211        6.7412424470
  H        12.3624070513        8.8628129566        7.1313484115
  H        17.7439484658        9.0470942666       10.1555818971
  H        15.0142291646        8.5348462939       11.1116991037
  H         7.8882347835        8.8791570520       10.2362187996
  H         7.5424709498       10.4410271807       10.8938502523
  H         7.4711120033       10.0790870103        9.0344882808
  H        10.5131477578       12.2671214086        9.9600778477
  H         8.8891509879       12.5196139624        9.3442246509
  H         9.0652539334       12.1717482174       11.1166218586
  H        10.5097088021        4.5777459768        7.0368065088
  H        11.2828473645        6.0329936530        6.6849263982
  H        12.2353710522        9.1365914745       11.9411817670
  H        11.9701498127       11.1425864697        9.1168139052
  C        14.4477672068       10.1612039279        5.1313393242
  H        20.1541190049        9.7929023949        7.4478379905
  H         9.3675207452        5.7984808067        9.8899404998
  H        14.9140155634        9.4622889912        4.3779064871
  H        13.3180549538       10.2165431984        5.0182317560
  H        14.8402180229       11.1534739779        4.8481946524
  H        10.0073331661       10.0690793657       10.6945166032
      57
 i =     1036, time =      518.000, E =      -287.9327327165
  C        17.3067343841        9.8318363785        5.6741017517
  C        16.3364580818        9.7479458292        6.7542870230
  C        16.7868276808        9.5554086451        8.1040454189
  C        18.2120632737        9.4645756534        8.3872292503
  C        19.1020833998        9.6568073275        7.2492468270
  C        18.6785999399        9.8925954031        5.9930569196
  C        15.8653954154        9.3072200720        9.2027062489
  C        14.4371376679        9.5407778742        9.0030233861
  C        13.9769834548       10.1962469703        7.7345606550
  C        14.8126412444        9.6181053330        6.5323762310
  C        13.6208838702        9.0312315447       10.0276755688
  C        12.1104663167        9.1165249953        9.9037090663
  C        11.7227733606       10.1225096012        8.8089775443
  C        12.5130582250        9.8862624426        7.5289149201
  C        11.3659891340        7.6939260631        9.6293112418
  C        10.5037257921        7.5915075635        8.4889757529
  C         9.6166348441        8.6141452833        8.1414209391
  C        10.1191612429       10.0326745713        8.5461757163
  N         9.3882392202       10.4425904951        9.9167183488
  C         9.4518957044       11.9412553185       10.0909152632
  O        11.7017050855        9.5528638178       11.2361506119
  O        11.4679939254        6.7971282720       10.4620640736
  C        10.1629775330        6.1245449153        8.2493655637
  O         9.3686364182        5.3600552150        9.0281582122
  O         8.5413184562        8.6250312155        7.5534891213
  O        14.0202510688        8.4811411786       11.1506872492
  O        14.4766284571        8.1440133155        6.5849147374
  O        16.3418027358        8.9372271366       10.3642049422
  O        18.5919885280        9.2570967586        9.6117353158
  N        10.4988595420        5.5413889439        7.1009348158
  C         7.9654728685        9.9526535284       10.0065634491
  H        16.9543325719        9.9204516046        4.6471128478
  H        19.3753772223       10.1853261310        5.2560644403
  H         9.7850932421       10.7080225532        7.7713034146
  H        15.3156144429        7.6799872949        6.4006927405
  H        14.1292177011       11.2424436994        7.8356419401
  H        12.1621163245       10.5335869519        6.7322953543
  H        12.3656253715        8.8577674911        7.1258971503
  H        17.7278324753        9.0402203750       10.1579950177
  H        15.0127385583        8.5296972654       11.1128899008
  H         7.9080021594        8.8761622631       10.2380077041
  H         7.5282847033       10.4464256066       10.8928001862
  H         7.4755123388       10.0666957007        9.0425057493
  H        10.5120109780       12.2663948297        9.9434944377
  H         8.8918888952       12.5218039058        9.3500507668
  H         9.0742822834       12.1727170892       11.1119950516
  H        10.5107702678        4.5693935265        7.0383831465
  H        11.2803422152        6.0399606982        6.6906038372
  H        12.2269300084        9.1330699273       11.9384051453
  H        11.9768184083       11.1331294249        9.1203529101
  C        14.4453100325       10.1590249797        5.1297061287
  H        20.1525502043        9.7881462647        7.4393552146
  H         9.3565207824        5.8108497505        9.8888940886
  H        14.9053429767        9.4698726478        4.3823255675
  H        13.3323039923       10.2090550021        5.0198958096
  H        14.8368675876       11.1332862023        4.8584601620
  H        10.0040092071       10.0517394487       10.6996133132
      57
 i =     1037, time =      518.500, E =      -287.9328781918
  C        17.3065727083        9.8327077826        5.6730598259
  C        16.3373478250        9.7506631042        6.7535842739
  C        16.7873640335        9.5551465634        8.1009931543
  C        18.2089301118        9.4659641786        8.3855120890
  C        19.1014061020        9.6567734892        7.2513062814
  C        18.6782453056        9.8946302125        5.9936468836
  C        15.8657030141        9.3038434783        9.2022285094
  C        14.4379789595        9.5412876530        9.0023910990
  C        13.9776915879       10.1926164822        7.7341048706
  C        14.8134025647        9.6180841754        6.5304048575
  C        13.6212584169        9.0318130095       10.0273010160
  C        12.1133829826        9.1183618277        9.9043011776
  C        11.7210731735       10.1197338510        8.8095532851
  C        12.5142124677        9.8877593555        7.5344340759
  C        11.3667187747        7.6914850749        9.6297652208
  C        10.5052795685        7.5941509407        8.4883287616
  C         9.6179220574        8.6180269326        8.1388704226
  C        10.1181140177       10.0330160418        8.5458747643
  N         9.3859584261       10.4438132226        9.9156310425
  C         9.4490440642       11.9419456921       10.0884354283
  O        11.7047627487        9.5522784172       11.2375804950
  O        11.4681879068        6.7982844621       10.4601062557
  C        10.1597803130        6.1284605242        8.2511812537
  O         9.3704480445        5.3614957565        9.0276392185
  O         8.5416332207        8.6273892919        7.5545142521
  O        14.0217635561        8.4826346249       11.1516344143
  O        14.4747815445        8.1445805884        6.5849084791
  O        16.3379789511        8.9334828632       10.3627411510
  O        18.5949566079        9.2570314045        9.6096557318
  N        10.5031703970        5.5409963306        7.1010230862
  C         7.9659725504        9.9455472239       10.0068664770
  H        16.9566343608        9.9213004883        4.6360769782
  H        19.3777284497       10.1809167592        5.2687904602
  H         9.7876461004       10.6971510176        7.7787072203
  H        15.3039237682        7.6867253196        6.4051763703
  H        14.1212041080       11.2482498202        7.8327698992
  H        12.1534759633       10.5187090568        6.7229888308
  H        12.3694675712        8.8539467443        7.1216005651
  H        17.7123415734        9.0336783590       10.1602613966
  H        15.0140316894        8.5246463308       11.1145253109
  H         7.9287508166        8.8735173861       10.2394383636
  H         7.5136749668       10.4521840148       10.8902808567
  H         7.4792864887       10.0555656743        9.0505564447
  H        10.5093321668       12.2649994228        9.9283229059
  H         8.8935954141       12.5227082541        9.3555829220
  H         9.0841579890       12.1737549584       11.1061193935
  H        10.5111190595        4.5554897247        7.0392928355
  H        11.2780222509        6.0468756279        6.6944533228
  H        12.2191302911        9.1286352897       11.9351528766
  H        11.9833362936       11.1244072217        9.1248447466
  C        14.4427012381       10.1566877211        5.1280810127
  H        20.1521196930        9.7828202260        7.4318109109
  H         9.3452287234        5.8233319327        9.8892645709
  H        14.8950707040        9.4778701960        4.3874984664
  H        13.3483848059       10.2009074898        5.0209393725
  H        14.8340141259       11.1145402040        4.8696995185
  H         9.9996175048       10.0347021710       10.7033464640
      57
 i =     1038, time =      519.000, E =      -287.9313459103
  C        17.3060058528        9.8336485805        5.6722849178
  C        16.3383913613        9.7532850291        6.7527228038
  C        16.7880161042        9.5548316880        8.0979105347
  C        18.2055920488        9.4674333378        8.3833105781
  C        19.1007780479        9.6567824386        7.2539461719
  C        18.6774519716        9.8966222430        5.9942314613
  C        15.8660132979        9.3006354409        9.2016490932
  C        14.4390100650        9.5415272108        9.0021591545
  C        13.9784895952       10.1886447958        7.7335739263
  C        14.8142977350        9.6179787481        6.5283619588
  C        13.6215457896        9.0325492392       10.0263623339
  C        12.1163583982        9.1200354575        9.9050193396
  C        11.7189694357       10.1169139139        8.8101356891
  C        12.5152327072        9.8890874056        7.5397621205
  C        11.3675847502        7.6894021056        9.6302757757
  C        10.5068335547        7.5962711795        8.4873830607
  C         9.6193282072        8.6222884102        8.1364678659
  C        10.1174330155       10.0331871995        8.5460305312
  N         9.3837825160       10.4450437972        9.9144026997
  C         9.4463795453       11.9426835772       10.0860262404
  O        11.7076417694        9.5518779751       11.2388795737
  O        11.4684358819        6.7993177124       10.4582362292
  C        10.1565342197        6.1323212244        8.2531719847
  O         9.3722709569        5.3631311547        9.0269776573
  O         8.5417819809        8.6296283856        7.5554095258
  O        14.0232046093        8.4840814843       11.1526632241
  O        14.4729587664        8.1453356589        6.5848306286
  O        16.3340163308        8.9296980837       10.3612083131
  O        18.5980793736        9.2569494601        9.6076920794
  N        10.5075896689        5.5409742120        7.1013547775
  C         7.9665192272        9.9383608643       10.0074609971
  H        16.9594494140        9.9223354010        4.6260269997
  H        19.3825617829       10.1767537800        5.2786361428
  H         9.7893924413       10.6880600190        7.7849428997
  H        15.2929094735        7.6929707561        6.4093857079
  H        14.1137917261       11.2567209142        7.8295242749
  H        12.1438130329       10.5047221791        6.7135820323
  H        12.3740149830        8.8516878806        7.1187618665
  H        17.6980128861        9.0275806472       10.1620069094
  H        15.0180518545        8.5196542094       11.1165882149
  H         7.9505190866        8.8709086620       10.2406870632
  H         7.4988648827       10.4578916636       10.8858144523
  H         7.4821406801       10.0455646339        9.0580516013
  H        10.5050448095       12.2629089335        9.9144796163
  H         8.8938785543       12.5225828650        9.3604552644
  H         9.0948164916       12.1749775248       11.0994050168
  H        10.5108450168        4.5376596184        7.0396405018
  H        11.2761653970        6.0538364042        6.6963516614
  H        12.2123498897        9.1228434091       11.9320156233
  H        11.9897088120       11.1165853149        9.1303701321
  C        14.4399456774       10.1540986492        5.1265429837
  H        20.1529675126        9.7768847338        7.4252680786
  H         9.3335124517        5.8357011048        9.8904389425
  H        14.8835661247        9.4856929603        4.3928460698
  H        13.3651087543       10.1921376713        5.0212773457
  H        14.8321309003       11.0984687029        4.8816245681
  H         9.9939106290       10.0182996122       10.7053184714
      57
 i =     1039, time =      519.500, E =      -287.9287805658
  C        17.3050339972        9.8346661619        5.6717296600
  C        16.3395682809        9.7557944005        6.7516895094
  C        16.7887588918        9.5544634602        8.0948384714
  C        18.2021127819        9.4689673434        8.3806748936
  C        19.1001837114        9.6568408177        7.2571090040
  C        18.6762118784        9.8985470403        5.9948567380
  C        15.8663120031        9.2976251051        9.2009308548
  C        14.4402319793        9.5414911252        9.0023276903
  C        13.9793777830       10.1844528247        7.7329721564
  C        14.8153109033        9.6177820174        6.5262634411
  C        13.6217628569        9.0334333398       10.0248807857
  C        12.1193629648        9.1215186137        9.9058609677
  C        11.7164836860       10.1140709733        8.8107339867
  C        12.5160903878        9.8901992743        7.5448003976
  C        11.3685851729        7.6877319588        9.6308075464
  C        10.5083638418        7.5978681731        8.4861171554
  C         9.6208544754        8.6268879644        8.1342509275
  C        10.1171481683       10.0331446389        8.5467003722
  N         9.3817270807       10.4462505535        9.9130646430
  C         9.4439635963       11.9434278951       10.0836852550
  O        11.7103014863        9.5516901380       11.2400087754
  O        11.4687404766        6.8001954198       10.4564892189
  C        10.1533066602        6.1360806987        8.2552909971
  O         9.3740753201        5.3649829398        9.0262217877
  O         8.5417592604        8.6317387817        7.5561668612
  O        14.0245736742        8.4854841081       11.1537630390
  O        14.4711028218        8.1463142916        6.5846972331
  O        16.3299524783        8.9258803745       10.3596270136
  O        18.6012804615        9.2568384245        9.6058594807
  N        10.5120661078        5.5411937656        7.1019601202
  C         7.9671166284        9.9311818903       10.0084028289
  H        16.9628799063        9.9235022473        4.6175840109
  H        19.3900957444       10.1729797542        5.2851755453
  H         9.7900460451       10.6814950158        7.7892586878
  H        15.2838254862        7.6979668688        6.4130445248
  H        14.1070164969       11.2669105312        7.8258862560
  H        12.1334129970       10.4916272268        6.7045355909
  H        12.3792549420        8.8512339864        7.1176788007
  H        17.6854964928        9.0221034095       10.1629255264
  H        15.0244877849        8.5147675282       11.1190117587
  H         7.9730100178        8.8680615604       10.2419071597
  H         7.4842774817       10.4630921250       10.8790925636
  H         7.4837702263       10.0366984013        9.0643465799
  H        10.4992438489       12.2601620095        9.9020727519
  H         8.8923575306       12.5216674078        9.3642519712
  H         9.1060076004       12.1764969806       11.0924390155
  H        10.5100420354        4.5180963391        7.0395378717
  H        11.2749971961        6.0607949634        6.6961815994
  H        12.2069956599        9.1153757900       11.9295314224
  H        11.9958205323       11.1098685544        9.1369019440
  C        14.4371047761       10.1512168523        5.1251998975
  H        20.1551265156        9.7703714787        7.4198808373
  H         9.3214425782        5.8474996964        9.8917400806
  H        14.8714282303        9.4925705587        4.3976239626
  H        13.3808259032       10.1829252166        5.0208093583
  H        14.8316899072       11.0864565822        4.8938090874
  H         9.9867993726       10.0030759482       10.7051964559
      57
 i =     1040, time =      520.000, E =      -287.9263246816
  C        17.3036620692        9.8357719705        5.6713501130
  C        16.3408606976        9.7581874662        6.7504707531
  C        16.7895692727        9.5540403982        8.0917994819
  C        18.1985411307        9.4705569208        8.3776510521
  C        19.0996131478        9.6569571775        7.2607446544
  C        18.6745431210        9.9003999699        5.9955489738
  C        15.8665865977        9.2948232801        9.2000376498
  C        14.4416500927        9.5411798438        9.0028869596
  C        13.9803603601       10.1801495588        7.7323025606
  C        14.8164297063        9.6174859050        6.5241152656
  C        13.6219301970        9.0344567351       10.0228845096
  C        12.1223797601        9.1227953670        9.9068252901
  C        11.7136321932       10.1112194310        8.8113639180
  C        12.5167631470        9.8910703811        7.5494835913
  C        11.3697215752        7.6865118273        9.6313286896
  C        10.5098547515        7.5989591301        8.4845106727
  C         9.6225058694        8.6317998096        8.1322400302
  C        10.1172749113       10.0328650177        8.5479205795
  N         9.3797903448       10.4474124112        9.9116352888
  C         9.4418294033       11.9441411712       10.0813896239
  O        11.7127254378        9.5517316004       11.2409481871
  O        11.4691050733        6.8008925807       10.4548885902
  C        10.1501487691        6.1397161542        8.2574998348
  O         9.3758394200        5.3670787425        9.0254165485
  O         8.5415640762        8.6337234646        7.5567854591
  O        14.0258881621        8.4868529071       11.1549253310
  O        14.4691589936        8.1475476350        6.5845212829
  O        16.3258039913        8.9220176073       10.3580102510
  O        18.6045075823        9.2566876208        9.6041545919
  N        10.5165789418        5.5415285641        7.1028637424
  C         7.9677685971        9.9240564462       10.0097276126
  H        16.9669863760        9.9247624022        4.6111906503
  H        19.4002454474       10.1695884283        5.2883692387
  H         9.7894353433       10.6779413073        7.7911665091
  H        15.2776743541        7.7010980301        6.4159455798
  H        14.1008722257       11.2778088886        7.8218242541
  H        12.1225370017       10.4793288040        6.6962833851
  H        12.3851642871        8.8526582988        7.1185549135
  H        17.6752591819        9.0173564517       10.1628120023
  H        15.0328508289        8.5100196490       11.1217157305
  H         7.9960277061        8.8647166355       10.2432477231
  H         7.4702199628       10.4674189170       10.8699304863
  H         7.4839693561       10.0288811901        9.0689726126
  H        10.4921208731       12.2568293405        9.8910946060
  H         8.8887217862       12.5201661247        9.3666590584
  H         9.1175173387       12.1784368016       11.0858219192
  H        10.5088135853        4.4988882040        7.0390988263
  H        11.2746186927        6.0676843115        6.6939143114
  H        12.2032857849        9.1060020538       11.9280243894
  H        12.0015650970       11.1043143500        9.1443980737
  C        14.4342427926       10.1480176176        5.1241460047
  H        20.1585108633        9.7632719721        7.4157431400
  H         9.3090553819        5.8583391174        9.8925194287
  H        14.8592326437        9.4977717048        4.4010843143
  H        13.3938734736       10.1734157076        5.0194452174
  H        14.8330203323       11.0794640547        4.9059680409
  H         9.9782572124        9.9894288948       10.7027880838
      57
 i =     1041, time =      520.500, E =      -287.9251378329
  C        17.3018984635        9.8369792393        5.6711113924
  C        16.3422514958        9.7604652352        6.7490538445
  C        16.7904252332        9.5535606332        8.0888063617
  C        18.1949183765        9.4721958635        8.3742821333
  C        19.0990641781        9.6571419746        7.2648080267
  C        18.6724887113        9.9021892915        5.9963130939
  C        15.8668256254        9.2922330610        9.1989361074
  C        14.4432725662        9.5405966928        9.0038211198
  C        13.9814427629       10.1758332590        7.7315672212
  C        14.8176438210        9.6170811236        6.5219192525
  C        13.6220703263        9.0356086680       10.0204060314
  C        12.1253959862        9.1238546824        9.9079121514
  C        11.7104294780       10.1083747328        8.8120461081
  C        12.5172316629        9.8916913436        7.5537651535
  C        11.3709976016        7.6857697948        9.6318106768
  C        10.5112944536        7.5995676249        8.4825433640
  C         9.6242870643        8.6370045768        8.1304473435
  C        10.1178163290       10.0323487619        8.5497027107
  N         9.3779607147       10.4485157728        9.9101228962
  C         9.4399882335       11.9447909437       10.0791048582
  O        11.7149140619        9.5520079394       11.2416958040
  O        11.4695334540        6.8013889523       10.4534514156
  C        10.1471068092        6.1432162711        8.2597627502
  O         9.3775438914        5.3694465572        9.0246001136
  O         8.5411984044        8.6355905228        7.5572680197
  O        14.0271750002        8.4882025123       11.1561417512
  O        14.4670924245        8.1490546990        6.5843100977
  O        16.3215773672        8.9180892481       10.3563665425
  O        18.6077227053        9.2564878406        9.6025645190
  N        10.5211267334        5.5418741368        7.1040872896
  C         7.9684760570        9.9170071018       10.0114475876
  H        16.9717816071        9.9260921625        4.6071352687
  H        19.4126244177       10.1664484553        5.2885010218
  H         9.7875253750       10.6776002190        7.7904925724
  H        15.2750577519        7.7019711612        6.4179728625
  H        14.0953483671       11.2884331629        7.8173087718
  H        12.1114279496       10.4677072139        6.6892295297
  H        12.3917035665        8.8558871253        7.1215189949
  H        17.6676736512        9.0134128867       10.1615301826
  H        15.0425456072        8.5054488786       11.1246049414
  H         8.0194263846        8.8606623101       10.2448414388
  H         7.4569163995       10.4705861431       10.8582673827
  H         7.4826426640       10.0219690678        9.0716592249
  H        10.4839594396       12.2530129444        9.8814712828
  H         8.8827432923       12.5182130432        9.3674776115
  H         9.1291582455       12.1809208744       11.0801373322
  H        10.5072653535        4.4818320556        7.0384237209
  H        11.2749968562        6.0743841173        6.6895983180
  H        12.2012456258        9.0946282448       11.9275600224
  H        12.0068234079       11.0998655782        9.1527923513
  C        14.4314298779       10.1445064155        5.1234581649
  H        20.1629277085        9.7555530790        7.4129182488
  H         9.2963766873        5.8679013174        9.8922277434
  H        14.8475119707        9.5006465944        4.4025287060
  H        13.4026988452       10.1637357368        5.0171088197
  H        14.8362465778       11.0779372595        4.9179528114
  H         9.9683240491        9.9776575728       10.6980221429
      57
 i =     1042, time =      521.000, E =      -287.9257884555
  C        17.2997704345        9.8382922530        5.6709912109
  C        16.3437122595        9.7626128915        6.7474396800
  C        16.7912985595        9.5530262163        8.0858886332
  C        18.1913094868        9.4738667329        8.3706361218
  C        19.0985464302        9.6574055612        7.2692239776
  C        18.6701296310        9.9039177217        5.9971304497
  C        15.8670171045        9.2898728315        9.1976066588
  C        14.4450956254        9.5397523433        9.0051008830
  C        13.9826216108       10.1716235786        7.7307735006
  C        14.8189343717        9.6165603708        6.5196926314
  C        13.6222055517        9.0368668188       10.0175021835
  C        12.1283764311        9.1246806903        9.9091125699
  C        11.7069163461       10.1055777686        8.8127998328
  C        12.5174761637        9.8920606415        7.5575813071
  C        11.3724083158        7.6855315433        9.6322252925
  C        10.5126627488        7.5997173625        8.4802137077
  C         9.6261863948        8.6424441712        8.1288917288
  C        10.1187575986       10.0316266243        8.5520160319
  N         9.3762335586       10.4495450005        9.9085388350
  C         9.4384437169       11.9453467496       10.0768079893
  O        11.7168654800        9.5525099713       11.2422616581
  O        11.4700260497        6.8016650193       10.4522008784
  C        10.1442462561        6.1465493814        8.2620276227
  O         9.3791580987        5.3720927397        9.0238093870
  O         8.5406703055        8.6373361244        7.5576160873
  O        14.0284550305        8.4895382859       11.1573937688
  O        14.4649153561        8.1508241260        6.5840654927
  O        16.3173074376        8.9141023070       10.3547133326
  O        18.6108724937        9.2562327569        9.6010831941
  N        10.5256871837        5.5421524954        7.1056381150
  C         7.9692302824        9.9100931491       10.0135348430
  H        16.9771881993        9.9274721109        4.6055798452
  H        19.4264896376       10.1633614316        5.2861104540
  H         9.7844480082       10.6803694173        7.7874132090
  H        15.2760592346        7.7004876839        6.4191089187
  H        14.0904857921       11.2978106933        7.8123571214
  H        12.1003942007       10.4567416056        6.6837828816
  H        12.3987619776        8.8606741748        7.1265995861
  H        17.6631029892        9.0103493661       10.1590104698
  H        15.0528568667        8.5011398494       11.1275464026
  H         8.0428982254        8.8557953891       10.2467839121
  H         7.4446174367       10.4723667955       10.8442652888
  H         7.4798325378       10.0158217461        9.0723397193
  H        10.4751954848       12.2488763326        9.8731503592
  H         8.8743485359       12.5158672075        9.3666410578
  H         9.1406844066       12.1840400340       11.0759455004
  H        10.5055119296        4.4684745699        7.0375998201
  H        11.2759721012        6.0806664748        6.6833901020
  H        12.2007217685        9.0814191423       11.9279346285
  H        12.0114178388       11.0964027753        9.1619232398
  C        14.4287563369       10.1407507312        5.1231928515
  H        20.1680572768        9.7472296256        7.4114692422
  H         9.2835260512        5.8758733025        9.8904439968
  H        14.8368022566        9.5006833832        4.4013846868
  H        13.4060124872       10.1540717129        5.0137747049
  H        14.8412162793       11.0817433091        4.9296463213
  H         9.9571900082        9.9680624290       10.6909868907
      57
 i =     1043, time =      521.500, E =      -287.9280981522
  C        17.2973010484        9.8397220897        5.6709772708
  C        16.3452218237        9.7646297553        6.7456243160
  C        16.7921664326        9.5524369012        8.0830527864
  C        18.1877545587        9.4755625435        8.3667606454
  C        19.0980722123        9.6577600342        7.2739412869
  C        18.6675492873        9.9056025751        5.9979763971
  C        15.8671525251        9.2877416055        9.1960304980
  C        14.4471245724        9.5386572743        9.0066955652
  C        13.9838986766       10.1676004434        7.7299241433
  C        14.8202900886        9.6159133548        6.5174392473
  C        13.6223593188        9.0382126965       10.0142211745
  C        12.1313030024        9.1252667197        9.9104229275
  C        11.7031174233       10.1028555201        8.8136511620
  C        12.5174834943        9.8921916732        7.5609097508
  C        11.3739566937        7.6858092618        9.6325518126
  C        10.5139501441        7.5994394703        8.4775119325
  C         9.6281990773        8.6480903912        8.1275758609
  C        10.1200740506       10.0307501023        8.5548132742
  N         9.3745872515       10.4504975982        9.9068774783
  C         9.4371664558       11.9457912314       10.0744617341
  O        11.7186026462        9.5532180282       11.2426751851
  O        11.4705854925        6.8017095256       10.4511464228
  C        10.1416129274        6.1497101333        8.2642562294
  O         9.3806625049        5.3750317719        9.0230663743
  O         8.5399893115        8.6389691112        7.5578363289
  O        14.0297563038        8.4908730044       11.1586689931
  O        14.4626606868        8.1528332297        6.5837810813
  O        16.3130020728        8.9100405234       10.3530540692
  O        18.6139290164        9.2559161445        9.5996921151
  N        10.5302755300        5.5423182969        7.1075268005
  C         7.9700228555        9.9033154723       10.0159448064
  H        16.9831039247        9.9289050569        4.6065007242
  H        19.4410014760       10.1600633857        5.2818967703
  H         9.7804637894       10.6858658043        7.7824146146
  H        15.2801903851        7.6968691592        6.4194612041
  H        14.0863051970       11.3051725142        7.8069760887
  H        12.0896508790       10.4463672794        6.6802395027
  H        12.4062460803        8.8666475102        7.1337633296
  H        17.6618206098        9.0081994825       10.1552182437
  H        15.0631374481        8.4971613146       11.1304115886
  H         8.0662701683        8.8500846148       10.2491501083
  H         7.4334172680       10.4726425463       10.8281534284
  H         7.4757029396       10.0102147151        9.0711853546
  H        10.4662923532       12.2445887880        9.8659745687
  H         8.8635526291       12.5130798160        9.3642368469
  H         9.1519612853       12.1878705621       11.0736462015
  H        10.5036501133        4.4598541239        7.0366911064
  H        11.2772838758        6.0862965185        6.6754893041
  H        12.2013870401        9.0666379972       11.9287109444
  H        12.0151881451       11.0937080562        9.1716506007
  C        14.4262800048       10.1368244334        5.1233697487
  H        20.1735391060        9.7382683517        7.4114244146
  H         9.2705377768        5.8820980241        9.8869084517
  H        14.8274307855        9.4976275766        4.3973175526
  H        13.4031393824       10.1445370205        5.0094567667
  H        14.8475518514       11.0901842911        4.9410950905
  H         9.9450664377        9.9607772333       10.6818729457
      57
 i =     1044, time =      522.000, E =      -287.9311926809
  C        17.2945461629        9.8412640084        5.6710690259
  C        16.3467422122        9.7664943011        6.7436271892
  C        16.7929976650        9.5517993504        8.0803300473
  C        18.1843268737        9.4772592265        8.3627425983
  C        19.0976622205        9.6582136724        7.2788587908
  C        18.6648635772        9.9072438336        5.9988147375
  C        15.8672247355        9.2858565118        9.1942142808
  C        14.4493418030        9.5373367320        9.0085510416
  C        13.9852607946       10.1638698563        7.7290308055
  C        14.8216857626        9.6151363625        6.5151866336
  C        13.6225528039        9.0396114088       10.0106506098
  C        12.1341262457        9.1256031585        9.9118243824
  C        11.6991002543       10.1002645580        8.8146188303
  C        12.5172450823        9.8921068019        7.5637106470
  C        11.3756295332        7.6866019653        9.6327717550
  C        10.5151361273        7.5987720137        8.4744629473
  C         9.6302954440        8.6538545841        8.1265093884
  C        10.1217167354       10.0297972242        8.5579972558
  N         9.3730115784       10.4513683180        9.9051426057
  C         9.4361196774       11.9461129110       10.0720580165
  O        11.7201384741        9.5540951267       11.2429712836
  O        11.4712080008        6.8015163553       10.4503027862
  C        10.1392762587        6.1526652777        8.2663863467
  O         9.3820244633        5.3782396316        9.0223907231
  O         8.5391756727        8.6404825238        7.5579352515
  O        14.0310894620        8.4922048492       11.1599408944
  O        14.4604109505        8.1550214063        6.5834482229
  O        16.3087133655        8.9059316972       10.3514045333
  O        18.6168380755        9.2555364677        9.5983858911
  N        10.5348663285        5.5423527861        7.1097402609
  C         7.9708352397        9.8967292870       10.0185839317
  H        16.9893140181        9.9303929534        4.6096993535
  H        19.4551052634       10.1563210320        5.2766601479
  H         9.7759788481       10.6934407249        7.7762641240
  H        15.2864705049        7.6916352650        6.4192206432
  H        14.0828822095       11.3098446764        7.8012459006
  H        12.0794899581       10.4366595343        6.6788421398
  H        12.4139647266        8.8732356473        7.1428219905
  H        17.6640673398        9.0070009215       10.1501973067
  H        15.0726977776        8.4936309304       11.1330344770
  H         8.0891134284        8.8436610080       10.2519581996
  H         7.4234453499       10.4713890371       10.8104640070
  H         7.4705747494       10.0049481231        9.0685686880
  H        10.4578546267       12.2403846819        9.8598196328
  H         8.8506115305       12.5097440515        9.3605201928
  H         9.1627882968       12.1924046773       11.0734804846
  H        10.5017814216        4.4566960289        7.0357521468
  H        11.2785875506        6.0909558270        6.6662325729
  H        12.2028021230        9.0508334726       11.9292966002
  H        12.0179298215       11.0915463550        9.1817105605
  C        14.4240548165       10.1328540852        5.1239701567
  H        20.1789220284        9.7287352826        7.4127962066
  H         9.2575631480        5.8864635255        9.8815748011
  H        14.8196434017        9.4915524718        4.3903349515
  H        13.3941511022       10.1353290397        5.0042841398
  H        14.8546242089       11.1020544847        4.9522734542
  H         9.9323749931        9.9559029830       10.6711045544
      57
 i =     1045, time =      522.500, E =      -287.9340706188
  C        17.2915658965        9.8429141074        5.6712759302
  C        16.3482380756        9.7681914067        6.7414702490
  C        16.7937646269        9.5511202257        8.0777392832
  C        18.1810853606        9.4789372375        8.3586594928
  C        19.0973360568        9.6587736945        7.2838837704
  C        18.6621800625        9.9088433007        5.9996151578
  C        15.8672310698        9.2842228447        9.1921735510
  C        14.4517299376        9.5358190797        9.0106078951
  C        13.9866951598       10.1605081010        7.7281037989
  C        14.8230990379        9.6142257360        6.5129573723
  C        13.6228055645        9.0410288445       10.0068775697
  C        12.1368039774        9.1256877621        9.9132984346
  C        11.6949286273       10.0978525182        8.8157223578
  C        12.5167602341        9.8918397811        7.5659750910
  C        11.3774154773        7.6878928330        9.6328747931
  C        10.5162071481        7.5977605143        8.4710945426
  C         9.6324452866        8.6596584909        8.1256904058
  C        10.1236295686       10.0288533003        8.5614622791
  N         9.3714865531       10.4521624395        9.9033272524
  C         9.4352450182       11.9463129999       10.0695933519
  O        11.7214957086        9.5550978894       11.2431904019
  O        11.4718896973        6.8010880616       10.4496739618
  C        10.1372929112        6.1553954493        8.2683632075
  O         9.3832191373        5.3816877342        9.0217884258
  O         8.5382530581        8.6418754450        7.5579231108
  O        14.0324619305        8.4935354497       11.1611854544
  O        14.4582567006        8.1573209077        6.5830556381
  O        16.3044825381        8.9017970335       10.3497711144
  O        18.6195609247        9.2550935592        9.5971543620
  N        10.5394489256        5.5422640811        7.1122630485
  C         7.9716519728        9.8903566176       10.0213441376
  H        16.9955704206        9.9319537939        4.6147950033
  H        19.4678213848       10.1519295325        5.2711679102
  H         9.7714478933       10.7023259888        7.7698408826
  H        15.2936580889        7.6854666858        6.4186297317
  H        14.0802828233       11.3113904298        7.7952540832
  H        12.0701288015       10.4276949503        6.6796973696
  H        12.4217270542        8.8797591395        7.1535100992
  H        17.6699923751        9.0067582165       10.1440319094
  H        15.0809792506        8.4906537880       11.1352586234
  H         8.1110538735        8.8367438017       10.2551968739
  H         7.4147076864       10.4686986738       10.7918289307
  H         7.4648506781        9.9997861793        9.0650035527
  H        10.4504651722       12.2364946371        9.8545034128
  H         8.8358951521       12.5056900100        9.3558699138
  H         9.1730505065       12.1975820267       11.0754434507
  H        10.4999830737        4.4592536805        7.0348166842
  H        11.2795139353        6.0943534700        6.6559866197
  H        12.2044841362        9.0346044289       11.9290593440
  H        12.0194653647       11.0896564090        9.1918469915
  C        14.4220900495       10.1289520507        5.1249364930
  H        20.1837738106        9.7186935157        7.4155669227
  H         9.2446963020        5.8890105422        9.8745932889
  H        14.8134591027        9.4828565055        4.3807844972
  H        13.3798912426       10.1266050599        4.9984590759
  H        14.8617186562       11.1159118653        4.9631886536
  H         9.9195948723        9.9533813946       10.6592388946
      57
 i =     1046, time =      523.000, E =      -287.9359111497
  C        17.2883861438        9.8446895338        5.6716200471
  C        16.3496942270        9.7697296585        6.7391509139
  C        16.7944521822        9.5503978084        8.0752591374
  C        18.1780384161        9.4806008664        8.3545298397
  C        19.0971067848        9.6594534634        7.2889927717
  C        18.6595592849        9.9104207417        6.0003664677
  C        15.8671732613        9.2828184923        9.1899068450
  C        14.4543009688        9.5341151793        9.0128292672
  C        13.9882068933       10.1575266628        7.7271409003
  C        14.8245270884        9.6131661204        6.5107436251
  C        13.6231381898        9.0424493669       10.0029400926
  C        12.1393309660        9.1255234012        9.9148448099
  C        11.6906111258       10.0956301216        8.8169949376
  C        12.5160274895        9.8914273115        7.5677432096
  C        11.3793267270        7.6896705002        9.6328587468
  C        10.5171676012        7.5964404957        8.4673965452
  C         9.6346446785        8.6655024352        8.1250986843
  C        10.1257795598       10.0279906499        8.5651479636
  N         9.3699665721       10.4529037144        9.9013925417
  C         9.4344625012       11.9464050298       10.0670424857
  O        11.7227157841        9.5561941354       11.2433736984
  O        11.4726352045        6.8004287459       10.4492487544
  C        10.1356850392        6.1579240435        8.2701600562
  O         9.3842431899        5.3853855689        9.0212463641
  O         8.5372360289        8.6431671893        7.5578118368
  O        14.0338929165        8.4948843432       11.1623957544
  O        14.4562587562        8.1596930994        6.5825869265
  O        16.3002911441        8.8976031519       10.3481322669
  O        18.6221027831        9.2545829224        9.5959699326
  N        10.5440769537        5.5420817162        7.1151121420
  C         7.9724732783        9.8841179371       10.0241447527
  H        17.0016769043        9.9336386783        4.6213287225
  H        19.4784572294       10.1466768778        5.2660165121
  H         9.7672665138       10.7118553256        7.7639367434
  H        15.3005731639        7.6789967616        6.4179254412
  H        14.0785406283       11.3095984625        7.7890200221
  H        12.0616048355       10.4194557908        6.6828063158
  H        12.4294410048        8.8855489757        7.1656462251
  H        17.6797514225        9.0074504241       10.1367628731
  H        15.0876602441        8.4882887032       11.1369663486
  H         8.1320204522        8.8295300776       10.2588737479
  H         7.4070046515       10.4647262195       10.7727187121
  H         7.4588968372        9.9944181132        9.0610146232
  H        10.4445536875       12.2330861217        9.8497539784
  H         8.8196670906       12.5006636416        9.3506777979
  H         9.1828246577       12.2033553865       11.0793321513
  H        10.4982822803        4.4674157371        7.0338847777
  H        11.2797217742        6.0962816071        6.6449895250
  H        12.2059955596        9.0183390158       11.9274152104
  H        12.0196596136       11.0877641806        9.2019436572
  C        14.4203348428       10.1251592098        5.1261959650
  H        20.1877692374        9.7080842719        7.4197405299
  H         9.2318217716        5.8899371585        9.8662025193
  H        14.8086470387        9.4720740112        4.3691650099
  H        13.3615719601       10.1183882169        4.9921672563
  H        14.8682153790       11.1304718502        4.9739723790
  H         9.9071029616        9.9529948056       10.6468022276
      57
 i =     1047, time =      523.500, E =      -287.9363729589
  C        17.2851008742        9.8465711178        5.6721255000
  C        16.3510653558        9.7710850941        6.7367169744
  C        16.7950327777        9.5496454502        8.0729157122
  C        18.1752517427        9.4822213321        8.3504519390
  C        19.0969890309        9.6602519480        7.2940604139
  C        18.6571014409        9.9119590822        6.0010518210
  C        15.8670581404        9.2816475424        9.1874668101
  C        14.4570129124        9.5322714173        9.0151304093
  C        13.9897695616       10.1549827343        7.7261592099
  C        14.8259383143        9.6119631254        6.5085826957
  C        13.6235623775        9.0438282743        9.9989555498
  C        12.1416497559        9.1251175283        9.9164304605
  C        11.6862436223       10.0936497599        8.8184431894
  C        12.5150633957        9.8909156618        7.5690299232
  C        11.3813368039        7.6918808892        9.6327269881
  C        10.5180047196        7.5948748604        8.4634368083
  C         9.6368423911        8.6712676981        8.1247227196
  C        10.1280925165       10.0272934736        8.5689262664
  N         9.3684335801       10.4536070395        9.8993321605
  C         9.4337078014       11.9464072862       10.0644430713
  O        11.7238109920        9.5573311789       11.2435517167
  O        11.4734338228        6.7995604875       10.4490205612
  C        10.1345045602        6.1602250858        8.2717151533
  O         9.3850754600        5.3892612370        9.0207525251
  O         8.5361630862        8.6443506975        7.5576161188
  O        14.0353658627        8.4962432207       11.1635402953
  O        14.4545100675        8.1620555037        6.5820366067
  O        16.2962037720        8.8934027667       10.3464947490
  O        18.6244236095        9.2540118925        9.5948286261
  N        10.5487100152        5.5418590691        7.1182489416
  C         7.9732893743        9.8780510417       10.0268456303
  H        17.0072904130        9.9354750764        4.6286038124
  H        19.4862398019       10.1405103303        5.2617809491
  H         9.7638840475       10.7212263340        7.7593860779
  H        15.3060198097        7.6729316330        6.4173290997
  H        14.0777344112       11.3044642005        7.7826988316
  H        12.0540819810       10.4121246482        6.6880114447
  H        12.4368575626        8.8897841403        7.1787762371
  H        17.6932410586        9.0090252462       10.1286175834
  H        15.0923978714        8.4866384150       11.1380147543
  H         8.1515085781        8.8224034185       10.2629085818
  H         7.4002268333       10.4597807361       10.7540478052
  H         7.4532013062        9.9886502024        9.0571975737
  H        10.4405762950       12.2303740255        9.8454032809
  H         8.8025693912       12.4945079456        9.3454686298
  H         9.1920228471       12.2095135576       11.0846885255
  H        10.4967109847        4.4805598537        7.0329513916
  H        11.2789081375        6.0965386313        6.6336855521
  H        12.2069312518        9.0027145100       11.9239187742
  H        12.0183902482       11.0856702503        9.2116910338
  C        14.4187537390       10.1215720077        5.1276352255
  H        20.1905606013        9.6970754396        7.4252359593
  H         9.2190501340        5.8895204404        9.8569641781
  H        14.8049748082        9.4601056801        4.3563878772
  H        13.3410504964       10.1108597762        4.9857577843
  H        14.8734204597       11.1442700267        4.9844973338
  H         9.8955911658        9.9544405637       10.6346778695
      57
 i =     1048, time =      524.000, E =      -287.9355984583
  C        17.2817556762        9.8485675834        5.6728266010
  C        16.3523297040        9.7722583609        6.7341825263
  C        16.7954924713        9.5488653686        8.0706919884
  C        18.1727356388        9.4837976181        8.3464531204
  C        19.0969885466        9.6611776324        7.2990461289
  C        18.6548481902        9.9134622238        6.0016767433
  C        15.8668959057        9.2806880150        9.1848779307
  C        14.4598622614        9.5303081368        9.0174601129
  C        13.9913799076       10.1528680003        7.7251601077
  C        14.8273242923        9.6106056421        6.5064760341
  C        13.6240922116        9.0451442937        9.9949764071
  C        12.1437443572        9.1244775267        9.9180455811
  C        11.6818516475       10.0919220414        8.8200916723
  C        12.5138769120        9.8903411320        7.5698893377
  C        11.3834492761        7.6944901289        9.6324879095
  C        10.5187242511        7.5931066297        8.4592299521
  C         9.6390213799        8.6769299795        8.1245365227
  C        10.1305321506       10.0268215621        8.5727392573
  N         9.3668440285       10.4543036132        9.8971056027
  C         9.4329116502       11.9463445471       10.0618007397
  O        11.7248080135        9.5584778279       11.2437487848
  O        11.4742864308        6.7985006628       10.4489712756
  C        10.1337697325        6.1623171097        8.2729971275
  O         9.3857169540        5.3932957242        9.0202783339
  O         8.5350536621        8.6454401219        7.5573495050
  O        14.0368806172        8.4976242787       11.1646075823
  O        14.4530559560        8.1643718780        6.5813945979
  O        16.2922137965        8.8891811215       10.3448349707
  O        18.6265331661        9.2533817893        9.5937056481
  N        10.5533803906        5.5416666929        7.1216827931
  C         7.9741110124        9.8720870705       10.0293563536
  H        17.0121619187        9.9375236797        4.6359616461
  H        19.4907415811       10.1333506685        5.2588089553
  H         9.7616239071       10.7298906183        7.7567936531
  H        15.3091434907        7.6677549896        6.4170029105
  H        14.0779173466       11.2961445199        7.7763526284
  H        12.0475327248       10.4057744100        6.6950996271
  H        12.4438615397        8.8917794965        7.1926361501
  H        17.7104032454        9.0114122326       10.1197635098
  H        15.0950799133        8.4857551213       11.1383074560
  H         8.1693598792        8.8156387082       10.2672734382
  H         7.3940857604       10.4541658652       10.7364427333
  H         7.4481248881        9.9822236116        9.0540228217
  H        10.4387388996       12.2284774637        9.8412285643
  H         8.7850020260       12.4870165486        9.3406716943
  H         9.2007365073       12.2159004271       11.0909840273
  H        10.4952362842        4.4978072873        7.0319678292
  H        11.2768461350        6.0950274275        6.6223088818
  H        12.2069992602        8.9880661186       11.9182529644
  H        12.0155708434       11.0831982138        9.2209654052
  C        14.4172738585       10.1182045249        5.1291560895
  H        20.1919489385        9.6856765474        7.4320318722
  H         9.2062499650        5.8881424981        9.8474330666
  H        14.8020838713        9.4477389774        4.3432619742
  H        13.3199352190       10.1040548306        4.9794891830
  H        14.8768474007       11.1562756688        4.9947702328
  H         9.8855786423        9.9573309282       10.6236100473
      57
 i =     1049, time =      524.500, E =      -287.9341039308
  C        17.2784328968        9.8506660394        5.6737504632
  C        16.3534518605        9.7732368252        6.7315920469
  C        16.7958150278        9.5480684766        8.0685928570
  C        18.1705216782        9.4853126066        8.3425992305
  C        19.0971051993        9.6622278705        7.3038585487
  C        18.6528489299        9.9149137383        6.0022498934
  C        15.8667026402        9.2799258586        9.1821991653
  C        14.4628120817        9.5282673856        9.0197412291
  C        13.9930162837       10.1511802173        7.7241553151
  C        14.8286617933        9.6090974457        6.5044475914
  C        13.6247329595        9.0463630683        9.9910949885
  C        12.1455769875        9.1236194321        9.9196612761
  C        11.6775064714       10.0904701703        8.8219444874
  C        12.5124930356        9.8897363289        7.5703722828
  C        11.3856441336        7.6974298158        9.6321565617
  C        10.5193268034        7.5911983400        8.4548393767
  C         9.6411403384        8.6824040321        8.1245135033
  C        10.1330405581       10.0266275383        8.5765010548
  N         9.3651739755       10.4550179322        9.8946978020
  C         9.4320279329       11.9462448578       10.0591549522
  O        11.7257162134        9.5595962332       11.2439768323
  O        11.4751845165        6.7972813005       10.4490798190
  C        10.1335012386        6.1641982594        8.2739649856
  O         9.3861653895        5.3974239059        9.0197945882
  O         8.5339403099        8.6464378688        7.5570285274
  O        14.0384145103        8.4990250062       11.1655753116
  O        14.4519402010        8.1665909599        6.5806609527
  O        16.2883540112        8.8849683187       10.3431446055
  O        18.6284292370        9.2527036108        9.5925847330
  N        10.5580666646        5.5415971457        7.1253900229
  C         7.9749461296        9.8662208167       10.0315700060
  H        17.0160028534        9.9398245962        4.6426582409
  H        19.4916624984       10.1252477671        5.2573347302
  H         9.7607653364       10.7373299033        7.7566367397
  H        15.3093317850        7.6638569103        6.4170573255
  H        14.0791445787       11.2850689099        7.7701168858
  H        12.0419488262       10.4005673160        6.7036873639
  H        12.4502782928        8.8909489845        7.2068409300
  H        17.7308372774        9.0144749721       10.1105453758
  H        15.0956818278        8.4856869565       11.1377659450
  H         8.1852419138        8.8095615497       10.2718947236
  H         7.3883357556       10.4482689568       10.7206985488
  H         7.4440290695        9.9749775747        9.0519001581
  H        10.4390809720       12.2274855515        9.8370893034
  H         8.7675367392       12.4781146466        9.3367233481
  H         9.2089685907       12.2222691227       11.0975555504
  H        10.4937963795        4.5177053810        7.0308608712
  H        11.2734224238        6.0917515532        6.6111636040
  H        12.2060058390        8.9747854115       11.9103316701
  H        12.0111796874       11.0802627795        9.2295729741
  C        14.4158392096       10.1150906002        5.1306488864
  H        20.1918132890        9.6740286610        7.4400304541
  H         9.1933996835        5.8862571628        9.8383394938
  H        14.7996514774        9.4358687557        4.3307265086
  H        13.2999275727       10.0980683243        4.9736756061
  H        14.8780881721       11.1655593720        5.0046528644
  H         9.8776773315        9.9612189182       10.6144542678
      57
 i =     1050, time =      525.000, E =      -287.9323982408
  C        17.2751401448        9.8528999108        5.6749382896
  C        16.3544219418        9.7740300119        6.7289356112
  C        16.7959946537        9.5472482954        8.0665747306
  C        18.1685852893        9.4867837175        8.3388665830
  C        19.0973346578        9.6634216049        7.3085166579
  C        18.6510910685        9.9163260205        6.0028021477
  C        15.8664939475        9.2793272769        9.1794353569
  C        14.4658874654        9.5261466224        9.0219474437
  C        13.9946919929       10.1498604803        7.7231338322
  C        14.8299574341        9.6074097997        6.5024756624
  C        13.6255004584        9.0474790178        9.9873137061
  C        12.1471529185        9.1225430654        9.9212828089
  C        11.6731809039       10.0892775208        8.8240426492
  C        12.5109100588        9.8891048116        7.5705449827
  C        11.3879485298        7.7006896782        9.6317441802
  C        10.5198294312        7.5891709783        8.4502372880
  C         9.6432054894        8.6877270590        8.1246227821
  C        10.1356198827       10.0267454599        8.5802225789
  N         9.3633697164       10.4557865746        9.8920487422
  C         9.4310098367       11.9461350839       10.0564882904
  O        11.7265588503        9.5606801047       11.2442424128
  O        11.4761391895        6.7959119400       10.4493240241
  C        10.1337041188        6.1659121018        8.2746032421
  O         9.3864335574        5.4016691718        9.0192603145
  O         8.5328310304        8.6473688595        7.5566627759
  O        14.0399730506        8.5004728880       11.1664436533
  O        14.4511629205        8.1687216208        6.5798231952
  O        16.2845680069        8.8807006129       10.3413766352
  O        18.6301662666        9.2519773878        9.5914186238
  N        10.5628475893        5.5417590960        7.1294323191
  C         7.9758243043        9.8603211880       10.0334456428
  H        17.0186466644        9.9424632918        4.6481627500
  H        19.4889183550       10.1161235170        5.2574082287
  H         9.7614907830       10.7433257734        7.7592179073
  H        15.3062774640        7.6613744605        6.4175464288
  H        14.0814967457       11.2716217714        7.7639915566
  H        12.0371448928       10.3965598181        6.7134890088
  H        12.4560985498        8.8869012072        7.2213740626
  H        17.7543655045        9.0180863928       10.1012183500
  H        15.0943101505        8.4864603872       11.1363286156
  H         8.1992126224        8.8043124696       10.2768072984
  H         7.3826150176       10.4423328748       10.7071841103
  H         7.4411121833        9.9666280428        9.0510744978
  H        10.4414398474       12.2274058948        9.8327973693
  H         8.7503184598       12.4676023895        9.3339024319
  H         9.2169002844       12.2285065279       11.1038753213
  H        10.4922448458        4.5388560909        7.0294934907
  H        11.2685537623        6.0867421270        6.6002411032
  H        12.2038391095        8.9628499525       11.9000766620
  H        12.0051433487       11.0767864251        9.2375483530
  C        14.4143681005       10.1121820026        5.1320482915
  H        20.1901357771        9.6620218210        7.4493017673
  H         9.1801778022        5.8842972479        9.8302170585
  H        14.7973364573        9.4250435325        4.3193624083
  H        13.2820534617       10.0928441106        4.9684745112
  H        14.8768883976       11.1716421603        5.0142012773
  H         9.8722414255        9.9657688586       10.6077606053
      57
 i =     1051, time =      525.500, E =      -287.9309605192
  C        17.2719557266        9.8552564621        5.6763986017
  C        16.3552057838        9.7746262413        6.7262635261
  C        16.7960218988        9.5464160956        8.0646393758
  C        18.1669437572        9.4881957338        8.3353130250
  C        19.0976631325        9.6647529643        7.3129366509
  C        18.6495888605        9.9176764149        6.0033610854
  C        15.8662931097        9.2788730808        9.1766539531
  C        14.4690448376        9.5239888028        9.0240030088
  C        13.9963826643       10.1488677595        7.7221064176
  C        14.8311884589        9.6055486585        6.5005827443
  C        13.6263925347        9.0484618007        9.9837160923
  C        12.1484397191        9.1212699834        9.9228778048
  C        11.6689417591       10.0883518730        8.8263816908
  C        12.5091607054        9.8884433966        7.5704649980
  C        11.3903394878        7.7041885465        9.6312720344
  C        10.5202390852        7.5870894914        8.4454970966
  C         9.6451767157        8.6928163253        8.1248316644
  C        10.1382208132       10.0271993546        8.5838448202
  N         9.3614265763       10.4566215386        9.8891669355
  C         9.4298500526       11.9460432217       10.0538406674
  O        11.7273328944        9.5617059896       11.2445369963
  O        11.4771414719        6.7944325160       10.4496766942
  C        10.1343809771        6.1674628984        8.2748813474
  O         9.3865268767        5.4059619186        9.0186490664
  O         8.5317582020        8.6482362320        7.5562689066
  O        14.0415222850        8.5019633625       11.1671925963
  O        14.4507302000        8.1707347674        6.5788888088
  O        16.2808823102        8.8764077792       10.3395212290
  O        18.6317820884        9.2512234199        9.5901755358
  N        10.5676944650        5.5422736804        7.1337919150
  C         7.9767563235        9.8543963099       10.0349142976
  H        17.0198965252        9.9454623658        4.6519311877
  H        19.4826005895       10.1061261480        5.2589606900
  H         9.7639243168       10.7476310682        7.7646729312
  H        15.2999744776        7.6603571264        6.4184660911
  H        14.0850257269       11.2566310696        7.7581154585
  H        12.0330113261       10.3939265968        6.7239507622
  H        12.4611946823        8.8795387110        7.2359757516
  H        17.7800408643        9.0219723680       10.0924014617
  H        15.0911751279        8.4880820920       11.1339760306
  H         8.2110222384        8.8000974287       10.2819540869
  H         7.3767427981       10.4366744139       10.6964892504
  H         7.4395828516        9.9570906061        9.0517121064
  H        10.4454483655       12.2282111842        9.8283006787
  H         8.7338253075       12.4555575139        9.3324913492
  H         9.2245177803       12.2343644446       11.1093087290
  H        10.4904104944        4.5591167891        7.0277147940
  H        11.2623399242        6.0802051758        6.5897061316
  H        12.2005120012        8.9524012534       11.8877675570
  H        11.9975334974       11.0728326559        9.2447759738
  C        14.4128188890       10.1094899062        5.1332709447
  H        20.1870067479        9.6498087478        7.4597290015
  H         9.1665523399        5.8827083690        9.8237195550
  H        14.7949063906        9.4159579622        4.3099049649
  H        13.2675055763       10.0884402716        4.9641369864
  H        14.8730868052       11.1740751657        5.0232347671
  H         9.8696514039        9.9706513767       10.6040839057
      57
 i =     1052, time =      526.000, E =      -287.9301442957
  C        17.2689795078        9.8577006181        5.6781050555
  C        16.3557659981        9.7750122441        6.7236521175
  C        16.7958928592        9.5455907314        8.0628043689
  C        18.1656179494        9.4895223131        8.3320229181
  C        19.0980663334        9.6662006292        7.3170031214
  C        18.6483489969        9.9189288765        6.0039578813
  C        15.8661275163        9.2785446513        9.1739482766
  C        14.4722080040        9.5218564013        9.0258188185
  C        13.9980471344       10.1481471896        7.7210925587
  C        14.8323224325        9.6035406843        6.4988061075
  C        13.6273933009        9.0492768260        9.9804095339
  C        12.1494013065        9.1198386554        9.9243986578
  C        11.6648896261       10.0876976924        8.8289276101
  C        12.5072989255        9.8877340037        7.5701935525
  C        11.3927696178        7.7078062763        9.6307679214
  C        10.5205632557        7.5850384587        8.4407416054
  C         9.6469995388        8.6975492012        8.1251019361
  C        10.1407748431       10.0279893220        8.5872908675
  N         9.3593756949       10.4575133685        9.8861110442
  C         9.4285723839       11.9459947803       10.0512719646
  O        11.7280236252        9.5626503571       11.2448399434
  O        11.4781727102        6.7929003438       10.4501042509
  C        10.1355103253        6.1688463581        8.2747785475
  O         9.3864545232        5.4102026134        9.0179511019
  O         8.5307623612        8.6490364163        7.5558671557
  O        14.0430099881        8.5034770947       11.1677985313
  O        14.4506284566        8.1725964991        6.5778787702
  O        16.2773536369        8.8721580729       10.3375877343
  O        18.6333239650        9.2504751844        9.5888245311
  N        10.5725295689        5.5432471148        7.1384082413
  C         7.9777393832        9.8485218196       10.0359248657
  H        17.0196375447        9.9487937795        4.6536162397
  H        19.4731078218       10.0955480245        5.2617351769
  H         9.7680645406       10.7501226911        7.7728767967
  H        15.2908255104        7.6606635417        6.4197420242
  H        14.0897308224       11.2412559885        7.7526731290
  H        12.0294303542       10.3928354155        6.7343681818
  H        12.4654270248        8.8691864205        7.2503289474
  H        17.8062861443        9.0257292757       10.0849702230
  H        15.0866463451        8.4905092887       11.1307551776
  H         8.2203987115        8.7970603663       10.2872420442
  H         7.3706900329       10.4315582365       10.6890820333
  H         7.4395551980        9.9464265570        9.0538219591
  H        10.4505232142       12.2298055775        9.8236302858
  H         8.7186030697       12.4422729328        9.3326680870
  H         9.2317253589       12.2395678303       11.1132712914
  H        10.4880953824        4.5760888415        7.0253720499
  H        11.2550663364        6.0725312377        6.5797281815
  H        12.1961805800        8.9435171539       11.8739940126
  H        11.9885622762       11.0685826743        9.2511291670
  C        14.4111743103       10.1070390764        5.1342431137
  H        20.1826645115        9.6376563216        7.4710744592
  H         9.1526563249        5.8818533904        9.8193514719
  H        14.7922197022        9.4092193670        4.3029903281
  H        13.2572556622       10.0849235607        4.9608987894
  H        14.8667128031       11.1726763828        5.0314888991
  H         9.8700618573        9.9756362610       10.6036852705
      57
 i =     1053, time =      526.500, E =      -287.9301405552
  C        17.2662181753        9.8602644152        5.6800542084
  C        16.3560856922        9.7751894813        6.7211054010
  C        16.7956057853        9.5447677509        8.0610359612
  C        18.1645807465        9.4907756072        8.3289832666
  C        19.0985252648        9.6677802730        7.3207238193
  C        18.6473235876        9.9200820137        6.0046475770
  C        15.8660202078        9.2783126640        9.1713322782
  C        14.4753860309        9.5197510395        9.0273645795
  C        13.9996896103       10.1476065353        7.7200830816
  C        14.8333604801        9.6013610122        6.4971309964
  C        13.6285091843        9.0499180115        9.9773981255
  C        12.1500373725        9.1182523753        9.9258401222
  C        11.6610067398       10.0872902728        8.8317085152
  C        12.5053305830        9.8869214091        7.5697835391
  C        11.3952562820        7.7115191725        9.6302460563
  C        10.5208217180        7.5830442968        8.4359643289
  C         9.6486750526        8.7019423785        8.1254023759
  C        10.1432896569       10.0291171259        8.5905948661
  N         9.3572113662       10.4584615641        9.8828810772
  C         9.4271822465       11.9460079962       10.0487650855
  O        11.7286313922        9.5635255591       11.2451314397
  O        11.4792427445        6.7913324595       10.4505834056
  C        10.1370875212        6.1701015103        8.2742852942
  O         9.3862244137        5.4144190721        9.0171527205
  O         8.5298534937        8.6497888457        7.5554658606
  O        14.0444226836        8.5050354300       11.1682584175
  O        14.4508187392        8.1743381279        6.5767907046
  O        16.2739393825        8.8679024549       10.3355361863
  O        18.6349042708        9.2497510723        9.5872878934
  N        10.5774031219        5.5447754701        7.1433423789
  C         7.9787897289        9.8426273023       10.0364879878
  H        17.0178528756        9.9524939176        4.6531982517
  H        19.4608127187       10.0844314333        5.2653849148
  H         9.7739206061       10.7509123424        7.7837237416
  H        15.2793145316        7.6619644963        6.4212774343
  H        14.0957178253       11.2263527565        7.7476841237
  H        12.0261625129       10.3933735014        6.7443246035
  H        12.4688050663        8.8562185211        7.2645786103
  H        17.8319052535        9.0289749902       10.0797483958
  H        15.0810790336        8.4937321950       11.1266686606
  H         8.2274231356        8.7951507571       10.2927383431
  H         7.3643906093       10.4269717302       10.6849736139
  H         7.4410289744        9.9344631348        9.0573214344
  H        10.4561122984       12.2320921430        9.8187211848
  H         8.7046709266       12.4277754381        9.3344886043
  H         9.2386119635       12.2440275968       11.1154315176
  H        10.4850274569        4.5881775973        7.0222694679
  H        11.2469252444        6.0640016504        6.5701119465
  H        12.1909819876        8.9358732574       11.8591323298
  H        11.9782603637       11.0641731141        9.2567118799
  C        14.4093824144       10.1047766655        5.1349412250
  H        20.1773273110        9.6254932060        7.4833909145
  H         9.1383089751        5.8819235391        9.8172086795
  H        14.7891370437        9.4050576749        4.2988538593
  H        13.2516262022       10.0822322757        4.9588450810
  H        14.8577716170       11.1675142262        5.0389348369
  H         9.8733576691        9.9808038782       10.6064409994
      57
 i =     1054, time =      527.000, E =      -287.9309189451
  C        17.2636972613        9.8629623644        5.6822113585
  C        16.3561418352        9.7751544047        6.7186496336
  C        16.7951608879        9.5439490744        8.0593177985
  C        18.1638140066        9.4919560472        8.3262105891
  C        19.0990153239        9.6694964110        7.3240736506
  C        18.6464626706        9.9211219281        6.0054891251
  C        15.8659964016        9.2781526828        9.1688382643
  C        14.4785602897        9.5176903674        9.0285969910
  C        14.0012995298       10.1471543778        7.7190768351
  C        14.8342939092        9.5990008707        6.4955573333
  C        13.6297364327        9.0503734672        9.9747100226
  C        12.1503396364        9.1165259659        9.9271829728
  C        11.6573075217       10.0871074033        8.8347297207
  C        12.5032756704        9.8859428504        7.5692832019
  C        11.3977959653        7.7152747322        9.6297236637
  C        10.5210326308        7.5811498891        8.4312004644
  C         9.6501906723        8.7059727109        8.1257000031
  C        10.1457562444       10.0305675288        8.5937737585
  N         9.3549605863       10.4594454354        9.8795215522
  C         9.4257049672       11.9460955765       10.0463198867
  O        11.7291453012        9.5643431558       11.2453833634
  O        11.4803541869        6.7897582303       10.4510884266
  C        10.1390950366        6.1712570586        8.2733956657
  O         9.3858402900        5.4186131392        9.0162612920
  O         8.5290488210        8.6505054501        7.5550756634
  O        14.0457312752        8.5066471888       11.1685637783
  O        14.4512502456        8.1759850677        6.5756326958
  O        16.2706293335        8.8636271367       10.3333445089
  O        18.6366365284        9.2490797833        9.5854889717
  N        10.5823189194        5.5468983843        7.1486143596
  C         7.9799081956        9.8367079641       10.0366260055
  H        17.0145888262        9.9565533513        4.6508686888
  H        19.4463056253       10.0729247754        5.2694081841
  H         9.7814138647       10.7502070505        7.7969139553
  H        15.2662416098        7.6637701579        6.4229197084
  H        14.1030623334       11.2129605153        7.7432077987
  H        12.0230095945       10.3956151440        6.7533516703
  H        12.4713056355        8.8412912429        7.2787842843
  H        17.8552652535        9.0312363559       10.0777613847
  H        15.0749254332        8.4977125011       11.1217617151
  H         8.2321272015        8.7942650609       10.2984872984
  H         7.3579599847       10.4228191115       10.6840805675
  H         7.4439349851        9.9211396528        9.0620079443
  H        10.4615927972       12.2349518593        9.8135621858
  H         8.6920943682       12.4122627853        9.3379278847
  H         9.2451824009       12.2476395938       11.1155369903
  H        10.4809703761        4.5942409185        7.0182843173
  H        11.2382319893        6.0550188399        6.5606757058
  H        12.1851477692        8.9291138751       11.8437728559
  H        11.9667572253       11.0598341326        9.2616042860
  C        14.4074111500       10.1026661426        5.1353493242
  H        20.1712978555        9.6133452988        7.4966418790
  H         9.1235312584        5.8829708135        9.8171605355
  H        14.7856071967        9.4036398105        4.2976546613
  H        13.2508036320       10.0803274609        4.9580603012
  H        14.8463963812       11.1588482096        5.0454629389
  H         9.8792350504        9.9863537463       10.6119648487
      57
 i =     1055, time =      527.500, E =      -287.9322692394
  C        17.2614386233        9.8658077490        5.6845235036
  C        16.3559110150        9.7749027559        6.7163140648
  C        16.7945603845        9.5431370466        8.0576378989
  C        18.1632971684        9.4930621197        8.3237265163
  C        19.0995104428        9.6713517877        7.3270258501
  C        18.6457055424        9.9220324336        6.0065483343
  C        15.8660810943        9.2780426292        9.1664954551
  C        14.4817069676        9.5156926482        9.0294746597
  C        14.0028639641       10.1467012825        7.7180737311
  C        14.8351129170        9.5964547472        6.4940864280
  C        13.6310676275        9.0506325142        9.9723720576
  C        12.1503009638        9.1146769101        9.9284056667
  C        11.6538091175       10.0871237060        8.8379901912
  C        12.5011544735        9.8847314608        7.5687345003
  C        11.4003810397        7.7190167738        9.6292172609
  C        10.5212152942        7.5794000617        8.4264932148
  C         9.6515341517        8.7096134836        8.1259621331
  C        10.1481674569       10.0323108034        8.5968524405
  N         9.3526661369       10.4604335935        9.8760965937
  C         9.4241737551       11.9462633026       10.0439348085
  O        11.7295499808        9.5651197137       11.2455636563
  O        11.4815092418        6.7882084149       10.4515939656
  C        10.1415077394        6.1723419163        8.2721106646
  O         9.3853013871        5.4227912032        9.0152998522
  O         8.5283651750        8.6511966441        7.5547066097
  O        14.0469030527        8.5083190323       11.1687060994
  O        14.4518592830        8.1775696504        6.5744163181
  O        16.2674206734        8.8593267763       10.3309963346
  O        18.6386302733        9.2484909132        9.5833529634
  N        10.5872682295        5.5495845364        7.1542283982
  C         7.9810872929        9.8307815227       10.0363812731
  H        17.0099568081        9.9609398480        4.6470290218
  H        19.4303321261       10.0612033914        5.2731697486
  H         9.7903934957       10.7483439117        7.8119908370
  H        15.2526387545        7.6654410418        6.4244740456
  H        14.1118275902       11.2021007270        7.7392991957
  H        12.0198092170       10.3995831402        6.7610439341
  H        12.4729045633        8.8252151591        7.2929938386
  H        17.8747231741        9.0320455635       10.0800234311
  H        15.0686949803        8.5023970196       11.1161027324
  H         8.2345781808        8.7942209563       10.3045472552
  H         7.3516419565       10.4188965595       10.6861682270
  H         7.4481264876        9.9064396435        9.0675690277
  H        10.4663493201       12.2382620122        9.8081531124
  H         8.6808639210       12.3960138327        9.3428717385
  H         9.2514119151       12.2503290770       11.1134610971
  H        10.4757592327        4.5940139060        7.0134077695
  H        11.2293511402        6.0460347892        6.5511959396
  H        12.1789589397        8.9228013616       11.8285933610
  H        11.9542247640       11.0558513562        9.2659093356
  C        14.4052370264       10.1006675384        5.1354675510
  H        20.1649179427        9.6012493951        7.5107736105
  H         9.1084609051        5.8849056591        9.8188152543
  H        14.7816490517        9.4050079108        4.2994091490
  H        13.2547430005       10.0791612973        4.9585979028
  H        14.8328240706       11.1471552394        5.0509478050
  H         9.8872277331        9.9925863400       10.6196459715
      57
 i =     1056, time =      528.000, E =      -287.9338700808
  C        17.2594759088        9.8687892750        5.6869055994
  C        16.3553737380        9.7744332554        6.7141471473
  C        16.7938139092        9.5423405335        8.0560015504
  C        18.1630097558        9.4940823360        8.3215750652
  C        19.0999816833        9.6733320715        7.3295325622
  C        18.6449894127        9.9227900841        6.0078854752
  C        15.8662966323        9.2779639161        9.1643453707
  C        14.4847734919        9.5137912465        9.0299545642
  C        14.0043569576       10.1461735843        7.7170825739
  C        14.8358013712        9.5937417972        6.4927313403
  C        13.6324809549        9.0506850644        9.9704251882
  C        12.1499183948        9.1127403360        9.9294762795
  C        11.6505571847       10.0873103434        8.8414562050
  C        12.4990024748        9.8832358152        7.5681765123
  C        11.4029796032        7.7226575227        9.6287459039
  C        10.5213884883        7.5778538307        8.4219269676
  C         9.6526845104        8.7128097978        8.1261561889
  C        10.1504997267       10.0342870150        8.5998408359
  N         9.3503999384       10.4613810010        9.8727100931
  C         9.4226383048       11.9465074024       10.0416247730
  O        11.7298253243        9.5658685069       11.2456385455
  O        11.4827007389        6.7867265353       10.4520715114
  C        10.1442731594        6.1733774143        8.2704524284
  O         9.3846076282        5.4269308920        9.0143106800
  O         8.5278231762        8.6518661489        7.5543707457
  O        14.0478954694        8.5100424104       11.1686768676
  O        14.4525678341        8.1791163071        6.5731654842
  O        16.2643420354        8.8550308281       10.3285005422
  O        18.6409508627        9.2480123523        9.5808409160
  N        10.5921940622        5.5527056326        7.1601242805
  C         7.9823042679        9.8249304305       10.0358172159
  H        17.0041663951        9.9655668498        4.6422771538
  H        19.4138888129       10.0495476279        5.2759040692
  H         9.8005578669       10.7458138696        7.8282147505
  H        15.2397956425        7.6662222849        6.4257071337
  H        14.1219753470       11.1947185978        7.7360323456
  H        12.0164829161       10.4051861296        6.7670477818
  H        12.4735687126        8.8090025477        7.3071117159
  H        17.8888783109        9.0310505190       10.0872472572
  H        15.0629748017        8.5076799172       11.1098279649
  H         8.2348757809        8.7947610417       10.3109414052
  H         7.3458253147       10.4149516231       10.6908458237
  H         7.4533426004        9.8905117107        9.0735436951
  H        10.4697830482       12.2418784278        9.8025389980
  H         8.6709719741       12.3795078440        9.3490738327
  H         9.2572031367       12.2520390831       11.1092390024
  H        10.4693878523        4.5882158089        7.0078225556
  H        11.2207247527        6.0375815442        6.5415139311
  H        12.1727644594        8.9165032833       11.8144207683
  H        11.9409745030       11.0525767990        9.2697167905
  C        14.4028636176       10.0987510887        5.1353134877
  H        20.1585908044        9.5893453306        7.5255985506
  H         9.0934607275        5.8875120268        9.8215613689
  H        14.7773850760        9.4090481377        4.3039539983
  H        13.2630979499       10.0786792916        4.9604653756
  H        14.8175183487       11.1332512857        5.0552162813
  H         9.8966893989        9.9997864331       10.6286596873
      57
 i =     1057, time =      528.500, E =      -287.9352527767
  C        17.2578279282        9.8718983497        5.6892711664
  C        16.3545162826        9.7737476186        6.7121892881
  C        16.7929336775        9.5415662259        8.0544138292
  C        18.1629243337        9.4950078547        8.3197922270
  C        19.1004054849        9.6754234854        7.3315614003
  C        18.6442481724        9.9233768652        6.0095571863
  C        15.8666609323        9.2779005441        9.1624141273
  C        14.4877129086        9.5120123300        9.0300063999
  C        14.0057581364       10.1455212647        7.7161106715
  C        14.8363470607        9.5908816730        6.4915002730
  C        13.6339537185        9.0505267536        9.9688955557
  C        12.1491966325        9.1107504587        9.9303679618
  C        11.6475871080       10.0876354999        8.8450936540
  C        12.4968468793        9.8814187267        7.5676383871
  C        11.4055623687        7.7261189400        9.6283250784
  C        10.5215719306        7.5765627408        8.4175775062
  C         9.6536286449        8.7155221478        8.1262530265
  C        10.1527389002       10.0364227077        8.6027651016
  N         9.3482330721       10.4622448233        9.8694619936
  C         9.4211454203       11.9468156981       10.0393956107
  O        11.7299549989        9.5666037219       11.2455797844
  O        11.4839241129        6.7853512290       10.4524955842
  C        10.1473325690        6.1743889122        8.2684537665
  O         9.3837570095        5.4310211945        9.0133399672
  O         8.5274382131        8.6525181930        7.5540777304
  O        14.0486729893        8.5118102494       11.1684711109
  O        14.4532981344        8.1806521460        6.5719024024
  O        16.2614184198        8.8507648626       10.3258680727
  O        18.6436140251        9.2476559167        9.5779484924
  N        10.5970474159        5.5560783915        7.1662310205
  C         7.9835358848        9.8192345094       10.0350138043
  H        16.9974716819        9.9703432465        4.6373005559
  H        19.3979852982       10.0382019182        5.2768344208
  H         9.8115435389       10.7432353953        7.8447261200
  H        15.2289529259        7.6653695162        6.4263955097
  H        14.1334254322       11.1913938926        7.7334506518
  H        12.0130228987       10.4122281575        6.7711904592
  H        12.4732823964        8.7936143206        7.3210337312
  H        17.8972074000        9.0281535518       10.0995478430
  H        15.0583159738        8.5134495696       11.1030835754
  H         8.2331957978        8.7955659039       10.3177135653
  H         7.3409275613       10.4106863633       10.6976053904
  H         7.4592545753        9.8735262247        9.0793992529
  H        10.4714146124       12.2456762442        9.7967490149
  H         8.6622879815       12.3632411471        9.3562053512
  H         9.2624587292       12.2527705709       11.1030709409
  H        10.4619763475        4.5783989756        7.0018531307
  H        11.2127222990        6.0301213647        6.5314887704
  H        12.1668713949        8.9097953594       11.8019897016
  H        11.9273234413       11.0503531146        9.2731418464
  C        14.4003028115       10.0968763065        5.1349263604
  H        20.1526769296        9.5777486826        7.5409311384
  H         9.0789296717        5.8905129701        9.8246693370
  H        14.7730035203        9.4154746870        4.3109317545
  H        13.2752026909       10.0787999891        4.9636127658
  H        14.8010399594       11.1181864183        5.0581229020
  H         9.9069348374       10.0082084375       10.6381375725
      57
 i =     1058, time =      529.000, E =      -287.9358819062
  C        17.2564927851        9.8751445819        5.6915522447
  C        16.3533253529        9.7728458863        6.7104629906
  C        16.7919288070        9.5408148290        8.0528722638
  C        18.1630090728        9.4958367773        8.3183979582
  C        19.1007683340        9.6776236570        7.3331036129
  C        18.6434186621        9.9237836854        6.0116177343
  C        15.8671891480        9.2778395238        9.1607039059
  C        14.4904988396        9.5103663025        9.0296108245
  C        14.0070608329       10.1447229816        7.7151590982
  C        14.8367438883        9.5878797829        6.4903911993
  C        13.6354709050        9.0501566322        9.9677895980
  C        12.1481420498        9.1087295869        9.9310634649
  C        11.6449112644       10.0880699861        8.8488886159
  C        12.4946946655        9.8792522575        7.5671359849
  C        11.4081160094        7.7293506383        9.6279646115
  C        10.5217864218        7.5755647734        8.4134896344
  C         9.6543647559        8.7177377439        8.1262279028
  C        10.1548896825       10.0386463951        8.6056779931
  N         9.3462200852       10.4629924698        9.8664255340
  C         9.4197282192       11.9471704727       10.0372333788
  O        11.7299293910        9.5673388705       11.2453679351
  O        11.4851831540        6.7841090664       10.4528461566
  C        10.1506391139        6.1754095867        8.2661456777
  O         9.3827436897        5.4350788368        9.0124266408
  O         8.5272192231        8.6531603123        7.5538334032
  O        14.0492127818        8.5136258828       11.1680851741
  O        14.4539895423        8.1822055226        6.5706387034
  O        16.2586568764        8.8465233001       10.3230984278
  O        18.6465926008        9.2474130564        9.5746989687
  N        10.6018167374        5.5595156754        7.1724993144
  C         7.9847677959        9.8137376335       10.0340545081
  H        16.9901098100        9.9752062680        4.6327636266
  H        19.3834503152       10.0273001134        5.2752731042
  H         9.8230080398       10.7412996057        7.8606776945
  H        15.2210470346        7.6622766118        6.4263648399
  H        14.1461055794       11.1922486482        7.7315579371
  H        12.0094811210       10.4204527978        6.7734996807
  H        12.4720402306        8.7798096233        7.3347104306
  H        17.9002026958        9.0235338790       10.1163998863
  H        15.0551618738        8.5196266153       11.0959812580
  H         8.2297564637        8.7962910215       10.3249574429
  H         7.3373251422       10.4057815908       10.7059224819
  H         7.4655255157        9.8555749229        9.0846016876
  H        10.4709109569       12.2495782498        9.7907619026
  H         8.6545405495       12.3476235904        9.3639198292
  H         9.2671086415       12.2525786111       11.0952696556
  H        10.4537037574        4.5664780131        6.9958846241
  H        11.2055524723        6.0239655217        6.5209998203
  H        12.1614657398        8.9023113282       11.7918122240
  H        11.9135067716       11.0494737023        9.2763234717
  C        14.3975633559       10.0949861912        5.1343625567
  H        20.1474281503        9.5664975433        7.5566628146
  H         9.0651902363        5.8936439880        9.8274196863
  H        14.7687326300        9.4238832209        4.3198475662
  H        13.2901550541       10.0794205611        4.9679556065
  H        14.7839289406       11.1031158153        5.0595628915
  H         9.9173644245       10.0180751427       10.6473144677
      57
 i =     1059, time =      529.500, E =      -287.9353162264
  C        17.2554583194        9.8785463819        5.6936963970
  C        16.3517872179        9.7717259257        6.7089818887
  C        16.7908064224        9.5400839759        8.0513730300
  C        18.1632318447        9.4965700256        8.3174061008
  C        19.1010663038        9.6799354991        7.3341615560
  C        18.6424519069        9.9240070996        6.0141087812
  C        15.8678937948        9.2777713084        9.1592028086
  C        14.4931139942        9.5088555194        9.0287533708
  C        14.0082671201       10.1437889458        7.7142263126
  C        14.8369881175        9.5847354564        6.4893978208
  C        13.6370214435        9.0495747017        9.9671052110
  C        12.1467604323        9.1066940180        9.9315503683
  C        11.6425337299       10.0885904902        8.8528383800
  C        12.4925401145        9.8767217470        7.5666749195
  C        11.4106341807        7.7323157960        9.6276707942
  C        10.5220529991        7.5748917281        8.4096943832
  C         9.6548963428        8.7194547274        8.1260591554
  C        10.1569647282       10.0408876620        8.6086433126
  N         9.3444049986       10.4635992698        9.8636568370
  C         9.4184092555       11.9475494473       10.0351125870
  O        11.7297455340        9.5680797319       11.2449936706
  O        11.4864857413        6.7830205922       10.4531064124
  C        10.1541525365        6.1764763898        8.2635597801
  O         9.3815591943        5.4391314991        9.0116008171
  O         8.5271721749        8.6538007965        7.5536413433
  O        14.0495015001        8.5154975828       11.1675148310
  O        14.4546075915        8.1837920528        6.5693774664
  O        16.2560581750        8.8422873553       10.3201868662
  O        18.6498229313        9.2472602540        9.5711435987
  N        10.6065148101        5.5628455471        7.1788847307
  C         7.9859921878        9.8084647893       10.0330201126
  H        16.9822971127        9.9801128269        4.6292647467
  H        19.3708851445       10.0168972470        5.2706989543
  H         9.8346278768       10.7407296080        7.8752355905
  H        15.2165914481        7.6565882331        6.4255137131
  H        14.1599179444       11.1969900946        7.7303376960
  H        12.0059736365       10.4295446761        6.7741521123
  H        12.4698356613        8.7681737705        7.3480969689
  H        17.8990852860        9.0175911062       10.1367321238
  H        15.0538372569        8.5261531814       11.0886122388
  H         8.2247872777        8.7965958035       10.3327909009
  H         7.3353482970       10.3999391847       10.7152964013
  H         7.4718248643        9.8367066106        9.0886342710
  H        10.4680658036       12.2535478804        9.7845201548
  H         8.6473823574       12.3330228166        9.3718615689
  H         9.2710878569       12.2515542489       11.0862457329
  H        10.4447806511        4.5543606292        6.9903222451
  H        11.1992687947        6.0192873326        6.5100186440
  H        12.1566000999        8.8938291339       11.7841921871
  H        11.8997101743       11.0501754516        9.2793938736
  C        14.3946603467       10.0930187243        5.1336931311
  H        20.1429896808        9.5556017586        7.5727079586
  H         9.0525105802        5.8966889658        9.8291740576
  H        14.7648534979        9.4337643908        4.3300797107
  H        13.3068134100       10.0804243043        4.9733805509
  H        14.7667148836       11.0892774951        5.0594489795
  H         9.9274730989       10.0295433756       10.6555521491
      57
 i =     1060, time =      530.000, E =      -287.9334898408
  C        17.2547154366        9.8820917504        5.6956455579
  C        16.3499050725        9.7703957826        6.7077682067
  C        16.7895842861        9.5393767039        8.0499283272
  C        18.1635589924        9.4972029865        8.3168354316
  C        19.1013020894        9.6823403528        7.3347361138
  C        18.6413313162        9.9240466166        6.0170233926
  C        15.8687767364        9.2776903588        9.1579038322
  C        14.4955199381        9.5074922154        9.0274327429
  C        14.0093739514       10.1427672055        7.7133189231
  C        14.8370752315        9.5814783125        6.4885214649
  C        13.6385808867        9.0487878151        9.9668411316
  C        12.1450717683        9.1046772694        9.9318155274
  C        11.6404791058       10.0891761583        8.8569073829
  C        12.4903908438        9.8738539523        7.5662580827
  C        11.4130885265        7.7349563988        9.6274500826
  C        10.5223897507        7.5745778931        8.4062511173
  C         9.6552249803        8.7206610212        8.1257309054
  C        10.1589576228       10.0430578953        8.6116950234
  N         9.3428411897       10.4640418229        9.8612255372
  C         9.4172132260       11.9479232275       10.0330204003
  O        11.7294099344        9.5688130813       11.2444629003
  O        11.4878293669        6.7821132408       10.4532594757
  C        10.1578009706        6.1776171787        8.2607582907
  O         9.3802077461        5.4431694608        9.0108899237
  O         8.5273011627        8.6544412150        7.5535051981
  O        14.0495328351        8.5174171380       11.1667612348
  O        14.4551434778        8.1853903891        6.5681264902
  O        16.2536466203        8.8380724471       10.3171566951
  O        18.6531917451        9.2471676871        9.5673881866
  N        10.6111270063        5.5658905739        7.1852760533
  C         7.9871940461        9.8034794263       10.0319946856
  H        16.9743063851        9.9849874287        4.6273362363
  H        19.3607224996       10.0070873651        5.2628996693
  H         9.8459997049       10.7422158209        7.8874912416
  H        15.2156268986        7.6483498667        6.4238419493
  H        14.1745806238       11.2049181039        7.7297707155
  H        12.0027042033       10.4390443499        6.7734318210
  H        12.4666843137        8.7592360827        7.3610002563
  H        17.8954320157        9.0109054318       10.1589319245
  H        15.0545399843        8.5329201770       11.0811282550
  H         8.2185709801        8.7961698166       10.3412573282
  H         7.3352825570       10.3929706365       10.7251731232
  H         7.4777873720        9.8171368632        9.0909987355
  H        10.4628298309       12.2575454036        9.7779996518
  H         8.6405017886       12.3199164754        9.3796012641
  H         9.2742924494       12.2498290517       11.0765897472
  H        10.4355127683        4.5438442121        6.9856073968
  H        11.1938380599        6.0161733634        6.4987578420
  H        12.1522344924        8.8844098661       11.7792935773
  H        11.8862226898       11.0526079087        9.2824300596
  C        14.3916513913       10.0909368054        5.1330090794
  H        20.1394411687        9.5451752016        7.5888138256
  H         9.0412276467        5.8994726395        9.8294087696
  H        14.7617399303        9.4444080913        4.3407788416
  H        13.3236235053       10.0816715083        4.9796882126
  H        14.7500705731       11.0780483146        5.0577152182
  H         9.9367506182       10.0425702307       10.6622689025
      57
 i =     1061, time =      530.500, E =      -287.9308186260
  C        17.2542464634        9.8857639358        5.6973591929
  C        16.3476916503        9.7688674099        6.7068366051
  C        16.7882829562        9.5386951710        8.0485530391
  C        18.1639570352        9.4977332529        8.3166944639
  C        19.1014878137        9.6848153581        7.3348427131
  C        18.6400704020        9.9239086510        6.0203153884
  C        15.8698321514        9.2775944563        9.1567912876
  C        14.4976817905        9.5062842290        9.0256598117
  C        14.0103837735       10.1417280862        7.7124436215
  C        14.8370040192        9.5781439125        6.4877615407
  C        13.6401245081        9.0478074505        9.9669860195
  C        12.1431028962        9.1027126703        9.9318526625
  C        11.6387687807       10.0898139746        8.8610590289
  C        12.4882518941        9.8706992321        7.5658839988
  C        11.4154504432        7.7372223941        9.6273058431
  C        10.5228126241        7.5746486939        8.4032124763
  C         9.6553577455        8.7213553252        8.1252333367
  C        10.1608576788       10.0450784683        8.6148518916
  N         9.3415719437       10.4643053024        9.8591866088
  C         9.4161512330       11.9482607603       10.0309390821
  O        11.7289386200        9.5695126505       11.2437951144
  O        11.4892113001        6.7814097613       10.4532920022
  C        10.1615084389        6.1788585757        8.2578134257
  O         9.3787004802        5.4471777903        9.0103080567
  O         8.5276056053        8.6550815884        7.5534262975
  O        14.0493140736        8.5193746129       11.1658285884
  O        14.4556198578        8.1869542046        6.5668878769
  O        16.2514453932        8.8338936282       10.3140378538
  O        18.6565840217        9.2471041095        9.5635472730
  N        10.6156503318        5.5685080838        7.1915510517
  C         7.9883609532        9.7988323500       10.0310509697
  H        16.9663945232        9.9897664674        4.6273626201
  H        19.3530449707        9.9979154519        5.2520408392
  H         9.8567822751       10.7462841123        7.8967189858
  H        15.2176454107        7.6380101649        6.4214539184
  H        14.1897399358       11.2150323962        7.7298180315
  H        11.9999071612       10.4484453451        6.7717133443
  H        12.4626192597        8.7533225858        7.3732002514
  H        17.8908336655        9.0040853723       10.1812650346
  H        15.0572865347        8.5398182089       11.0736800347
  H         8.2114069362        8.7947789491       10.3503687334
  H         7.3373079082       10.3847810535       10.7350408557
  H         7.4831063360        9.7971005380        9.0913305300
  H        10.4553213428       12.2615615046        9.7711615662
  H         8.6335964502       12.3087277651        9.3867372114
  H         9.2766280881       12.2475678417       11.0669741313
  H        10.4262016826        4.5363579507        6.9821232772
  H        11.1890974077        6.0145774089        6.4875786085
  H        12.1481985764        8.8743464487       11.7770443637
  H        11.8733136747       11.0567930551        9.2854690901
  C        14.3886150404       10.0887236461        5.1324108080
  H        20.1367482042        9.5353437417        7.6046916647
  H         9.0316017378        5.9019071920        9.8277885815
  H        14.7597979834        9.4550103289        4.3509851559
  H        13.3388277047       10.0830088539        4.9866354625
  H        14.7346023528       11.0706356211        5.0543468570
  H         9.9447864421       10.0569905773       10.6670421703
      57
 i =     1062, time =      531.000, E =      -287.9279360984
  C        17.2540183483        9.8896261771        5.6988528675
  C        16.3451158820        9.7671197767        6.7061757478
  C        16.7868952611        9.5380254397        8.0472336877
  C        18.1644035004        9.4981719548        8.3169811558
  C        19.1016470133        9.6873904869        7.3345093413
  C        18.6386805729        9.9236004030        6.0239783297
  C        15.8710719111        9.2774819642        9.1558190458
  C        14.4996157980        9.5052092057        9.0234122213
  C        14.0113251469       10.1407287841        7.7115874908
  C        14.8367733188        9.5746966077        6.4870998091
  C        13.6416629266        9.0466252140        9.9675261746
  C        12.1408393956        9.1007885398        9.9316613832
  C        11.6373852400       10.0905150176        8.8653518103
  C        12.4860792181        9.8672541382        7.5655416628
  C        11.4177443549        7.7391203266        9.6272359124
  C        10.5233455134        7.5751256507        8.4005580771
  C         9.6553080529        8.7215575637        8.1245500474
  C        10.1626893677       10.0469345824        8.6181822288
  N         9.3406036458       10.4643875098        9.8575361955
  C         9.4151946342       11.9485393404       10.0288000377
  O        11.7283429309        9.5701572350       11.2430041025
  O        11.4906598153        6.7809138536       10.4531938235
  C        10.1652812403        6.1802545117        8.2547370614
  O         9.3770202257        5.4512267912        9.0098430223
  O         8.5280889699        8.6557349052        7.5534023814
  O        14.0488578004        8.5214033469       11.1647011470
  O        14.4560931540        8.1884524382        6.5656314183
  O        16.2494278585        8.8296705406       10.3107940638
  O        18.6599757221        9.2470406721        9.5596426742
  N        10.6201930701        5.5706476897        7.1977229543
  C         7.9895083657        9.7944558739       10.0302241692
  H        16.9586135177        9.9945088889        4.6295784550
  H        19.3474535772        9.9891885901        5.2383883850
  H         9.8669771579       10.7533126379        7.9026586469
  H        15.2217975491        7.6260883508        6.4184735494
  H        14.2053412381       11.2264261799        7.7304304235
  H        11.9977600787       10.4574419035        6.7693668630
  H        12.4575891923        8.7504420187        7.3847280270
  H        17.8865403744        8.9975275221       10.2026184607
  H        15.0620036344        8.5468965107       11.0662436022
  H         8.2034256160        8.7922537423       10.3603075994
  H         7.3415537006       10.3751808422       10.7446784873
  H         7.4876830538        9.7763896472        9.0894422194
  H        10.4456284497       12.2657092886        9.7637942101
  H         8.6262575987       12.2995636733        9.3930885014
  H         9.2780613287       12.2448986998       11.0578849778
  H        10.4169108329        4.5327709158        6.9801047015
  H        11.1846952855        6.0143283534        6.4767031264
  H        12.1441369599        8.8638907767       11.7771478059
  H        11.8609396501       11.0627263981        9.2885716318
  C        14.3855771421       10.0863408195        5.1319862036
  H        20.1347243054        9.5260280100        7.6203822233
  H         9.0235979309        5.9040532652        9.8241340233
  H        14.7593982152        9.4649790385        4.3599311883
  H        13.3509486141       10.0843083298        4.9941197999
  H        14.7204408988       11.0677610553        5.0492967408
  H         9.9514473157       10.0728704325       10.6697049802
      57
 i =     1063, time =      531.500, E =      -287.9255889400
  C        17.2540045202        9.8936567751        5.7001219575
  C        16.3422026767        9.7651675580        6.7057901785
  C        16.7854450305        9.5373681193        8.0459896896
  C        18.1648693179        9.4985202734        8.3176880198
  C        19.1018041141        9.6900374036        7.3337721492
  C        18.6372213405        9.9231347491        6.0279022121
  C        15.8724778821        9.2773555483        9.1549619690
  C        14.5012924236        9.5042689171        9.0207138006
  C        14.0122058473       10.1398505800        7.7107571883
  C        14.8363851289        9.5711789010        6.4865347619
  C        13.6431728675        9.0452568446        9.9684390211
  C        12.1383140661        9.0989361296        9.9312456708
  C        11.6363483606       10.0912858641        8.8697529664
  C        12.4838775150        9.8636012090        7.5652299006
  C        11.4199418095        7.7406118581        9.6272391691
  C        10.5240012476        7.5760229702        8.3983307171
  C         9.6550898980        8.7212778351        8.1236805804
  C        10.1644256128       10.0485903417        8.6216570656
  N         9.3399625917       10.4642866287        9.8563032794
  C         9.4143198190       11.9487316724       10.0265791801
  O        11.7276480456        9.5707030523       11.2421246792
  O        11.4921720410        6.7806417094       10.4529563511
  C        10.1690427581        6.1818302991        8.2516120729
  O         9.3751900518        5.4552918814        9.0094817744
  O         8.5287450364        8.6563983848        7.5534310840
  O        14.0481901874        8.5234921253       11.1633852304
  O        14.4566210288        8.1898066742        6.5643523348
  O        16.2476160619        8.8254158226       10.3074618154
  O        18.6632858430        9.2469555281        9.5557708645
  N        10.6247683551        5.5722302871        7.2036626405
  C         7.9906262700        9.7903700411       10.0295515730
  H        16.9511616373        9.9991830965        4.6340592796
  H        19.3434820910        9.9809039721        5.2227433462
  H         9.8764648360       10.7632831744        7.9051612278
  H        15.2269823812        7.6135177306        6.4151185947
  H        14.2209648627       11.2379445180        7.7315473034
  H        11.9964874407       10.4655316773        6.7668017330
  H        12.4516411012        8.7505483950        7.3953232324
  H        17.8836019411        8.9916917338       10.2215959765
  H        15.0684290846        8.5540519648       11.0589519505
  H         8.1949062223        8.7885691219       10.3710080470
  H         7.3480031650       10.3642573617       10.7537232326
  H         7.4914082646        9.7552544851        9.0853430326
  H        10.4341413851       12.2700439563        9.7558199417
  H         8.6183128231       12.2927023091        9.3984003001
  H         9.2785214602       12.2420017645       11.0500062079
  H        10.4078737016        4.5337451905        6.9797873293
  H        11.1803492391        6.0152346674        6.4666722054
  H        12.1397328371        8.8536461532       11.7792329615
  H        11.8493245382       11.0701884669        9.2916862606
  C        14.3826381331       10.0838330812        5.1318271970
  H        20.1331738619        9.5173838670        7.6355462359
  H         9.0173070076        5.9060152729        9.8185021043
  H        14.7609198818        9.4735294745        4.3666684218
  H        13.3582951984       10.0854121139        5.0018901836
  H        14.7078882311       11.0698529206        5.0426462051
  H         9.9565166879       10.0898684857       10.6701303796
      57
 i =     1064, time =      532.000, E =      -287.9243703692
  C        17.2541733538        9.8978326589        5.7011834283
  C        16.3389848545        9.7630275639        6.7056765275
  C        16.7839574879        9.5367225313        8.0448402662
  C        18.1653281509        9.4987827267        8.3187942105
  C        19.1019858769        9.6927265635        7.3326810164
  C        18.6357622746        9.9225270771        6.0319564897
  C        15.8740247162        9.2772195750        9.1541907195
  C        14.5026893094        9.5034602142        9.0175971534
  C        14.0130350920       10.1391655629        7.7099583245
  C        14.8358441900        9.5676338482        6.4860635800
  C        13.6446334844        9.0437210796        9.9696931546
  C        12.1355633736        9.0971830267        9.9306168359
  C        11.6356718215       10.0921416601        8.8742332569
  C        12.4816525715        9.8598354186        7.5649505087
  C        11.4220174127        7.7416705017        9.6273116186
  C        10.5247900398        7.5773450712        8.3965613667
  C         9.6547224452        8.7205366212        8.1226308601
  C        10.1660335008       10.0500394008        8.6252213981
  N         9.3396621074       10.4640086873        9.8554983589
  C         9.4134814446       11.9488168313       10.0242530748
  O        11.7268799639        9.5711057088       11.2411942368
  O        11.4937453191        6.7806034695       10.4525746527
  C        10.1727206623        6.1836091218        8.2485222278
  O         9.3732399571        5.4593463667        9.0091965677
  O         8.5295633374        8.6570682465        7.5535075758
  O        14.0473452850        8.5256299666       11.1618896467
  O        14.4572613700        8.1909377501        6.5630450073
  O        16.2460278421        8.8211391349       10.3040784282
  O        18.6664552063        9.2468325352        9.5520126427
  N        10.6293949653        5.5732109230        7.2092522256
  C         7.9917063267        9.7865710276       10.0290480659
  H        16.9441919364       10.0037791975        4.6406976269
  H        19.3405083560        9.9730477010        5.2061088165
  H         9.8852580047       10.7758321308        7.9044446211
  H        15.2320739838        7.6012732214        6.4116136690
  H        14.2361956224       11.2485156420        7.7330951287
  H        11.9962677738       10.4722689643        6.7643968676
  H        12.4448338666        8.7533757696        7.4047329212
  H        17.8827588741        8.9869287309       10.2370905449
  H        15.0762006997        8.5611882233       11.0519163829
  H         8.1861123948        8.7838281897       10.3823538185
  H         7.3565184374       10.3521977722       10.7619162073
  H         7.4942991961        9.7339453869        9.0792761021
  H        10.4213784538       12.2746516851        9.7471450692
  H         8.6096986464       12.2883012838        9.4025384864
  H         9.2779718198       12.2390421221       11.0439223756
  H        10.3992680542        4.5395392731        6.9813055831
  H        11.1757828835        6.0170706084        6.4580229916
  H        12.1346646766        8.8442561690       11.7828434624
  H        11.8386548427       11.0788419643        9.2947265803
  C        14.3798861032       10.0812763628        5.1320002840
  H        20.1318557897        9.5095638035        7.6498439818
  H         9.0127015571        5.9079981550        9.8111657091
  H        14.7646284004        9.4800374780        4.3704390059
  H        13.3596175669       10.0861704753        5.0097333104
  H        14.6970240889       11.0767546258        5.0345482831
  H         9.9598992529       10.1075726665       10.6683637793
      57
 i =     1065, time =      532.500, E =      -287.9244456487
  C        17.2544908243        9.9021328657        5.7020749275
  C        16.3354994946        9.7607165099        6.7058246999
  C        16.7824577404        9.5360864899        8.0438029227
  C        18.1657573054        9.4989671195        8.3202672098
  C        19.1022180571        9.6954301350        7.3312957689
  C        18.6343713359        9.9217932045        6.0360057869
  C        15.8756818441        9.2770792032        9.1534739524
  C        14.5037919952        9.5027751282        9.0140994632
  C        14.0138222382       10.1387301682        7.7091947390
  C        14.8351569110        9.5641010803        6.4856825161
  C        13.6460275111        9.0420377769        9.9712508783
  C        12.1326242085        9.0955513139        9.9297918721
  C        11.6353625163       10.0931045898        8.8787698082
  C        12.4794109143        9.8560574021        7.5647095749
  C        11.4239505511        7.7422819666        9.6274468702
  C        10.5257200171        7.5790881937        8.3952683910
  C         9.6542288416        8.7193623602        8.1214120066
  C        10.1674784089       10.0513024748        8.6288019437
  N         9.3397025212       10.4635663713        9.8551133791
  C         9.4126136192       11.9487824283       10.0218021130
  O        11.7260617108        9.5713254437       11.2402480181
  O        11.4953782318        6.7808035632       10.4520468648
  C        10.1762525292        6.1856123802        8.2455465275
  O         9.3712038429        5.4633651156        9.0089459568
  O         8.5305304441        8.6577402712        7.5536248955
  O        14.0463606180        8.5278077527       11.1602244069
  O        14.4580631244        8.1917747981        6.5617039457
  O        16.2446750463        8.8168449564       10.3006787584
  O        18.6694460085        9.2466604953        9.5484307472
  N        10.6340978029        5.5735767980        7.2143968631
  C         7.9927432980        9.7830298586       10.0287070588
  H        16.9378020152       10.0083121360        4.6492173264
  H        19.3378708089        9.9656017535        5.1895463236
  H         9.8934778723       10.7903138568        7.9010339918
  H        15.2360897285        7.5902319023        6.4081560079
  H        14.2506550883       11.2572383059        7.7349928967
  H        11.9972185934       10.4772952715        6.7624687422
  H        12.4372292767        8.7584566954        7.4127261683
  H        17.8844875852        8.9834814469       10.2482997465
  H        15.0849157937        8.5682221924       11.0452162462
  H         8.1772809871        8.7782456319       10.3941882061
  H         7.3668556815       10.3392714173       10.7691185356
  H         7.4964876352        9.7127004133        9.0716837324
  H        10.4079361027       12.2796460088        9.7376599232
  H         8.6004667178       12.2863949739        9.4054976945
  H         9.2764155132       12.2361482655       11.0400449280
  H        10.3911991355        4.5500300058        6.9846895303
  H        11.1707665943        6.0196130878        6.4512213226
  H        12.1286475104        8.8363173518       11.7875067234
  H        11.8290755439       11.0882715348        9.2975856865
  C        14.3773768662       10.0787648591        5.1325344990
  H        20.1305202284        9.5027051278        7.6629572363
  H         9.0096373939        5.9102993036        9.8025870494
  H        14.7706168311        9.4841389180        4.3707974641
  H        13.3543576780       10.0864462812        5.0175034439
  H        14.6877211326       11.0877726738        5.0252171148
  H         9.9616253731       10.1255346375       10.6646167589
      57
 i =     1066, time =      533.000, E =      -287.9254560829
  C        17.2549244656        9.9065561729        5.7028551780
  C        16.3317720292        9.7582408451        6.7062208755
  C        16.7809644485        9.5354540724        8.0428894317
  C        18.1661394717        9.4990846238        8.3220712678
  C        19.1025235850        9.6981335393        7.3296765169
  C        18.6331017514        9.9209449971        6.0399364672
  C        15.8774212292        9.2769391607        9.1527778148
  C        14.5045967036        9.5021993359        9.0102456960
  C        14.0145782275       10.1385817217        7.7084655731
  C        14.8343272842        9.5606016307        6.4853862934
  C        13.6473463993        9.0402201993        9.9730767013
  C        12.1295205798        9.0940514294        9.9287884297
  C        11.6354207920       10.0942053437        8.8833630651
  C        12.4771518782        9.8523550006        7.5645175246
  C        11.4257324285        7.7424443187        9.6276371067
  C        10.5268014625        7.5812497850        8.3944552052
  C         9.6536331218        8.7177833725        8.1200344607
  C        10.1687329537       10.0524239375        8.6323296044
  N         9.3400729536       10.4629756816        9.8551229443
  C         9.4116307463       11.9486253374       10.0192048323
  O        11.7252078008        9.5713308129       11.2393125031
  O        11.4970769781        6.7812427320       10.4513713181
  C        10.1796003361        6.1878675798        8.2427447341
  O         9.3691099336        5.4673411972        9.0086771766
  O         8.5316348981        8.6584125191        7.5537747923
  O        14.0452696544        8.5300268124       11.1583935039
  O        14.4590647882        8.1922624792        6.5603195519
  O        16.2435598746        8.8125164348       10.2972804112
  O        18.6722492438        9.2464310814        9.5450581611
  N        10.6389238990        5.5733446439        7.2190483485
  C         7.9937401723        9.7796827685       10.0285033468
  H        16.9320091770       10.0128378578        4.6592313028
  H        19.3349509795        9.9585229929        5.1739966326
  H         9.9013390892       10.8059621583        7.8956369845
  H        15.2382939977        7.5810544707        6.4048838081
  H        14.2640709078       11.2634483650        7.7371647882
  H        11.9993971185       10.4803686301        6.7612467015
  H        12.4288554423        8.7651758486        7.4191256140
  H        17.8890763383        8.9814894219       10.2547348468
  H        15.0942153120        8.5751118923       11.0388711222
  H         8.1685876737        8.7720958138       10.4063687839
  H         7.3787242566       10.3257635127       10.7753383840
  H         7.4981965196        9.6916666019        9.0631156837
  H        10.3943825877       12.2851776601        9.7272086439
  H         8.5907384935       12.2869066160        9.4073966377
  H         9.2738897066       12.2333870523       11.0385542846
  H        10.3836593471        4.5647826637        6.9898820151
  H        11.1651250244        6.0226796720        6.4465956673
  H        12.1214336889        8.8302955384       11.7928062893
  H        11.8206630771       11.0980619579        9.3001610570
  C        14.3751138581       10.0763861602        5.1334187718
  H        20.1289367111        9.4969007566        7.6746480650
  H         9.0078655166        5.9132997546        9.7933402050
  H        14.7787969609        9.4857904869        4.3676736500
  H        13.3427252579       10.0861142861        5.0251581362
  H        14.6796703668       11.1018728200        5.0148758863
  H         9.9618528806       10.1433576010       10.6592390192
      57
 i =     1067, time =      533.500, E =      -287.9266758381
  C        17.2554445773        9.9111071515        5.7035972103
  C        16.3278255192        9.7556032030        6.7068502890
  C        16.7794950202        9.5348180845        8.0421102733
  C        18.1664606349        9.4991483159        8.3241660393
  C        19.1029202655        9.7008265378        7.3278839883
  C        18.6319935617        9.9199915702        6.0436481667
  C        15.8792129653        9.2768035985        9.1520702723
  C        14.5051032253        9.5017159968        9.0060568623
  C        14.0153115839       10.1387419958        7.7077681405
  C        14.8333574368        9.5571501742        6.4851703510
  C        13.6485843053        9.0382795585        9.9751348558
  C        12.1262720993        9.0926890388        9.9276251134
  C        11.6358448311       10.0954782313        8.8880200897
  C        12.4748759616        9.8488140399        7.5643907862
  C        11.4273578426        7.7421612504        9.6278733939
  C        10.5280450670        7.5838266904        8.3941200771
  C         9.6529604891        8.7158273791        8.1185104156
  C        10.1697737802       10.0534575247        8.6357349887
  N         9.3407544196       10.4622552433        9.8554900326
  C         9.4104356919       11.9483512890       10.0164479304
  O        11.7243257128        9.5710981616       11.2384072304
  O        11.4988502096        6.7819198173       10.4505468142
  C        10.1827377678        6.1904025704        8.2401673611
  O         9.3669849696        5.4712731197        9.0083300942
  O         8.5328654397        8.6590830238        7.5539478179
  O        14.0441023526        8.5322914282       11.1563994003
  O        14.4602912246        8.1923573580        6.5588830465
  O        16.2426825574        8.8081305747       10.2938944713
  O        18.6748696257        9.2461379762        9.5419145513
  N        10.6439260356        5.5725541339        7.2231864189
  C         7.9947055456        9.7764494759       10.0284000990
  H        16.9267795251       10.0174352862        4.6702463241
  H        19.3312334560        9.9517742965        5.1602700760
  H         9.9090740923       10.8219527130        7.8890328532
  H        15.2382054043        7.5742015930        6.4018818162
  H        14.2762253772       11.2666754298        7.7395383250
  H        12.0028051076       10.4813371370        6.7608761985
  H        12.4197241662        8.7727986250        7.4237692793
  H        17.8966921571        8.9810261202       10.2561149798
  H        15.1037906844        8.5818305039       11.0328665920
  H         8.1601833139        8.7656950845       10.4187378341
  H         7.3917759324       10.3120028819       10.7806931501
  H         7.4996935276        9.6709756916        9.0541837653
  H        10.3812499945       12.2914068589        9.7156276710
  H         8.5807117081       12.2896912922        9.4084354847
  H         9.2704644721       12.2307699205       11.0394115614
  H        10.3765461248        4.5830470343        6.9967365484
  H        11.1587625749        6.0261388582        6.4443497136
  H        12.1128373290        8.8265352903       11.7984034466
  H        11.8134762603       11.1078025776        9.3023551305
  C        14.3730591785       10.0742177138        5.1346048624
  H        20.1269215715        9.4922280048        7.6847104303
  H         9.0070791756        5.9174360501        9.7840812884
  H        14.7888890783        9.4852311518        4.3613499079
  H        13.3256090936       10.0850537187        5.0327149099
  H        14.6724888417       11.1178391097        5.0037672455
  H         9.9608479248       10.1606415738       10.6527110529
      57
 i =     1068, time =      534.000, E =      -287.9273688268
  C        17.2560161448        9.9157229655        5.7043734374
  C        16.3237440053        9.7528452275        6.7076871299
  C        16.7780888524        9.5341803812        8.0414863872
  C        18.1667050212        9.4991721537        8.3264728439
  C        19.1034126511        9.7034607014        7.3260067882
  C        18.6310889825        9.9189549505        6.0469992054
  C        15.8809969901        9.2766777799        9.1513334283
  C        14.5053076223        9.5013134295        9.0016178702
  C        14.0160161301       10.1392138117        7.7071088132
  C        14.8322630567        9.5538094578        6.4850338771
  C        13.6497181935        9.0362565105        9.9773556212
  C        12.1229462916        9.0914863480        9.9263401437
  C        11.6366224502       10.0969376843        8.8926785868
  C        12.4726216445        9.8455703024        7.5643535705
  C        11.4287996954        7.7414481734        9.6281416427
  C        10.5294415050        7.5867727474        8.3942604037
  C         9.6522481202        8.7135535710        8.1168784087
  C        10.1705684529       10.0544426838        8.6389015354
  N         9.3417081317       10.4614373849        9.8561598481
  C         9.4089472776       11.9479797572       10.0135712935
  O        11.7234297507        9.5706174326       11.2375583545
  O        11.5006806878        6.7828201169       10.4495863770
  C        10.1856009686        6.1932032308        8.2378943056
  O         9.3648859463        5.4751045039        9.0078490131
  O         8.5341911203        8.6597391717        7.5541305797
  O        14.0429032260        8.5345722376       11.1542757682
  O        14.4617328146        8.1920288703        6.5574098578
  O        16.2420551641        8.8037285793       10.2905786327
  O        18.6772830266        9.2457814190        9.5390564528
  N        10.6490813187        5.5712835707        7.2267572531
  C         7.9956392676        9.7732889779       10.0283548994
  H        16.9221139172       10.0221295938        4.6815105894
  H        19.3263921284        9.9454298532        5.1492175893
  H         9.9167771866       10.8372348586        7.8820952253
  H        15.2356136184        7.5700200499        6.3992259341
  H        14.2867703501       11.2666007546        7.7420072885
  H        12.0073292965       10.4801370553        6.7614162180
  H        12.4099788521        8.7803923385        7.4264483622
  H        17.9072715500        8.9821068221       10.2523506494
  H        15.1132479780        8.5882590444       11.0272499920
  H         8.1523320597        8.7594717759       10.4309352559
  H         7.4054068365       10.2985686741       10.7853168307
  H         7.5012348522        9.6510676499        9.0456459369
  H        10.3691862940       12.2983821065        9.7029530360
  H         8.5707912301       12.2944987891        9.4088544488
  H         9.2662999144       12.2282976284       11.0423426043
  H        10.3697553401        4.6034417109        7.0048950078
  H        11.1517727435        6.0298610037        6.4445706897
  H        12.1028807565        8.8252929425       11.8039649273
  H        11.8076715362       11.1169614101        9.3040529141
  C        14.3711754199       10.0723521288        5.1359956389
  H        20.1243890370        9.4888149248        7.6928244339
  H         9.0069607783        5.9230894348        9.7756206369
  H        14.8002803568        9.4829453705        4.3525192090
  H        13.3046810502       10.0831694106        5.0401051563
  H        14.6658857055       11.1341709556        4.9923186086
  H         9.9590032091       10.1767182643       10.6457430116
      57
 i =     1069, time =      534.500, E =      -287.9271412166
  C        17.2566121038        9.9203897716        5.7052691703
  C        16.3195711478        9.7499805643        6.7087105216
  C        16.7767689224        9.5335357924        8.0410280792
  C        18.1668637229        9.4991724514        8.3289286413
  C        19.1040006170        9.7060192644        7.3241130725
  C        18.6304025108        9.9178461154        6.0499069643
  C        15.8827302184        9.2765641134        9.1505466489
  C        14.5052163775        9.5009727436        8.9969710316
  C        14.0166894134       10.1399838698        7.7064848168
  C        14.8310488007        9.5506010605        6.4849735783
  C        13.6507396457        9.0341717671        9.9796877859
  C        12.1195754784        9.0904463163        9.9249611998
  C        11.6377403138       10.0986072909        8.8973251842
  C        12.4704069116        9.8427103484        7.5644335668
  C        11.4300516204        7.7403269329        9.6284287118
  C        10.5309924995        7.5900632559        8.3948623574
  C         9.6515273882        8.7110033829        8.1151642349
  C        10.1711051077       10.0554253103        8.6417599495
  N         9.3428932534       10.4605486045        9.8570705788
  C         9.4070806659       11.9475367329       10.0105958311
  O        11.7225184988        9.5698884617       11.2367744892
  O        11.5025702609        6.7839317529       10.4484967774
  C        10.1881713647        6.1962759067        8.2359656327
  O         9.3628417622        5.4788285666        9.0071812236
  O         8.5355925614        8.6603750695        7.5543104377
  O        14.0417009850        8.5368639994       11.1520371564
  O        14.4633756093        8.1912649547        6.5559032628
  O        16.2416781183        8.7993035169       10.2873490957
  O        18.6795049219        9.2453614356        9.5364943177
  N        10.6544180736        5.5696307501        7.2297833379
  C         7.9965573182        9.7701225609       10.0283221431
  H        16.9179217900       10.0270038011        4.6923424784
  H        19.3202118357        9.9394980172        5.1413394664
  H         9.9245809137       10.8510213515        7.8755527179
  H        15.2305934409        7.5685409432        6.3969025186
  H        14.2955516285       11.2631568584        7.7444944547
  H        12.0128247162       10.4768336711        6.7628207684
  H        12.3996647017        8.7871011064        7.4270456430
  H        17.9206932726        8.9846660457       10.2436145872
  H        15.1223663017        8.5943597963       11.0219772416
  H         8.1451946229        8.7537655916       10.4427325174
  H         7.4191177302       10.2859121284       10.7894779852
  H         7.5030716497        9.6321490106        9.0381158794
  H        10.3585519955       12.3061725874        9.6891516674
  H         8.5612945747       12.3010538649        9.4089314525
  H         9.2615556595       12.2259036491       11.0468871431
  H        10.3629834488        4.6244367365        7.0139604156
  H        11.1442754542        6.0338103388        6.4471485059
  H        12.0915826835        8.8266127573       11.8093229899
  H        11.8033138191       11.1251676171        9.3051904008
  C        14.3693872178       10.0708362062        5.1374877686
  H        20.1213149788        9.4867098207        7.6988335680
  H         9.0072087851        5.9306254161        9.7685768307
  H        14.8123380183        9.4795647447        4.3420283314
  H        13.2817065511       10.0803744276        5.0473436175
  H        14.6595180608       11.1496295098        4.9808394459
  H         9.9567957928       10.1911220639       10.6390749490
      57
 i =     1070, time =      535.000, E =      -287.9260018538
  C        17.2572071144        9.9250924648        5.7063683297
  C        16.3153527629        9.7470237418        6.7098992688
  C        16.7755580547        9.5328793879        8.0407442939
  C        18.1669308916        9.4991665520        8.3314653817
  C        19.1046749210        9.7084871685        7.3222675972
  C        18.6299350541        9.9166753459        6.0523066157
  C        15.8843676707        9.2764633471        9.1496949301
  C        14.5048387660        9.5006740083        8.9921612996
  C        14.0173239288       10.1410228220        7.7058920715
  C        14.8297182333        9.5475443947        6.4849861663
  C        13.6516400356        9.0320473230        9.9820768813
  C        12.1161925235        9.0895687269        9.9235170315
  C        11.6391813797       10.1005044958        8.9019426101
  C        12.4682543551        9.8403045983        7.5646629465
  C        11.4311089181        7.7388267423        9.6287199859
  C        10.5326978506        7.5936685351        8.3959077201
  C         9.6508303445        8.7082202267        8.1133966675
  C        10.1713800813       10.0564424787        8.6442523400
  N         9.3442636213       10.4596153108        9.8581551432
  C         9.4047673173       11.9470560577       10.0075496339
  O        11.7215848715        9.5689228103       11.2360567222
  O        11.5045202426        6.7852393236       10.4472871361
  C        10.1904384256        6.1996195766        8.2344117623
  O         9.3608733716        5.4824474468        9.0062867786
  O         8.5370492118        8.6609840260        7.5544739139
  O        14.0405214875        8.5391602902       11.1497006243
  O        14.4651888350        8.1900694824        6.5543704458
  O        16.2415513459        8.7948489814       10.2842181787
  O        18.6815618597        9.2448816536        9.5342266398
  N        10.6599601790        5.5677136913        7.2323126340
  C         7.9974797703        9.7668763144       10.0282596064
  H        16.9140990755       10.0321408903        4.7020676243
  H        19.3126239425        9.9339963085        5.1369424547
  H         9.9325604003       10.8626520687        7.8700189454
  H        15.2234921729        7.5695633810        6.3948422986
  H        14.3024680397       11.2564739870        7.7469276743
  H        12.0190857051       10.4716008798        6.7649463015
  H        12.3888320036        8.7921563932        7.4254839539
  H        17.9366725292        8.9885599198       10.2303282561
  H        15.1309920512        8.6000987956       11.0169861051
  H         8.1389255259        8.7488713735       10.4539101151
  H         7.4324050423       10.2744832389       10.7934815727
  H         7.5054104210        9.6144226572        9.0321211074
  H        10.3495259730       12.3147813883        9.6742652639
  H         8.5525300097       12.3090535543        9.4089390632
  H         9.2564154068       12.2234999611       11.0524579935
  H        10.3558108524        4.6442382639        7.0234476637
  H        11.1364786253        6.0380102937        6.4518110046
  H        12.0790455396        8.8303750113       11.8144230924
  H        11.8004645550       11.1321218918        9.3057339679
  C        14.3676186543       10.0696975589        5.1389729505
  H        20.1177628962        9.4859370969        7.7026283726
  H         9.0076054081        5.9402899039        9.7633739222
  H        14.8243754298        9.4757677167        4.3308140114
  H        13.2584640968       10.0766031051        5.0544272152
  H        14.6530978050       11.1631455017        4.9696276830
  H         9.9547557617       10.2034174577       10.6334914032
      57
 i =     1071, time =      535.500, E =      -287.9242950079
  C        17.2577752189        9.9298062390        5.7077444966
  C        16.3111440800        9.7439959351        6.7112300211
  C        16.7744806408        9.5322078292        8.0406429132
  C        18.1669039486        9.4991724695        8.3340066852
  C        19.1054158218        9.7108468243        7.3205330344
  C        18.6296757557        9.9154546336        6.0541484797
  C        15.8858605372        9.2763747144        9.1487705222
  C        14.5041877444        9.5003970809        8.9872452669
  C        14.0179056653       10.1422832368        7.7053262083
  C        14.8282762369        9.5446617955        6.4850680173
  C        13.6524087786        9.0299104145        9.9844611385
  C        12.1128369425        9.0888519355        9.9220401578
  C        11.6409221172       10.1026353980        8.9065004416
  C        12.4661942345        9.8384034407        7.5650764854
  C        11.4319666359        7.7369870387        9.6289987384
  C        10.5345518871        7.5975474601        8.3973704551
  C         9.6501905058        8.7052543976        8.1116112923
  C        10.1713975158       10.0575190205        8.6463292301
  N         9.3457690962       10.4586635716        9.8593446344
  C         9.4019652657       11.9465787415       10.0044692873
  O        11.7206185591        9.5677456527       11.2353998325
  O        11.5065278246        6.7867214193       10.4459713244
  C        10.1923978235        6.2032186844        8.2332557645
  O         9.3589938755        5.4859676302        9.0051455331
  O         8.5385377145        8.6615576153        7.5546066094
  O        14.0393905085        8.5414492049       11.1472900841
  O        14.4671220414        8.1884651443        6.5528254666
  O        16.2416740182        8.7903672449       10.2812000344
  O        18.6834907959        9.2443516547        9.5322403699
  N        10.6657140060        5.5656623342        7.2344098619
  C         7.9984269014        9.7634925748       10.0281334765
  H        16.9105557580       10.0376060044        4.7100676796
  H        19.3037166740        9.9289589109        5.1361412658
  H         9.9407178463       10.8715935333        7.8659837093
  H        15.2149351711        7.5726540598        6.3929238801
  H        14.3074635611       11.2468956260        7.7492371754
  H        12.0258388996       10.4647301245        6.7675501422
  H        12.3775651560        8.7949679741        7.4217425141
  H        17.9546692565        8.9935399688       10.2132358085
  H        15.1390164799        8.6054341392       11.0122107211
  H         8.1336837744        8.7450281528       10.4642514408
  H         7.4447714882       10.2647181029       10.7976172431
  H         7.5083934919        9.5981132532        9.0280843464
  H        10.3421012519       12.3241151993        9.6584511760
  H         8.5447828872       12.3181656202        9.4091220648
  H         9.2510857413       12.2209986198       11.0583948625
  H        10.3477529426        4.6609330453        7.0328124682
  H        11.1286761786        6.0425292618        6.4581297524
  H        12.0654733709        8.8362908930       11.8193159488
  H        11.7991846804       11.1375982331        9.3056832717
  C        14.3658053019       10.0689495205        5.1403457320
  H        20.1138904974        9.4864957618        7.7041453179
  H         9.0080497248        5.9521396290        9.7601791304
  H        14.8356943185        9.4722080565        4.3198194733
  H        13.2366085269       10.0718223617        5.0613158385
  H        14.6464123527       11.1738332256        4.9589799013
  H         9.9534144985       10.2132059475       10.6297537223
      57
 i =     1072, time =      536.000, E =      -287.9224312339
  C        17.2582928997        9.9345367704        5.7094654458
  C        16.3069734456        9.7408995687        6.7126885405
  C        16.7735526009        9.5315138543        8.0407293037
  C        18.1667840469        9.4992083966        8.3364914963
  C        19.1061996717        9.7130984591        7.3189531102
  C        18.6296003980        9.9141876076        6.0554160310
  C        15.8871701038        9.2762951197        9.1477649230
  C        14.5032746249        9.5001194665        8.9822498611
  C        14.0184188739       10.1437096243        7.7047776164
  C        14.8267173571        9.5419544726        6.4852154684
  C        13.6530396164        9.0277754321        9.9867919857
  C        12.1095266211        9.0882865999        9.9205538249
  C        11.6429470070       10.1050112112        8.9109934251
  C        12.4642455639        9.8370139546        7.5657130887
  C        11.4326271285        7.7348427609        9.6292482884
  C        10.5365587339        7.6016794827        8.3992306367
  C         9.6496365751        8.7021382051        8.1098336169
  C        10.1711693132       10.0586761027        8.6479683479
  N         9.3473734007       10.4577089926        9.8605852778
  C         9.3986386797       11.9461465426       10.0013699992
  O        11.7195986238        9.5663859418       11.2347866628
  O        11.5086029606        6.7883627975       10.4445572414
  C        10.1940656617        6.2070737062        8.2325022265
  O         9.3571929945        5.4894307203        9.0037502392
  O         8.5400408027        8.6620906622        7.5546948378
  O        14.0383246360        8.5437328421       11.1448159245
  O        14.4691220271        8.1864804173        6.5512763021
  O        16.2420449057        8.7858324575       10.2782857221
  O        18.6853597800        9.2437842427        9.5304890248
  N        10.6717121720        5.5635817708        7.2361678784
  C         7.9994247381        9.7599064702       10.0279220970
  H        16.9072087463       10.0434835346        4.7159196076
  H        19.2936594001        9.9243914120        5.1388400694
  H         9.9490549601       10.8775241876        7.8637701519
  H        15.2057440200        7.5771770057        6.3909573496
  H        14.3105771357       11.2349050996        7.7513771999
  H        12.0328074286       10.4565671674        6.7703196507
  H        12.3658988407        8.7952358170        7.4158402429
  H        17.9739519590        8.9992694856       10.1933216591
  H        15.1464364241        8.6103603062       11.0075464493
  H         8.1295853675        8.7423729102       10.4736418554
  H         7.4558667065       10.2569186258       10.8021430290
  H         7.5121144783        9.5833186531        9.0262685704
  H        10.3360280187       12.3340589973        9.6418508821
  H         8.5382268408       12.3281161091        9.4096828987
  H         9.2457401007       12.2183060530       11.0640747675
  H        10.3382773697        4.6729174928        7.0415986323
  H        11.1211657771        6.0475131509        6.4655872353
  H        12.0510527692        8.8439536184       11.8242000033
  H        11.7995197996       11.1415015162        9.3050731525
  C        14.3638830423       10.0685871796        5.1415224893
  H        20.1099132090        9.4883612463        7.7033858598
  H         9.0085765598        5.9661098411        9.7588410704
  H        14.8457305251        9.4694318177        4.3098255170
  H        13.2173938181       10.0659939725        5.0679917489
  H        14.6392695570       11.1810980462        4.9490940282
  H         9.9532188469       10.2202420336       10.6284682591
      57
 i =     1073, time =      536.500, E =      -287.9206832207
  C        17.2587293809        9.9392526920        5.7115668081
  C        16.3029023272        9.7377622251        6.7142504755
  C        16.7727960587        9.5307960433        8.0410074498
  C        18.1665767772        9.4992921783        8.3388389354
  C        19.1069888346        9.7152264727        7.3175757239
  C        18.6296752625        9.9128873565        6.0561026204
  C        15.8882479472        9.2762204634        9.1466817981
  C        14.5021189905        9.4998204952        8.9772433258
  C        14.0188376461       10.1452196864        7.7042395000
  C        14.8250472967        9.5394437438        6.4854232371
  C        13.6535197112        9.0256746788        9.9890004415
  C        12.1063059364        9.0878657223        9.9190929992
  C        11.6452231470       10.1076161697        8.9153757771
  C        12.4624437691        9.8361231704        7.5666070801
  C        11.4330883603        7.7324513367        9.6294485457
  C        10.5387054916        7.6060088733        8.4014526238
  C         9.6492009972        8.6989291187        8.1081042538
  C        10.1707147591       10.0599155182        8.6491461844
  N         9.3490375964       10.4567688338        9.8618282093
  C         9.3947989827       11.9458060305        9.9982874431
  O        11.7185085886        9.5648926719       11.2341980782
  O        11.5107392162        6.7901327260       10.4430658980
  C        10.1954500422        6.2111478784        8.2321550639
  O         9.3554644416        5.4928634142        9.0021223854
  O         8.5415305853        8.6625730929        7.5547239670
  O        14.0373478939        8.5459944423       11.1423095887
  O        14.4711074943        8.1841717686        6.5497467010
  O        16.2426597123        8.7812559013       10.2754870629
  O        18.6872447636        9.2432051222        9.5289164050
  N        10.6779232165        5.5615586448        7.2376682807
  C         8.0004890374        9.7560991141       10.0276222454
  H        16.9040537250       10.0497897052        4.7193443064
  H        19.2828331426        9.9203405265        5.1447271887
  H         9.9574593603       10.8802157607        7.8635847627
  H        15.1970193982        7.5822805568        6.3887180767
  H        14.3118799316       11.2212733020        7.7532951379
  H        12.0396249278       10.4475987803        6.7728498008
  H        12.3539917044        8.7929644175        7.4079039267
  H        17.9932469253        9.0052251126       10.1721197059
  H        15.1532308997        8.6148311991       11.0029234536
  H         8.1267744119        8.7409854266       10.4819297888
  H         7.4653421455       10.2513569296       10.8071760889
  H         7.5165678867        9.5702330622        9.0268168912
  H        10.3309516274       12.3443482123        9.6248091136
  H         8.5330174234       12.3385662631        9.4107679326
  H         9.2405858105       12.2153705201       11.0688759964
  H        10.3270521759        4.6790055043        7.0493837431
  H        11.1143363629        6.0531064419        6.4735169327
  H        12.0361368979        8.8527669538       11.8293411291
  H        11.8015129345       11.1437986655        9.3039759844
  C        14.3618152963       10.0685993115        5.1424262398
  H        20.1061506383        9.4914749061        7.7004003169
  H         9.0093395745        5.9818398154        9.7589496008
  H        14.8539245740        9.4678984130        4.3015619147
  H        13.2019538819       10.0591447489        5.0743649059
  H        14.6315928228       11.1844944962        4.9402164018
  H         9.9544732722       10.2243238287       10.6300370461
      57
 i =     1074, time =      537.000, E =      -287.9191585976
  C        17.2590509317        9.9439253214        5.7140584878
  C        16.2989888835        9.7346115223        6.7158923018
  C        16.7722288393        9.5300534158        8.0414783192
  C        18.1662926444        9.4994403822        8.3409731732
  C        19.1077396885        9.7172195333        7.3164362156
  C        18.6298553268        9.9115663984        6.0562300318
  C        15.8890504224        9.2761452933        9.1455284671
  C        14.5007437458        9.4994795717        8.9722936335
  C        14.0191314602       10.1467161091        7.7037032471
  C        14.8232718091        9.5371467860        6.4856848595
  C        13.6538365128        9.0236399762        9.9910186805
  C        12.1032171302        9.0875786271        9.9176915579
  C        11.6477144198       10.1104242670        8.9195998138
  C        12.4608207902        9.8356831941        7.5677876289
  C        11.4333515851        7.7298776078        9.6295784611
  C        10.5409769294        7.6104769177        8.4039968988
  C         9.6489128867        8.6956847675        8.1064627204
  C        10.1700606391       10.0612282381        8.6498568097
  N         9.3507364131       10.4558529023        9.8630444122
  C         9.3904803388       11.9456009385        9.9952507744
  O        11.7173303223        9.5633225443       11.2336091533
  O        11.5129302955        6.7919970720       10.4415207266
  C        10.1965676965        6.2153973040        8.2322055519
  O         9.3537934429        5.4962978360        9.0003007653
  O         8.5429819956        8.6629950579        7.5546803327
  O        14.0364823429        8.5482177863       11.1398029982
  O        14.4729914882        8.1816060938        6.5482619483
  O        16.2435111579        8.7766484273       10.2728121885
  O        18.6892454647        9.2426487559        9.5274396771
  N        10.6842926526        5.5596256955        7.2389901755
  C         8.0016311114        9.7520728519       10.0272513242
  H        16.9011478969       10.0565112300        4.7203160695
  H        19.2717530378        9.9168488036        5.1532555093
  H         9.9657781154       10.8796195266        7.8654757699
  H        15.1899668266        7.5870072710        6.3859505537
  H        14.3115227602       11.2069683641        7.7549533710
  H        12.0459141228       10.4383659463        6.7746985820
  H        12.3420382673        8.7884923940        7.3981466487
  H        18.0108811350        9.0107406890       10.1515570969
  H        15.1594185821        8.6188048498       10.9982735590
  H         8.1253723198        8.7408509841       10.4890215743
  H         7.4729823144       10.2481630224       10.8126883820
  H         7.5216699957        9.5589996920        9.0297051218
  H        10.3264066211       12.3546664843        9.6077231111
  H         8.5292123200       12.3491984698        9.4124597321
  H         9.2358097334       12.2121704944       11.0722739218
  H        10.3140227360        4.6788675575        7.0559231738
  H        11.1085621625        6.0594585778        6.4812187046
  H        12.0211078117        8.8620345263       11.8350839491
  H        11.8051867405       11.1445698799        9.3025003169
  C        14.3595779354       10.0689622206        5.1430013793
  H        20.1029747741        9.4957478396        7.6953041455
  H         9.0105689346        5.9988113719        9.7598957874
  H        14.8598407364        9.4679326966        4.2955844945
  H        13.1910992487       10.0513270436        5.0803366486
  H        14.6233642682       11.1838299064        4.9325449385
  H         9.9572698292       10.2253997996       10.6345467507
      57
 i =     1075, time =      537.500, E =      -287.9180262932
  C        17.2592225869        9.9485518296        5.7169373128
  C        16.2952680542        9.7314594343        6.7176000016
  C        16.7718614753        9.5292817797        8.0421428375
  C        18.1659450911        9.4996684723        8.3428360310
  C        19.1084088586        9.7190797582        7.3155515891
  C        18.6300867210        9.9102301311        6.0558476392
  C        15.8895432146        9.2760628098        9.1443087180
  C        14.4991672381        9.4990749175        8.9674433528
  C        14.0192674128       10.1480977689        7.7031561396
  C        14.8213882594        9.5350662952        6.4859941514
  C        13.6539790458        9.0216922859        9.9927909895
  C        12.1002849759        9.0874103286        9.9163748554
  C        11.6503951988       10.1134139764        8.9236370037
  C        12.4593952876        9.8356185148        7.5692814910
  C        11.4334220177        7.7271792699        9.6296170898
  C        10.5433672473        7.6150451552        8.4068343275
  C         9.6487962083        8.6924460859        8.1049385444
  C        10.1692361616       10.0626011416        8.6501146822
  N         9.3524682071       10.4549589988        9.8642328045
  C         9.3857125785       11.9455677143        9.9922675590
  O        11.7160401789        9.5617272531       11.2329896251
  O        11.5151811235        6.7939286086       10.4399393266
  C        10.1974475637        6.2197928625        8.2326350882
  O         9.3521520611        5.4997911447        8.9983214536
  O         8.5443793741        8.6633490179        7.5545512129
  O        14.0357442171        8.5503983170       11.1373154478
  O        14.4747009220        8.1788382272        6.5468392740
  O        16.2445938673        8.7719992589       10.2702542253
  O        18.6914867980        9.2421527089        9.5259514865
  N        10.6907738257        5.5577493871        7.2402080941
  C         8.0028634922        9.7478320669       10.0268461340
  H        16.8985970195       10.0636378229        4.7190609104
  H        19.2609999010        9.9139375643        5.1637013422
  H         9.9738642093       10.8758576106        7.8693440223
  H        15.1856978297        7.5904609380        6.3823886638
  H        14.3097212547       11.1930401589        7.7563375421
  H        12.0513456070       10.4293717017        6.7754421453
  H        12.3302070118        8.7824067786        7.3868091844
  H        18.0249964928        9.0150860804       10.1336976359
  H        15.1650746527        8.6222608105       10.9935139363
  H         8.1254714877        8.7418655294       10.4949160781
  H         7.4787447205       10.2473065128       10.8185207938
  H         7.5272867094        9.5496561780        9.0347606477
  H        10.3218630348       12.3647243754        9.5909335507
  H         8.5267522833       12.3597802083        9.4147838868
  H         9.2315483295       12.2087029163       11.0738855126
  H        10.2994210709        4.6730876747        7.0611929658
  H        11.1041340781        6.0667191053        6.4880742178
  H        12.0062672722        8.8710768226       11.8418302614
  H        11.8105650664       11.1440032551        9.3007777261
  C        14.3571468668       10.0696430894        5.1432167479
  H        20.1007676981        9.5010913950        7.6882382569
  H         9.0125266520        6.0164990598        9.7609860615
  H        14.8631996042        9.4697253299        4.2922405549
  H        13.1852772170       10.0425731303        5.0858332316
  H        14.6145799997       11.1791528975        4.9261891057
  H         9.9614871449       10.2235665844       10.6417745417
      57
 i =     1076, time =      538.000, E =      -287.9178010332
  C        17.2592055257        9.9530644822        5.7201353963
  C        16.2918243353        9.7283638059        6.7193361036
  C        16.7717046944        9.5284887642        8.0429898220
  C        18.1655565054        9.4999859563        8.3443521444
  C        19.1089432384        9.7207851912        7.3149390574
  C        18.6303045357        9.9089029069        6.0550350879
  C        15.8896912849        9.2759668448        9.1430451327
  C        14.4974324817        9.4985917920        8.9628038810
  C        14.0192087745       10.1492387409        7.7025924837
  C        14.8194225873        9.5332330156        6.4863394396
  C        13.6539344762        9.0198795197        9.9942397772
  C        12.0975743668        9.0873461132        9.9151852347
  C        11.6531995305       10.1165117486        8.9273990189
  C        12.4581993936        9.8358412531        7.5710813345
  C        11.4333064236        7.7244573925        9.6295431382
  C        10.5458340080        7.6196076821        8.4098928636
  C         9.6488717507        8.6893001522        8.1035805543
  C        10.1682873583       10.0639900758        8.6499470957
  N         9.3542189706       10.4540916310        9.8653942558
  C         9.3806074280       11.9457343258        9.9893830200
  O        11.7146360851        9.5601785174       11.2323204715
  O        11.5174641615        6.7958704092       10.4383638684
  C        10.1981100876        6.2242359383        8.2334100763
  O         9.3505355104        5.5033514230        8.9962497745
  O         8.5456901379        8.6636226047        7.5543274895
  O        14.0351590011        8.5525005031       11.1349015018
  O        14.4761550741        8.1759526459        6.5455128710
  O        16.2458845311        8.7673688678       10.2678429562
  O        18.6940546041        9.2417601059        9.5243702583
  N        10.6972088536        5.5558817882        7.2413631798
  C         8.0041768418        9.7434637253       10.0264688192
  H        16.8965941594       10.0710274352        4.7160330697
  H        19.2514076450        9.9116658325        5.1749996172
  H         9.9814230580       10.8692813570        7.8748761536
  H        15.1851212539        7.5919088538        6.3778685325
  H        14.3067646266       11.1808163600        7.7574268677
  H        12.0555602926       10.4212053534        6.7747133206
  H        12.3188619638        8.7755574556        7.3743598639
  H        18.0335937594        9.0175014099       10.1207440668
  H        15.1702060026        8.6251293559       10.9886450883
  H         8.1271385437        8.7438302664       10.4995826738
  H         7.4826274460       10.2486341251       10.8242853101
  H         7.5331321028        9.5423251079        9.0415815220
  H        10.3168778804       12.3740890325        9.5750275729
  H         8.5255176228       12.3699642703        9.4176675281
  H         9.2279689428       12.2050505866       11.0734486113
  H        10.2840190721        4.6630711916        7.0652411599
  H        11.1013132788        6.0748560031        6.4934902331
  H        11.9920908258        8.8791420332       11.8498404999
  H        11.8175757629       11.1423866613        9.2989882107
  C        14.3545436396       10.0705883778        5.1430597797
  H        20.0999339807        9.5073264494        7.6794841424
  H         9.0154229910        6.0340936938        9.7615278895
  H        14.8638025601        9.4733091647        4.2917462122
  H        13.1847219328       10.0330565441        5.0907005039
  H        14.6054162802       11.1708261067        4.9212956587
  H         9.9667490268       10.2190730270       10.6511043591
      57
 i =     1077, time =      538.500, E =      -287.9190351559
  C        17.2589645398        9.9574699395        5.7236127163
  C        16.2886787521        9.7253329722        6.7210915714
  C        16.7717580789        9.5276705391        8.0440163996
  C        18.1651467238        9.5004026441        8.3454874493
  C        19.1093043337        9.7223450802        7.3145905080
  C        18.6304436921        9.9075876839        6.0538844166
  C        15.8894742236        9.2758498793        9.1417408962
  C        14.4955586764        9.4980108399        8.9584078798
  C        14.0189220378       10.1500400738        7.7019979530
  C        14.8173727721        9.5316434488        6.4867131997
  C        13.6536926676        9.0182171666        9.9953206989
  C        12.0951014011        9.0873673773        9.9141417360
  C        11.6561032430       10.1196843778        8.9308607173
  C        12.4572343087        9.8362628864        7.5731873811
  C        11.4330147882        7.7217727176        9.6293368742
  C        10.5483706424        7.6241299722        8.4131443756
  C         9.6491531691        8.6862815030        8.1024101274
  C        10.1672507157       10.0653614969        8.6494012992
  N         9.3560099510       10.4532369420        9.8665613747
  C         9.3752094124       11.9461171584        9.9865908211
  O        11.7131007890        9.5587133857       11.2315807144
  O        11.5197873075        6.7977951042       10.4368123215
  C        10.1985929654        6.2286923549        8.2344966661
  O         9.3489156022        5.5070380112        8.9941160861
  O         8.5469067740        8.6638094263        7.5540000529
  O        14.0347391337        8.5545237980       11.1325750129
  O        14.4773293360        8.1729688953        6.5442877596
  O        16.2473751283        8.7627473063       10.2655686297
  O        18.6970309339        9.2414937039        9.5226260414
  N        10.7035364879        5.5539303042        7.2424983908
  C         8.0055790339        9.7390060784       10.0261901084
  H        16.8953193777       10.0786282032        4.7118098695
  H        19.2436925090        9.9100425465        5.1861269350
  H         9.9882626360       10.8603522070        7.8816642982
  H        15.1886205851        7.5910508057        6.3722696326
  H        14.3029268405       11.1713605517        7.7582315059
  H        12.0583650086       10.4142188743        6.7722845054
  H        12.3081899257        8.7687611751        7.3611289100
  H        18.0354763774        9.0175116879       10.1139936796
  H        15.1749116521        8.6273952620       10.9836115160
  H         8.1304167755        8.7464960030       10.5031339880
  H         7.4848154031       10.2518705841       10.8295818706
  H         7.5389490072        9.5369341091        9.0497077931
  H        10.3110094854       12.3825130467        9.5603031310
  H         8.5252628888       12.3796134883        9.4210148819
  H         9.2251389957       12.2012757873       11.0708792061
  H        10.2685719979        4.6505285033        7.0682782086
  H        11.1001667773        6.0838326895        6.4971792079
  H        11.9787458983        8.8857743673       11.8593539972
  H        11.8262143329       11.1400676076        9.2972979254
  C        14.3517613357       10.0717450085        5.1425423920
  H        20.1007920241        9.5143564070        7.6692309675
  H         9.0194365543        6.0510985696        9.7609498044
  H        14.8616318558        9.4786194162        4.2940893808
  H        13.1892926036       10.0228209429        5.0948734722
  H        14.5959609183       11.1593807214        4.9178533174
  H         9.9726207623       10.2122321717       10.6618375767
      57
 i =     1078, time =      539.000, E =      -287.9216469130
  C        17.2584641246        9.9617979101        5.7273387655
  C        16.2858334678        9.7223599855        6.7228683492
  C        16.7720180561        9.5268194378        8.0452246982
  C        18.1647352167        9.5009278439        8.3462232936
  C        19.1094619126        9.7237765659        7.3144888118
  C        18.6304402746        9.9062803496        6.0524881134
  C        15.8888742757        9.2757036532        9.1403910880
  C        14.4935542797        9.4973108444        8.9542641364
  C        14.0183745300       10.1504202677        7.7013556013
  C        14.8152273267        9.5302872195        6.4871094781
  C        13.6532411023        9.0167110826        9.9959982413
  C        12.0928686961        9.0874558869        9.9132562690
  C        11.6590985239       10.1229116512        8.9340130668
  C        12.4564890747        9.8368098516        7.5755953932
  C        11.4325560766        7.7191727579        9.6289782221
  C        10.5509831264        7.6286014150        8.4165776404
  C         9.6496513795        8.6834083868        8.1014411500
  C        10.1661589718       10.0666780955        8.6485334225
  N         9.3578748784       10.4523744179        9.8677789188
  C         9.3695362062       11.9467246021        9.9838668696
  O        11.7114141028        9.5573477263       11.2307572004
  O        11.5221709699        6.7996857465       10.4352953595
  C        10.1989376834        6.2331473565        8.2358646340
  O         9.3472594627        5.5109226569        8.9919298197
  O         8.5480310195        8.6639036063        7.5535593061
  O        14.0344950086        8.5564783559       11.1303362078
  O        14.4782378212        8.1698631954        6.5431547634
  O        16.2490658367        8.7581015064       10.2634117911
  O        18.7004505157        9.2413534875        9.5206983484
  N        10.7097340107        5.5518002331        7.2436456722
  C         8.0070858874        9.7344870133       10.0260895709
  H        16.8949547478       10.0864158615        4.7070086718
  H        19.2385365226        9.9090705628        5.1960888087
  H         9.9942002319       10.8496253609        7.8891979220
  H        15.1960810838        7.5880151566        6.3655616525
  H        14.2984275215       11.1655335077        7.7587655216
  H        12.0596704117       10.4086074630        6.7680739898
  H        12.2983229589        8.7627701737        7.3473887010
  H        18.0304250319        9.0149906892       10.1137375458
  H        15.1793055149        8.6290496195       10.9783511741
  H         8.1353561400        8.7495820364       10.5057346048
  H         7.4855536725       10.2566980602       10.8339806083
  H         7.5444642576        9.5333564462        9.0586210153
  H        10.3038799731       12.3898278660        9.5469451462
  H         8.5256743321       12.3886795578        9.4247002859
  H         9.2230854721       12.1974512890       11.0662134753
  H        10.2538309588        4.6371505664        7.0705399957
  H        11.1006360346        6.0935207925        6.4990960721
  H        11.9662441953        8.8907615478       11.8704768914
  H        11.8365192316       11.1374170294        9.2958680888
  C        14.3487864907       10.0730579049        5.1416910521
  H        20.1035889202        9.5221371441        7.6576019222
  H         9.0246941423        6.0671786871        9.7588246998
  H        14.8567596624        9.4855140231        4.2991249324
  H        13.1986404044       10.0118514378        5.0983077897
  H        14.5862965020       11.1454994491        4.9157858821
  H         9.9786547849       10.2033610802       10.6732504593
      57
 i =     1079, time =      539.500, E =      -287.9246784851
  C        17.2576738395        9.9660480119        5.7312548680
  C        16.2833086862        9.7194588649        6.7246581240
  C        16.7724765060        9.5259338272        8.0466089702
  C        18.1643459160        9.5015648091        8.3465448742
  C        19.1093934765        9.7250857654        7.3146127636
  C        18.6302360908        9.9049856399        6.0509436685
  C        15.8878799696        9.2755206814        9.1389981551
  C        14.4914397945        9.4964760875        8.9504094694
  C        14.0175415431       10.1503169893        7.7006538854
  C        14.8129902600        9.5291653307        6.4875194166
  C        13.6525686712        9.0153767004        9.9962344782
  C        12.0908944865        9.0875935597        9.9125456810
  C        11.6621589745       10.1261502989        8.9368233696
  C        12.4559514886        9.8374235904        7.5782693813
  C        11.4319422066        7.7167232964        9.6284499353
  C        10.5536588129        7.6329801994        8.4201606193
  C         9.6503711355        8.6807186271        8.1006925639
  C        10.1650535547       10.0678827788        8.6474155600
  N         9.3598337928       10.4514886788        9.8690836113
  C         9.3636423300       11.9475517773        9.9812028798
  O        11.7095717448        9.5560917208       11.2298562897
  O        11.5246198213        6.8015124789       10.4338340710
  C        10.1991838953        6.2375534389        8.2374724434
  O         9.3455506718        5.5150440899        8.9897051534
  O         8.5490600439        8.6638977802        7.5529995047
  O        14.0344395921        8.5583611212       11.1281989534
  O        14.4789182472        8.1666065794        6.5421048009
  O        16.2509467307        8.7534320930       10.2613700643
  O        18.7042571002        9.2413172117        9.5186420943
  N        10.7157480029        5.5494341143        7.2448154874
  C         8.0087053268        9.7299737598       10.0262532798
  H        16.8956753630       10.0943091368        4.7022832679
  H        19.2365980555        9.9087649049        5.2039009050
  H         9.9989854691       10.8378572883        7.8967848946
  H        15.2068642870        7.5833430791        6.3578764229
  H        14.2934451835       11.1639745708        7.7590302741
  H        12.0594703670       10.4044772489        6.7622048559
  H        12.2894554691        8.7582977857        7.3335014776
  H        18.0193108597        9.0102058942       10.1192437475
  H        15.1834571022        8.6300646013       10.9728571764
  H         8.1419680803        8.7527558170       10.5075539202
  H         7.4850990300       10.2627387191       10.8370054584
  H         7.5493342000        9.5314748274        9.0676704664
  H        10.2952617305       12.3958538023        9.5351873124
  H         8.5263792880       12.3970842584        9.4285342678
  H         9.2218283500       12.1937041992       11.0596431416
  H        10.2406195330        4.6245488032        7.0722154411
  H        11.1025555548        6.1035859088        6.4993950825
  H        11.9545974179        8.8940859413       11.8830234497
  H        11.8484601475       11.1348321125        9.2948654926
  C        14.3456338676       10.0744556206        5.1405542185
  H        20.1084513149        9.5305969362        7.6447698226
  H         9.0312096974        6.0819838752        9.7549038840
  H        14.8493866688        9.4937032684        4.3065347690
  H        13.2121237537       10.0001939861        5.1009333216
  H        14.5766131751       11.1301685041        4.9149874254
  H         9.9843795010       10.1928472817       10.6845429355
      57
 i =     1080, time =      540.000, E =      -287.9268915126
  C        17.2565737037        9.9702008868        5.7352837581
  C        16.2811303800        9.7166563219        6.7264463284
  C        16.7731180307        9.5250166615        8.0481553418
  C        18.1640058451        9.5023099695        8.3464505259
  C        19.1090911948        9.7262728449        7.3149343549
  C        18.6297894547        9.9037140225        6.0493409067
  C        15.8864916503        9.2752943030        9.1375697974
  C        14.4892448009        9.4954971773        8.9468935604
  C        14.0164122630       10.1497047022        7.6998868351
  C        14.8106775433        9.5282824314        6.4879321269
  C        13.6516688087        9.0142321443        9.9959991805
  C        12.0892028379        9.0877622140        9.9120266558
  C        11.6652459105       10.1293442191        8.9392496827
  C        12.4556036183        9.8380630166        7.5811436417
  C        11.4311901484        7.7144987935        9.6277408944
  C        10.5563717554        7.6372059782        8.4238455269
  C         9.6513083087        8.6782599995        8.1001822210
  C        10.1639816659       10.0689057965        8.6461362520
  N         9.3618927477       10.4505692187        9.8705014032
  C         9.3576077090       11.9485784309        9.9785988606
  O        11.7075830083        9.5549456670       11.2289032384
  O        11.5271272040        6.8032384429       10.4324540522
  C        10.1993704169        6.2418417964        8.2392673427
  O         9.3437863343        5.5194125006        8.9874560642
  O         8.5499905655        8.6637849563        7.5523197204
  O        14.0345845227        8.5601618003       11.1261832467
  O        14.4794295210        8.1631680942        6.5411263282
  O        16.2529997965        8.7487618484       10.2594506698
  O        18.7083233008        9.2413445072        9.5165670646
  N        10.7215148361        5.5468162278        7.2460021934
  C         8.0104394157        9.7255577985       10.0267629631
  H        16.8976113113       10.1021928808        4.6982635990
  H        19.2383514322        9.9091390847        5.2087843346
  H        10.0023405107       10.8259741211        7.9035909791
  H        15.2199033391        7.5778864443        6.3494838289
  H        14.2880886231       11.1669142923        7.7590135883
  H        12.0578673973       10.4018139270        6.7550221328
  H        12.2817964005        8.7559410139        7.3198789876
  H        18.0039038023        9.0037533674       10.1289383840
  H        15.1874045538        8.6304092765       10.9671688842
  H         8.1502063570        8.7556547667       10.5087759636
  H         7.4837196615       10.2695696486       10.8382095985
  H         7.5531907066        9.5311512922        9.0761331503
  H        10.2850927774       12.4004453347        9.5252463030
  H         8.5269552119       12.4047457042        9.4322799630
  H         9.2213639410       12.1902033436       11.0515332834
  H        10.2297045460        4.6140998161        7.0734459734
  H        11.1056556180        6.1135240020        6.4984260464
  H        11.9437867666        8.8959483798       11.8965193345
  H        11.8619287367       11.1326969978        9.2944409194
  C        14.3423441258       10.0758537984        5.1392055104
  H        20.1153294973        9.5396471166        7.6309427843
  H         9.0388776194        6.0952199498        9.7491450535
  H        14.8398818240        9.5027390810        4.3157902218
  H        13.2287352258        9.9879342016        5.1026780173
  H        14.5671812886       11.1146613728        4.9152969186
  H         9.9893602691       10.1811401029       10.6949259142
      57
 i =     1081, time =      540.500, E =      -287.9275349999
  C        17.2551472209        9.9742612630        5.7393741062
  C        16.2793047355        9.7139618709        6.7282306356
  C        16.7739253282        9.5240663071        8.0498563894
  C        18.1637409871        9.5031597034        8.3459542881
  C        19.1085624632        9.7273450210        7.3154216858
  C        18.6290803683        9.9024686278        6.0477337296
  C        15.8847107055        9.2750166701        9.1361049572
  C        14.4869856961        9.4943626414        8.9437389704
  C        14.0149817834       10.1485968037        7.6990472827
  C        14.8082937347        9.5276353443        6.4883392229
  C        13.6505328620        9.0132842397        9.9952730270
  C        12.0878035035        9.0879458243        9.9117086373
  C        11.6683405916       10.1324614248        8.9412706723
  C        12.4554186305        9.8387109968        7.5841544770
  C        11.4303153680        7.7125555281        9.6268414844
  C        10.5591100520        7.6412448675        8.4276060245
  C         9.6524573115        8.6760623723        8.0999191164
  C        10.1629834405       10.0696823773        8.6447826865
  N         9.3640620937       10.4496023381        9.8720577892
  C         9.3514740131       11.9497790291        9.9760361223
  O        11.7054497892        9.5538907186       11.2279297663
  O        11.5297001368        6.8048389612       10.4311709802
  C        10.1995371322        6.2459693977        8.2412031329
  O         9.3419603463        5.5240493475        8.9851735770
  O         8.5508294907        8.6635583309        7.5515181414
  O        14.0349396664        8.5618821585       11.1242927970
  O        14.4798456498        8.1594923576        6.5401975753
  O        16.2552184313        8.7440879534       10.2576492587
  O        18.7125213431        9.2413880420        9.5145865618
  N        10.7270207792        5.5439475674        7.2472007067
  C         8.0122999653        9.7213027342       10.0276904325
  H        16.9008416758       10.1100054774        4.6954628037
  H        19.2439771947        9.9102019609        5.2103749595
  H        10.0040226853       10.8148799702        7.9087822085
  H        15.2340227425        7.5725813028        6.3406659842
  H        14.2823355366       11.1741179687        7.7586887583
  H        12.0550512550       10.4004681939        6.7469976503
  H        12.2754718815        8.7561086240        7.3068269191
  H        17.9862350918        8.9963289900       10.1409487544
  H        15.1911922722        8.6300600916       10.9613152281
  H         8.1600352162        8.7579464026       10.5096000079
  H         7.4816676649       10.2768135358       10.8372430293
  H         7.5557265041        9.5322246046        9.0833771347
  H        10.2733908400       12.4035565843        9.5171967504
  H         8.5269619642       12.4116547087        9.4357092678
  H         9.2216558166       12.1871154962       11.0423383333
  H        10.2216176554        4.6067619039        7.0743352790
  H        11.1096249471        6.1228128533        6.4966661004
  H        11.9336723285        8.8967409808       11.9103820621
  H        11.8768580596       11.1313151221        9.2947055693
  C        14.3389526702       10.0771755365        5.1377298509
  H        20.1240374086        9.5492707307        7.6162273565
  H         9.0475440049        6.1068121697        9.7416757404
  H        14.8287038074        9.5121057502        4.3262338968
  H        13.2472476379        9.9750674667        5.1034962717
  H        14.5582362574       11.1003155670        4.9165040395
  H         9.9932874096       10.1686227679       10.7037855337
      57
 i =     1082, time =      541.000, E =      -287.9266820076
  C        17.2533990280        9.9781989415        5.7434461961
  C        16.2778478504        9.7114069655        6.7299955458
  C        16.7748704509        9.5230897367        8.0516885882
  C        18.1635800004        9.5040998910        8.3450867881
  C        19.1078345189        9.7283000991        7.3160351686
  C        18.6281218346        9.9012634925        6.0461564552
  C        15.8825609574        9.2746815586        9.1346159442
  C        14.4846962277        9.4930736321        8.9409892212
  C        14.0132670659       10.1470524576        7.6981381211
  C        14.8058648553        9.5272244834        6.4887292074
  C        13.6491640810        9.0125438030        9.9940532574
  C        12.0867149481        9.0881283915        9.9115999711
  C        11.6714013880       10.1354522420        8.9428542087
  C        12.4553678453        9.8393627068        7.5872048484
  C        11.4293429477        7.7109602114        9.6257553182
  C        10.5618375599        7.6450310977        8.4313835648
  C         9.6537980902        8.6741709402        8.0999110006
  C        10.1621044689       10.0701477992        8.6434504135
  N         9.3663262931       10.4485852258        9.8737557259
  C         9.3453275083       11.9511093299        9.9735148600
  O        11.7031932181        9.5529101924       11.2269822356
  O        11.5323231411        6.8062789127       10.4300094106
  C        10.1997235913        6.2498589838        8.2432169540
  O         9.3400877530        5.5289234090        8.9828587199
  O         8.5515801846        8.6632134186        7.5506017967
  O        14.0355096937        8.5635108272       11.1225429223
  O        14.4802365173        8.1555597068        6.5393033629
  O        16.2575779966        8.7394475793       10.2559755069
  O        18.7166941612        9.2414031960        9.5128201028
  N        10.7322190381        5.5408793676        7.2483939404
  C         8.0142817650        9.7173007478       10.0290810785
  H        16.9053536199       10.1176321457        4.6942979215
  H        19.2532723141        9.9119475919        5.2087305642
  H        10.0038048418       10.8055176258        7.9115327741
  H        15.2479463728        7.5683615984        6.3317896537
  H        14.2761268141       11.1848715038        7.7580183330
  H        12.0512982670       10.4002286740        6.7387777311
  H        12.2706231729        8.7590331248        7.2947240662
  H        17.9683601210        8.9886628714       10.1533838656
  H        15.1948206293        8.6290005551       10.9553903715
  H         8.1713037838        8.7593181524       10.5102062586
  H         7.4791843813       10.2840638253       10.8338737314
  H         7.5566856525        9.5345246643        9.0888251667
  H        10.2604013794       12.4051842136        9.5111010797
  H         8.5259696128       12.4177562287        9.4385727783
  H         9.2226427506       12.1846446970       11.0326920142
  H        10.2167864254        4.6032135088        7.0749358073
  H        11.1141050421        6.1308293803        6.4946616422
  H        11.9241800051        8.8969356359       11.9238155758
  H        11.8930210283       11.1308996362        9.2957222146
  C        14.3355370561       10.0783412535        5.1362386425
  H        20.1341579692        9.5593878049        7.6008338290
  H         9.0569051750        6.1167255855        9.7328696452
  H        14.8165301688        9.5211106150        4.3369656694
  H        13.2660117575        9.9616669531        5.1033503255
  H        14.5500831089       11.0886240469        4.9183656467
  H         9.9959179799       10.1557688316       10.7105675354
      57
 i =     1083, time =      541.500, E =      -287.9250458911
  C        17.2513284489        9.9820236991        5.7474700431
  C        16.2767527146        9.7089950659        6.7317456232
  C        16.7759307742        9.5220847651        8.0536443960
  C        18.1635490111        9.5051223221        8.3438836799
  C        19.1069422054        9.7291465391        7.3167370819
  C        18.6269456103        9.9001008107        6.0445945987
  C        15.8800543180        9.2742791322        9.1331015812
  C        14.4823854200        9.4916229214        8.9386501142
  C        14.0112772963       10.1451463976        7.6971563626
  C        14.8033935197        9.5270416962        6.4890954418
  C        13.6475569068        9.0120079608        9.9923404265
  C        12.0859384665        9.0882981468        9.9117027871
  C        11.6744218545       10.1383093106        8.9439949707
  C        12.4554204500        9.8400348805        7.5902266927
  C        11.4282911963        7.7097529960        9.6244831880
  C        10.5645449603        7.6485425634        8.4351589274
  C         9.6553176512        8.6726056516        8.1001586778
  C        10.1613752959       10.0702610717        8.6422073134
  N         9.3686844803       10.4475083794        9.8756041530
  C         9.3391818235       11.9525315687        9.9710082564
  O        11.7008120953        9.5519750616       11.2260980736
  O        11.5350058179        6.8075426214       10.4289774764
  C        10.1999692017        6.2534770241        8.2452645550
  O         9.3381709793        5.5340367299        8.9804830324
  O         8.5522582659        8.6627436200        7.5495716021
  O        14.0363009483        8.5650550008       11.1209253233
  O        14.4806670284        8.1513243983        6.5384202784
  O        16.2600770005        8.7348308338       10.2544194171
  O        18.7207480591        9.2413542381        9.5113441487
  N        10.7371283820        5.5376534482        7.2495789596
  C         8.0163948929        9.7135888904       10.0309659127
  H        16.9111010821       10.1250532500        4.6950197129
  H        19.2657676510        9.9143728798        5.2043347897
  H        10.0015276833       10.7985425419        7.9112367676
  H        15.2606950410        7.5659542039        6.3231048873
  H        14.2692908094       11.1982256705        7.7569535864
  H        12.0468868719       10.4008409071        6.7309698839
  H        12.2672875475        8.7647715372        7.2837704637
  H        17.9517963178        8.9812961392       10.1647826358
  H        15.1983120801        8.6272146592       10.9494435639
  H         8.1839299699        8.7595490639       10.5107516540
  H         7.4764505398       10.2910373378       10.8279818656
  H         7.5559467656        9.5379093767        9.0921628614
  H        10.2463752849       12.4054231601        9.5068607385
  H         8.5235894815       12.4230613448        9.4406833530
  H         9.2242506959       12.1829665144       11.0231984926
  H        10.2153894195        4.6037385311        7.0752679627
  H        11.1188026159        6.1370746007        6.4929251503
  H        11.9151429810        8.8970179072       11.9361502648
  H        11.9103070508       11.1315233718        9.2975032715
  C        14.3321522619       10.0793045029        5.1348354926
  H        20.1452346272        9.5700273532        7.5848131699
  H         9.0666834294        6.1251741485        9.7231892288
  H        14.8040204729        9.5290913339        4.3470779384
  H        13.2833817659        9.9476399666        5.1022247433
  H        14.5428956815       11.0808055684        4.9206630296
  H         9.9971492243       10.1428975075       10.7149538306
      57
 i =     1084, time =      542.000, E =      -287.9235729502
  C        17.2489318578        9.9857617391        5.7514441090
  C        16.2760051672        9.7067182179        6.7334957892
  C        16.7770877424        9.5210446471        8.0557251894
  C        18.1636747051        9.5062222528        8.3423800688
  C        19.1059244118        9.7298964482        7.3174903603
  C        18.6255967801        9.8989785199        6.0430015349
  C        15.8771938522        9.2737955107        9.1315563498
  C        14.4800484723        9.4899983010        8.9367130304
  C        14.0090135109       10.1429570295        7.6960957735
  C        14.8008703258        9.5270773293        6.4894339493
  C        13.6456990466        9.0116687211        9.9901337433
  C        12.0854710162        9.0884468040        9.9120183221
  C        11.6774142477       10.1410495941        8.9446966007
  C        12.4555486258        9.8407596772        7.5931700753
  C        11.4271750071        7.7089626796        9.6230255833
  C        10.5672345872        7.6517743381        8.4389322474
  C         9.6570083119        8.6713776317        8.1006621136
  C        10.1608171393       10.0700040159        8.6410925672
  N         9.3711412935       10.4463599503        9.8776129181
  C         9.3330075039       11.9540121084        9.9684786537
  O        11.6982907938        9.5510543651       11.2253070896
  O        11.5377701065        6.8086243777       10.4280751600
  C        10.2003132685        6.2568086158        8.2473121436
  O         9.3362076752        5.5394058531        8.9780018778
  O         8.5528853505        8.6621393465        7.5484243495
  O        14.0373229400        8.5665298374       11.1194204028
  O        14.4811909705        8.1467321052        6.5375231901
  O        16.2627270444        8.7302059190       10.2529621259
  O        18.7246300233        9.2412143128        9.5102052064
  N        10.7417966439        5.5343104428        7.2507642415
  C         8.0186558090        9.7101731431       10.0333616929
  H        16.9180091455       10.1323019521        4.6977493347
  H        19.2808159910        9.9174807786        5.1979428896
  H         9.9970785445       10.7943131089        7.9075388107
  H        15.2715629523        7.5658848173        6.3147717772
  H        14.2616018361       11.2131390480        7.7554376761
  H        12.0420745932       10.4020646547        6.7241352627
  H        12.2654553761        8.7732548741        7.2740672003
  H        17.9375887187        8.9746039600       10.1740915115
  H        15.2016965685        8.6246781293       10.9435026184
  H         8.1978690480        8.7585015619       10.5113498346
  H         7.4735859519       10.2975427249       10.8195295308
  H         7.5535068185        9.5422843181        9.0933139778
  H        10.2316043071       12.4044250109        9.5042900803
  H         8.5194809473       12.4275822116        9.4419044338
  H         9.2264074465       12.1822469086       11.0144341367
  H        10.2174552678        4.6083463267        7.0753114092
  H        11.1234991220        6.1411396836        6.4918927796
  H        11.9063841369        8.8974149296       11.9468261247
  H        11.9286595160       11.1331347437        9.3000198444
  C        14.3288437967       10.0800517743        5.1336163188
  H        20.1567818984        9.5812759469        7.5681380654
  H         9.0766053373        6.1325195477        9.7131795690
  H        14.7918223201        9.5354032541        4.3556592833
  H        13.2977377199        9.9327928498        5.1001054316
  H        14.5367417478       11.0777641833        4.9232391651
  H         9.9969644094       10.1302344069       10.7167743135
      57
 i =     1085, time =      542.500, E =      -287.9231386795
  C        17.2462413924        9.9893915080        5.7553277937
  C        16.2755989183        9.7045966038        6.7352415998
  C        16.7783082526        9.5199755081        8.0579065321
  C        18.1639823773        9.5073806235        8.3406324488
  C        19.1048372528        9.7305528703        7.3182455438
  C        18.6241479245        9.8979098077        6.0413362474
  C        15.8740199555        9.2732202730        9.1299970492
  C        14.4777064748        9.4882091803        8.9351901075
  C        14.0065029779       10.1405919930        7.6949640239
  C        14.7983163166        9.5273205362        6.4897376501
  C        13.6436020233        9.0115198247        9.9874658272
  C        12.0853147678        9.0885667571        9.9125428959
  C        11.6803586535       10.1436662469        8.9449571657
  C        12.4557271975        9.8415706729        7.5959561959
  C        11.4260243795        7.7086227359        9.6214061480
  C        10.5698745280        7.6546818204        8.4426591367
  C         9.6588405878        8.6705117908        8.1014135479
  C        10.1604509496       10.0693888925        8.6401303491
  N         9.3736662179       10.4451448213        9.8797599196
  C         9.3268348636       11.9554987974        9.9659234952
  O        11.6956405938        9.5501333554       11.2246423183
  O        11.5406036888        6.8095075559       10.4273107069
  C        10.2007896837        6.2597998767        8.2493013604
  O         9.3342221083        5.5449750384        8.9753986472
  O         8.5534780455        8.6613974474        7.5471713892
  O        14.0385722703        8.5679330923       11.1180234771
  O        14.4818412732        8.1417966568        6.5366009361
  O        16.2655077635        8.7255978939       10.2516007818
  O        18.7282583336        9.2409662314        9.5094447316
  N        10.7462186362        5.5309443234        7.2519520280
  C         8.0210495314        9.7070866352       10.0362326539
  H        16.9258654198       10.1393412357        4.7024418156
  H        19.2974380843        9.9212297397        5.1905482283
  H         9.9904709484       10.7929151023        7.9004471476
  H        15.2799432148        7.5684814491        6.3069937539
  H        14.2529376041       11.2283526235        7.7534358373
  H        12.0371601219       10.4036799487        6.7188726875
  H        12.2651086918        8.7841617632        7.2657844767
  H        17.9266234352        8.9689286506       10.1804554932
  H        15.2049530491        8.6213978435       10.9376724866
  H         8.2128793438        8.7561471021       10.5120532812
  H         7.4706949899       10.3033720773       10.8086909584
  H         7.5495230113        9.5475321595        9.0924233365
  H        10.2166571138       12.4024051966        9.5031709677
  H         8.5134335001       12.4312372829        9.4421380805
  H         9.2290141533       12.1826496659       11.0070484482
  H        10.2228424551        4.6167179803        7.0750016060
  H        11.1279859212        6.1426503158        6.4919152833
  H        11.8978764145        8.8984526455       11.9552491394
  H        11.9477646637       11.1355435875        9.3031656837
  C        14.3256954203       10.0805935627        5.1326811156
  H        20.1681327038        9.5930805692        7.5509946805
  H         9.0862515738        6.1391166687        9.7036029183
  H        14.7807210361        9.5393697880        4.3617291397
  H        13.3074202306        9.9171021340        5.0970098523
  H        14.5316630789       11.0800196158        4.9259840726
  H         9.9954196387       10.1181279282       10.7159556723
      57
 i =     1086, time =      543.000, E =      -287.9242227641
  C        17.2432791061        9.9929190194        5.7591216519
  C        16.2755184484        9.7026319862        6.7369942756
  C        16.7795680163        9.5188757392        8.0601790430
  C        18.1644964954        9.5085860873        8.3386883926
  C        19.1037304104        9.7311258707        7.3189552947
  C        18.6226646825        9.8969003355        6.0395429004
  C        15.8705551536        9.2725370490        9.1284327825
  C        14.4753597748        9.4862553785        8.9340722906
  C        14.0037539950       10.1381375646        7.6937616128
  C        14.7957325327        9.5277586107        6.4900035004
  C        13.6412660124        9.0115486543        9.9843617815
  C        12.0854654200        9.0886548863        9.9132730702
  C        11.6832627553       10.1461822925        8.9447856379
  C        12.4559370080        9.8425155915        7.5985402640
  C        11.4248630816        7.7087520020        9.6196447876
  C        10.5724531171        7.6572491571        8.4463233731
  C         9.6607951104        8.6700201970        8.1024066382
  C        10.1602846128       10.0684560885        8.6393050618
  N         9.3762423553       10.4438625868        9.8820303400
  C         9.3206298821       11.9569530856        9.9633286727
  O        11.6928497845        9.5491967048       11.2241209764
  O        11.5435147662        6.8101885011       10.4266816826
  C        10.2014334466        6.2624253489        8.2511925309
  O         9.3322219072        5.5507281148        8.9726388972
  O         8.5540606818        8.6605100064        7.5458164382
  O        14.0400514024        8.5692749654       11.1167142387
  O        14.4826389612        8.1365104353        6.5356389802
  O        16.2684179281        8.7209965617       10.2503183172
  O        18.7316010477        9.2405986211        9.5090784330
  N        10.7504319173        5.5276348125        7.2531628000
  C         8.0235748615        9.7043189155       10.0395374654
  H        16.9344553585       10.1462112840        4.7089262486
  H        19.3147060861        9.9255918737        5.1831321324
  H         9.9817778658       10.7940522205        7.8902969676
  H        15.2855734481        7.5738550989        6.2998398844
  H        14.2431543980       11.2427843366        7.7509136432
  H        12.0323738413       10.4055255903        6.7156411351
  H        12.2661726217        8.7970698328        7.2589519984
  H        17.9194054702        8.9644625316       10.1833645126
  H        15.2080813113        8.6173675372       10.9320115161
  H         8.2287891433        8.7525596673       10.5128629087
  H         7.4678067976       10.3084399223       10.7956972270
  H         7.5442668670        9.5535860322        9.0898725271
  H        10.2020655731       12.3996230288        9.5031979416
  H         8.5053143617       12.4339384187        9.4413650058
  H         9.2319898336       12.1843020840       11.0015186224
  H        10.2312503505        4.6282675506        7.0742307760
  H        11.1321671222        6.1413798642        6.4932159757
  H        11.8895706373        8.9003346254       11.9610568873
  H        11.9674110496       11.1384701593        9.3068106299
  C        14.3227491957       10.0809773090        5.1320961469
  H        20.1787143600        9.6054619554        7.5334590989
  H         9.0952834039        6.1454208279        9.6951748779
  H        14.7713092982        9.5405124346        4.3645461884
  H        13.3112973917        9.9004666746        5.0929524147
  H        14.5275308735       11.0875214925        4.9288978635
  H         9.9926481527       10.1067882502       10.7125779488
      57
 i =     1087, time =      543.500, E =      -287.9266556057
  C        17.2401064579        9.9963117933        5.7627964415
  C        16.2757455090        9.7008458539        6.7387484268
  C        16.7808302949        9.5177557381        8.0625081009
  C        18.1652332681        9.5098142389        8.3366168235
  C        19.1026628026        9.7316209573        7.3195617245
  C        18.6212242470        9.8959673104        6.0375912254
  C        15.8668626319        9.2717342547        9.1268944475
  C        14.4730304562        9.4841604139        8.9333558097
  C        14.0008017399       10.1356955912        7.6925026875
  C        14.7931465629        9.5283718402        6.4902272177
  C        13.6387190479        9.0117387877        9.9808885283
  C        12.0859139072        9.0887103143        9.9141950073
  C        11.6861076739       10.1485998405        8.9441980487
  C        12.4561623106        9.8436389249        7.6008638346
  C        11.4237290873        7.7093582683        9.6177873510
  C        10.5749309110        7.6594366005        8.4498717287
  C         9.6628310219        8.6699156748        8.1036213385
  C        10.1603189205       10.0672811209        8.6385832851
  N         9.3788206562       10.4425301669        9.8843773544
  C         9.3144089905       11.9583256915        9.9607189731
  O        11.6899327059        9.5482465629       11.2237543957
  O        11.5464797524        6.8106612392       10.4261875381
  C        10.2022695171        6.2646369288        8.2529286288
  O         9.3302325716        5.5565928346        8.9697224111
  O         8.5546533594        8.6594787073        7.5443784413
  O        14.0417446304        8.5705521735       11.1154826817
  O        14.4835802147        8.1309354769        6.5346370523
  O        16.2714230448        8.7164414207       10.2491079552
  O        18.7346036099        9.2401100594        9.5091124434
  N        10.7544365754        5.5245078690        7.2544150145
  C         8.0262027042        9.7018727084       10.0431804585
  H        16.9434257930       10.1529014238        4.7168207140
  H        19.3315374892        9.9304844802        5.1766785421
  H         9.9712548795       10.7971262698        7.8778349446
  H        15.2884027309        7.5818470434        6.2933779727
  H        14.2322638494       11.2553360043        7.7478791101
  H        12.0279550459       10.4074794021        6.7148224913
  H        12.2685178273        8.8112640585        7.2536022755
  H        17.9163132463        8.9613653135       10.1825032207
  H        15.2110503927        8.6126321464       10.9266302185
  H         8.2452186852        8.7479570921       10.5137197822
  H         7.4649262549       10.3126829041       10.7810301216
  H         7.5381720407        9.5603189216        9.0862423208
  H        10.1885564961       12.3964044574        9.5040135217
  H         8.4951964856       12.4355274237        9.4396466583
  H         9.2352264599       12.1872688469       10.9982102280
  H        10.2420945936        4.6419623218        7.0728500545
  H        11.1359878508        6.1372539699        6.4958645959
  H        11.8815516158        8.9031033204       11.9640050499
  H        11.9871466462       11.1415355896        9.3107540411
  C        14.3200494578       10.0812646777        5.1318986463
  H        20.1878947104        9.6182913243        7.5158150228
  H         9.1033050360        6.1517995681        9.6886449149
  H        14.7640944418        9.5385846228        4.3636434163
  H        13.3088442882        9.8830519955        5.0880078941
  H        14.5241469110       11.0996000578        4.9320305961
  H         9.9888867933       10.0964989290       10.7068945296
      57
 i =     1088, time =      544.000, E =      -287.9296893315
  C        17.2367823931        9.9995510445        5.7663478874
  C        16.2762554372        9.6992493052        6.7405071215
  C        16.7820649087        9.5166221581        8.0648665294
  C        18.1662047135        9.5110453082        8.3344789082
  C        19.1016826044        9.7320479438        7.3200089606
  C        18.6198877754        9.8951238607        6.0354580863
  C        15.8629976702        9.2707969315        9.1254111506
  C        14.4707288846        9.4819446186        8.9330222760
  C        13.9976706118       10.1333441883        7.6911982120
  C        14.7905752050        9.5291385446        6.4904074682
  C        13.6359855966        9.0120692356        9.9771126732
  C        12.0866453189        9.0887360724        9.9152934190
  C        11.6888892994       10.1509336971        8.9432179630
  C        12.4563938653        9.8449915181        7.6028958195
  C        11.4226571125        7.7104360443        9.6158800372
  C        10.5772793250        7.6612222419        8.4532680637
  C         9.6649136481        8.6702007450        8.1050359887
  C        10.1605446620       10.0659538638        8.6379097444
  N         9.3813573419       10.4411641630        9.8867543109
  C         9.3081542634       11.9595811547        9.9581227084
  O        11.6868908957        9.5472897497       11.2235381764
  O        11.5494848457        6.8109289156       10.4258202957
  C        10.2033191023        6.2664062482        8.2544643194
  O         9.3282660182        5.5625289723        8.9666487606
  O         8.5552798786        8.6583036061        7.5428728568
  O        14.0436374640        8.5717676439       11.1143103649
  O        14.4846461832        8.1251290560        6.5335963609
  O        16.2744959186        8.7119552879       10.2479544775
  O        18.7372395549        9.2395035530        9.5095369890
  N        10.7582578948        5.5216836992        7.2557423551
  C         8.0289141376        9.6997237702       10.0470630133
  H        16.9524182289       10.1594492718        4.7256300179
  H        19.3470221947        9.9358314752        5.1719804146
  H         9.9592146530       10.8013446939        7.8639899286
  H        15.2887062098        7.5920913144        6.2875584724
  H        14.2203064076       11.2651648885        7.7443525078
  H        12.0240714814       10.4094884485        6.7166361009
  H        12.2719673419        8.8259337888        7.2496584863
  H        17.9174986759        8.9596985057       10.1777983422
  H        15.2138427178        8.6072371427       10.9216048481
  H         8.2618101955        8.7426400136       10.5145284608
  H         7.4619940680       10.3161390977       10.7652314333
  H         7.5317258773        9.5676128877        9.0822070936
  H        10.1767785135       12.3930807755        9.5052299102
  H         8.4832572380       12.4358324775        9.4371168977
  H         9.2386307032       12.1915526648       10.9972298984
  H        10.2546102642        4.6564849970        7.0706648415
  H        11.1395015667        6.1303685377        6.4997785065
  H        11.8739133531        8.9066531070       11.9640940881
  H        12.0065779298       11.1443452647        9.3147899881
  C        14.3175917160       10.0815195967        5.1320786865
  H        20.1951885931        9.6314634854        7.4983041819
  H         9.1100383281        6.1585453581        9.6845581367
  H        14.7592804247        9.5336804977        4.3589968612
  H        13.3003633547        9.8650987571        5.0822662025
  H        14.5212111551       11.1151440706        4.9354949605
  H         9.9844454261       10.0874335082       10.6993044705
      57
 i =     1089, time =      544.500, E =      -287.9323652192
  C        17.2333775625       10.0026131650        5.7697739630
  C        16.2770176381        9.6978533140        6.7422718164
  C        16.7832426761        9.5154838925        8.0672225640
  C        18.1674150945        9.5122581748        8.3323366657
  C        19.1008298587        9.7324175076        7.3202417391
  C        18.6187044076        9.8943838847        6.0331403704
  C        15.8590254843        9.2697111130        9.1240183083
  C        14.4684662833        9.4796355444        8.9330448802
  C        13.9943895615       10.1311486356        7.6898624445
  C        14.7880380856        9.5300327738        6.4905444309
  C        13.6330990658        9.0125149858        9.9731155695
  C        12.0876379702        9.0887385614        9.9165475179
  C        11.6916014959       10.1531941814        8.9418767183
  C        12.4566275001        9.8466210822        7.6046189842
  C        11.4216838314        7.7119650672        9.6139776898
  C        10.5794673951        7.6625890146        8.4564725881
  C         9.6670050192        8.6708691942        8.1066230463
  C        10.1609452167       10.0645724424        8.6372227633
  N         9.3838008570       10.4397878757        9.8891035147
  C         9.3018544037       11.9606923963        9.9555847186
  O        11.6837287816        9.5463428886       11.2234549049
  O        11.5525102549        6.8110004143       10.4255678969
  C        10.2045954260        6.2677115509        8.2557599609
  O         9.3263305130        5.5685022761        8.9634350975
  O         8.5559633766        8.6569883968        7.5413187370
  O        14.0457084238        8.5729231047       11.1131786406
  O        14.4857991061        8.1191709940        6.5325253657
  O        16.2776005914        8.7075691626       10.2468418451
  O        18.7394919679        9.2387877086        9.5103291934
  N        10.7619212195        5.5192876649        7.2571862910
  C         8.0316890842        9.6978397919       10.0510735246
  H        16.9610414216       10.1658997921        4.7347447230
  H        19.3603811571        9.9415435528        5.1696304903
  H         9.9460478533       10.8058427078        7.8497977325
  H        15.2870519393        7.6040044563        6.2822491401
  H        14.2074034336       11.2716384251        7.7403801464
  H        12.0208388701       10.4115586117        6.7211434819
  H        12.2762992030        8.8401511022        7.2469789752
  H        17.9229406703        8.9594528619       10.1693918456
  H        15.2164420076        8.6012517423       10.9170023071
  H         8.2781569127        8.7369804726       10.5151702969
  H         7.4589102947       10.3189127340       10.7489442239
  H         7.5254491284        9.5753178631        9.0784608233
  H        10.1673090738       12.3899695920        9.5064684279
  H         8.4698070773       12.4346721410        9.4339712816
  H         9.2421066670       12.1970791912       10.9984375739
  H        10.2678427279        4.6702424067        7.0674487024
  H        11.1428499083        6.1210094859        6.5047075227
  H        11.8667984714        8.9107226595       11.9615447464
  H        12.0252836892       11.1465178227        9.3187047441
  C        14.3153420534       10.0817896296        5.1325836558
  H        20.2002366814        9.6448323927        7.4812186705
  H         9.1153062851        6.1657677114        9.6832032096
  H        14.7568030277        9.5262351368        4.3510285248
  H        13.2868928610        9.8470178182        5.0758582727
  H        14.5183926258       11.1327443141        4.9394131928
  H         9.9797156351       10.0797060335       10.6903599723
      57
 i =     1090, time =      545.000, E =      -287.9339422093
  C        17.2299185635       10.0055174339        5.7731245376
  C        16.2780088789        9.6966475207        6.7440695791
  C        16.7843542967        9.5143341350        8.0695774080
  C        18.1688798031        9.5134496734        8.3302176033
  C        19.1001213018        9.7327462444        7.3202105061
  C        18.6176913292        9.8937504361        6.0306187531
  C        15.8549579297        9.2684473008        9.1227346351
  C        14.4662202837        9.4772312341        8.9333905795
  C        13.9909410522       10.1291267861        7.6884919164
  C        14.7855181848        9.5310394333        6.4906414013
  C        13.6300560331        9.0130550199        9.9689284987
  C        12.0888795717        9.0887270871        9.9179512663
  C        11.6942768112       10.1554192750        8.9401902451
  C        12.4568669283        9.8485933139        7.6060546459
  C        11.4208320403        7.7139368270        9.6121119860
  C        10.5814961955        7.6635451481        8.4594936400
  C         9.6690975549        8.6719176202        8.1083738536
  C        10.1615054967       10.0632124018        8.6364529263
  N         9.3861306790       10.4384096082        9.8913941738
  C         9.2954147632       11.9616590969        9.9531233189
  O        11.6804043827        9.5454173381       11.2234741238
  O        11.5555775632        6.8108901238       10.4254116315
  C        10.2061227925        6.2685577152        8.2567994242
  O         9.3244016667        5.5745777847        8.9600685276
  O         8.5567364027        8.6555196104        7.5397141433
  O        14.0479623334        8.5740362609       11.1120522200
  O        14.4870018298        8.1130681033        6.5314230379
  O        16.2807415379        8.7032538225       10.2457371522
  O        18.7413885351        9.2379663468        9.5114663849
  N        10.7655032282        5.5174028995        7.2588163457
  C         8.0345510872        9.6961567458       10.0551575732
  H        16.9690248039       10.1723989849        4.7436340344
  H        19.3711912122        9.9476126012        5.1699758116
  H         9.9319853947       10.8098592049        7.8360655976
  H        15.2842485548        7.6170077571        6.2771548955
  H        14.1935476497       11.2744353366        7.7359695689
  H        12.0182694516       10.4137846773        6.7283238052
  H        12.2813300844        8.8531545098        7.2453367043
  H        17.9325265930        8.9605437127       10.1575063631
  H        15.2188707078        8.5946737186       10.9128087456
  H         8.2940748977        8.7312964506       10.5155318861
  H         7.4554996773       10.3211988026       10.7326249462
  H         7.5197562501        9.5833699559        9.0755871220
  H        10.1604403971       12.3872910358        9.5074213574
  H         8.4550516613       12.4318507304        9.4303971349
  H         9.2456072892       12.2037895223       11.0014910199
  H        10.2809498651        4.6817341318        7.0629172185
  H        11.1463100015        6.1094911430        6.5103254109
  H        11.8602823973        8.9149710243       11.9567407026
  H        12.0431177839       11.1477528820        9.3223520641
  C        14.3132137151       10.0821018492        5.1333356901
  H        20.2028990825        9.6584242260        7.4646286924
  H         9.1191198685        6.1734735188        9.6845540758
  H        14.7563373515        9.5168445906        4.3404057161
  H        13.2697676322        9.8290775932        5.0688534895
  H        14.5153295605       11.1511606739        4.9439494835
  H         9.9750865694       10.0732500306       10.6806026546
      57
 i =     1091, time =      545.500, E =      -287.9341586882
  C        17.2264849308       10.0082380226        5.7763975428
  C        16.2791909360        9.6956405086        6.7459012882
  C        16.7853767326        9.5131834458        8.0718970365
  C        18.1705901706        9.5145995294        8.3281764444
  C        19.0995737543        9.7330455540        7.3198665097
  C        18.6168675329        9.8932367509        6.0279246185
  C        15.8508685899        9.2669925977        9.1216020200
  C        14.4640006182        9.4747670681        8.9340197482
  C        13.9873571194       10.1273127543        7.6871041862
  C        14.7830354690        9.5321284731        6.4907005695
  C        13.6268997878        9.0136599590        9.9646473672
  C        12.0903383674        9.0887134604        9.9194766017
  C        11.6969066386       10.1576070810        8.9381977695
  C        12.4571156975        9.8509378773        7.6072105536
  C        11.4201380164        7.7163101447        9.6103453093
  C        10.5833357740        7.6640851705        8.4622954033
  C         9.6711543941        8.6733252500        8.1102527960
  C        10.1622018313       10.0619610625        8.6355492606
  N         9.3882876878       10.4370621931        9.8935562555
  C         9.2888483530       11.9624759306        9.9507986952
  O        11.6769219908        9.5445457736       11.2235564380
  O        11.5586616965        6.8106156949       10.4253337325
  C        10.2078991303        6.2689394433        8.2575531116
  O         9.3224801660        5.5807442363        8.9565994983
  O         8.5576202258        8.6539052757        7.5380811620
  O        14.0503700709        8.5751070898       11.1109130129
  O        14.4881872694        8.1069258353        6.5303092228
  O        16.2838741241        8.6990463932       10.2446231655
  O        18.7429391879        9.2370595978        9.5129010146
  N        10.7690170277        5.5161239155        7.2606834220
  C         8.0374863456        9.6946380620       10.0592067545
  H        16.9759867600       10.1789983399        4.7516363865
  H        19.3790070323        9.9539486173        5.1731845151
  H         9.9174593699       10.8126731263        7.8237088962
  H        15.2813449241        7.6302276116        6.2719821110
  H        14.1789750127       11.2733636510        7.7312040666
  H        12.0163646150       10.4162853890        6.7379415767
  H        12.2868038183        8.8640155139        7.2445212695
  H        17.9458469223        8.9628035407       10.1427173076
  H        15.2211197874        8.5876045348       10.9090597910
  H         8.3091413865        8.7259838027       10.5155029372
  H         7.4516214493       10.3231798168       10.7169831791
  H         7.5151071164        9.5915671196        9.0741189023
  H        10.1563919563       12.3852295765        9.5078495672
  H         8.4394580884       12.4272130285        9.4266456651
  H         9.2490288210       12.2114862954       11.0058556713
  H        10.2929507626        4.6893785790        7.0568685089
  H        11.1501884978        6.0964168536        6.5161016897
  H        11.8545715622        8.9188788571       11.9502824430
  H        12.0596757015       11.1477931562        9.3255501223
  C        14.3111453534       10.0824552996        5.1342293423
  H        20.2031218199        9.6720521707        7.4488684095
  H         9.1215192885        6.1813650452        9.6883125539
  H        14.7574400878        9.5063904636        4.3281548638
  H        13.2507541030        9.8118798055        5.0614423095
  H        14.5117418178       11.1689516259        4.9491752432
  H         9.9710678664       10.0680438055       10.6707970042
      57
 i =     1092, time =      546.000, E =      -287.9333278667
  C        17.2231581389       10.0107498510        5.7795826973
  C        16.2805201018        9.6948382274        6.7477657401
  C        16.7862909054        9.5120435275        8.0741466138
  C        18.1725280692        9.5156880894        8.3262633180
  C        19.0991897985        9.7333264987        7.3191701915
  C        18.6162351047        9.8928542546        6.0251079245
  C        15.8468359673        9.2653384664        9.1206621135
  C        14.4618179095        9.4722832668        8.9348847601
  C        13.9836750035       10.1257238619        7.6857189535
  C        14.7806109599        9.5332672824        6.4907250051
  C        13.6236804275        9.0142984309        9.9603755117
  C        12.0919751352        9.0887115220        9.9210903649
  C        11.6994786750       10.1597467968        8.9359449948
  C        12.4573789341        9.8536601359        7.6081044786
  C        11.4196351394        7.7190301729        9.6087406544
  C        10.5849586283        7.6642134425        8.4648457517
  C         9.6731396125        8.6750599376        8.1122188620
  C        10.1630077793       10.0608931141        8.6344751198
  N         9.3902128015       10.4357818850        9.8955186615
  C         9.2821946894       11.9631488551        9.9486697723
  O        11.6732906591        9.5437660637       11.2236554126
  O        11.5617334780        6.8101997779       10.4253140696
  C        10.2099110465        6.2688643777        8.2579994991
  O         9.3205668224        5.5869894527        8.9530951559
  O         8.5586326597        8.6521581333        7.5364441276
  O        14.0528969394        8.5761337716       11.1097454347
  O        14.4892815608        8.1008565633        6.5292079985
  O        16.2869499689        8.6949866533       10.2434843150
  O        18.7441750766        9.2360941372        9.5145665372
  N        10.7724542665        5.5154978484        7.2628298776
  C         8.0404804396        9.6932517353       10.0631207328
  H        16.9815877199       10.1857333157        4.7581672594
  H        19.3835869521        9.9604612549        5.1791885296
  H         9.9029025833       10.8137220327        7.8134880996
  H        15.2794944890        7.6427467605        6.2663966085
  H        14.1639856336       11.2684917651        7.7261884373
  H        12.0150633986       10.4192232831        6.7495931412
  H        12.2924666715        8.8719583817        7.2443263517
  H        17.9621677870        8.9659469035       10.1258972322
  H        15.2231803296        8.5801684297       10.9057743336
  H         8.3229471803        8.7214000026       10.5150032181
  H         7.4471585497       10.3250356774       10.7026997420
  H         7.5118831389        9.5996808306        9.0744371013
  H        10.1551106014       12.3838651499        9.5076287101
  H         8.4235425590       12.4206640004        9.4229691038
  H         9.2522579472       12.2199153476       11.0108762911
  H        10.3030954357        4.6920379703        7.0492217462
  H        11.1548436179        6.0825254410        6.5214089497
  H        11.8498821215        8.9218520057       11.9429135792
  H        12.0745846174       11.1464862110        9.3281508562
  C        14.3090802845       10.0828299757        5.1351516608
  H        20.2010358960        9.6855087272        7.4342754414
  H         9.1226407555        6.1889883121        9.6939200797
  H        14.7595847351        9.4958328673        4.3154182236
  H        13.2316343123        9.7960393397        5.0538408437
  H        14.5074163335       11.1848311192        4.9551068120
  H         9.9681858307       10.0640026228       10.6617538759
      57
 i =     1093, time =      546.500, E =      -287.9320012414
  C        17.2199839996       10.0130552890        5.7826889860
  C        16.2819622922        9.6942362186        6.7496782778
  C        16.7870912261        9.5109152755        8.0763145595
  C        18.1746869962        9.5167076663        8.3245036087
  C        19.0989541757        9.7336019335        7.3180855066
  C        18.6157732132        9.8926083602        6.0222061549
  C        15.8429001631        9.2634643545        9.1199448432
  C        14.4596615710        9.4697980872        8.9359414848
  C        13.9798989251       10.1243443475        7.6843433358
  C        14.7782419309        9.5344334288        6.4907184914
  C        13.6204202392        9.0149451191        9.9561761556
  C        12.0937615899        9.0887363033        9.9227717128
  C        11.7020024603       10.1618401413        8.9334590059
  C        12.4576644839        9.8567626939        7.6087686166
  C        11.4193474503        7.7220590634        9.6073423778
  C        10.5863568613        7.6639443669        8.4671411284
  C         9.6750394343        8.6770970223        8.1142483970
  C        10.1639040327       10.0600573070        8.6331993643
  N         9.3918706485       10.4345926320        9.8972351997
  C         9.2754538500       11.9636993179        9.9467670006
  O        11.6694877203        9.5431093311       11.2237246350
  O        11.5647920413        6.8096644965       10.4253311080
  C        10.2121570401        6.2683511158        8.2581310811
  O         9.3186445314        5.5933530410        8.9495975950
  O         8.5597976611        8.6502775109        7.5348122683
  O        14.0555299567        8.5771229104       11.1085257559
  O        14.4902265605        8.0949090793        6.5281334848
  O        16.2899503901        8.6910745687       10.2422969527
  O        18.7451643865        9.2350957851        9.5163932501
  N        10.7758123799        5.5155045896        7.2653018833
  C         8.0435469590        9.6919616842       10.0668525165
  H        16.9856083728       10.1926798913        4.7628588268
  H        19.3849429413        9.9671320188        5.1877573070
  H         9.8885809373       10.8126351575        7.8058756727
  H        15.2797483211        7.6538575542        6.2600256865
  H        14.1487803284       11.2600912552        7.7209935206
  H        12.0142347632       10.4228239953        6.7628502284
  H        12.2981464410        8.8765437267        7.2445869626
  H        17.9805349068        8.9695850576       10.1080591531
  H        15.2250651508        8.5724323332       10.9029227193
  H         8.3352546584        8.7177868706       10.5139872460
  H         7.4420032425       10.3269248958       10.6902273427
  H         7.5103347231        9.6075489873        9.0767540157
  H        10.1562613226       12.3831577949        9.5067517244
  H         8.4076665540       12.4121139005        9.4195621480
  H         9.2552054294       12.2288729855       11.0159101883
  H        10.3111193103        4.6893077597        7.0400074226
  H        11.1606930563        6.0684770147        6.5256499188
  H        11.8463731300        8.9233216360       11.9353535546
  H        12.0876710609       11.1437806103        9.3300740115
  C        14.3069531372       10.0831981123        5.1360051561
  H        20.1969250324        9.6987110951        7.4210302482
  H         9.1226937620        6.1958920109        9.7007164240
  H        14.7622654530        9.4859922129        4.3031793973
  H        13.2138237917        9.7819670857        5.0461996476
  H        14.5021723150       11.1979018992        4.9617650265
  H         9.9669016650       10.0609676431       10.6541572496
      57
 i =     1094, time =      547.000, E =      -287.9305595880
  C        17.2169864657       10.0151709721        5.7857271109
  C        16.2834911464        9.6938272093        6.7516642573
  C        16.7877793394        9.5097931826        8.0784028700
  C        18.1770703908        9.5176567696        8.3229090673
  C        19.0988394342        9.7338848510        7.3165749769
  C        18.6154446410        9.8925025536        6.0192518587
  C        15.8390791780        9.2613400156        9.1194749186
  C        14.4575090911        9.4673164579        8.9371515989
  C        13.9760120819       10.1231358504        7.6829769498
  C        14.7759125374        9.5356118081        6.4906845319
  C        13.6171241393        9.0155792757        9.9520883146
  C        12.0956781329        9.0888039779        9.9245077637
  C        11.7044977484       10.1638923269        8.9307508133
  C        12.4579811535        9.8602391684        7.6092373849
  C        11.4192955225        7.7253742631        9.6061849142
  C        10.5875316252        7.6632931309        8.4691937322
  C         9.6768534182        8.6794202736        8.1163287219
  C        10.1648783725       10.0594851346        8.6316963081
  N         9.3932407075       10.4335100091        9.8986776436
  C         9.2686088156       11.9641557698        9.9451022973
  O        11.6654716620        9.5426007406       11.2237234141
  O        11.5678533465        6.8090293771       10.4253636176
  C        10.2146443828        6.2674204590        8.2579437096
  O         9.3166864069        5.5999038262        8.9461329033
  O         8.5611444304        8.6482529819        7.5331858595
  O        14.0582716984        8.5780855825       11.1072259486
  O        14.4909850679        8.0890884928        6.5270900837
  O        16.2928744075        8.6872880450       10.2410332632
  O        18.7460050691        9.2340941981        9.5183041449
  N        10.7790802913        5.5160707101        7.2681385396
  C         8.0467149995        9.6907388338       10.0703923836
  H        16.9879071092       10.1999228813        4.7655474115
  H        19.3832550443        9.9739972486        5.1985394364
  H         9.8746463083       10.8091832978        7.8011479597
  H        15.2829026331        7.6631014432        6.2525330001
  H        14.1335052114       11.2485755131        7.7156686194
  H        12.0137003055       10.4273668027        6.7772737969
  H        12.3037422245        8.8776337366        7.2452161140
  H        17.9997026431        8.9732089500       10.0904078862
  H        15.2267914758        8.5644248040       10.9004533453
  H         8.3459258592        8.7152902204       10.5124400682
  H         7.4360872431       10.3289469628       10.6798492754
  H         7.5106208945        9.6150478970        9.0811513178
  H        10.1593213319       12.3829827748        9.5052998727
  H         8.3920674962       12.4014682225        9.4165680597
  H         9.2577892358       12.2382019537       11.0203735462
  H        10.3172118920        4.6814970010        7.0294056542
  H        11.1681714804        6.0548207630        6.5283062357
  H        11.8441680573        8.9227823548       11.9282184857
  H        12.0988730028       11.1397024366        9.3312861580
  C        14.3046992701       10.0835286243        5.1367109198
  H        20.1911744694        9.7116507989        7.4092343512
  H         9.1219031791        6.2016621887        9.7080439662
  H        14.7650508690        9.4775380515        4.2922344475
  H        13.1983896723        9.7699359814        5.0386228201
  H        14.4958571444       11.2075590931        4.9691716648
  H         9.9676025548       10.0587786708       10.6485503936
      57
 i =     1095, time =      547.500, E =      -287.9291571337
  C        17.2141973556       10.0171061095        5.7886778027
  C        16.2850744875        9.6936074111        6.7537407577
  C        16.7883559500        9.5086759763        8.0804067312
  C        18.1796715224        9.5185299257        8.3214958709
  C        19.0988095228        9.7341855759        7.3146096525
  C        18.6151999156        9.8925407024        6.0163001999
  C        15.8354066276        9.2589433593        9.1192777413
  C        14.4553469592        9.4648533523        8.9384732521
  C        13.9720126478       10.1220500217        7.6816249601
  C        14.7736167679        9.5367830783        6.4906263490
  C        13.6138107011        9.0161787579        9.9481665990
  C        12.0976970773        9.0889315269        9.9262778041
  C        11.7069700710       10.1658922710        8.9278383837
  C        12.4583352848        9.8640440659        7.6095382538
  C        11.4194990203        7.7289402127        9.6053056232
  C        10.5884795841        7.6622769434        8.4710095532
  C         9.6785765699        8.6820025176        8.1184391272
  C        10.1659174743       10.0592001233        8.6299572611
  N         9.3943047031       10.4325503434        9.8998239346
  C         9.2616863139       11.9645449658        9.9436870767
  O        11.6612204917        9.5422612109       11.2236221499
  O        11.5709213192        6.8083162655       10.4253908085
  C        10.2173682004        6.2660994386        8.2574353666
  O         9.3146748752        5.6066744212        8.9427403935
  O         8.5626965113        8.6460821342        7.5315717535
  O        14.0611155195        8.5790279024       11.1058252256
  O        14.4915421824        8.0834071569        6.5260781540
  O        16.2957107499        8.6836186190       10.2396719984
  O        18.7468162102        9.2331308999        9.5201973837
  N        10.7822144497        5.5170818209        7.2713428563
  C         8.0499983298        9.6895755340       10.0737326429
  H        16.9883819159       10.2074835947        4.7662496114
  H        19.3788604275        9.9810894167        5.2109820035
  H         9.8612717221       10.8032788093        7.7994674216
  H        15.2893279061        7.6702403542        6.2437427263
  H        14.1183935613       11.2345838428        7.7102901340
  H        12.0132502858       10.4331413449        6.7923066352
  H        12.3091697297        8.8753673502        7.2462115848
  H        18.0179411070        8.9761477994       10.0745050181
  H        15.2283599876        8.5562083829       10.8983241628
  H         8.3548085803        8.7139870639       10.5103880328
  H         7.4294490411       10.3311050299       10.6717910227
  H         7.5128254338        9.6220201586        9.0875632938
  H        10.1636231730       12.3831628872        9.5034234158
  H         8.3769974374       12.3887084945        9.4141063818
  H         9.2599064322       12.2477161212       11.0237286127
  H        10.3218749869        4.6695626634        7.0178293972
  H        11.1776261132        6.0420573769        6.5289854900
  H        11.8433683516        8.9198538823       11.9219995483
  H        12.1081134306       11.1343799751        9.3317827882
  C        14.3022742142       10.0837866855        5.1372030466
  H        20.1842941678        9.7242719322        7.3990370473
  H         9.1204888934        6.2059046453        9.7152471704
  H        14.7675782758        9.4710630256        4.2832794735
  H        13.1862144625        9.7602095435        5.0312374424
  H        14.4883881769       11.2133555697        4.9772906678
  H         9.9705688052       10.0573397188       10.6453448698
      57
 i =     1096, time =      548.000, E =      -287.9279478210
  C        17.2116429148       10.0188723083        5.7915047707
  C        16.2866798765        9.6935738345        6.7559236613
  C        16.7888237161        9.5075620275        8.0823235371
  C        18.1824817553        9.5193214373        8.3202786827
  C        19.0988206930        9.7345127386        7.3121658013
  C        18.6149750800        9.8927254438        6.0134172372
  C        15.8319156398        9.2562540016        9.1193746587
  C        14.4531622640        9.4624235873        8.9398653224
  C        13.9678993388       10.1210222611        7.6802925333
  C        14.7713491016        9.5379282132        6.4905469020
  C        13.6104991496        9.0167228238        9.9444639109
  C        12.0997895205        9.0891366059        9.9280598257
  C        11.7094204587       10.1678214435        8.9247370730
  C        12.4587311614        9.8681072694        7.6096930605
  C        11.4199747894        7.7327201843        9.6047380516
  C        10.5891993758        7.6609150566        8.4725981725
  C         9.6802068619        8.6848131984        8.1205589237
  C        10.1670106769       10.0592144850        8.6279857717
  N         9.3950569221       10.4317236495        9.9006695532
  C         9.2547254369       11.9648910224        9.9425246333
  O        11.6567189337        9.5421000301       11.2234079377
  O        11.5739997589        6.8075473307       10.4253927355
  C        10.2203200452        6.2644203652        8.2566076571
  O         9.3125931786        5.6136837230        8.9394543367
  O         8.5644760017        8.6437635435        7.5299769911
  O        14.0640555902        8.5799548264       11.1043052140
  O        14.4919153623        8.0778597445        6.5250867349
  O        16.2984503814        8.6800568980       10.2381957195
  O        18.7477345516        9.2322543700        9.5219600970
  N        10.7851667105        5.5184017602        7.2748873838
  C         8.0534063996        9.6884809104       10.0768826656
  H        16.9869886191       10.2153442603        4.7651836819
  H        19.3722691304        9.9884680787        5.2243623282
  H         9.8485896208       10.7949705647        7.8008499885
  H        15.2988716794        7.6753278332        6.2336586140
  H        14.1037013616       11.2189586561        7.7049399006
  H        12.0126535470       10.4404420467        6.8073502889
  H        12.3143764515        8.8701696357        7.2476476031
  H        18.0332297860        8.9776262573       10.0620835879
  H        15.2297576972        8.5478482683       10.8964948938
  H         8.3617941186        8.7138635425       10.5078963838
  H         7.4222241272       10.3333057429       10.6661660736
  H         7.5169457130        9.6283107234        9.0957851534
  H        10.1684173778       12.3834932991        9.5013078079
  H         8.3626519690       12.3738640623        9.4122548541
  H         9.2614474456       12.2572437223       11.0255312742
  H        10.3258223687        4.6548898371        7.0058445923
  H        11.1892831746        6.0305146931        6.5275342394
  H        11.8440152602        8.9143627706       11.9169525159
  H        12.1153568223       11.1280333490        9.3315978538
  C        14.2996441150       10.0839365568        5.1374332175
  H        20.1768824469        9.7365293552        7.3905756418
  H         9.1186536247        6.2083135407        9.7217502151
  H        14.7695710406        9.4670345597        4.2768497142
  H        13.1779294896        9.7529804305        5.0241607950
  H        14.4797284779       11.2150546923        4.9860563365
  H         9.9759235716       10.0566337223       10.6447330445
      57
 i =     1097, time =      548.500, E =      -287.9273852470
  C        17.2093939719       10.0204481978        5.7941005506
  C        16.2882415244        9.6937231942        6.7581805365
  C        16.7891780817        9.5064724399        8.0841140691
  C        18.1854296996        9.5200095073        8.3192946813
  C        19.0988245812        9.7348660660        7.3092811136
  C        18.6146978677        9.8930525241        6.0107370530
  C        15.8287090632        9.2533128465        9.1197765117
  C        14.4509886746        9.4600915268        8.9412586136
  C        13.9637587324       10.1199942105        7.6790122651
  C        14.7691515880        9.5390051852        6.4904506807
  C        13.6072779215        9.0171818188        9.9411052077
  C        12.1018814326        9.0894321410        9.9297936551
  C        11.7117944743       10.1696153809        8.9215258766
  C        12.4591614834        9.8722545476        7.6097147571
  C        11.4207235816        7.7365961404        9.6045194489
  C        10.5896795504        7.6592608357        8.4739407161
  C         9.6817119785        8.6877578853        8.1226245633
  C        10.1681273450       10.0595257680        8.6258410518
  N         9.3954935457       10.4310485494        9.9012147491
  C         9.2479170463       11.9652057067        9.9416326765
  O        11.6520562312        9.5421136243       11.2230926941
  O        11.5770302758        6.8067610855       10.4253508866
  C        10.2234256568        6.2624587348        8.2554872113
  O         9.3104674062        5.6207902394        8.9363666654
  O         8.5664635739        8.6413468533        7.5284417309
  O        14.0670247551        8.5808503672       11.1026829687
  O        14.4921465353        8.0725397601        6.5241137993
  O        16.3010307051        8.6766650118       10.2366220909
  O        18.7488721969        9.2315282867        9.5234507275
  N        10.7878393106        5.5198650111        7.2786378470
  C         8.0568721223        9.6875018012       10.0798040148
  H        16.9837837932       10.2232838931        4.7627793116
  H        19.3643090933        9.9960666751        5.2375240992
  H         9.8369407687       10.7846386938        7.8051044809
  H        15.3106617482        7.6785780594        6.2226868220
  H        14.0900008535       11.2030657052        7.6998131497
  H        12.0116948677       10.4493714531        6.8214978062
  H        12.3192235854        8.8628297867        7.2496162773
  H        18.0433177533        8.9768747745       10.0549822455
  H        15.2309274531        8.5395860405       10.8949657390
  H         8.3666959120        8.7148041956       10.5051239655
  H         7.4147954544       10.3353215349       10.6630774369
  H         7.5227873528        9.6336488961        9.1052907018
  H        10.1728375186       12.3837622247        9.4991882068
  H         8.3494559328       12.3573409068        9.4110796175
  H         9.2622736187       12.2664369263       11.0254306741
  H        10.3297449422        4.6393504531        6.9943449919
  H        11.2029373372        6.0205326356        6.5241554629
  H        11.8460460019        8.9065250833       11.9131506317
  H        12.1204791613       11.1211089726        9.3308132462
  C        14.2968415348       10.0839399787        5.1373688639
  H        20.1697424366        9.7481408754        7.3841272232
  H         9.1166123066        6.2086707689        9.7269758641
  H        14.7708054123        9.4658516127        4.2734241765
  H        13.1740600563        9.7484950881        5.0176413776
  H        14.4700751679       11.2126340350        4.9951883182
  H         9.9834764890       10.0567406237       10.6466510195
      57
 i =     1098, time =      549.000, E =      -287.9278961514
  C        17.2074402868       10.0218650910        5.7964319914
  C        16.2897418955        9.6940528000        6.7605408168
  C        16.7894288648        9.5053952056        8.0857975876
  C        18.1885249849        9.5205945423        8.3185459264
  C        19.0987744295        9.7352531316        7.3059265009
  C        18.6142807794        9.8935219585        6.0083134530
  C        15.8257857680        9.2500840700        9.1204909954
  C        14.4487969009        9.4578490368        8.9426276223
  C        13.9595580795       10.1188676241        7.6777776368
  C        14.7670005010        9.5400057726        6.4903395590
  C        13.6041383190        9.0175442389        9.9381033407
  C        12.1039600722        9.0898373317        9.9314712709
  C        11.7141050334       10.1712608831        8.9181891463
  C        12.4596265180        9.8764254006        7.6096115899
  C        11.4217569098        7.7405616628        9.6046653763
  C        10.5899319108        7.6573283870        8.4750676976
  C         9.6831101235        8.6908227224        8.1246358539
  C        10.1692731440       10.0601211972        8.6235363214
  N         9.3956458282       10.4305130473        9.9015018855
  C         9.2412484511       11.9655029161        9.9409893210
  O        11.6471977202        9.5422797468       11.2226996825
  O        11.5800495365        6.8059725105       10.4252484054
  C        10.2266952274        6.2602438028        8.2540798295
  O         9.3082611578        5.6280496777        8.9334601314
  O         8.5686901398        8.6388148958        7.5269594022
  O        14.0700435220        8.5817245225       11.1009338434
  O        14.4923093989        8.0673688686        6.5231196676
  O        16.3034716387        8.6734006719       10.2349287515
  O        18.7503301905        9.2309791404        9.5246117065
  N        10.7902405346        5.5213638544        7.2825407854
  C         8.0604255700        9.6866660551       10.0825636038
  H        16.9788218784       10.2312839790        4.7595477494
  H        19.3557268613       10.0040659660        5.2496093296
  H         9.8262376524       10.7725467362        7.8119384868
  H        15.3237697751        7.6805012884        6.2110710471
  H        14.0774382532       11.1879314437        7.6949464416
  H        12.0101738023       10.4601898931        6.8343479224
  H        12.3237316907        8.8541151567        7.2522737014
  H        18.0469942379        8.9733836644       10.0541460781
  H        15.2318336161        8.5314162804       10.8936930711
  H         8.3695769062        8.7166057888       10.5021886420
  H         7.4074036364       10.3369240088       10.6623855480
  H         7.5301995058        9.6379608146        9.1156819564
  H        10.1762105513       12.3837939175        9.4972132349
  H         8.3373477632       12.3391476400        9.4105497104
  H         9.2622913837       12.2752569764       11.0232548363
  H        10.3343716719        4.6242918901        6.9838647076
  H        11.2185545959        6.0119078523        6.5193100614
  H        11.8493409475        8.8966340777       11.9102619660
  H        12.1236039458       11.1139349605        9.3295372573
  C        14.2938303643       10.0837622194        5.1370013235
  H        20.1634433670        9.7591978888        7.3797004785
  H         9.1144878759        6.2069532676        9.7306873672
  H        14.7712054172        9.4676735349        4.2731335450
  H        13.1746679306        9.7467216529        5.0117038787
  H        14.4594072623       11.2063219261        5.0046436453
  H         9.9930311223       10.0578016352       10.6507977401
      57
 i =     1099, time =      549.500, E =      -287.9294105343
  C        17.2057981686       10.0231307914        5.7984244263
  C        16.2911410657        9.6945577703        6.7629949653
  C        16.7895813407        9.5043348633        8.0873682972
  C        18.1917280870        9.5210658585        8.3180487884
  C        19.0986305082        9.7356741879        7.3021273133
  C        18.6136393100        9.8941268419        6.0062380551
  C        15.8231906668        9.2465829026        9.1215102092
  C        14.4465932160        9.4557222355        8.9439285550
  C        13.9553324991       10.1175586907        7.6766019200
  C        14.7649069886        9.5409058272        6.4902168033
  C        13.6011215147        9.0177946450        9.9355168372
  C        12.1059800876        9.0903661050        9.9330581475
  C        11.7163241197       10.1727140364        8.9147592857
  C        12.4601139521        9.8804988642        7.6093819366
  C        11.4230688127        7.7445493340        9.6051865633
  C        10.5899650516        7.6551606438        8.4759930079
  C         9.6843992520        8.6939451295        8.1265619547
  C        10.1704409418       10.0609698621        8.6211318590
  N         9.3955512094       10.4301101787        9.9015805298
  C         9.2348091572       11.9657826159        9.9405798431
  O        11.6421911057        9.5425634678       11.2222705935
  O        11.5830493878        6.8052077550       10.4250712424
  C        10.2300865896        6.2578401612        8.2524158247
  O         9.3059727466        5.6353993270        8.9307504489
  O         8.5711510772        8.6361909030        7.5255470991
  O        14.0730871553        8.5825718367       11.0990609732
  O        14.4924833449        8.0623485592        6.5220757299
  O        16.3057556189        8.6702712186       10.2331222340
  O        18.7521234280        9.2306194337        9.5254178572
  N        10.7923611057        5.5227926330        7.2864670168
  C         8.0640404414        9.6860252364       10.0851937921
  H        16.9722508333       10.2391822791        4.7560996502
  H        19.3474428970       10.0125489687        5.2595389804
  H         9.8165043199       10.7592622353        7.8208277238
  H        15.3369291298        7.6816098935        6.1993008711
  H        14.0663584949       11.1748535612        7.6904493895
  H        12.0079714839       10.4729109419        6.8454051308
  H        12.3278433005        8.8449636030        7.2557312945
  H        18.0439810964        8.9670670137       10.0597158598
  H        15.2324041337        8.5234600534       10.8926668911
  H         8.3704826942        8.7189688078       10.4992803404
  H         7.4004491801       10.3378195566       10.6639247990
  H         7.5388569926        9.6411133909        9.1263101937
  H        10.1778945130       12.3834510155        9.4955223719
  H         8.3263975703       12.3196013801        9.4106069690
  H         9.2614036648       12.2835570936       11.0189815889
  H        10.3402203033        4.6110689163        6.9750470891
  H        11.2357249312        6.0044303451        6.5137633682
  H        11.8536718510        8.8853103736       11.9078187588
  H        12.1248211358       11.1070012983        9.3279203627
  C        14.2906285417       10.0833685620        5.1363421413
  H        20.1585810210        9.7696251182        7.3773643103
  H         9.1123946913        6.2032757882        9.7327409896
  H        14.7707710153        9.4725364086        4.2759804695
  H        13.1796237860        9.7476078963        5.0064511957
  H        14.4478979460       11.1966209390        5.0142179492
  H        10.0041272594       10.0600021791       10.6566555667
      57
 i =     1100, time =      550.000, E =      -287.9303109286
  C        17.2044714560       10.0242553053        5.8000124657
  C        16.2924038202        9.6952325718        6.7655306885
  C        16.7896423280        9.5032944808        8.0888252853
  C        18.1949989068        9.5214137172        8.3178162496
  C        19.0983664651        9.7361281229        7.2979187658
  C        18.6126985283        9.8948592592        6.0045841408
  C        15.8209593327        9.2428287102        9.1228155898
  C        14.4443838372        9.4537319139        8.9451234338
  C        13.9511177707       10.1159936471        7.6754967394
  C        14.7628803661        9.5416836567        6.4900856499
  C        13.5982644714        9.0179221529        9.9333913154
  C        12.1078988601        9.0910311352        9.9345231307
  C        11.7184233698       10.1739333144        8.9112647116
  C        12.4606046027        9.8843723800        7.6090145040
  C        11.4246466991        7.7484954257        9.6060829039
  C        10.5897935051        7.6528032682        8.4767366164
  C         9.6855820741        8.6970629142        8.1283762533
  C        10.1716296877       10.0620269322        8.6186994073
  N         9.3952579798       10.4298288484        9.9015119857
  C         9.2286735545       11.9660357731        9.9403812288
  O        11.6370886517        9.5429214942       11.2218534191
  O        11.5860235485        6.8044908036       10.4248082647
  C        10.2335558633        6.2553153741        8.2505320770
  O         9.3036003443        5.6427761993        8.9282347610
  O         8.5738373327        8.6334992928        7.5242196767
  O        14.0761347026        8.5833858843       11.0970708078
  O        14.4927452691        8.0574772129        6.5209531827
  O        16.3078707836        8.6672779524       10.2312124607
  O        18.7541918482        9.2304305903        9.5259069274
  N        10.7942177676        5.5240722553        7.2902833981
  C         8.0676924673        9.6856326498       10.0877370932
  H        16.9642567222       10.2468163897        4.7530428485
  H        19.3403090187       10.0216078015        5.2663542478
  H         9.8076738061       10.7454837503        7.8310829328
  H        15.3489183643        7.6823878780        6.1878626136
  H        14.0570527145       11.1649851136        7.6864140570
  H        12.0050645204       10.4874095599        6.8543667955
  H        12.3314978848        8.8362784308        7.2600591129
  H        18.0352271287        8.9583170452       10.0708122171
  H        15.2325537742        8.5158259563       10.8918847370
  H         8.3695280254        8.7215290942       10.4966061076
  H         7.3943343952       10.3377201940       10.6674654065
  H         7.5483671191        9.6430129204        9.1364672612
  H        10.1773928637       12.3826505670        9.4941979362
  H         8.3165857817       12.2990541210        9.4111486171
  H         9.2595319830       12.2912404473       11.0127502530
  H        10.3476324186        4.6007089385        6.9684126430
  H        11.2539311720        5.9977854699        6.5084300716
  H        11.8587513789        8.8732962186       11.9052533513
  H        12.1242727532       11.1008159739        9.3261333890
  C        14.2872635147       10.0827260318        5.1354234142
  H        20.1555839975        9.7793707650        7.3771257532
  H         9.1104022400        6.1979037267        9.7331921754
  H        14.7696050870        9.4803173287        4.2817649290
  H        13.1885131780        9.7509875141        5.0019481776
  H        14.4357569203       11.1842848341        5.0237026499
  H        10.0162101408       10.0635283939       10.6635874130
      57
 i =     1101, time =      550.500, E =      -287.9318772138
  C        17.2034469936       10.0252540370        5.8011510259
  C        16.2935059280        9.6960750744        6.7681448047
  C        16.7896196709        9.5022709905        8.0901784254
  C        18.1983129511        9.5216306893        8.3178571344
  C        19.0979722936        9.7366151450        7.2933248946
  C        18.6113993270        9.8957163556        6.0033893370
  C        15.8191087985        9.2388264760        9.1243856600
  C        14.4421648398        9.4518844705        8.9461861941
  C        13.9469317179       10.1141140393        7.6744672610
  C        14.7609190515        9.5423234990        6.4899486775
  C        13.5955870673        9.0179208546        9.9317506983
  C        12.1096857879        9.0918471636        9.9358453806
  C        11.7203846129       10.1748873533        8.9077141878
  C        12.4610743993        9.8879863808        7.6084865384
  C        11.4264800753        7.7523588989        9.6073493065
  C        10.5894355862        7.6502918671        8.4773263252
  C         9.6866710103        8.7001300130        8.1300649063
  C        10.1728499686       10.0632415716        8.6163080904
  N         9.3948183501       10.4296558328        9.9013618707
  C         9.2228709168       11.9662459199        9.9403629542
  O        11.6319205920        9.5433097046       11.2214930036
  O        11.5889810960        6.8038398296       10.4244497871
  C        10.2370752062        6.2527257488        8.2484625983
  O         9.3011339497        5.6501520534        8.9258822547
  O         8.5767482602        8.6307529745        7.5229835755
  O        14.0791833016        8.5841641785       11.0949630221
  O        14.4931618041        8.0527320734        6.5197212456
  O        16.3098198528        8.6644046934       10.2292037504
  O        18.7564336223        9.2303709094        9.5261631622
  N        10.7958548699        5.5251528699        7.2938811897
  C         8.0713774493        9.6855371576       10.0902520377
  H        16.9550080699       10.2540699763        4.7509112324
  H        19.3349442792       10.0313624373        5.2693724036
  H         9.7995543335       10.7319453161        7.8419335534
  H        15.3587563722        7.6832317995        6.1771318575
  H        14.0497034699       11.1591367672        7.6828951374
  H        12.0015214702       10.5034852071        6.8611746805
  H        12.3346436839        8.8288163700        7.2652941448
  H        18.0224743641        8.9478342268       10.0858941537
  H        15.2321854562        8.5085746607       10.8913496912
  H         8.3668732791        8.7239017286       10.4943644052
  H         7.3894039230       10.3363715671       10.6727643117
  H         7.5583473485        9.6436116147        9.1454862532
  H        10.1743651117       12.3813628944        9.4932545992
  H         8.3077735391       12.2777750072        9.4120410832
  H         9.2566066088       12.2982952004       11.0048180402
  H        10.3568129481        4.5938492445        6.9643162598
  H        11.2727032790        5.9916062767        6.5042196844
  H        11.8642894625        8.8612994255       11.9019921975
  H        12.1221261251       11.0958389626        9.3243418146
  C        14.2837569098       10.0818011477        5.1342916795
  H        20.1546514479        9.7884415926        7.3789357716
  H         9.1085258287        6.1912048055        9.7322866734
  H        14.7679062417        9.4907863076        4.2901266837
  H        13.2006895499        9.7566040793        4.9981986439
  H        14.4231639447       11.1702252483        5.0329397620
  H        10.0287500189       10.0685512727       10.6709549907
      57
 i =     1102, time =      551.000, E =      -287.9326799857
  C        17.2027009131       10.0261436088        5.8018105646
  C        16.2944307055        9.6970879184        6.7708405804
  C        16.7895209400        9.5012569675        8.0914445167
  C        18.2016583253        9.5217097294        8.3181793341
  C        19.0974553217        9.7371369941        7.2883598484
  C        18.6097048249        9.8967034196        6.0026542928
  C        15.8176456824        9.2345682958        9.1261990458
  C        14.4399251692        9.4501764551        8.9470995482
  C        13.9427811193       10.1118860574        7.6735146702
  C        14.7590141321        9.5428126478        6.4898078558
  C        13.5930984622        9.0177879272        9.9306065967
  C        12.1113183265        9.0928321463        9.9370109649
  C        11.7221965049       10.1755528770        8.9041021530
  C        12.4614940148        9.8913187526        7.6077640135
  C        11.4285622563        7.7561149611        9.6089801318
  C        10.5889106764        7.6476523741        8.4777937081
  C         9.6876846284        8.7031123261        8.1316225757
  C        10.1741220365       10.0645607431        8.6140244616
  N         9.3942831279       10.4295797647        9.9011941643
  C         9.2173965799       11.9663891817        9.9404902208
  O        11.6266987886        9.5436874198       11.2212267191
  O        11.5919422974        6.8032687822       10.4239867148
  C        10.2406286880        6.2501179918        8.2462371278
  O         9.2985587492        5.6575228271        8.9236419317
  O         8.5798908478        8.6279564753        7.5218394608
  O        14.0822437114        8.5849062454       11.0927318129
  O        14.4937860321        8.0480793447        6.5183497870
  O        16.3116146727        8.6616228490       10.2270950053
  O        18.7587377340        9.2303898449        9.5262878182
  N        10.7973327922        5.5260059239        7.2971762108
  C         8.0751064930        9.6857827769       10.0928038412
  H        16.9446405469       10.2608664596        4.7501408881
  H        19.3316538496       10.0419285430        5.2682413512
  H         9.7918630458       10.7193980624        7.8525642801
  H        15.3657336493        7.6844245329        6.1673652844
  H        14.0444106530       11.1577091927        7.6799219036
  H        11.9974948823       10.5208681339        6.8659627387
  H        12.3372252198        8.8231712492        7.2714394613
  H        18.0076792276        8.9364209210       10.1032142760
  H        15.2311889215        8.5017342252       10.8910726446
  H         8.3626905106        8.7257088682       10.4927399829
  H         7.3859438511       10.3335599890       10.6796031315
  H         7.5684528078        9.6428886600        9.1527729676
  H        10.1686030024       12.3796068988        9.4926444221
  H         8.2997454445       12.2559551459        9.4131343869
  H         9.2525562112       12.3047752574       10.9955356297
  H        10.3678583997        4.5908046502        6.9629857051
  H        11.2916543231        5.9855458763        6.5019571934
  H        11.8700180913        8.8499333264       11.8975286675
  H        12.1185360087       11.0924682134        9.3226908625
  C        14.2801288432       10.0805600925        5.1330060761
  H        20.1557580362        9.7968734559        7.3827151485
  H         9.1067340614        6.1836194551        9.7304323704
  H        14.7659670592        9.5036327241        4.3005708416
  H        13.2152927890        9.7641320017        4.9951560796
  H        14.4102703634       11.1554694755        5.0418155667
  H        10.0412776324       10.0752145896       10.6781788806
      57
 i =     1103, time =      551.500, E =      -287.9326435948
  C        17.2022080553       10.0269320528        5.8019693850
  C        16.2951592045        9.6982699375        6.7736026469
  C        16.7893541562        9.5002504448        8.0926342611
  C        18.2050043140        9.5216428883        8.3187872288
  C        19.0968437757        9.7376924124        7.2830738932
  C        18.6076188144        9.8978273925        6.0023477645
  C        15.8165829640        9.2300720952        9.1282195621
  C        14.4376679232        9.4486118452        8.9478451496
  C        13.9387020586       10.1093251981        7.6726457274
  C        14.7571679303        9.5431358513        6.4896660407
  C        13.5908222776        9.0175240901        9.9299724830
  C        12.1127654304        9.0939990236        9.9380007440
  C        11.7238375346       10.1759092887        8.9004444161
  C        12.4618259728        9.8943508034        7.6068102335
  C        11.4308725533        7.7597185947        9.6109564222
  C        10.5882430917        7.6449258165        8.4781684166
  C         9.6886373384        8.7059591290        8.1330365976
  C        10.1754618889       10.0659216337        8.6119301543
  N         9.3937042202       10.4295935134        9.9010699674
  C         9.2122653254       11.9664332082        9.9407240669
  O        11.6214641813        9.5440163621       11.2210844487
  O        11.5949098863        6.8027936879       10.4234142815
  C        10.2441789343        6.2475530528        8.2439013245
  O         9.2958802972        5.6648385492        8.9214675268
  O         8.5832517200        8.6251319962        7.5207927363
  O        14.0853107177        8.5856067820       11.0903852167
  O        14.4946512588        8.0435194349        6.5168225673
  O        16.3132577245        8.6589191801       10.2248997599
  O        18.7609885482        9.2304386659        9.5263763530
  N        10.7987085536        5.5266115056        7.3000797510
  C         8.0788699431        9.6864045647       10.0954353562
  H        16.9333432472       10.2671068805        4.7510654298
  H        19.3304147689       10.0532977379        5.2629825745
  H         9.7843261741       10.7086823594        7.8620708269
  H        15.3693525063        7.6861222375        6.1587851629
  H        14.0412507458       11.1606672018        7.6775316718
  H        11.9932394596       10.5390807262        6.8689645812
  H        12.3391554078        8.8198218532        7.2784100956
  H        17.9927189784        8.9249177450       10.1210048429
  H        15.2294505665        8.4953684919       10.8910745924
  H         8.3571817836        8.7265918543       10.4919094483
  H         7.3842090279       10.3291439557       10.6877448556
  H         7.5783147311        9.6408484923        9.1577846408
  H        10.1600688756       12.3774632334        9.4922646562
  H         8.2923081883       12.2339079222        9.4142629521
  H         9.2473387121       12.3107330029       10.9854137811
  H        10.3806808651        4.5916377909        6.9645543205
  H        11.3103366057        5.9793666411        6.5023564915
  H        11.8756556344        8.8397817259       11.8915033552
  H        12.1136534084       11.0910475533        9.3213055892
  C        14.2764334542       10.0789828430        5.1316495686
  H        20.1586613960        9.8046413489        7.3883291980
  H         9.1049739597        6.1757023600        9.7281844048
  H        14.7641964674        9.5183586006        4.3123776583
  H        13.2311114360        9.7731123236        4.9927515989
  H        14.3973104836       11.1412472847        5.0501828637
  H        10.0532875989       10.0835705281       10.6847021342
      57
 i =     1104, time =      552.000, E =      -287.9319202561
  C        17.2019345351       10.0276277021        5.8016222933
  C        16.2956799051        9.6996258866        6.7764240196
  C        16.7891269486        9.4992447640        8.0937647851
  C        18.2083356832        9.5214226905        8.3196835717
  C        19.0961792750        9.7382824263        7.2775047570
  C        18.6051685732        9.8991076391        6.0023986342
  C        15.8159241460        9.2253389489        9.1304150639
  C        14.4353877337        9.4471845384        8.9484130800
  C        13.9347178807       10.1064736834        7.6718629691
  C        14.7553745274        9.5432804177        6.4895255074
  C        13.5887711969        9.0171325690        9.9298510855
  C        12.1140046106        9.0953652663        9.9388025545
  C        11.7252958206       10.1759487672        8.8967435301
  C        12.4620312074        9.8970994336        7.6055827700
  C        11.4333970902        7.7631426292        9.6132620315
  C        10.5874568859        7.6421417591        8.4784826633
  C         9.6895495935        8.7086335933        8.1343028271
  C        10.1768905366       10.0672708180        8.6100910914
  N         9.3931281901       10.4296937024        9.9010440742
  C         9.2074542527       11.9663400173        9.9410233314
  O        11.6162321782        9.5442662144       11.2210841303
  O        11.5978993619        6.8024264637       10.4227271990
  C        10.2477024334        6.2450796641        8.2414940655
  O         9.2930955459        5.6720802756        8.9192981170
  O         8.5868301006        8.6222896264        7.5198409079
  O        14.0883933901        8.5862634240       11.0879231470
  O        14.4957763252        8.0390399566        6.5151243791
  O        16.3147601029        8.6562680767       10.2226252560
  O        18.7631021457        9.2304761818        9.5265089066
  N        10.8000481024        5.5269670883        7.3025364395
  C         8.0826735027        9.6874262220       10.0981880298
  H        16.9212516641       10.2727441496        4.7538916794
  H        19.3308468003       10.0654289394        5.2539826428
  H         9.7766419933       10.7005226383        7.8696546980
  H        15.3694134733        7.6883689276        6.1514690885
  H        14.0402194054       11.1675246630        7.6757402396
  H        11.9890457402       10.5576414938        6.8705206635
  H        12.3403441360        8.8190616424        7.2860941382
  H        17.9790399024        8.9139966488       10.1378267688
  H        15.2268501838        8.4895069962       10.8913806824
  H         8.3505287805        8.7262679293       10.4920078109
  H         7.3843745378       10.3230384715       10.6970079711
  H         7.5876780247        9.6375170550        9.1601705468
  H        10.1488440158       12.3750569899        9.4919511477
  H         8.2852277577       12.2118453876        9.4152680555
  H         9.2409018927       12.3162814386       10.9750099475
  H        10.3951236625        4.5961154792        6.9690376584
  H        11.3284660121        5.9728948033        6.5059524599
  H        11.8809775234        8.8312537109       11.8836851072
  H        12.1075785211       11.0917959808        9.3202576966
  C        14.2727230827       10.0770573751        5.1303151338
  H        20.1629417952        9.8117437184        7.3956205497
  H         9.1031664167        6.1680089877        9.7261794358
  H        14.7630996137        9.5344126591        4.3247093304
  H        13.2467369009        9.7830287244        4.9908578042
  H        14.3844591413       11.1287584775        5.0579613938
  H        10.0643815536       10.0936390309       10.6900853674
      57
 i =     1105, time =      552.500, E =      -287.9308107919
  C        17.2018438537       10.0282292098        5.8007823307
  C        16.2959807654        9.7011495135        6.7792699857
  C        16.7888497069        9.4982419253        8.0948438315
  C        18.2116088517        9.5210446053        8.3208577033
  C        19.0955201359        9.7389026050        7.2717492950
  C        18.6024277819        9.9005597636        6.0027044544
  C        15.8156746569        9.2204132453        9.1327311274
  C        14.4331005474        9.4458981994        8.9487929995
  C        13.9308912476       10.1034283104        7.6711754648
  C        14.7536436940        9.5432333331        6.4893899068
  C        13.5869751647        9.0166234300        9.9302391323
  C        12.1150047242        9.0969360239        9.9393995891
  C        11.7265497891       10.1756758623        8.8930383807
  C        12.4620684664        9.8995762152        7.6040520236
  C        11.4360975233        7.7663320506        9.6158559530
  C        10.5865850347        7.6393542418        8.4787660781
  C         9.6904355068        8.7110773164        8.1354080660
  C        10.1784108307       10.0685540519        8.6085743938
  N         9.3926029468       10.4298799433        9.9011646674
  C         9.2029670552       11.9660678036        9.9413432667
  O        11.6110594275        9.5444122330       11.2212322389
  O        11.6009002253        6.8021803008       10.4219281918
  C        10.2511446492        6.2427662239        8.2390767997
  O         9.2902265424        5.6791663277        8.9170914326
  O         8.5905934885        8.6194624994        7.5189867123
  O        14.0914739615        8.5868672373       11.0853700399
  O        14.4971520703        8.0346752538        6.5132628202
  O        16.3161203741        8.6536669667       10.2203002154
  O        18.7650008734        9.2304700176        9.5267455849
  N        10.8014060612        5.5270827743        7.3044921606
  C         8.0864876403        9.6888456518       10.1010626099
  H        16.9085952735       10.2777091330        4.7586663826
  H        19.3322953180       10.0780967644        5.2420128062
  H         9.7686378210       10.6955588510        7.8746185481
  H        15.3659979333        7.6910744607        6.1454455298
  H        14.0412643216       11.1773674846        7.6745704572
  H        11.9852627912       10.5758679080        6.8709981831
  H        12.3406801673        8.8210185537        7.2942594718
  H        17.9678018733        8.9042748412       10.1524033723
  H        15.2232983766        8.4842251243       10.8920136658
  H         8.3429626472        8.7245614896       10.4931182616
  H         7.3865370004       10.3152908400       10.7071601804
  H         7.5963053192        9.6329783547        9.1597770434
  H        10.1352571558       12.3725862341        9.4914849006
  H         8.2783457917       12.1901564673        9.4159965475
  H         9.2332590172       12.3215099117       10.9650260277
  H        10.4107866845        4.6036623373        6.9762881456
  H        11.3457039341        5.9661067333        6.5130547131
  H        11.8857562975        8.8246867464       11.8740734995
  H        12.1004236092       11.0947858184        9.3195689678
  C        14.2690942795       10.0748089224        5.1291193449
  H        20.1680100989        9.8181057223        7.4043264201
  H         9.1012474430        6.1611466474        9.7250891059
  H        14.7632777826        9.5510198027        4.3364853752
  H        13.2604244099        9.7932077266        4.9893188557
  H        14.3719851499       11.1192200106        5.0650412904
  H        10.0741258723       10.1052907445       10.6939395401
      57
 i =     1106, time =      553.000, E =      -287.9297316508
  C        17.2018938477       10.0287327810        5.7994839022
  C        16.2960565655        9.7028327474        6.7821027055
  C        16.7885343099        9.4972440449        8.0958794473
  C        18.2147819306        9.5205075710        8.3222888993
  C        19.0949295644        9.7395475076        7.2659165401
  C        18.5994884197        9.9022026324        6.0031397183
  C        15.8158303822        9.2153436911        9.1351101949
  C        14.4308237224        9.4447522423        8.9489814522
  C        13.9272860236       10.1003060195        7.6705908236
  C        14.7519845366        9.5429851503        6.4892629705
  C        13.5854598496        9.0160117368        9.9311194419
  C        12.1157405551        9.0987128796        9.9397801399
  C        11.7275838717       10.1751128486        8.8893729161
  C        12.4619012568        9.9018113642        7.6021984149
  C        11.4389313081        7.7692373163        9.6186893339
  C        10.5856632260        7.6366172929        8.4790480229
  C         9.6913106690        8.7132375876        8.1363431406
  C        10.1800137079       10.0697357020        8.6074194882
  N         9.3921711407       10.4301543153        9.9014699784
  C         9.1987878849       11.9655749721        9.9416412240
  O        11.6059960421        9.5444398085       11.2215222168
  O        11.6039018900        6.8020647805       10.4210234990
  C        10.2544514599        6.2406763657        8.2367116259
  O         9.2872960155        5.6860183112        8.9148118429
  O         8.5945069256        8.6166809548        7.5182291278
  O        14.0945337300        8.5874095790       11.0827536943
  O        14.4987474782        8.0304649004        6.5112564967
  O        16.3173388611        8.6511132984       10.2179557127
  O        18.7666319119        9.2303969854        9.5271277248
  N        10.8028353055        5.5269896452        7.3059240386
  C         8.0902798337        9.6906358201       10.1040394870
  H        16.8955928097       10.2819710966        4.7652731299
  H        19.3339428902       10.0910082876        5.2280706658
  H         9.7602679379       10.6941475368        7.8765674403
  H        15.3595175193        7.6940325867        6.1406055556
  H        14.0442589229       11.1890155651        7.6740288891
  H        11.9822242299       10.5930896166        6.8707722849
  H        12.3400555531        8.8256100101        7.3026191094
  H        17.9597771295        8.8962102568       10.1637868166
  H        15.2187367168        8.4795845177       10.8929887126
  H         8.3347111562        8.7214471067       10.4952480813
  H         7.3906850231       10.3060513798       10.7179937629
  H         7.6040839661        9.6273627879        9.1567331443
  H        10.1198074334       12.3702976658        9.4905975217
  H         8.2715366363       12.1691992454        9.4163257904
  H         9.2244480172       12.3265216338       10.9561595793
  H        10.4271360735        4.6133401131        6.9859905113
  H        11.3618423862        5.9590764725        6.5237176302
  H        11.8898245973        8.8202373546       11.8628546579
  H        12.0922722431       11.0999070986        9.3191913751
  C        14.2656471360       10.0722912358        5.1281807007
  H        20.1732041685        9.8236540684        7.4141301150
  H         9.0991793601        6.1556305329        9.7254848822
  H        14.7653554072        9.5673730409        4.3465736134
  H        13.2704030854        9.8029524414        4.9879423586
  H        14.3601189582       11.1135652936        5.0713651150
  H        10.0821748095       10.1183202814       10.6960015663
      57
 i =     1107, time =      553.500, E =      -287.9291341076
  C        17.2020389396       10.0291316012        5.7977838952
  C        16.2959090663        9.7046622492        6.7848778326
  C        16.7881948389        9.4962552636        8.0968774077
  C        18.2178096682        9.5198155184        8.3239429759
  C        19.0944693003        9.7402092020        7.2601347298
  C        18.5964536140        9.9040523035        6.0035695350
  C        15.8163770543        9.2101913261        9.1374894385
  C        14.4285798685        9.4437440918        8.9489814656
  C        13.9239705683       10.0972345155        7.6701160677
  C        14.7504084468        9.5425306401        6.4891488012
  C        13.5842481921        9.0153183465        9.9324592080
  C        12.1161926973        9.1006900188        9.9399375640
  C        11.7283869683       10.1742999268        8.8858017183
  C        12.4615015027        9.9038460423        7.6000190955
  C        11.4418477345        7.7718109935        9.6217014402
  C        10.5847302304        7.6339881547        8.4793558751
  C         9.6921902476        8.7150653944        8.1371016565
  C        10.1816717496       10.0708012511        8.6066345747
  N         9.3918693932       10.4305203449        9.9019861513
  C         9.1948899587       11.9648245434        9.9418809742
  O        11.6010924801        9.5443455082       11.2219349530
  O        11.6068885607        6.8020849935       10.4200244441
  C        10.2575658527        6.2388702043        8.2344628446
  O         9.2843297895        5.6925583130        8.9124411839
  O         8.5985266072        8.6139767113        7.5175650047
  O        14.0975470936        8.5878812028       11.0801112104
  O        14.5005075998        8.0264595772        6.5091388039
  O        16.3184151029        8.6486094226       10.2156281625
  O        18.7679609397        9.2302421563        9.5276795583
  N        10.8043808646        5.5267411656        7.3068400056
  C         8.0940092065        9.6927410003       10.1070743110
  H        16.8824647887       10.2855325098        4.7734252326
  H        19.3349466496       10.1038135337        5.2132626615
  H         9.7516704636       10.6963064454        7.8754709302
  H        15.3507130079        7.6969274545        6.1367093173
  H        14.0490095176       11.2011725843        7.6741061926
  H        11.9802204893       10.6086684941        6.8701847516
  H        12.3383727294        8.8325363712        7.3108281537
  H        17.9554307702        8.8901276975       10.1713215530
  H        15.2131552720        8.4756387743       10.8943085243
  H         8.3260080498        8.7170663567       10.4983197657
  H         7.3966887479       10.2955866395       10.7293153863
  H         7.6110093778        9.6208562626        9.1514458506
  H        10.1031622712       12.3684783473        9.4889891564
  H         8.2647370721       12.1493298059        9.4161749234
  H         9.2145474134       12.3314033427       10.9490427161
  H        10.4434923074        4.6238430331        6.9976497858
  H        11.3767879349        5.9519819546        6.5377141519
  H        11.8930791579        8.8178814910       11.8504107032
  H        12.0832002879       11.1068655256        9.3190121871
  C        14.2624771951       10.0695886734        5.1276065808
  H        20.1778597922        9.8283142127        7.4246582651
  H         9.0969785702        6.1518247182        9.7277179380
  H        14.7698860476        9.5827007277        4.3539129914
  H        13.2751250996        9.8116112680        4.9865309269
  H        14.3490576776       11.1122997988        5.0769168625
  H        10.0882672524       10.1324355461       10.6961378789
      57
 i =     1108, time =      554.000, E =      -287.9292841896
  C        17.2022348885       10.0294216886        5.7957347557
  C        16.2955442512        9.7066448230        6.7875843990
  C        16.7878427052        9.4952681937        8.0978541454
  C        18.2206860079        9.5189676690        8.3257958553
  C        19.0941872784        9.7408863522        7.2544661987
  C        18.5933850700        9.9061451696        6.0038683597
  C        15.8172988413        9.2049560846        9.1398368102
  C        14.4263650382        9.4428557927        8.9488017833
  C        13.9209691413       10.0942970680        7.6697510949
  C        14.7489073537        9.5418622405        6.4890502238
  C        13.5833430851        9.0145596228        9.9342300969
  C        12.1163541917        9.1028816602        9.9398722747
  C        11.7289624510       10.1732807608        8.8823387255
  C        12.4608458813        9.9057565610        7.5974987383
  C        11.4448301934        7.7740443886        9.6248637991
  C        10.5838137180        7.6314896458        8.4797182614
  C         9.6931002547        8.7165421020        8.1376902281
  C        10.1833622514       10.0717717410        8.6061867411
  N         9.3917231176       10.4309877177        9.9027334689
  C         9.1911850534       11.9637770709        9.9420404700
  O        11.5963301014        9.5441359764       11.2224462598
  O        11.6098809345        6.8022431476       10.4189331612
  C        10.2604727146        6.2373776225        8.2323622231
  O         9.2813140345        5.6988038893        8.9099502928
  O         8.6026566839        8.6113450253        7.5169804613
  O        14.1005228230        8.5882788720       11.0774519890
  O        14.5023804478        8.0226652706        6.5069274082
  O        16.3193621714        8.6461283778       10.2133258039
  O        18.7689866551        9.2299952825        9.5284190631
  N        10.8060978735        5.5264066614        7.3072893783
  C         8.0976802525        9.6951088083       10.1101441432
  H        16.8692426469       10.2884765235        4.7827985071
  H        19.3345620881       10.1163171334        5.1984777655
  H         9.7430524247       10.7017532022        7.8716387108
  H        15.3404919556        7.6993922489        6.1333415704
  H        14.0553393647       11.2127411981        7.6747792779
  H        11.9794496540       10.6222490683        6.8695065694
  H        12.3355240993        8.8413942911        7.3186113169
  H        17.9549320155        8.8861534870       10.1747133699
  H        15.2065273228        8.4723777030       10.8959782596
  H         8.3169704827        8.7116533628       10.5022207788
  H         7.4043923040       10.2841209572       10.7411111897
  H         7.6172569822        9.6136042101        9.1444724485
  H        10.0858765783       12.3674131094        9.4863281974
  H         8.2578608040       12.1306240933        9.4155082463
  H         9.2035368706       12.3362693689       10.9440708799
  H        10.4592997081        4.6337134062        7.0107872979
  H        11.3907733874        5.9449940166        6.5547481196
  H        11.8955319590        8.8173879102       11.8371231559
  H        12.0731605063       11.1153110324        9.3188655704
  C        14.2596158116       10.0667689941        5.1274692632
  H        20.1814430656        9.8320804910        7.4356465652
  H         9.0946994495        6.1498506144        9.7318722121
  H        14.7773091455        9.5965809298        4.3577741477
  H        13.2736236357        9.8187851513        4.9849011299
  H        14.3388056069       11.1154076449        5.0817903722
  H        10.0923176224       10.1474687361       10.6943473388
      57
 i =     1109, time =      554.500, E =      -287.9301640706
  C        17.2024391678       10.0295953263        5.7933993351
  C        16.2949704774        9.7087845783        6.7902071229
  C        16.7874909906        9.4942774882        8.0988223916
  C        18.2234003681        9.5179655181        8.3278147046
  C        19.0941225553        9.7415753037        7.2489844970
  C        18.5903381998        9.9085143795        6.0039204689
  C        15.8185768198        9.1996454831        9.1421186342
  C        14.4241797869        9.4420698786        8.9484538549
  C        13.9183102116       10.0915690766        7.6694969629
  C        14.7474766589        9.5409725045        6.4889706711
  C        13.5827481445        9.0137556477        9.9363970689
  C        12.1162201912        9.1052980741        9.9395861225
  C        11.7293124533       10.1721068913        8.8790059071
  C        12.4599183228        9.9076212027        7.5946340820
  C        11.4478581117        7.7759276830        9.6281420989
  C        10.5829425370        7.6291474160        8.4801614048
  C         9.6940662203        8.7176493668        8.1381155930
  C        10.1850480939       10.0726828678        8.6060235908
  N         9.3917520324       10.4315685480        9.9037222190
  C         9.1875844358       11.9623997396        9.9421101549
  O        11.5916898623        9.5438271029       11.2230246440
  O        11.6128955130        6.8025393642       10.4177545932
  C        10.2631534789        6.2362272562        8.2304417962
  O         9.2782337090        5.7047711201        8.9073324410
  O         8.6068960891        8.6087830229        7.5164615764
  O        14.1034619043        8.5885976224       11.0747930404
  O        14.5042989503        8.0190996458        6.5046498136
  O        16.3201898831        8.6436486760       10.2110603004
  O        18.7697148455        9.2296503944        9.5293555333
  N        10.8080286794        5.5260659342        7.3073389000
  C         8.1012927372        9.6976693766       10.1132117177
  H        16.8559446785       10.2909054100        4.7929606764
  H        19.3321723407       10.1283222447        5.1845142719
  H         9.7347740095       10.7099846768        7.8656260227
  H        15.3299594943        7.7009910073        6.1299965201
  H        14.0630610216       11.2227372380        7.6760204787
  H        11.9800530098       10.6335340771        6.8689307303
  H        12.3314001366        8.8516355037        7.3256565225
  H        17.9583295619        8.8843470148       10.1738314807
  H        15.1988752308        8.4697902701       10.8979933136
  H         8.3077181582        8.7055501404       10.5067870683
  H         7.4135692019       10.2719505103       10.7534021260
  H         7.6230425088        9.6057837097        9.1364951968
  H        10.0685576424       12.3674002718        9.4822836840
  H         8.2508893611       12.1131661945        9.4143289162
  H         9.1914167615       12.3411741387       10.9414772048
  H        10.4739555983        4.6413063634        7.0248547528
  H        11.4041462743        5.9383652945        6.5743275619
  H        11.8972541820        8.8183928502       11.8235022280
  H        12.0621070183       11.1248047488        9.3185540839
  C        14.2570668959       10.0639061532        5.1278069738
  H        20.1835138198        9.8349432640        7.4468171382
  H         9.0924666128        6.1496616536        9.7377298272
  H        14.7878321648        9.6087863179        4.3577413071
  H        13.2655797650        9.8242431985        4.9829336026
  H        14.3293422907       11.1224503723        5.0860906705
  H        10.0943102097       10.1632051709       10.6907319947
      57
 i =     1110, time =      555.000, E =      -287.9315190801
  C        17.2026130139       10.0296432252        5.7908280232
  C        16.2941929779        9.7111018584        6.7927502833
  C        16.7871515021        9.4932710366        8.0997995635
  C        18.2259616583        9.5168039320        8.3299756663
  C        19.0943027118        9.7422761825        7.2437231933
  C        18.5873332469        9.9112100962        6.0036235866
  C        15.8202006466        9.1942265054        9.1443208823
  C        14.4220095213        9.4413623723        8.9479482940
  C        13.9160017096       10.0890911445        7.6693534508
  C        14.7461025629        9.5398458135        6.4889133427
  C        13.5824619902        9.0129229717        9.9389379647
  C        12.1157866695        9.1079670697        9.9390799562
  C        11.7294396139       10.1708247353        8.8758019375
  C        12.4587020003        9.9095348088        7.5914078465
  C        11.4509344068        7.7774673929        9.6315257855
  C        10.5821389126        7.6269691228        8.4807132633
  C         9.6951217200        8.7183791826        8.1383883883
  C        10.1866968133       10.0735870699        8.6060792826
  N         9.3919699166       10.4322824869        9.9049608997
  C         9.1839709253       11.9606565654        9.9420939545
  O        11.5871106338        9.5434406692       11.2236378851
  O        11.6159717972        6.8029746114       10.4164863254
  C        10.2656104285        6.2354360734        8.2287148929
  O         9.2750458264        5.7105283505        8.9045763461
  O         8.6112763227        8.6062671970        7.5159898895
  O        14.1063832309        8.5888335377       11.0721352248
  O        14.5062035949        8.0157578291        6.5023204633
  O        16.3209123883        8.6411320334       10.2088261160
  O        18.7701643179        9.2292020369        9.5304988924
  N        10.8102151519        5.5257936920        7.3070671288
  C         8.1048753950        9.7003619812       10.1162574886
  H        16.8424610739       10.2929586070        4.8034826034
  H        19.3272859302       10.1397488572        5.1719263536
  H         9.7272269534       10.7204227974        7.8580946065
  H        15.3202367217        7.7012673298        6.1260822068
  H        14.0720511559       11.2304106026        7.6778089240
  H        11.9821170278       10.6423947376        6.8685634317
  H        12.3258542282        8.8626777214        7.3316842714
  H        17.9655958151        8.8846879479       10.1686910706
  H        15.1902144005        8.4678401155       10.9003547652
  H         8.2983004533        8.6991204306       10.5118571827
  H         7.4240152982       10.2593236421       10.7663503148
  H         7.6286423235        9.5975308754        9.1281899493
  H        10.0516587313       12.3687306478        9.4765169451
  H         8.2438023310       12.0968917674        9.4126646418
  H         9.1781030754       12.3461427676       10.9412790472
  H        10.4870206823        4.6450451422        7.0394335137
  H        11.4174909222        5.9323584480        6.5959661799
  H        11.8983900913        8.8204226774       11.8100442717
  H        12.0499117600       11.1349381055        9.3178623949
  C        14.2547812333       10.0610451092        5.1286195921
  H        20.1837648579        9.8369182500        7.4579844651
  H         9.0904438034        6.1510703506        9.7448564524
  H        14.8014560566        9.6194250185        4.3537902685
  H        13.2513377702        9.8279806944        4.9805732481
  H        14.3205482652       11.1327046331        5.0899625499
  H        10.0943264508       10.1795251308       10.6854700628
      57
 i =     1111, time =      555.500, E =      -287.9330087210
  C        17.2027162818       10.0295529476        5.7881204018
  C        16.2932317291        9.7135746871        6.7951717263
  C        16.7868437569        9.4922558205        8.1007824856
  C        18.2283304779        9.5154996766        8.3322096284
  C        19.0947400535        9.7429749020        7.2388120000
  C        18.5844335119        9.9142321275        6.0028952247
  C        15.8221294941        9.1887650703        9.1463908737
  C        14.4198808621        9.4407216371        8.9473065972
  C        13.9140933101       10.0869349455        7.6693237198
  C        14.7447982361        9.5384850051        6.4888827276
  C        13.5824879374        9.0120961518        9.9417807508
  C        12.1150590712        9.1108669896        9.9383647458
  C        11.7293406792       10.1695052656        8.8727848573
  C        12.4572081055        9.9115563474        7.5878679614
  C        11.4540064073        7.7786437753        9.6349412862
  C        10.5814401178        7.6250026674        8.4813907002
  C         9.6962821743        8.7187113823        8.1385147426
  C        10.1882424920       10.0745233849        8.6062827453
  N         9.3923798024       10.4331394566        9.9064257389
  C         9.1802977228       11.9585527630        9.9420068354
  O        11.5826089153        9.5430120174       11.2242396801
  O        11.6190933449        6.8035410067       10.4151508055
  C        10.2678007246        6.2350331645        8.2272233881
  O         9.2717624607        5.7160409024        8.9017321668
  O         8.6157489238        8.6038196436        7.5155551870
  O        14.1092471852        8.5889767161       11.0695330044
  O        14.5080022863        8.0126959841        6.4999962890
  O        16.3215287591        8.6385878150       10.2066586409
  O        18.7703533585        9.2286563794        9.5318312626
  N        10.8126386183        5.5256491625        7.3065595084
  C         8.1083932778        9.7030710398       10.1192051327
  H        16.8289091256       10.2947497820        4.8136977138
  H        19.3196440064       10.1503386153        5.1613500652
  H         9.7209811028       10.7322428021        7.8499024910
  H        15.3125745247        7.6997802732        6.1210800840
  H        14.0820338397       11.2350316030        7.6800900058
  H        11.9856322549       10.6486260090        6.8684341936
  H        12.3188367015        8.8736637772        7.3362928277
  H        17.9764649586        8.8870811940       10.1595569242
  H        15.1807792271        8.4665198119       10.9030113546
  H         8.2889482417        8.6928771418       10.5171605989
  H         7.4353061457       10.2467474716       10.7799198498
  H         7.6342189173        9.5891460439        9.1203819117
  H        10.0358565325       12.3716383066        9.4688493028
  H         8.2367473591       12.0820228321        9.4105995594
  H         9.1637645684       12.3510379346       10.9432999042
  H        10.4979620757        4.6435529603        7.0539490598
  H        11.4312736071        5.9273891511        6.6186742881
  H        11.8991124795        8.8228814336       11.7975496866
  H        12.0366818188       11.1451089805        9.3165875325
  C        14.2527246468       10.0582706772        5.1298526464
  H        20.1820100628        9.8379895900        7.4687716509
  H         9.0888682607        6.1537723256        9.7524948887
  H        14.8176329903        9.6286313789        4.3463588569
  H        13.2321389575        9.8300735848        4.9778846267
  H        14.3124514794       11.1450428749        5.0934780533
  H        10.0925427072       10.1959866539       10.6789472003
      57
 i =     1112, time =      556.000, E =      -287.9343498498
  C        17.2027124351       10.0293142319        5.7853682154
  C        16.2921081380        9.7161854264        6.7974411971
  C        16.7865865271        9.4912362910        8.1017683303
  C        18.2304792817        9.5140692146        8.3344484856
  C        19.0954287329        9.7436586873        7.2343513909
  C        18.5816781134        9.9175803742        6.0016780846
  C        15.8243205832        9.1833093277        9.1482881815
  C        14.4178136749        9.4401315688        8.9465529715
  C        13.9126164303       10.0851419732        7.6694083995
  C        14.7435724775        9.5368919637        6.4888823548
  C        13.5828204343        9.0113092880        9.9448525380
  C        12.1140494387        9.1139792059        9.9374554693
  C        11.7290134638       10.1682142556        8.8699966430
  C        12.4554554101        9.9137421754        7.5840632526
  C        11.4570330148        7.7794527911        9.6383253059
  C        10.5808782945        7.6232837173        8.4822085560
  C         9.6975651324        8.7186385038        8.1385055715
  C        10.1896283621       10.0755306268        8.6065628571
  N         9.3929737133       10.4341515731        9.9080819690
  C         9.1765178864       11.9561069986        9.9418714474
  O        11.5781804991        9.5425792246       11.2247866319
  O        11.6222534238        6.8042278463       10.4137691258
  C        10.2696966766        6.2350336012        8.2259928493
  O         9.2683854410        5.7212969291        8.8988473146
  O         8.6202781297        8.6014526586        7.5151446974
  O        14.1120199446        8.5890185464       11.0670352326
  O        14.5096267405        8.0099486631        6.4977200188
  O        16.3220414004        8.6360188848       10.2045841979
  O        18.7703180459        9.2280256677        9.5333253519
  N        10.8152583654        5.5256486253        7.3058972576
  C         8.1118266686        9.7056902023       10.1219944253
  H        16.8153545620       10.2964060124        4.8229832131
  H        19.3091758364       10.1599268037        5.1531778233
  H         9.7165390714       10.7446406271        7.8418726717
  H        15.3078960609        7.6962265250        6.1145787828
  H        14.0927592351       11.2361301541        7.6828042071
  H        11.9905046627       10.6522064151        6.8684803705
  H        12.3103149556        8.8837675517        7.3391389978
  H        17.9904617753        8.8912983729       10.1469546614
  H        15.1708613693        8.4657926289       10.9059041619
  H         8.2798737078        8.6872980443       10.5224396196
  H         7.4470294396       10.2346878965       10.7941246445
  H         7.6399192719        9.5809098116        9.1138014793
  H        10.0215873420       12.3762609899        9.4592193123
  H         8.2298707416       12.0686870250        9.4082386023
  H         9.1485601158       12.3556751500       10.9471381636
  H        10.5065818223        4.6361552986        7.0680696508
  H        11.4460760404        5.9238338341        6.6414741647
  H        11.8996340905        8.8251437407       11.7867555412
  H        12.0225260638       11.1547745959        9.3145527566
  C        14.2508363642       10.0556429037        5.1314142276
  H        20.1782444804        9.8381748141        7.4788702873
  H         9.0879675799        6.1574058194        9.7598182505
  H        14.8355492071        9.6367633013        4.3362657210
  H        13.2097114570        9.8307373058        4.9749888617
  H        14.3050325335       11.1582427725        5.0967222417
  H        10.0892815002       10.2121820716       10.6716738913
      57
 i =     1113, time =      556.500, E =      -287.9352211613
  C        17.2025671764       10.0289184570        5.7826419420
  C        16.2908397550        9.7189281634        6.7995447451
  C        16.7863971360        9.4902120069        8.1027568014
  C        18.2323954084        9.5125236594        8.3366329420
  C        19.0963485378        9.7443180201        7.2304028248
  C        18.5790775646        9.9212649182        5.9999353545
  C        15.8267387473        9.1778767264        9.1499875037
  C        14.4158170933        9.4395715409        8.9457103300
  C        13.9115844340       10.0837230684        7.6696067268
  C        14.7424277474        9.5350617716        6.4889146620
  C        13.5834490443        9.0105934724        9.9480915364
  C        12.1127705926        9.1172972882        9.9363664987
  C        11.7284532237       10.1670057318        8.8674572337
  C        12.4534623823        9.9161438076        7.5800295118
  C        11.4599917036        7.7799039715        9.6416332294
  C        10.5804798743        7.6218336290        8.4831826817
  C         9.6989936936        8.7181610050        8.1383746264
  C        10.1908129367       10.0766451738        8.6068566430
  N         9.3937356927       10.4353361819        9.9098907671
  C         9.1725815514       11.9533428640        9.9417107620
  O        11.5737958622        9.5421765510       11.2252441294
  O        11.6254622567        6.8050254869       10.4123570087
  C        10.2712870981        6.2354425960        8.2250333899
  O         9.2649003714        5.7263129783        8.8959533751
  O         8.6248516554        8.5991649604        7.5147431930
  O        14.1146792563        8.5889508246       11.0646790336
  O        14.5110476092        8.0075211919        6.4955087503
  O        16.3224561511        8.6334155738       10.2026160444
  O        18.7701126539        9.2273266462        9.5349465550
  N        10.8180228177        5.5257567133        7.3051429652
  C         8.1151765865        9.7081354478       10.1245910743
  H        16.8017967681       10.2980524442        4.8308376746
  H        19.2959439633       10.1684602638        5.1475543565
  H         9.7142955527       10.7569401758        7.8346976678
  H        15.3066129042        7.6904889760        6.1063482172
  H        14.1040464094       11.2334678566        7.6859006053
  H        11.9965845510       10.6532820852        6.8685500379
  H        12.3002499096        8.8923100270        7.3399550116
  H        18.0069072306        8.8969841469       10.1316384750
  H        15.1607823269        8.4655984124       10.9089766362
  H         8.2712511497        8.6827737785       10.5274823148
  H         7.4588546508       10.2235099666       10.8090381426
  H         7.6458688120        9.5730516967        9.1090260324
  H        10.0089724550       12.3826375657        9.4476732549
  H         8.2232847808       12.0569063900        9.4056866258
  H         9.1325952863       12.3598499471       10.9522540675
  H        10.5130576015        4.6230001731        7.0817623495
  H        11.4625451310        5.9219780011        6.6635733447
  H        11.9001669564        8.8266521466       11.7782453165
  H        12.0075162281       11.1635089878        9.3116124732
  C        14.2490422399       10.0531945409        5.1331983549
  H        20.1726157979        9.8375152624        7.4880711501
  H         9.0879338078        6.1616291581        9.7660591868
  H        14.8542990186        9.6443088434        4.3245082465
  H        13.1858823614        9.8302439039        4.9720244047
  H        14.2982255942       11.1711714647        5.0997912796
  H        10.0849850473       10.2277857146       10.6642454407
      57
 i =     1114, time =      557.000, E =      -287.9351651832
  C        17.2022453218       10.0283578976        5.7799881850
  C        16.2894381439        9.7218087054        6.8014804552
  C        16.7862918734        9.4891783270        8.1037495189
  C        18.2340767426        9.5108675401        8.3387127364
  C        19.0974682573        9.7449463146        7.2269967202
  C        18.5766188440        9.9253077880        5.9976454850
  C        15.8293588476        9.1724582814        9.1514740327
  C        14.4138921501        9.4390174808        8.9447991966
  C        13.9109998992       10.0826657992        7.6699179913
  C        14.7413622277        9.5329802250        6.4889811230
  C        13.5843626479        9.0099778218        9.9514486704
  C        12.1112325713        9.1208276703        9.9351095656
  C        11.7276492407       10.1659219619        8.8651692861
  C        12.4512435065        9.9188015433        7.5757870558
  C        11.4628756515        7.7800145209        9.6448362770
  C        10.5802681711        7.6206645531        8.4843314296
  C         9.7005967060        8.7172812440        8.1381362634
  C        10.1917681193       10.0778993460        8.6071127743
  N         9.3946451187       10.4367166418        9.9118120973
  C         9.1684395329       11.9502851129        9.9415419045
  O        11.5694100130        9.5418293732       11.2255890630
  O        11.6287450412        6.8059260860       10.4109252914
  C        10.2725709632        6.2362611940        8.2243437202
  O         9.2612796321        5.7311237760        8.8930637890
  O         8.6294774470        8.5969450855        7.5143340722
  O        14.1172110805        8.5887643263       11.0624925608
  O        14.5122765481        8.0053942660        6.4933528711
  O        16.3227808847        8.6307568620       10.2007579697
  O        18.7698113187        9.2265826335        9.5366500227
  N        10.8208807793        5.5258938783        7.3043339965
  C         8.1184591791        9.7103461439       10.1269853611
  H        16.7881975732       10.2997948499        4.8369067933
  H        19.2801062771       10.1759783111        5.1444174546
  H         9.7145498371       10.7686195090        7.8289209979
  H        15.3085800166        7.6826495892        6.0963797739
  H        14.1157902889       11.2269807015        7.6893423186
  H        12.0036852984       10.6521265453        6.8684038659
  H        12.2885925481        8.8988205393        7.3385385329
  H        18.0248654467        8.9036459308       10.1145997710
  H        15.1508961478        8.4658626356       10.9121775967
  H         8.2632290783        8.6795973837       10.5321289399
  H         7.4705565470       10.2134722844       10.8247623154
  H         7.6521601525        9.5657529289        9.1064819754
  H         9.9978396174       12.3907153684        9.4343578287
  H         8.2170626082       12.0466333700        9.4030373296
  H         9.1159234153       12.3633499942       10.9580515227
  H        10.5178720783        4.6049616933        7.0952347077
  H        11.4812886625        5.9219806952        6.6844660537
  H        11.9008770461        8.8270000731       11.7724139888
  H        11.9916854862       11.1710048601        9.3076495417
  C        14.2472682152       10.0509394017        5.1351024543
  H        20.1653957501        9.8360622739        7.4962526942
  H         9.0889165862        6.1661668707        9.7705765009
  H        14.8730039090        9.6517842561        4.3120955924
  H        13.1623260957        9.8288535175        4.9691214460
  H        14.2919392573       11.1828639522        5.1027850172
  H        10.0801854992       10.2425424331       10.6573204953
      57
 i =     1115, time =      557.500, E =      -287.9337863800
  C        17.2017158233       10.0276386889        5.7774852970
  C        16.2879390840        9.7247812369        6.8032153231
  C        16.7862880868        9.4881491367        8.1047283208
  C        18.2354939220        9.5091347926        8.3406017978
  C        19.0987222528        9.7455263554        7.2242080133
  C        18.5743206576        9.9296540899        5.9948523588
  C        15.8321093760        9.1671386946        9.1527091485
  C        14.4120750403        9.4384544223        8.9438568647
  C        13.9108686385       10.0819591342        7.6703346805
  C        14.7403935839        9.5306694859        6.4890807503
  C        13.5855303359        9.0095026945        9.9548153430
  C        12.1094753558        9.1245121134        9.9337206690
  C        11.7266020398       10.1650165263        8.8631686339
  C        12.4488560537        9.9216807566        7.5714324154
  C        11.4656297013        7.7798055321        9.6478503621
  C        10.5802685616        7.6198057471        8.4856509372
  C         9.7023734709        8.7160213602        8.1378100906
  C        10.1924581896       10.0792932230        8.6072870524
  N         9.3956592740       10.4382912794        9.9137659554
  C         9.1641333984       11.9470240870        9.9413759236
  O        11.5650632978        9.5415576526       11.2258050514
  O        11.6320694143        6.8069031193       10.4095114822
  C        10.2735285071        6.2374693902        8.2239277540
  O         9.2575629143        5.7356746762        8.8902360142
  O         8.6340823310        8.5948207020        7.5139084054
  O        14.1195542048        8.5884527115       11.0605429700
  O        14.5133359940        8.0035724011        6.4912642384
  O        16.3230184316        8.6280687114       10.1990459335
  O        18.7695182432        9.2258418718        9.5383403136
  N        10.8237329613        5.5259531283        7.3034998380
  C         8.1216315319        9.7122391083       10.1291412129
  H        16.7747992768       10.3016689484        4.8408810140
  H        19.2622534973       10.1824477149        5.1435692101
  H         9.7174986662       10.7790662761        7.8250547665
  H        15.3131042446        7.6731466292        6.0850963073
  H        14.1277078631       11.2169102240        7.6930328803
  H        12.0114354583       10.6491559542        6.8677222503
  H        12.2755501773        8.9029571823        7.3347936511
  H        18.0426751499        8.9104834240       10.0974670235
  H        15.1417969262        8.4664950003       10.9153928012
  H         8.2561067270        8.6780206228       10.5361768314
  H         7.4817794911       10.2049332658       10.8410561354
  H         7.6587104940        9.5593034676        9.1064937181
  H         9.9880020927       12.4001799176        9.4198008903
  H         8.2113658067       12.0379832929        9.4004235785
  H         9.0989111453       12.3658981364       10.9638133533
  H        10.5216048831        4.5838035384        7.1085490346
  H        11.5023539438        5.9238269405        6.7035562308
  H        11.9018324081        8.8259918613       11.7695510181
  H        11.9753769670       11.1769195748        9.3026656852
  C        14.2454844138       10.0489256256        5.1369971674
  H        20.1571242400        9.8339052562        7.5032024546
  H         9.0909922006        6.1707341813        9.7728051148
  H        14.8904924968        9.6595107491        4.3002051570
  H        13.1409241648        9.8268146022        4.9664481468
  H        14.2861991542       11.1923100547        5.1057406509
  H        10.0755756263       10.2559499841       10.6517344268
      57
 i =     1116, time =      558.000, E =      -287.9310948382
  C        17.2009420157       10.0267644869        5.7751563293
  C        16.2863578524        9.7278393899        6.8047472923
  C        16.7863994478        9.4871239407        8.1056871675
  C        18.2366457643        9.5073357296        8.3422485479
  C        19.1000477130        9.7460511315        7.2220437150
  C        18.5721550321        9.9342984320        5.9915954432
  C        15.8349552845        9.1619245135        9.1536776387
  C        14.4103754326        9.4378591291        8.9429082488
  C        13.9111787549       10.0815584501        7.6708517421
  C        14.7395244471        9.5281231049        6.4892119921
  C        13.5869296212        9.0091987030        9.9581317253
  C        12.1075206707        9.1283392056        9.9322205546
  C        11.7252994550       10.1643179306        8.8614499141
  C        12.4463283186        9.9247529193        7.5670025224
  C        11.4682428214        7.7793065071        9.6506394711
  C        10.5805005145        7.6192644877        8.4871504974
  C         9.7043428171        8.7143969310        8.1374133607
  C        10.1928715885       10.0808336144        8.6073517483
  N         9.3967465007       10.4400746012        9.9156988653
  C         9.1596614376       11.9436156371        9.9412107284
  O        11.5607440725        9.5413617275       11.2258954658
  O        11.6354492027        6.8079406153       10.4081339152
  C        10.2741634483        6.2390504266        8.2237711458
  O         9.2537433178        5.7399761924        8.8874774778
  O         8.6386565302        8.5927873487        7.5134523702
  O        14.1216832563        8.5880075130       11.0588644192
  O        14.5142889971        8.0020185359        6.4892116886
  O        16.3231777456        8.6253394492       10.1974890266
  O        18.7693556164        9.2251525100        9.5399276404
  N        10.8265373165        5.5258301713        7.3026398453
  C         8.1246956625        9.7137829469       10.1310749947
  H        16.7617046776       10.3036867640        4.8427179837
  H        19.2429056286       10.1880088548        5.1445632120
  H         9.7232295076       10.7879625325        7.8233809828
  H        15.3191552471        7.6624768663        6.0729768269
  H        14.1397164646       11.2036172832        7.6969260938
  H        12.0195145786       10.6448838946        6.8661174668
  H        12.2612337451        8.9047648794        7.3287062488
  H        18.0585427252        8.9166200356       10.0819086061
  H        15.1339740576        8.4674004356       10.9185517030
  H         8.2500692662        8.6781339331       10.5395377099
  H         7.4924267420       10.1980132502       10.8578160112
  H         7.6654581875        9.5538596774        9.1091813772
  H         9.9789607164       12.4107267825        9.4044639915
  H         8.2062357619       12.0309018211        9.3979258473
  H         9.0817037756       12.3672903098       10.9689445269
  H        10.5249677673        4.5612990738        7.1219632165
  H        11.5257295599        5.9272909268        6.7208664798
  H        11.9029990406        8.8237025013       11.7696124332
  H        11.9587409472       11.1811306369        9.2966625401
  C        14.2436502136       10.0471640069        5.1387950954
  H        20.1483623629        9.8311255491        7.5088853401
  H         9.0941833091        6.1751956129        9.7724501786
  H        14.9059698862        9.6678168104        4.2897011388
  H        13.1229221648        9.8243095073        4.9641064320
  H        14.2809467057       11.1988709498        5.1087279574
  H        10.0717868004       10.2677531430       10.6481965833
      57
 i =     1117, time =      558.500, E =      -287.9277808378
  C        17.1998903632       10.0257496098        5.7730231106
  C        16.2847188999        9.7309554840        6.8060665947
  C        16.7866365247        9.4861092504        8.1066120158
  C        18.2375264264        9.5054916882        8.3435966544
  C        19.1013638138        9.7465117993        7.2205084683
  C        18.5700979399        9.9391978837        5.9879611312
  C        15.8378433918        9.1568564376        9.1543581602
  C        14.4088158678        9.4372123044        8.9419840613
  C        13.9119087636       10.0814048812        7.6714589822
  C        14.7387635957        9.5253519156        6.4893711383
  C        13.5885259773        9.0090970103        9.9613193640
  C        12.1054051830        9.1322697005        9.9306412944
  C        11.7237362829       10.1638496695        8.8600114311
  C        12.4437049996        9.9279413074        7.5625621564
  C        11.4706893617        7.7785548595        9.6531513473
  C        10.5809798455        7.6190472174        8.4888269850
  C         9.7065072799        8.7124384463        8.1369660656
  C        10.1930033078       10.0825068065        8.6072913561
  N         9.3978724182       10.4420651674        9.9175510954
  C         9.1550613931       11.9401417412        9.9410351787
  O        11.5564793347        9.5412295887       11.2258762766
  O        11.6388754203        6.8090146579       10.4068209371
  C        10.2744797101        6.2409703836        8.2238539591
  O         9.2498432195        5.7440078182        8.8848039298
  O         8.6431605823        8.5908534401        7.5129562408
  O        14.1235602829        8.5874232980       11.0575000151
  O        14.5152015179        8.0007009588        6.4871718167
  O        16.3232679469        8.6225753368       10.1961070732
  O        18.7694565618        9.2245721672        9.5413035319
  N        10.8292583256        5.5254421056        7.3017463024
  C         8.1276314857        9.7149559686       10.1328079697
  H        16.7491615680       10.3057978055        4.8425306893
  H        19.2228451279       10.1928274582        5.1467560432
  H         9.7316921114       10.7950578357        7.8240513635
  H        15.3255195522        7.6512889013        6.0606759428
  H        14.1516944727       11.1877483365        7.7009542576
  H        12.0275212298       10.6399280741        6.8631693451
  H        12.2459163800        8.9045521901        7.3203934694
  H        18.0703707308        8.9210604959       10.0697990985
  H        15.1279665306        8.4684787586       10.9215647315
  H         8.2453391823        8.6799134915       10.5421507304
  H         7.5024237509       10.1927881166       10.8747388581
  H         7.6722303747        9.5495824755        9.1144865287
  H         9.9702044917       12.4219172705        9.3889832491
  H         8.2017134089       12.0253654666        9.3956214173
  H         9.0645627042       12.3673499389       10.9728996124
  H        10.5286075171        4.5393364713        7.1355927555
  H        11.5509192691        5.9319329307        6.7365906152
  H        11.9042258702        8.8204657788       11.7723317107
  H        11.9420629350       11.1836018993        9.2897339818
  C        14.2417504426       10.0456724791        5.1404158775
  H        20.1398127677        9.8278279659        7.5132816277
  H         9.0984276729        6.1794778537        9.7694327021
  H        14.9186833926        9.6768688649        4.2813410502
  H        13.1093742214        9.8214863680        4.9621853406
  H        14.2761649747       11.2020734605        5.1117876613
  H        10.0693961620       10.2776714820       10.6473228523
      57
 i =     1118, time =      559.000, E =      -287.9250734323
  C        17.1985238569       10.0246092333        5.7710819583
  C        16.2830380905        9.7341143112        6.8071729880
  C        16.7870068776        9.4851071109        8.1074918666
  C        18.2381391372        9.5036144996        8.3446068047
  C        19.1025911422        9.7469042844        7.2195796230
  C        18.5681064443        9.9443230624        5.9840452477
  C        15.8407338938        9.1519516472        9.1547337378
  C        14.4074125608        9.4364924294        8.9411095943
  C        13.9130298078       10.0814207427        7.6721464482
  C        14.7381157712        9.5223568190        6.4895538485
  C        13.5902886413        9.0092244126        9.9643203493
  C        12.1031587085        9.1362789367        9.9290093943
  C        11.7219013301       10.1636215535        8.8588355119
  C        12.4410173426        9.9311625473        7.5581528326
  C        11.4729586911        7.7775904273        9.6553499281
  C        10.5817203932        7.6191523283        8.4906806677
  C         9.7088733891        8.7101741457        8.1364861645
  C        10.1928598762       10.0842954199        8.6071037925
  N         9.3990181673       10.4442632786        9.9192855223
  C         9.1503562345       11.9366684492        9.9408292245
  O        11.5522849761        9.5411378036       11.2257741843
  O        11.6423534554        6.8101041557       10.4055949437
  C        10.2744886572        6.2431954265        8.2241489449
  O         9.2458716108        5.7477682081        8.8822077599
  O         8.6475784826        8.5890169727        7.5124096580
  O        14.1251622536        8.5866930128       11.0564808888
  O        14.5161411689        7.9995804354        6.4851123475
  O        16.3233004062        8.6197702616       10.1949132310
  O        18.7699363099        9.2241487032        9.5423797200
  N        10.8318985390        5.5247371724        7.3008025354
  C         8.1304325654        9.7157638256       10.1343872100
  H        16.7374079380       10.3079171593        4.8405871857
  H        19.2028856548       10.1971527485        5.1493351797
  H         9.7427572524       10.8002744420        7.8270622349
  H        15.3310570084        7.6401871242        6.0487944026
  H        14.1636210597       11.1700906328        7.7050723503
  H        12.0350899541       10.6349193965        6.8584504691
  H        12.2298716385        8.9028647983        7.3100322207
  H        18.0763669948        8.9229536378       10.0626929427
  H        15.1242110392        8.4696422565       10.9243660301
  H         8.2420995954        8.6832203899       10.5440223570
  H         7.5118266344       10.1892162888       10.8915131293
  H         7.6788200624        9.5465697368        9.1221958512
  H         9.9611832566       12.4333322809        9.3739500972
  H         8.1977785311       12.0213000574        9.3935529500
  H         9.0476645772       12.3659596463       10.9752727552
  H        10.5330802851        4.5194695507        7.1495358756
  H        11.5772468582        5.9371849056        6.7512072694
  H        11.9052813082        8.8167920781       11.7772612169
  H        11.9255709742       11.1844360026        9.2819995129
  C        14.2397734932       10.0444547785        5.1418079616
  H        20.1321734657        9.8241062825        7.5164446747
  H         9.1036151833        6.1836191129        9.7638959615
  H        14.9281215939        9.6867656061        4.2756391148
  H        13.1009356326        9.8184352925        4.9607326027
  H        14.2718177660       11.2016969314        5.1149655517
  H        10.0687876067       10.2855548357       10.6494896932
      57
 i =     1119, time =      559.500, E =      -287.9240869694
  C        17.1968056241       10.0233612734        5.7693170346
  C        16.2813285037        9.7373015480        6.8080686482
  C        16.7875147832        9.4841190790        8.1083151817
  C        18.2384902766        9.5017129306        8.3452505434
  C        19.1036521633        9.7472274621        7.2192204632
  C        18.5661305272        9.9496422356        5.9799591440
  C        15.8435899578        9.1472248433        9.1547864812
  C        14.4061825103        9.4356781837        8.9403079324
  C        13.9145063923       10.0815136958        7.6729027459
  C        14.7375853268        9.5191381025        6.4897549566
  C        13.5921866215        9.0096045457        9.9670854947
  C        12.1008107609        9.1403427310        9.9273507169
  C        11.7197822681       10.1636334275        8.8578968582
  C        12.4382905840        9.9343264217        7.5538072698
  C        11.4750445201        7.7764552300        9.6572040699
  C        10.5827340527        7.6195733494        8.4927100492
  C         9.7114441455        8.7076350083        8.1359904234
  C        10.1924562250       10.0861730175        8.6067997811
  N         9.4001807752       10.4466641391        9.9208850210
  C         9.1455668521       11.9332552015        9.9405669123
  O        11.5481799126        9.5410575487       11.2256214430
  O        11.6458900849        6.8111874852       10.4044773714
  C        10.2742062361        6.2456872875        8.2246236962
  O         9.2418373573        5.7512584151        8.8796686352
  O         8.6518987444        8.5872730599        7.5118033305
  O        14.1264746985        8.5858090217       11.0558329455
  O        14.5171652403        7.9986208987        6.4830046338
  O        16.3232875603        8.6169162292       10.1939208169
  O        18.7708608466        9.2239088929        9.5431063766
  N        10.8344815408        5.5236956166        7.2997935644
  C         8.1330957490        9.7162302530       10.1358748907
  H        16.7267068694       10.3099290918        4.8372540871
  H        19.1839032636       10.2012786479        5.1513665357
  H         9.7562073715       10.8036685020        7.8322690765
  H        15.3348073691        7.6297112847        6.0378543771
  H        14.1755337918       11.1515935325        7.7092446679
  H        12.0418926652       10.6304571279        6.8515789860
  H        12.2134096297        8.9003898010        7.2978571936
  H        18.0754962732        8.9217982093       10.0614852431
  H        15.1230266497        8.4708212875       10.9269036103
  H         8.2405176763        8.6878139692       10.5452089216
  H         7.5207557415       10.1871885091       10.9077723007
  H         7.6849643296        9.5448796344        9.1319470045
  H         9.9514024493       12.4445698032        9.3599235868
  H         8.1943725889       12.0186156423        9.3917375776
  H         9.0311634996       12.3630580651       10.9757902775
  H        10.5388158175        4.5029094462        7.1638233775
  H        11.6038623423        5.9424112154        6.7652995589
  H        11.9058878857        8.8132864525       11.7838510284
  H        11.9094924007       11.1838478904        9.2736195033
  C        14.2377165865       10.0435072223        5.1429406094
  H        20.1261123911        9.8200460750        7.5184582511
  H         9.1095860015        6.1877492004        9.7561902922
  H        14.9339480367        9.6975190032        4.2729172877
  H        13.0979657568        9.8152008030        4.9597657297
  H        14.2678705094       11.1977331360        5.1183026743
  H        10.0701062290       10.2913395006       10.6547876011
      57
 i =     1120, time =      560.000, E =      -287.9251283269
  C        17.1946964945       10.0220223570        5.7677009998
  C        16.2795965898        9.7405105111        6.8087591342
  C        16.7881623170        9.4831441432        8.1090716515
  C        18.2385892688        9.4997882623        8.3455118732
  C        19.1044793373        9.7474840242        7.2193838506
  C        18.5641138201        9.9551351102        5.9758124577
  C        15.8463837055        9.1426789978        9.1544966619
  C        14.4051415078        9.4347468283        8.9395977294
  C        13.9163011709       10.0815803235        7.6737168172
  C        14.7371752773        9.5156885833        6.4899691033
  C        13.5941940535        9.0102584975        9.9695814385
  C        12.0983847564        9.1444463564        9.9256863087
  C        11.7173611025       10.1638763864        8.8571620767
  C        12.4355363587        9.9373545737        7.5495371420
  C        11.4769487601        7.7751896371        9.6586909611
  C        10.5840335005        7.6203006072        8.4949164747
  C         9.7142246529        8.7048484186        8.1354929558
  C        10.1918136696       10.0881080020        8.6064021560
  N         9.4013770094       10.4492633208        9.9223572300
  C         9.1406989506       11.9299451375        9.9402177654
  O        11.5441746762        9.5409595318       11.2254510284
  O        11.6495011524        6.8122456031       10.4034861298
  C        10.2736503720        6.2484106541        8.2252430824
  O         9.2377402127        5.7544886896        8.8771488086
  O         8.6561232739        8.5856099908        7.5111275873
  O        14.1274962542        8.5847616602       11.0555755606
  O        14.5183186765        7.9977902216        6.4808218374
  O        16.3232426059        8.6139973422       10.1931416605
  O        18.7722261671        9.2238477081        9.5434900533
  N        10.8370489502        5.5223229052        7.2987098658
  C         8.1356285640        9.7163945817       10.1373479311
  H        16.7173032280       10.3117043819        4.8329398266
  H        19.1667275578       10.2055265277        5.1518783984
  H         9.7717726346       10.8054363702        7.8394007080
  H        15.3360629671        7.6202777513        6.0282345674
  H        14.1875528591       11.1332900872        7.7134538821
  H        12.0476854645       10.6270371166        6.8422579723
  H        12.1968212657        8.8978621669        7.2841110491
  H        18.0678434695        8.9176029150       10.0661398698
  H        15.1245655502        8.4719730612       10.9291482555
  H         8.2407419315        8.6933773116       10.5458127997
  H         7.5293866675       10.1865467978       10.9231554140
  H         7.6903627175        9.5445302152        9.1432673188
  H         9.9404385332       12.4552962143        9.3473684371
  H         8.1913953590       12.0172054090        9.3901641671
  H         9.0151558126       12.3586336688       10.9743151634
  H        10.5461318490        4.4904692178        7.1784597056
  H        11.6299252833        5.9469905941        6.7794800781
  H        11.9057638700        8.8105545387       11.7915367882
  H        11.8940165271       11.1821519315        9.2647696022
  C        14.2355803629       10.0428163170        5.1438049035
  H        20.1221925318        9.8157098595        7.5194177773
  H         9.1161555501        6.1920890252        9.7468294867
  H        14.9360013829        9.7090900833        4.2733138040
  H        13.1005521430        9.8117767959        4.9592712821
  H        14.2642816132       11.1903675280        5.1218446302
  H        10.0732428600       10.2950549062       10.6630158890
      57
 i =     1121, time =      560.500, E =      -287.9276522711
  C        17.1921632522       10.0206116424        5.7662060537
  C        16.2778491146        9.7437293216        6.8092492503
  C        16.7889476593        9.4821827059        8.1097489403
  C        18.2384464957        9.4978419662        8.3453840044
  C        19.1050163236        9.7476791926        7.2200180001
  C        18.5620080474        9.9607747377        5.9717186245
  C        15.8490848885        9.1383245721        9.1538424363
  C        14.4043093139        9.4336774460        8.9389963224
  C        13.9183708303       10.0815110182        7.6745751830
  C        14.7368895663        9.5120063598        6.4901901634
  C        13.5962831409        9.0112034135        9.9717796652
  C        12.0959072190        9.1485684947        9.9240387446
  C        11.7146229021       10.1643341159        8.8565949574
  C        12.4327624482        9.9401780833        7.5453474957
  C        11.4786728221        7.7738355664        9.6597884249
  C        10.5856286593        7.6213199343        8.4972962557
  C         9.7172119759        8.7018480227        8.1350069817
  C        10.1909606883       10.0900557479        8.6059470930
  N         9.4026363695       10.4520481214        9.9237254936
  C         9.1357605948       11.9267776135        9.9397491575
  O        11.5402854795        9.5408182859       11.2252936550
  O        11.6531974565        6.8132584693       10.4026398163
  C        10.2728417062        6.2513241625        8.2259690695
  O         9.2335863064        5.7574637021        8.8746049003
  O         8.6602505860        8.5840161518        7.5103747653
  O        14.1282337297        8.5835424115       11.0557245364
  O        14.5196287938        7.9970654628        6.4785484662
  O        16.3231791669        8.6110014488       10.1925901308
  O        18.7739568287        9.2239300719        9.5435879142
  N        10.8396420503        5.5206483527        7.2975544174
  C         8.1380398929        9.7163062039       10.1388882052
  H        16.7094456262       10.3131048106        4.8280635857
  H        19.1521314725       10.2101928905        5.1499646583
  H         9.7890825623       10.8059027784        7.8480383728
  H        15.3343710022        7.6122055083        6.0201974941
  H        14.1998236390       11.1163119894        7.7176833589
  H        12.0523083206       10.6250160817        6.8303551841
  H        12.1804274781        8.8960008500        7.2690719642
  H        18.0545809430        8.9108764751       10.0757365662
  H        15.1288029606        8.4730791574       10.9310814767
  H         8.2429090578        8.6995159900       10.5459700771
  H         7.5378881932       10.1871139289       10.9372741315
  H         7.6946607246        9.5455104145        9.1555572866
  H         9.9279957829       12.4652176825        9.3366942495
  H         8.1887230807       12.0169588013        9.3888027535
  H         8.9997455058       12.3527351860       10.9708436317
  H        10.5552246153        4.4826508680        7.1933790258
  H        11.6546044388        5.9503474909        6.7942617948
  H        11.9046532232        8.8091496344       11.7997713389
  H        11.8793580211       11.1797491921        9.2556659339
  C        14.2333768587       10.0423622762        5.1444081117
  H        20.1208358216        9.8111487850        7.5193989568
  H         9.1231037803        6.1969202467        9.7364799759
  H        14.9342632242        9.7213555885        4.2768041886
  H        13.1085388294        9.8081186485        4.9592085387
  H        14.2610175114       11.1799906575        5.1256307391
  H        10.0778633358       10.2967863482       10.6736987186
      57
 i =     1122, time =      561.000, E =      -287.9308094772
  C        17.1891999907       10.0191594275        5.7648155323
  C        16.2761043303        9.7469203009        6.8095412186
  C        16.7898590659        9.4812425692        8.1103291013
  C        18.2380763653        9.4958883012        8.3448732138
  C        19.1052219345        9.7478199006        7.2210618274
  C        18.5597945862        9.9664942651        5.9678074976
  C        15.8516445735        9.1342053932        9.1528078022
  C        14.4037132652        9.4324591100        8.9385221542
  C        13.9206531252       10.0811997266        7.6754564435
  C        14.7367338241        9.5081204733        6.4904098886
  C        13.5984109743        9.0124436213        9.9736461849
  C        12.0934236159        9.1526551919        9.9224420186
  C        11.7115763374       10.1649799233        8.8561602684
  C        12.4299902004        9.9427286788        7.5412604728
  C        11.4802082115        7.7724449307        9.6604715987
  C        10.5875142756        7.6226044259        8.4998241119
  C         9.7203743415        8.6986944272        8.1345475274
  C        10.1899391496       10.0919460580        8.6054871715
  N         9.4039874947       10.4549793492        9.9250154749
  C         9.1307932756       11.9238063497        9.9391311844
  O        11.5365558987        9.5406162007       11.2251759401
  O        11.6569605291        6.8141990494       10.4019614863
  C        10.2718094762        6.2543612268        8.2267563158
  O         9.2294147195        5.7601660320        8.8720078478
  O         8.6642503665        8.5824896902        7.5095444917
  O        14.1286991737        8.5821537713       11.0562876057
  O        14.5210954207        7.9964373289        6.4761961300
  O        16.3231117069        8.6079401070       10.1922842706
  O        18.7759170554        9.2241002977        9.5434895504
  N        10.8422795299        5.5187336767        7.2963516291
  C         8.1403263746        9.7160234105       10.1405676526
  H        16.7034036278       10.3139886192        4.8230545161
  H        19.1408088026       10.2154731740        5.1449543966
  H         9.8075519499       10.8055276818        7.8575512702
  H        15.3295727854        7.6057463593        6.0139185634
  H        14.2124144206       11.1018912568        7.7218869040
  H        12.0556820167       10.6245766875        6.8160404474
  H        12.1646683121        8.8954581969        7.2531411658
  H        18.0376974723        8.9025143106       10.0886858517
  H        15.1354857171        8.4741373366       10.9326848025
  H         8.2471122872        8.7057368757       10.5458428963
  H         7.5463479900       10.1886970355       10.9496662839
  H         7.6974470236        9.5477683872        9.1680392411
  H         9.9140046161       12.4740346550        9.3282979117
  H         8.1862283439       12.0177540713        9.3876146316
  H         8.9851325436       12.3455203298       10.9655416334
  H        10.5661104937        4.4796762380        7.2083619551
  H        11.6769945111        5.9519745873        6.8099191917
  H        11.9023657317        8.8095222155       11.8080111472
  H        11.8658394886       11.1771272558        9.2466144754
  C        14.2311445949       10.0421198281        5.1447719887
  H        20.1222582977        9.8064313508        7.5184472187
  H         9.1301434098        6.2025241457        9.7259722036
  H        14.9289012755        9.7340307864        4.2831541708
  H        13.1214271328        9.8041643441        4.9595040730
  H        14.2580693923       11.1672875332        5.1296705625
  H        10.0834361495       10.2966645060       10.6860720673
      57
 i =     1123, time =      561.500, E =      -287.9339519454
  C        17.1857801401       10.0176794746        5.7634987826
  C        16.2743591942        9.7500806102        6.8096430050
  C        16.7908907691        9.4803208921        8.1108011503
  C        18.2374933081        9.4939180630        8.3439932064
  C        19.1050819124        9.7479177545        7.2224620282
  C        18.5574510309        9.9722973120        5.9641363113
  C        15.8540463038        9.1303167806        9.1513704661
  C        14.4033732637        9.4310704650        8.9381835811
  C        13.9231106322       10.0805530454        7.6763483486
  C        14.7367105195        9.5040205597        6.4906222962
  C        13.6005596483        9.0139895792        9.9751817499
  C        12.0909512066        9.1566979251        9.9209104229
  C        11.7082015244       10.1657887807        8.8558157251
  C        12.4272030728        9.9449944384        7.5372365525
  C        11.4815681529        7.7710524312        9.6607322478
  C        10.5897012688        7.6241351441        8.5024987841
  C         9.7237086723        8.6954173683        8.1341222103
  C        10.1887856352       10.0937211829        8.6050809751
  N         9.4054758068       10.4580461162        9.9262733896
  C         9.1257781455       11.9210400385        9.9383281306
  O        11.5329826184        9.5403423326       11.2251157030
  O        11.6608127146        6.8150527780       10.4014628140
  C        10.2705752332        6.2574865739        8.2275674863
  O         9.2252183548        5.7626120291        8.8693000718
  O         8.6681402823        8.5810093733        7.5086288741
  O        14.1289199957        8.5805852323       11.0572693105
  O        14.5227166611        7.9958974616        6.4737605117
  O        16.3230536472        8.6047923837       10.1922354232
  O        18.7779780533        9.2242989713        9.5432921360
  N        10.8450026745        5.5166374901        7.2951246016
  C         8.1425167864        9.7156060123       10.1424718508
  H        16.6993100821       10.3142448378        4.8182274829
  H        19.1330280423       10.2215110627        5.1364953178
  H         9.8267345820       10.8048955515        7.8672831286
  H        15.3217530646        7.6009336775        6.0093385046
  H        14.2255118866       11.0909146811        7.7260631827
  H        12.0578899863       10.6256884892        6.7995626300
  H        12.1497825614        8.8967486528        7.2365382434
  H        18.0191914463        8.8934255071       10.1033432309
  H        15.1442617494        8.4751765737       10.9339684983
  H         8.2534475543        8.7115965788       10.5456062819
  H         7.5549156402       10.1911181931       10.9600833575
  H         7.6983551164        9.5512443457        9.1800467534
  H         9.8983821366       12.4816326626        9.3223641946
  H         8.1837387572       12.0194592114        9.3865322504
  H         8.9713191618       12.3371351650       10.9586647847
  H        10.5788156224        4.4813705162        7.2233321853
  H        11.6966138455        5.9515092335        6.8267546975
  H        11.8987672698        8.8119702460       11.8159031160
  H        11.8536116695       11.1747798031        9.2378247537
  C        14.2289075631       10.0420517290        5.1449433472
  H        20.1264243666        9.8015569935        7.5165617662
  H         9.1370686293        6.2092360972        9.7160154021
  H        14.9202266972        9.7469080418        4.2919940947
  H        13.1385376174        9.7997581553        4.9600494203
  H        14.2553916628       11.1530191339        5.1340187510
  H        10.0894140794       10.2948713344       10.6993915822
      57
 i =     1124, time =      562.000, E =      -287.9366051552
  C        17.1819349290       10.0162049595        5.7622477349
  C        16.2726332708        9.7531622310        6.8095615953
  C        16.7920198845        9.4794277847        8.1111471447
  C        18.2367222046        9.4919482367        8.3427784273
  C        19.1046058788        9.7479850353        7.2241469934
  C        18.5550107792        9.9781158295        5.9607787265
  C        15.8562429571        9.1267071935        9.1495320143
  C        14.4033147801        9.4295117474        8.9379897152
  C        13.9256769472       10.0795119170        7.6772265126
  C        14.7368221114        9.4997559593        6.4908183331
  C        13.6026833196        9.0158248461        9.9763771151
  C        12.0885411031        9.1606315571        9.9194778769
  C        11.7045291646       10.1667237430        8.8555250790
  C        12.4244185982        9.9469565780        7.5332797123
  C        11.4827498964        7.7697090270        9.6605645284
  C        10.5921675423        7.6258683522        8.5052787565
  C         9.7271606723        8.6920947484        8.1337424036
  C        10.1875548630       10.0952925193        8.6048001962
  N         9.4071227289       10.4611926720        9.9275265674
  C         9.1207609279       11.9185159308        9.9373161851
  O        11.5296074280        9.5399987414       11.2251233558
  O        11.6647223235        6.8157957049       10.4011596257
  C        10.2691783796        6.2606212362        8.2283548046
  O         9.2210484344        5.7647855030        8.8664681469
  O         8.6718857563        8.5795738594        7.5076338854
  O        14.1289248930        8.5788486868       11.0586547103
  O        14.5244515975        7.9954542327        6.4712811885
  O        16.3230183834        8.6015828455       10.1924534976
  O        18.7799938889        9.2244700458        9.5430838156
  N        10.8478063479        5.5144623913        7.2939233408
  C         8.1446129918        9.7151173235       10.1446494989
  H        16.6972904758       10.3137821660        4.8138842391
  H        19.1288529935       10.2282373029        5.1247780608
  H         9.8458874086       10.8046844456        7.8763592397
  H        15.3113714318        7.5977299980        6.0063086692
  H        14.2390560044       11.0841244221        7.7301430307
  H        12.0590809672       10.6281365577        6.7815944906
  H        12.1361843963        8.9002261318        7.2196922490
  H        18.0010945939        8.8845624884       10.1179967506
  H        15.1545519619        8.4762223630       10.9349288239
  H         8.2618923660        8.7165893771       10.5454322456
  H         7.5635777587       10.1941831688       10.9682110392
  H         7.6970408323        9.5558198925        9.1907923938
  H         9.8813917600       12.4878735498        9.3190580082
  H         8.1811099078       12.0219092365        9.3854947149
  H         8.9584700098       12.3278943362       10.9506862192
  H        10.5930996971        4.4872121719        7.2379956138
  H        11.7128962066        5.9487158450        6.8446984496
  H        11.8938537667        8.8166018353       11.8231011662
  H        11.8429765083       11.1732239668        9.2296173018
  C        14.2267318325       10.0421167242        5.1449860451
  H        20.1329986184        9.7965787556        7.5137241832
  H         9.1435958224        6.2172448644        9.7073503503
  H        14.9088511142        9.7595430708        4.3026433339
  H        13.1586613986        9.7947461268        4.9606904650
  H        14.2529731240       11.1383174914        5.1386736736
  H        10.0951771811       10.2916345620       10.7127143692
      57
 i =     1125, time =      562.500, E =      -287.9384132586
  C        17.1776688300       10.0147502211        5.7610442152
  C        16.2709243997        9.7561530324        6.8093065156
  C        16.7932330005        9.4785627047        8.1113548372
  C        18.2357836154        9.4899724326        8.3412604322
  C        19.1038222956        9.7480364691        7.2260622663
  C        18.5525018039        9.9839579209        5.9577298083
  C        15.8582197676        9.1233766879        9.1472852872
  C        14.4035584922        9.4277705231        8.9379408280
  C        13.9283227153       10.0780452984        7.6780781847
  C        14.7370698758        9.4953316994        6.4909915061
  C        13.6047634634        9.0179443774        9.9772531475
  C        12.0862145310        9.1644383766        9.9181583428
  C        11.7005564956       10.1677598410        8.8552512380
  C        12.4216202257        9.9486447589        7.5293391866
  C        11.4837701030        7.7684450553        9.6599737181
  C        10.5949125806        7.6277742498        8.5081501426
  C         9.7307101777        8.6887682943        8.1334122281
  C        10.1862869023       10.0965926299        8.6047126567
  N         9.4089586903       10.4643974173        9.9288104537
  C         9.1157235852       11.9162285740        9.9360652749
  O        11.5264246151        9.5395940307       11.2251995805
  O        11.6687019150        6.8164176091       10.4010579456
  C        10.2676451875        6.2637231498        8.2290822767
  O         9.2169054142        5.7667038059        8.8634801899
  O         8.6754994794        8.5781648089        7.5065562258
  O        14.1287465463        8.5769395974       11.0604332895
  O        14.5262621670        7.9951186133        6.4687795407
  O        16.3230166457        8.5983021723       10.1929432763
  O        18.7818659783        9.2245711301        9.5429299896
  N        10.8507070591        5.5123009943        7.2927908301
  C         8.1466435760        9.7146083126       10.1471531194
  H        16.6973427384       10.3125434760        4.8101740195
  H        19.1279450573       10.2355249997        5.1103253239
  H         9.8644967838       10.8055831570        7.8840082338
  H        15.2990596299        7.5958962560        6.0044684042
  H        14.2530328881       11.0817197268        7.7340898738
  H        12.0594986226       10.6315953062        6.7627626731
  H        12.1240662472        8.9060969015        7.2028122833
  H        17.9848217298        8.8766016842       10.1313932465
  H        15.1658310924        8.4773150947       10.9355755674
  H         8.2724541581        8.7203426890       10.5454638445
  H         7.5723707611       10.1977492026       10.9739594895
  H         7.6932561569        9.5614146482        9.1997640259
  H         9.8632478802       12.4927992901        9.3183590144
  H         8.1781730842       12.0249476426        9.3844267093
  H         8.9465562099       12.3180600148       10.9421048937
  H        10.6087784500        4.4963584000        7.2522374172
  H        11.7257218808        5.9434867554        6.8637482740
  H        11.8876682580        8.8233841616       11.8294812902
  H        11.8340601422       11.1728885622        9.2221790505
  C        14.2246677967       10.0422716617        5.1449855742
  H        20.1414771733        9.7914845675        7.5098651134
  H         9.1495523328        6.2267053914        9.7003883553
  H        14.8954773582        9.7715915766        4.3143281307
  H        13.1804925378        9.7888614243        4.9612407831
  H        14.2507650079       11.1242707187        5.1436883554
  H        10.1002459862       10.2871759169       10.7253112234
      57
 i =     1126, time =      563.000, E =      -287.9390542015
  C        17.1730020921       10.0133292095        5.7598772516
  C        16.2692307819        9.7590369158        6.8088878301
  C        16.7945139730        9.4777262107        8.1114112395
  C        18.2347003932        9.4879860440        8.3394763081
  C        19.1027744356        9.7480872543        7.2281529500
  C        18.5499697563        9.9898325606        5.9549601155
  C        15.8599635532        9.1203257114        9.1446332338
  C        14.4041245410        9.4258388866        8.9380330692
  C        13.9310269699       10.0761598455        7.6788916225
  C        14.7374545165        9.4907595907        6.4911352271
  C        13.6067818107        9.0203360707        9.9778399756
  C        12.0839941651        9.1680973400        9.9169652919
  C        11.6962894599       10.1688779869        8.8549627060
  C        12.4187954735        9.9501027528        7.5253659957
  C        11.4846475411        7.7672871119        9.6589725727
  C        10.5979305916        7.6298191002        8.5110931996
  C         9.7343301161        8.6854840010        8.1331341000
  C        10.1850174900       10.0975602042        8.6048795987
  N         9.4110026571       10.4676352636        9.9301496476
  C         9.1106468311       11.9141660714        9.9345505978
  O        11.5234263170        9.5391463568       11.2253360109
  O        11.6727601660        6.8169118584       10.4011602387
  C        10.2660023201        6.2667489475        8.2297166838
  O         9.2127927496        5.7683897762        8.8603239435
  O         8.6789919533        8.5767653961        7.5053945882
  O        14.1284150796        8.5748575979       11.0625879647
  O        14.5280946860        7.9949107993        6.4662887792
  O        16.3230565734        8.5949466258       10.1937048350
  O        18.7835180969        9.2245712169        9.5428751913
  N        10.8537081269        5.5102607245        7.2917760433
  C         8.1486331223        9.7141177083       10.1500103980
  H        16.6993921649       10.3105029343        4.8071490596
  H        19.1297387111       10.2431439051        5.0940027845
  H         9.8820819093       10.8082094091        7.8895315583
  H        15.2856897778        7.5950609854        6.0033132351
  H        14.2672911618       11.0834764263        7.7378428757
  H        12.0594168905       10.6356777574        6.7437854094
  H        12.1135818547        8.9144072701        7.1860899289
  H        17.9714043523        8.8700482475       10.1425767354
  H        15.1775708937        8.4784897423       10.9359127040
  H         8.2850917371        8.7225821902       10.5457998649
  H         7.5812720270       10.2017020504       10.9773349594
  H         7.6868716836        9.5679557794        9.2066479828
  H         9.8443032630       12.4965359523        9.3201426652
  H         8.1747758900       12.0284080483        9.3832584993
  H         8.9355348846       12.3079308509       10.9335003190
  H        10.6255735166        4.5076379597        7.2659457184
  H        11.7351733899        5.9358452404        6.8837733004
  H        11.8803416257        8.8321221874       11.8350447898
  H        11.8269650683       11.1740970595        9.2156584406
  C        14.2227763850       10.0424785392        5.1450449177
  H        20.1511999780        9.7862640411        7.5049031932
  H         9.1547916368        6.2376154656        9.6952694019
  H        14.8809883583        9.7826578725        4.3260870502
  H        13.2024544498        9.7817795399        4.9614795254
  H        14.2487120226       11.1120205248        5.1491160950
  H        10.1042377387       10.2817227624       10.7365451917
      57
 i =     1127, time =      563.500, E =      -287.9384613191
  C        17.1679814626       10.0119580115        5.7587453398
  C        16.2675544929        9.7617887832        6.8083179316
  C        16.7958417395        9.4769214658        8.1113031195
  C        18.2334994056        9.4859906668        8.3374707800
  C        19.1015175814        9.7481523168        7.2303581921
  C        18.5474747750        9.9957347241        5.9524310630
  C        15.8614608987        9.1175588886        9.1415972503
  C        14.4050297636        9.4237182510        8.9382574912
  C        13.9337714132       10.0739013456        7.6796549450
  C        14.7379749131        9.4860675592        6.4912427792
  C        13.6087168041        9.0229753130        9.9781761214
  C        12.0819076338        9.1715779485        9.9159135465
  C        11.6917526599       10.1700654348        8.8546352284
  C        12.4159441683        9.9513817571        7.5213261889
  C        11.4854019335        7.7662593346        9.6575849405
  C        10.6012034494        7.6319610504        8.5140764453
  C         9.7379802051        8.6822973035        8.1329092714
  C        10.1837768829       10.0981484541        8.6053456676
  N         9.4132564904       10.4708717824        9.9315539922
  C         9.1055194274       11.9123142189        9.9327593299
  O        11.5206075538        9.5386840337       11.2255149045
  O        11.6768997320        6.8172751971       10.4014642385
  C        10.2642808262        6.2696489585        8.2302274836
  O         9.2087242911        5.7698686373        8.8570143825
  O         8.6823649367        8.5753627394        7.5041521508
  O        14.1279572375        8.5726123485       11.0650899049
  O        14.5298797226        7.9948585049        6.4638571060
  O        16.3231426931        8.5915246362       10.1947298631
  O        18.7848906295        9.2244492292        9.5429458776
  N        10.8567919478        5.5084642953        7.2909331005
  C         8.1505964849        9.7136695240       10.1532140007
  H        16.7032805736       10.3076738907        4.8047667796
  H        19.1335219857       10.2507867025        5.0769224109
  H         9.8982095654       10.8129978619        7.8924001842
  H        15.2723509011        7.5947383101        6.0022181677
  H        14.2815199269       11.0887721821        7.7413113315
  H        12.0591120593       10.6399802095        6.7254502886
  H        12.1048555106        8.9250198200        7.1697235853
  H        17.9615722508        8.8652654802       10.1508444172
  H        15.1892525913        8.4797686185       10.9359365035
  H         8.2996771879        8.7231647457       10.5464800682
  H         7.5901838615       10.2059500646       10.9784477249
  H         7.6779294562        9.5753654823        9.2113737184
  H         9.8250773928       12.4992932467        9.3241680226
  H         8.1707998451       12.0321066833        9.3819343380
  H         8.9253719609       12.2978442940       10.9255098729
  H        10.6430889625        4.5195565301        7.2790006029
  H        11.7415374238        5.9259716211        6.9044810748
  H        11.8721085592        8.8424411852       11.8399106380
  H        11.8217722021       11.1770221712        9.2101625403
  C        14.2211270584       10.0427102294        5.1452797498
  H        20.1613951233        9.7809240175        7.4987787331
  H         9.1591814538        6.2497740157        9.6918485225
  H        14.8664421807        9.7922982678        4.3367867115
  H        13.2227481687        9.7731521775        4.9611654158
  H        14.2467516250       11.1026672164        5.1549951494
  H        10.1068736163       10.2755198504       10.7458780726
      57
 i =     1128, time =      564.000, E =      -287.9370391297
  C        17.1626710542       10.0106513612        5.7576533473
  C        16.2658976609        9.7643821778        6.8076111310
  C        16.7971935843        9.4761522405        8.1110179877
  C        18.2322092283        9.4839898474        8.3352917295
  C        19.1001117096        9.7482458834        7.2326144554
  C        18.5450772284       10.0016550146        5.9500992058
  C        15.8627033394        9.1150759262        9.1382142139
  C        14.4062860723        9.4214159836        8.9385999882
  C        13.9365439725       10.0713433453        7.6803581695
  C        14.7386282050        9.4812895898        6.4913079484
  C        13.6105485012        9.0258297819        9.9783096344
  C        12.0799817223        9.1748500496        9.9150158188
  C        11.6869812096       10.1713197485        8.8542522366
  C        12.4130742420        9.9525404157        7.5171971944
  C        11.4860567061        7.7653796493        9.6558459153
  C        10.6047060373        7.6341551722        8.5170632188
  C         9.7416159403        8.6792640253        8.1327372327
  C        10.1825844639       10.0983374542        8.6061297694
  N         9.4157086365       10.4740710286        9.9330209541
  C         9.1003267259       11.9106526471        9.9306920595
  O        11.5179591477        9.5382432059       11.2257098527
  O        11.6811213215        6.8175098769       10.4019617938
  C        10.2625119471        6.2723758815        8.2305894615
  O         9.2047153873        5.7711734209        8.8535847310
  O         8.6856197693        8.5739452452        7.5028344655
  O        14.1273949628        8.5702186219       11.0679019055
  O        14.5315432228        7.9949921604        6.4615381156
  O        16.3232753346        8.5880496304       10.1960016733
  O        18.7859417070        9.2241925681        9.5431534035
  N        10.8599240727        5.5070354393        7.2903155560
  C         8.1525422365        9.7132699287       10.1567261185
  H        16.7087674111       10.3041071789        4.8028846129
  H        19.1385284203       10.2581303938        5.0602591466
  H         9.9125745231       10.8201011859        7.8923704774
  H        15.2602132619        7.5943731057        6.0004916642
  H        14.2953133565       11.0966809690        7.7443905223
  H        12.0588391783       10.6441362550        6.7085111681
  H        12.0979457154        8.9376246528        7.1538697719
  H        17.9557814357        8.8624800803       10.1557447192
  H        15.2004208642        8.4811599704       10.9356384891
  H         8.3160092849        8.7221126837       10.5474774657
  H         7.5989584429       10.2104334951       10.9775301835
  H         7.6666553421        9.5835688374        9.2141517215
  H         9.8061945263       12.5013742436        9.3300784564
  H         8.1661644842       12.0358518268        9.3804155285
  H         8.9160203587       12.2881294594       10.9187511510
  H        10.6608785145        4.5304226214        7.2913228242
  H        11.7453528759        5.9141990349        6.9254691294
  H        11.8632850772        8.8538188863       11.8443218012
  H        11.8185114228       11.1816539401        9.2057292515
  C        14.2197833103       10.0429559428        5.1458078616
  H        20.1712718687        9.7754809816        7.4914668277
  H         9.1626128453        6.2628159229        9.6897175112
  H        14.8529588584        9.8000901055        4.3452441951
  H        13.2396039767        9.7626404603        4.9600683537
  H        14.2448059515       11.0970880377        5.1613514072
  H        10.1079956061       10.2688177607       10.7529178003
      57
 i =     1129, time =      564.500, E =      -287.9355709061
  C        17.1570713941       10.0094039479        5.7565960722
  C        16.2642385745        9.7668267435        6.8067726615
  C        16.7985656281        9.4754117530        8.1105391841
  C        18.2308396784        9.4819600399        8.3329552236
  C        19.0985946185        9.7483825701        7.2348889713
  C        18.5427966190       10.0076639623        5.9478927350
  C        15.8637043261        9.1128365730        9.1344846759
  C        14.4079203820        9.4189105897        8.9390473041
  C        13.9393762928       10.0685366892        7.6810028963
  C        14.7394202289        9.4763949794        6.4913260655
  C        13.6122849935        9.0289032597        9.9782970421
  C        12.0782145489        9.1779312204        9.9142702738
  C        11.6819494166       10.1726676136        8.8537987602
  C        12.4101607729        9.9536578934        7.5129103324
  C        11.4866479249        7.7646473436        9.6537739821
  C        10.6084589428        7.6363866164        8.5200557108
  C         9.7452431453        8.6763952790        8.1326138155
  C        10.1814310462       10.0981392714        8.6072343675
  N         9.4183717269       10.4772428818        9.9345581296
  C         9.0949745225       11.9091339613        9.9283342436
  O        11.5154307904        9.5378594707       11.2258903143
  O        11.6854807789        6.8176264449       10.4026472342
  C        10.2607001881        6.2749247847        8.2307889778
  O         9.2007252179        5.7723608725        8.8500304603
  O         8.6888041648        8.5724835810        7.5014295464
  O        14.1267363278        8.5676601187       11.0710221433
  O        14.5330400638        7.9953422854        6.4593514339
  O        16.3234524129        8.5844887339       10.1975150032
  O        18.7866576930        9.2237908999        9.5435008934
  N        10.8630966551        5.5060662030        7.2899660991
  C         8.1545015318        9.7129023032       10.1605349450
  H        16.7156298949       10.2998314303        4.8012465550
  H        19.1440970693       10.2649782985        5.0448850619
  H         9.9252053022       10.8294573926        7.8895119914
  H        15.2502015763        7.5934175936        5.9974401191
  H        14.3084147674       11.1062377944        7.7470137109
  H        12.0588115616       10.6479091801        6.6933996909
  H        12.0927520116        8.9519433053        7.1384078345
  H        17.9542133406        8.8617757917       10.1570960240
  H        15.2108575652        8.4826783779       10.9350012169
  H         8.3340586048        8.7195900181       10.5487176992
  H         7.6075327521       10.2151911093       10.9749040536
  H         7.6532712443        9.5926098451        9.2154693439
  H         9.7880841811       12.5031903694        9.3375161793
  H         8.1607628642       12.0395029280        9.3786604956
  H         8.9072972813       12.2789414921       10.9136662898
  H        10.6787551283        4.5386866029        7.3030594547
  H        11.7474558499        5.9008272467        6.9465537164
  H        11.8541191184        8.8657902260       11.8486860227
  H        11.8171230116       11.1878754951        9.2022693512
  C        14.2187732377       10.0432260693        5.1467437300
  H        20.1802286850        9.7698824943        7.4828762488
  H         9.1650381257        6.2764481028        9.6882570221
  H        14.8414074170        9.8057843746        4.3504793001
  H        13.2517699501        9.7498184450        4.9579901642
  H        14.2427527450       11.0957464110        5.1682838806
  H        10.1075679164       10.2617690424       10.7575102073
      57
 i =     1130, time =      565.000, E =      -287.9349547300
  C        17.1512989787       10.0082343123        5.7555933908
  C        16.2625875337        9.7690824986        6.8058233558
  C        16.7999276295        9.4747083387        8.1098571118
  C        18.2294256212        9.4799182346        8.3305191397
  C        19.0970264450        9.7485737991        7.2371033800
  C        18.5406876323       10.0137105493        5.9457947912
  C        15.8644593461        9.1108418638        9.1304895856
  C        14.4099284975        9.4162306392        8.9395751266
  C        13.9422463616       10.0655877489        7.6815786032
  C        14.7403423642        9.4714497510        6.4912923439
  C        13.6139014108        9.0321383760        9.9781986534
  C        12.0766388359        9.1807786007        9.9136897204
  C        11.6767333147       10.1741202358        8.8532740689
  C        12.4072433412        9.9547932391        7.5084930064
  C        11.4872029190        7.7640721459        9.6514322122
  C        10.6124085444        7.6385975970        8.5229947512
  C         9.7487962917        8.6737577612        8.1325368902
  C        10.1803205113       10.0975941139        8.6086175852
  N         9.4211990255       10.4803359442        9.9361339653
  C         9.0894663311       11.9077414795        9.9257303663
  O        11.5130207651        9.5375792393       11.2260174664
  O        11.6899449793        6.8176363686       10.4034990795
  C        10.2588847348        6.2772423193        8.2308110484
  O         9.1967907720        5.7734622630        8.8464204853
  O         8.6919031053        8.5709788423        7.4999526886
  O        14.1259956006        8.5649720613       11.0743873014
  O        14.5343102956        7.9959264665        6.4573525360
  O        16.3236645594        8.5808808343       10.1992313761
  O        18.7870185707        9.2232449798        9.5439771494
  N        10.8662211293        5.5056437434        7.2899337334
  C         8.1564640820        9.7125431939       10.1645397419
  H        16.7234799884       10.2949735145        4.7995615632
  H        19.1495458947       10.2710379488        5.0318496323
  H         9.9359727413       10.8405416675        7.8842176448
  H        15.2432130418        7.5914490466        5.9925493394
  H        14.3202993932       11.1162785696        7.7490608162
  H        12.0592005648       10.6510717041        6.6807521394
  H        12.0892336471        8.9673009674        7.1234699690
  H        17.9569742693        8.8631859204       10.1548255442
  H        15.2202147293        8.4842967218       10.9340127148
  H         8.3534020948        8.7159319846       10.5500548337
  H         7.6156431437       10.2202034632       10.9710125913
  H         7.6383627946        9.6023566049        9.2159433186
  H         9.7715818272       12.5051734231        9.3459368637
  H         8.1546269830       12.0428484124        9.3766786860
  H         8.8992037764       12.2705640196       10.9106798883
  H        10.6962430311        4.5428624007        7.3141721212
  H        11.7488349237        5.8865126052        6.9670993095
  H        11.8450654282        8.8776077995       11.8533898832
  H        11.8175524873       11.1953120734        9.1997154174
  C        14.2181220927       10.0435395441        5.1481606485
  H        20.1875721462        9.7641919897        7.4731126336
  H         9.1663564161        6.2900640484        9.6868096435
  H        14.8327070774        9.8091101754        4.3516176636
  H        13.2582298225        9.7346266311        4.9548536992
  H        14.2404939125       11.0987660084        5.1757350983
  H        10.1056435224       10.2546545436       10.7595183357
      57
 i =     1131, time =      565.500, E =      -287.9357060434
  C        17.1454237145       10.0071479605        5.7546568052
  C        16.2609386344        9.7711340028        6.8047768304
  C        16.8012631806        9.4740432130        8.1089585896
  C        18.2279874955        9.4778630910        8.3280160118
  C        19.0954437130        9.7488309706        7.2392008962
  C        18.5387695047       10.0197960519        5.9437805949
  C        15.8649783841        9.1090657385        9.1262842798
  C        14.4123165927        9.4133839193        8.9401609077
  C        13.9451577316       10.0625715292        7.6820820918
  C        14.7413926308        9.4664747881        6.4912032723
  C        13.6153920299        9.0355045970        9.9780774558
  C        12.0752678111        9.1833823398        9.9132772890
  C        11.6713666689       10.1757081960        8.8526783684
  C        12.4043410828        9.9560158894        7.5039465785
  C        11.4877579650        7.7636505417        9.6488716555
  C        10.6165334403        7.6407527721        8.5258459915
  C         9.7522457549        8.6713858363        8.1325033394
  C        10.1792385350       10.0967644544        8.6102264546
  N         9.4241600275       10.4833313736        9.9377225649
  C         9.0837525010       11.9064468849        9.9229192519
  O        11.5107025161        9.5374432297       11.2260538663
  O        11.6945166062        6.8175568155       10.4044975604
  C        10.2570861052        6.2793053513        8.2306504265
  O         9.1929069499        5.7745218346        8.8427884643
  O         8.6949327616        8.5694205809        7.4984063803
  O        14.1251760107        8.5621684140       11.0779605135
  O        14.5353355926        7.9967495005        6.4555592898
  O        16.3238999645        8.5772337355       10.2011207439
  O        18.7870237995        9.2225568995        9.5445652619
  N        10.8692224242        5.5057972535        7.2902580427
  C         8.1584370236        9.7121555652       10.1686656755
  H        16.7319657527       10.2896350624        4.7974812936
  H        19.1543593044       10.2761423445        5.0218631048
  H         9.9449497215       10.8526749408        7.8770944643
  H        15.2396244484        7.5882552195        5.9855332323
  H        14.3306057934       11.1257988443        7.7504501222
  H        12.0601262433       10.6535321398        6.6709203073
  H        12.0872373161        8.9830473856        7.1089872702
  H        17.9639919379        8.8666445891       10.1490575334
  H        15.2283317590        8.4859894206       10.9326558501
  H         8.3737345997        8.7115584534       10.5513219803
  H         7.6230936227       10.2255195245       10.9663427011
  H         7.6224732851        9.6127434033        9.2162926528
  H         9.7573330223       12.5077918236        9.3548499462
  H         8.1477829817       12.0457196006        9.3744820478
  H         8.8916704004       12.2631157202       10.9099756214
  H        10.7131374707        4.5420821989        7.3247719212
  H        11.7506606712        5.8718663676        6.9866702093
  H        11.8364851955        8.8886554189       11.8588653866
  H        11.8196854468       11.2035269440        9.1979201093
  C        14.2178127559       10.0439227963        5.1500951493
  H        20.1928307924        9.7584263654        7.4622473538
  H         9.1664980884        6.3031885165        9.6847198893
  H        14.8273201633        9.8100178709        4.3482588296
  H        13.2588151681        9.7171084314        4.9506936121
  H        14.2379049192       11.1058097228        5.1836767507
  H        10.1023671943       10.2476762008       10.7589904478
      57
 i =     1132, time =      566.000, E =      -287.9375952173
  C        17.1395384059       10.0061540037        5.7538001827
  C        16.2592914720        9.7729596574        6.8036504175
  C        16.8025523978        9.4734198185        8.1078342790
  C        18.2265487003        9.4758013728        8.3254824401
  C        19.0938768671        9.7491633818        7.2411184153
  C        18.5370544841       10.0258960359        5.9418470441
  C        15.8652737120        9.1074839594        9.1219456775
  C        14.4150784590        9.4103900910        8.9407786118
  C        13.9481008169       10.0595628880        7.6825089919
  C        14.7425649520        9.4615090665        6.4910567282
  C        13.6167483727        9.0389588056        9.9779974283
  C        12.0741168122        9.1857267801        9.9130355813
  C        11.6659060433       10.1774594822        8.8520172713
  C        12.4014892726        9.9573876310        7.4993019610
  C        11.4883499494        7.7633756186        9.6461574371
  C        10.6207951941        7.6428114415        8.5285637709
  C         9.7555526218        8.6693171732        8.1325100100
  C        10.1781708151       10.0957296428        8.6119903850
  N         9.4272062979       10.4862027932        9.9392846368
  C         9.0778053656       11.9052340842        9.9199624178
  O        11.5084598335        9.5374858263       11.2259665494
  O        11.6991784681        6.8174084550       10.4056159987
  C        10.2553301384        6.2810887963        8.2303071918
  O         9.1890836688        5.7755766850        8.8391754553
  O         8.6978990006        8.5678057912        7.4967985139
  O        14.1242795104        8.5592752993       11.0816918323
  O        14.5361251061        7.9977940997        6.4539750874
  O        16.3241424568        8.5735660597       10.2031421477
  O        18.7866856417        9.2217362046        9.5452371272
  N        10.8720065059        5.5064985203        7.2909707302
  C         8.1604209236        9.7116993023       10.1728221689
  H        16.7407039473       10.2839382005        4.7946596964
  H        19.1581328016       10.2801691898        5.0154637482
  H         9.9522150961       10.8650037390        7.8689067117
  H        15.2393286103        7.5839114304        5.9764501406
  H        14.3389980129       11.1338999805        7.7511120883
  H        12.0616548144       10.6552904295        6.6641499204
  H        12.0865698939        8.9984103643        7.0948970053
  H        17.9749990216        8.8719819212       10.1401182490
  H        15.2350944339        8.4877141836       10.9309202524
  H         8.3946489815        8.7069616754       10.5523373170
  H         7.6296647438       10.2311808601       10.9614282573
  H         7.6062317654        9.6236451249        9.2172346102
  H         9.7459508466       12.5114702140        9.3637759637
  H         8.1403206792       12.0479507605        9.3721050786
  H         8.8846749013       12.2566598667       10.9115305719
  H        10.7292893915        4.5362179256        7.3349384569
  H        11.7541211951        5.8575624669        7.0048100116
  H        11.8287208471        8.8983780601       11.8654527647
  H        11.8233651814       11.2119889201        9.1967160047
  C        14.2178011616       10.0443964101        5.1525239887
  H        20.1956686706        9.7526272542        7.4504290909
  H         9.1653959829        6.3153520125        9.6814336234
  H        14.8253113096        9.8086344097        4.3405234832
  H        13.2540923535        9.6976207025        4.9456969103
  H        14.2348734115       11.1161412094        5.1920147797
  H        10.0979788915       10.2410408604       10.7561061671
      57
 i =     1133, time =      566.500, E =      -287.9397439033
  C        17.1336757324       10.0052522393        5.7530246622
  C        16.2576289375        9.7745574868        6.8024496982
  C        16.8037896843        9.4728350751        8.1064646161
  C        18.2251162154        9.4737198700        8.3229248338
  C        19.0923277750        9.7495825740        7.2428138677
  C        18.5355242081       10.0320435762        5.9399861943
  C        15.8653641605        9.1060529575        9.1175114442
  C        14.4182312007        9.4072398475        8.9414083632
  C        13.9510919213       10.0565931630        7.6828596290
  C        14.7438644498        9.4565418236        6.4908500005
  C        13.6179778807        9.0424929259        9.9780201185
  C        12.0731870757        9.1878232931        9.9129627804
  C        11.6603563356       10.1794188620        8.8512917584
  C        12.3986988686        9.9589769494        7.4945555223
  C        11.4890237670        7.7632335123        9.6433312409
  C        10.6251959561        7.6447562126        8.5311288850
  C         9.7587148055        8.6675631321        8.1325538899
  C        10.1770911235       10.0945636424        8.6138529222
  N         9.4303132823       10.4889562238        9.9407895104
  C         9.0715451987       11.9040868427        9.9168991816
  O        11.5062585871        9.5377304259       11.2257314203
  O        11.7039580161        6.8172127963       10.4068363092
  C        10.2536231405        6.2825913888        8.2297831178
  O         9.1852949151        5.7766691139        8.8355779218
  O         8.7008376501        8.5661169871        7.4951209425
  O        14.1232955929        8.5562912935       11.0855693919
  O        14.5367242629        7.9990347871        6.4525668724
  O        16.3243754697        8.5698622862       10.2052720030
  O        18.7860285485        9.2207901883        9.5459601640
  N        10.8745130992        5.5076732669        7.2921019403
  C         8.1624372538        9.7111307853       10.1769662563
  H        16.7494206533       10.2779371066        4.7907582541
  H        19.1606310734       10.2830983761        5.0129136689
  H         9.9579277849       10.8767691536        7.8603719197
  H        15.2417534232        7.5787187433        5.9655810210
  H        14.3452995893       11.1399359583        7.7510034244
  H        12.0638186306       10.6564631895        6.6604767192
  H        12.0870010970        9.0127551097        7.0809633536
  H        17.9896194359        8.8789727722       10.1284522199
  H        15.2405229037        8.4894364679       10.9287827099
  H         8.4159317339        8.7025994009       10.5529377094
  H         7.6352268308       10.2372789281       10.9567463561
  H         7.5900949393        9.6350220778        9.2194294690
  H         9.7377812314       12.5165741868        9.3724245238
  H         8.1322890915       12.0494162599        9.3695687926
  H         8.8781465952       12.2511178564       10.9151329958
  H        10.7448079971        4.5258401304        7.3448312195
  H        11.7602947857        5.8440645799        7.0213460597
  H        11.8219496394        8.9064930325       11.8734068958
  H        11.8284438478       11.2202341290        9.1959132321
  C        14.2180251905       10.0449749125        5.1553973708
  H        20.1959437063        9.7467804050        7.4377210061
  H         9.1629748316        6.3262899747        9.6764996320
  H        14.8263194826        9.8052417003        4.3289603504
  H        13.2451756986        9.6765546301        4.9401177951
  H        14.2312702118       11.1288607606        5.2007046129
  H        10.0927521682       10.2348624035       10.7511402833
      57
 i =     1134, time =      567.000, E =      -287.9409891230
  C        17.1279201584       10.0044535038        5.7523322183
  C        16.2559494457        9.7759093251        6.8011900498
  C        16.8049584955        9.4722913592        8.1048419095
  C        18.2237086381        9.4716254334        8.3203686543
  C        19.0907995523        9.7500961081        7.2442292734
  C        18.5341639371       10.0382110362        5.9382227390
  C        15.8652690760        9.1047417706        9.1130621141
  C        14.4217618408        9.4039524986        8.9420253167
  C        13.9541158058       10.0537080203        7.6831303920
  C        14.7452846372        9.4516090582        6.4905824085
  C        13.6190774477        9.0460673993        9.9782049576
  C        12.0724883171        9.1896643929        9.9130575981
  C        11.6547765290       10.1816107914        8.8505097270
  C        12.3960102219        9.9608279980        7.4897572552
  C        11.4898204045        7.7632097993        9.6404628236
  C        10.6296957784        7.6465532062        8.5334960095
  C         9.7617030823        8.6661492934        8.1326322658
  C        10.1759836794       10.0933478565        8.6157439543
  N         9.4334216779       10.4915745987        9.9421852733
  C         9.0649614580       11.9030159231        9.9137978234
  O        11.5040919936        9.5381858965       11.2253387032
  O        11.7088376156        6.8169938946       10.4081282569
  C        10.2519869485        6.2838002114        8.2290863357
  O         9.1815507686        5.7778260119        8.8320165106
  O         8.7037564433        8.5643532441        7.4933806490
  O        14.1222195660        8.5532431283       11.0895472861
  O        14.5371907787        8.0004222967        6.4513008675
  O        16.3245781283        8.5661407737       10.2074659300
  O        18.7850999051        9.2197416075        9.5466808806
  N        10.8766787451        5.5092043526        7.2936650971
  C         8.1644894397        9.7104166926       10.1810272765
  H        16.7578003323       10.2717169717        4.7855407168
  H        19.1617127404       10.2849297830        5.0143299121
  H         9.9621639643       10.8871468697        7.8522434487
  H        15.2460036590        7.5732186149        5.9535293546
  H        14.3493322007       11.1433622442        7.7500938331
  H        12.0665890899       10.6572463302        6.6598630099
  H        12.0882985488        9.0253418339        7.0670720932
  H        18.0070784487        8.8872057072       10.1148377084
  H        15.2446264800        8.4910972441       10.9262428267
  H         8.4371647489        8.6989431035       10.5529740916
  H         7.6396327193       10.2438243983       10.9527759936
  H         7.5746336369        9.6467101774        9.2234186659
  H         9.7330700537       12.5232833976        9.3805659001
  H         8.1238332647       12.0499896751        9.3669213628
  H         8.8720987266       12.2464092466       10.9203845945
  H        10.7597045496        4.5121840725        7.3544739596
  H        11.7698832133        5.8318250826        7.0360882974
  H        11.8163113338        8.9128468226       11.8827110960
  H        11.8347191471       11.2277433389        9.1953371629
  C        14.2184170124       10.0456559625        5.1586041352
  H        20.1936536179        9.7409264474        7.4243238537
  H         9.1591703625        6.3357277337        9.6696600254
  H        14.8296918164        9.8002630274        4.3145885794
  H        13.2335759102        9.6546433570        4.9343327926
  H        14.2270159188       11.1428317453        5.2095976643
  H        10.0870748508       10.2292849252       10.7445122308
      57
 i =     1135, time =      567.500, E =      -287.9404076120
  C        17.1224091454       10.0037783020        5.7517213474
  C        16.2542692639        9.7769862746        6.7998992920
  C        16.8060317258        9.4717957375        8.1029796570
  C        18.2223574763        9.4695473381        8.3178620907
  C        19.0892975185        9.7507046002        7.2452974000
  C        18.5329598631       10.0443033836        5.9366128401
  C        15.8650133686        9.1035310935        9.1087239660
  C        14.4256126909        9.4005828915        8.9426002364
  C        13.9571217087       10.0509683697        7.6833155188
  C        14.7468022925        9.4467977893        6.4902571942
  C        13.6200358839        9.0496067350        9.9786034387
  C        12.0720331422        9.1912288837        9.9133141305
  C        11.6492860249       10.1840280386        8.8496875882
  C        12.3934910030        9.9629461957        7.4850146031
  C        11.4907721375        7.7632868258        9.6376531346
  C        10.6342053733        7.6481545493        8.5355972812
  C         9.7644628842        8.6651074569        8.1327415999
  C        10.1748457909       10.0921691024        8.6175810552
  N         9.4364350595       10.4940190192        9.9434013649
  C         9.0581333671       11.9020593426        9.9107543073
  O        11.5019821341        9.5388398010       11.2247992864
  O        11.7137469075        6.8167783087       10.4094471294
  C        10.2504582336        6.2846977898        8.2282377848
  O         9.1778995499        5.7790528829        8.8285376072
  O         8.7066325695        8.5625338553        7.4916030575
  O        14.1210570271        8.5501900269       11.0935413117
  O        14.5375869972        8.0018846174        6.4501470732
  O        16.3247267629        8.5624596570       10.2096556451
  O        18.7839833969        9.2186348606        9.5473204681
  N        10.8784587087        5.5109421194        7.2956409159
  C         8.1665587303        9.7095430462       10.1849089094
  H        16.7654994614       10.2653981032        4.7789496847
  H        19.1613681295       10.2857092554        5.0195749730
  H         9.9649450111       10.8953265820        7.8452584882
  H        15.2509832220        7.5681043802        5.9411527189
  H        14.3509743216       11.1438026823        7.7483890485
  H        12.0698590942       10.6579208141        6.6621155631
  H        12.0902252086        9.0354264539        7.0532709785
  H        18.0260220057        8.8960099069       10.1005009976
  H        15.2474230327        8.4926140110       10.9233406285
  H         8.4577144190        8.6964298938       10.5523376899
  H         7.6427662902       10.2507061009       10.9499484093
  H         7.5605072091        9.6584035533        9.2295459305
  H         9.7318371377       12.5315025072        9.3880579716
  H         8.1152052241       12.0495715364        9.3642380139
  H         8.8666127245       12.2424524093       10.9266974003
  H        10.7738466314        4.4969928667        7.3637516504
  H        11.7829537065        5.8212152158        7.0488905712
  H        11.8118788027        8.9174636970       11.8930102725
  H        11.8419004128       11.2339866096        9.1948329444
  C        14.2189072652       10.0464186143        5.1619764183
  H        20.1890090296        9.7351650653        7.4106043589
  H         9.1539713009        6.3434237303        9.6609169349
  H        14.8345480062        9.7942598837        4.2988261969
  H        13.2210411436        9.6329212900        4.9288049375
  H        14.2221082893       11.1567466770        5.2184369882
  H        10.0814584836       10.2244681969       10.7368280751
      57
 i =     1136, time =      568.000, E =      -287.9375937320
  C        17.1171627370       10.0032347829        5.7511661038
  C        16.2525729664        9.7777855479        6.7985791549
  C        16.8070052295        9.4713442422        8.1008619274
  C        18.2210659338        9.4674749975        8.3154012084
  C        19.0877847097        9.7514182627        7.2459807692
  C        18.5318617683       10.0503410261        5.9351930144
  C        15.8646219791        9.1023774839        9.1045346227
  C        14.4297903749        9.3971219692        8.9431187330
  C        13.9601133302       10.0483662647        7.6834139165
  C        14.7484208718        9.4421003189        6.4898725762
  C        13.6208646555        9.0531063114        9.9792650880
  C        12.0718195366        9.1925327077        9.9137272173
  C        11.6438985266       10.1866975472        8.8488258418
  C        12.3911558675        9.9653511153        7.4803466066
  C        11.4919264966        7.7634456954        9.6349469229
  C        10.6387207973        7.6495497247        8.5374106082
  C         9.7670009021        8.6644382242        8.1328806420
  C        10.1736550473       10.0910797731        8.6193284716
  N         9.4393136349       10.4963045266        9.9443904018
  C         9.0510332798       11.9012505006        9.9077959227
  O        11.4999156399        9.5396766340       11.2241298621
  O        11.7187091794        6.8165870576       10.4107742750
  C        10.2490413824        6.2852936984        8.2272463303
  O         9.1743175674        5.7803693702        8.8251080120
  O         8.7094982215        8.5606449442        7.4897798549
  O        14.1197914714        8.5471319894       11.0975474287
  O        14.5379817920        8.0033766281        6.4490511234
  O        16.3248016847        8.5588062467       10.2118160587
  O        18.7827706869        9.2175047996        9.5477943171
  N        10.8798935028        5.5127746677        7.2980299267
  C         8.1686641193        9.7084955325       10.1886110848
  H        16.7723982690       10.2589443572        4.7709600760
  H        19.1597349543       10.2855656050        5.0283523712
  H         9.9663400662       10.9008349330        7.8398706706
  H        15.2557118371        7.5639523475        5.9290748198
  H        14.3502493875       11.1411168401        7.7458926887
  H        12.0735362654       10.6588622820        6.6669150950
  H        12.0926134945        9.0426797868        7.0393923084
  H        18.0450159194        8.9047015897       10.0867054882
  H        15.2490330763        8.4939306407       10.9200786815
  H         8.4773790117        8.6953347855       10.5509611016
  H         7.6446738148       10.2578726818       10.9485100314
  H         7.5479917446        9.6700100581        9.2380832297
  H         9.7337791568       12.5410715975        9.3950737248
  H         8.1064980859       12.0480974767        9.3615360651
  H         8.8616563724       12.2390572487       10.9335295453
  H        10.7873545722        4.4818002822        7.3727019978
  H        11.7991997760        5.8121750636        7.0600505818
  H        11.8085198787        8.9206796997       11.9039254081
  H        11.8498181360       11.2386620228        9.1942603405
  C        14.2194443762       10.0472482705        5.1654065878
  H        20.1823253845        9.7294797275        7.3966836154
  H         9.1472884398        6.3494384061        9.6503112638
  H        14.8400477684        9.7877078518        4.2828512972
  H        13.2089794348        9.6119849254        4.9238674655
  H        14.2164891413       11.1696543972        5.2271346613
  H        10.0763468163       10.2204283971       10.7286376078
      57
 i =     1137, time =      568.500, E =      -287.9328330331
  C        17.1122360587       10.0028389224        5.7506339909
  C        16.2508589890        9.7782965544        6.7972392500
  C        16.8078667390        9.4709359159        8.0984898198
  C        18.2198463271        9.4654140688        8.3129995958
  C        19.0862239134        9.7522423499        7.2462371450
  C        18.5308185340       10.0562943876        5.9340260555
  C        15.8641241351        9.1012486483        9.1005602910
  C        14.4342673895        9.3935861027        8.9435654697
  C        13.9630676566       10.0459015298        7.6834224999
  C        14.7501311714        9.4375461906        6.4894294843
  C        13.6215696928        9.0565363822        9.9802300630
  C        12.0718475192        9.1935818385        9.9142879394
  C        11.6386710009       10.1896181651        8.8479302064
  C        12.3890358648        9.9680208736        7.4758097738
  C        11.4933225862        7.7636662856        9.6324084857
  C        10.6432027766        7.6507190944        8.5388977290
  C         9.7693059545        8.6641457235        8.1330484560
  C        10.1723993772       10.0901292514        8.6209472993
  N         9.4419934569       10.4984307169        9.9450948277
  C         9.0437049992       11.9006419052        9.9049629383
  O        11.4978995420        9.5406678687       11.2233612077
  O        11.7237102198        6.8164408494       10.4120829022
  C        10.2477509425        6.2855949067        8.2261307846
  O         9.1708082791        5.7817768244        8.8217090553
  O         8.7123623660        8.5586873824        7.4879167391
  O        14.1184147044        8.5440914299       11.1015345501
  O        14.5384321310        8.0048466972        6.4479725472
  O        16.3247831959        8.5551967539       10.2139069483
  O        18.7815854604        9.2164042787        9.5479955662
  N        10.8810501129        5.5145955229        7.3008085983
  C         8.1708061577        9.7072819058       10.1921230014
  H        16.7783792452       10.2523332947        4.7617380206
  H        19.1570848670       10.2846689131        5.0401341405
  H         9.9663675693       10.9032858688        7.8364501560
  H        15.2593131068        7.5612945831        5.9179317480
  H        14.3472372880       11.1353330589        7.7426374121
  H        12.0774679974       10.6605100475        6.6738173962
  H        12.0953394844        9.0469202939        7.0254534508
  H        18.0620925876        8.9123806365       10.0750828007
  H        15.2495684326        8.4949753264       10.9164973678
  H         8.4958368927        8.6958427815       10.5488259837
  H         7.6454642158       10.2651435465       10.9486072524
  H         7.5373740345        9.6813406808        9.2491021230
  H         9.7383955888       12.5515972543        9.4018510536
  H         8.0978663650       12.0455338340        9.3588422599
  H         8.8572324114       12.2360630058       10.9402863103
  H        10.8001906318        4.4681112861        7.3812740308
  H        11.8177287498        5.8045763553        7.0698818313
  H        11.8060695003        8.9229213419       11.9148569967
  H        11.8582523717       11.2415197649        9.1935135186
  C        14.2199842819       10.0481204805        5.1687715710
  H        20.1740947680        9.7238928497        7.3827953488
  H         9.1390696376        6.3538955388        9.6381132768
  H        14.8453814323        9.7811010424        4.2678774987
  H        13.1986742352        9.5925312735        4.9198526333
  H        14.2101629462       11.1806384040        5.2355406593
  H        10.0722435287       10.2171859481       10.7205889221
      57
 i =     1138, time =      569.000, E =      -287.9272148020
  C        17.1076715068       10.0026077843        5.7500821133
  C        16.2491255041        9.7785107507        6.7958855901
  C        16.8086050534        9.4705682784        8.0958663809
  C        18.2187082406        9.4633682521        8.3106677932
  C        19.0845667023        9.7531823209        7.2460300399
  C        18.5297680434       10.0621367111        5.9331862448
  C        15.8635511131        9.1001139520        9.0968561711
  C        14.4390143745        9.3899880564        8.9439298645
  C        13.9659608008       10.0435575551        7.6833378961
  C        14.7519242092        9.4331606063        6.4889289447
  C        13.6221599567        9.0598727984        9.9815314076
  C        12.0721149644        9.1943859845        9.9149857777
  C        11.6336555969       10.1927803735        8.8470044175
  C        12.3871555127        9.9709094226        7.4714544376
  C        11.4949978323        7.7639284082        9.6300956641
  C        10.6476157219        7.6516479405        8.5400253654
  C         9.7713738534        8.6642281279        8.1332446336
  C        10.1710671430       10.0893533514        8.6224117797
  N         9.4444155112       10.5004021568        9.9454614500
  C         9.0362009367       11.9002909919        9.9022828824
  O        11.4959410075        9.5417818580       11.2225289151
  O        11.7287411767        6.8163576385       10.4133504261
  C        10.2465973868        6.2856141415        8.2249112523
  O         9.1673714111        5.7832689187        8.8183078167
  O         8.7152352705        8.5566612128        7.4860194614
  O        14.1169174535        8.5410866385       11.1054811830
  O        14.5389827563        8.0062522454        6.4468780977
  O        16.3246536000        8.5516439460       10.2158928600
  O        18.7805596818        9.2153884513        9.5478116951
  N        10.8820256100        5.5163220448        7.3039492498
  C         8.1729850043        9.7059251000       10.1954562231
  H        16.7833873279       10.2455083982        4.7515747022
  H        19.1538228382       10.2832354045        5.0542062281
  H         9.9650241035       10.9024585946        7.8352180463
  H        15.2611211338        7.5605285959        5.9082134146
  H        14.3420924340       11.1266615579        7.7386706286
  H        12.0814765763       10.6633546883        6.6822888093
  H        12.0983436690        9.0482283784        7.0115534009
  H        18.0751399378        8.9181086239       10.0673306494
  H        15.2491512944        8.4956752208       10.9126527869
  H         8.5128304771        8.6980143960       10.5459589002
  H         7.6453342910       10.2722693848       10.9502639763
  H         7.5288205583        9.6922149534        9.2625237131
  H         9.7450285501       12.5625716725        9.4087054742
  H         8.0894438874       12.0418767972        9.3561667606
  H         8.8533232584       12.2333175547       10.9464175199
  H        10.8122819307        4.4571579467        7.3894211925
  H        11.8373332883        5.7981977247        7.0787656671
  H        11.8043238247        8.9246754119       11.9251501723
  H        11.8669993423       11.2424271378        9.1925197548
  C        14.2204939249       10.0490091696        5.1719692574
  H        20.1649263502        9.7184146674        7.3691598164
  H         9.1292572365        6.3570479584        9.6247348633
  H        14.8498682242        9.7748760917        4.2549410809
  H        13.1911292137        9.5751365662        4.9170303515
  H        14.2031515387       11.1889715847        5.2435249611
  H        10.0696254259       10.2147348047       10.7133116626
      57
 i =     1139, time =      569.500, E =      -287.9223630531
  C        17.1035126092       10.0025593141        5.7494618356
  C        16.2473755984        9.7784208387        6.7945239904
  C        16.8092076747        9.4702383861        8.0930039199
  C        18.2176617278        9.4613448824        8.3084211934
  C        19.0827615529        9.7542413301        7.2453294829
  C        18.5286416266       10.0678278883        5.9327598096
  C        15.8629376936        9.0989481969        9.0934763472
  C        14.4439865449        9.3863472147        8.9442052591
  C        13.9687596643       10.0413077007        7.6831565519
  C        14.7537861735        9.4289770421        6.4883735055
  C        13.6226455681        9.0630874454        9.9831913598
  C        12.0726172601        9.1949558369        9.9158070078
  C        11.6289131433       10.1961574052        8.8460526259
  C        12.3855380395        9.9739421057        7.4673348210
  C        11.4969825254        7.7642115534        9.6280653155
  C        10.6519158979        7.6523235202        8.5407628010
  C         9.7732008569        8.6646781591        8.1334685475
  C        10.1696509936       10.0887766674        8.6237049587
  N         9.4465222114       10.5022211190        9.9454446018
  C         9.0285980370       11.9002552443        9.8997803292
  O        11.4940510611        9.5429852445       11.2216706357
  O        11.7337846641        6.8163526204       10.4145551911
  C        10.2455904458        6.2853692769        8.2236117049
  O         9.1640129040        5.7848286518        8.8148672993
  O         8.7181204511        8.5545712302        7.4840951546
  O        14.1152940510        8.5381404103       11.1093625368
  O        14.5396630831        8.0075573360        6.4457465521
  O        16.3243978924        8.5481669120       10.2177380988
  O        18.7798083180        9.2145055355        9.5471459636
  N        10.8829286209        5.5178894493        7.3074154143
  C         8.1751952520        9.7044656769       10.1986329648
  H        16.7874027828       10.2384091822        4.7408847600
  H        19.1504846184       10.2815228223        5.0696541124
  H         9.9622890167       10.8982952262        7.8362524225
  H        15.2607019103        7.5618992163        5.9002663977
  H        14.3350552774       11.1155212315        7.7340638411
  H        12.0853607458       10.6679008447        6.6917191053
  H        12.1016156487        9.0469260461        6.9979091758
  H        18.0823164543        8.9210851353       10.0648948257
  H        15.2479078678        8.4959557796       10.9086272389
  H         8.5281203984        8.7017768682       10.5424369692
  H         7.6445530608       10.2789261779       10.9533974859
  H         7.5223997357        9.7024353144        9.2780870505
  H         9.7529170860       12.5734063919        9.4159532422
  H         8.0813610615       12.0371615923        9.3535088489
  H         8.8498980298       12.2306963817       10.9514351093
  H        10.8234946011        4.4498797365        7.3970861378
  H        11.8566360960        5.7928130150        7.0870653310
  H        11.8030789031        8.9264133823       11.9341449215
  H        11.8758537283       11.2413682410        9.1912439855
  C        14.2209485110       10.0498849360        5.1749126408
  H        20.1555315796        9.7130583717        7.3560120599
  H         9.1178143356        6.3592549747        9.6107410455
  H        14.8529695779        9.7694165195        4.2448998155
  H        13.1870845389        9.5602919771        4.9156132325
  H        14.1955084404       11.1941081439        5.2509581826
  H        10.0689055990       10.2130675518       10.7073757389
      57
 i =     1140, time =      570.000, E =      -287.9195618679
  C        17.0997359310       10.0027108519        5.7487120790
  C        16.2455882813        9.7780185329        6.7931370054
  C        16.8096702861        9.4699372780        8.0898757107
  C        18.2166994693        9.4593210105        8.3062429836
  C        19.0807278210        9.7554381691        7.2440998073
  C        18.5273474707       10.0734103535        5.9328348136
  C        15.8623116542        9.0977125564        9.0904170626
  C        14.4492073738        9.3826286614        8.9443933491
  C        13.9714686352       10.0390772984        7.6828715236
  C        14.7557297870        9.4249679500        6.4877580284
  C        13.6230457682        9.0662016164        9.9852501285
  C        12.0733564184        9.1953117504        9.9167484914
  C        11.6244335380       10.1997623623        8.8450632568
  C        12.3841789898        9.9770734549        7.4634383953
  C        11.4993327703        7.7644998030        9.6263387950
  C        10.6561237624        7.6527454692        8.5410945519
  C         9.7748139230        8.6654915857        8.1337231979
  C        10.1681240399       10.0884035090        8.6248401066
  N         9.4482954798       10.5039159016        9.9450095549
  C         9.0208654726       11.9005867100        9.8974374456
  O        11.4922115805        9.5442666362       11.2208076495
  O        11.7388994374        6.8164385100       10.4156964812
  C        10.2447220610        6.2848792423        8.2222372605
  O         9.1606898028        5.7864549943        8.8112931831
  O         8.7210627100        8.5523916589        7.4821208621
  O        14.1135156030        8.5352312772       11.1132154263
  O        14.5404986049        8.0087547178        6.4445503450
  O        16.3239995930        8.5447327082       10.2194377355
  O        18.7793840620        9.2137680769        9.5459307659
  N        10.8838806083        5.5192741987        7.3112234130
  C         8.1774648887        9.7029351157       10.2017361981
  H        16.7904930879       10.2308637656        4.7299887997
  H        19.1476556934       10.2797888090        5.0856648249
  H         9.9580765883       10.8908216102        7.8395104798
  H        15.2578467336        7.5655194045        5.8941546131
  H        14.3263287795       11.1023520511        7.7288326001
  H        12.0889776137       10.6747073797        6.7016276623
  H        12.1052332894        9.0435084318        6.9846092247
  H        18.0826907890        8.9209157851       10.0685348004
  H        15.2459358248        8.4957456858       10.9044626911
  H         8.5417423248        8.7069915784       10.5383245825
  H         7.6434262637       10.2848467269       10.9579021374
  H         7.5179760044        9.7119619186        9.2956183659
  H         9.7613957253       12.5836715708        9.4239874541
  H         8.0736059990       12.0313805291        9.3508118669
  H         8.8468534851       12.2280654779       10.9550169550
  H        10.8338321382        4.4467978137        7.4043330598
  H        11.8745819968        5.7881517575        7.0952221461
  H        11.8021358542        8.9285678537       11.9413892715
  H        11.8847626464       11.2384217096        9.1896672863
  C        14.2213376885       10.0507295993        5.1775786208
  H        20.1465140036        9.7077514368        7.3433738915
  H         9.1045300828        6.3609951143        9.5965774676
  H        14.8543401517        9.7649607732        4.2382626893
  H        13.1869750424        9.5481619527        4.9157380526
  H        14.1871847125       11.1957666321        5.2578366173
  H        10.0703764788       10.2121718111       10.7031305639
      57
 i =     1141, time =      570.500, E =      -287.9192900834
  C        17.0964538902       10.0030737323        5.7477997761
  C        16.2438105857        9.7773099915        6.7917549878
  C        16.8099704420        9.4696660291        8.0865731928
  C        18.2158480969        9.4573481341        8.3041986068
  C        19.0784627404        9.7567474474        7.2423548045
  C        18.5258390491       10.0787198297        5.9334993207
  C        15.8617258202        9.0964173532        9.0877807280
  C        14.4545025149        9.3789345014        8.9444927620
  C        13.9739878821       10.0368593337        7.6824855898
  C        14.7576951428        9.4212553980        6.4871006271
  C        13.6233666362        9.0691229054        9.9876664909
  C        12.0743071408        9.1954615031        9.9177713837
  C        11.6203713931       10.2034659852        8.8440592699
  C        12.3831211484        9.9801361939        7.4598892082
  C        11.5020146367        7.7647674654        9.6249957783
  C        10.6601053687        7.6528997839        8.5409969400
  C         9.7761827615        8.6666318893        8.1340020795
  C        10.1665174393       10.0882406336        8.6257993407
  N         9.4496618859       10.5054493184        9.9441513201
  C         9.0132584583       11.9013173822        9.8953194265
  O        11.4904706825        9.5455737676       11.2199865123
  O        11.7439570884        6.8166225868       10.4167343408
  C        10.2440125577        6.2841845262        8.2208444720
  O         9.1574834065        5.7880825994        8.8076212755
  O         8.7239971579        8.5501771292        7.4801469330
  O        14.1116198675        8.5324451383       11.1169357461
  O        14.5414702160        8.0098021053        6.4433168619
  O        16.3234587679        8.5414346439       10.2209273648
  O        18.7792832610        9.2131845224        9.5441982114
  N        10.8849581701        5.5204166197        7.3152519167
  C         8.1797407106        9.7014308821       10.2047445389
  H        16.7926245765       10.2229833492        4.7196320594
  H        19.1460780504       10.2783607883        5.1007789336
  H         9.9524273741       10.8804757061        7.8446962743
  H        15.2526778914        7.5712199008        5.8900002440
  H        14.3164966420       11.0882611397        7.7231941974
  H        12.0920723811       10.6840239636        6.7112170214
  H        12.1091604080        9.0387218990        6.9722777713
  H        18.0764490737        8.9177090445       10.0779666834
  H        15.2433924920        8.4949806002       10.9003715902
  H         8.5532779260        8.7132149048       10.5338719160
  H         7.6423241907       10.2895269646       10.9634719631
  H         7.5154730509        9.7204126931        9.3141667906
  H         9.7695192921       12.5926013135        9.4328443734
  H         8.0664293561       12.0247615383        9.3481028936
  H         8.8441772784       12.2254208575       10.9568110107
  H        10.8428968263        4.4482541745        7.4109683884
  H        11.8896095733        5.7841787929        7.1033075872
  H        11.8013710321        8.9313949842       11.9462797309
  H        11.8933709008       11.2338778440        9.1878631998
  C        14.2216435706       10.0514916140        5.1798642170
  H        20.1387752248        9.7026138191        7.3317104005
  H         9.0896776121        6.3627240295        9.5832354829
  H        14.8537208185        9.7618518192        4.2355961949
  H        13.1910237104        9.5392631225        4.9174889531
  H        14.1784432595       11.1937849379        5.2639177504
  H        10.0741348061       10.2121082251       10.7009059579
      57
 i =     1142, time =      571.000, E =      -287.9210547117
  C        17.0936479864       10.0036615132        5.7466728866
  C        16.2420329021        9.7762896550        6.7903590678
  C        16.8101011450        9.4694145745        8.0830882689
  C        18.2151000903        9.4554106434        8.3022821155
  C        19.0759077504        9.7581819666        7.2400760315
  C        18.5240336476       10.0837796169        5.9348321024
  C        15.8612134130        9.0950362335        9.0855596790
  C        14.4598647051        9.3752440225        8.9445123426
  C        13.9763050025       10.0345608048        7.6819923194
  C        14.7596855480        9.4178290274        6.4864000459
  C        13.6236292600        9.0718639548        9.9904597665
  C        12.0754673777        9.1954260180        9.9188666855
  C        11.6167291765       10.2072491053        8.8430289508
  C        12.3823574892        9.9830717626        7.4566708508
  C        11.5050653892        7.7649995248        9.6240500679
  C        10.6638691728        7.6527899158        8.5404634902
  C         9.7773334431        8.6680853941        8.1343076952
  C        10.1648147714       10.0882699529        8.6266142904
  N         9.4506207943       10.5068371002        9.9428689635
  C         9.0057735801       11.9024767699        9.8934098857
  O        11.4888130406        9.5469042249       11.2192164181
  O        11.7489995107        6.8169123772       10.4176700382
  C        10.2434506084        6.2833130464        8.2194457665
  O         9.1543660485        5.7896998323        8.8037716231
  O         8.7269553457        8.5479106589        7.4781568558
  O        14.1095883170        8.5297715288       11.1205477461
  O        14.5425718157        8.0107070784        6.4420454701
  O        16.3227653152        8.5382513677       10.2222032755
  O        18.7794201684        9.2127093609        9.5419958695
  N        10.8862519175        5.5213187416        7.3195077481
  C         8.1820485576        9.7000054563       10.2077455971
  H        16.7938739054       10.2146473404        4.7101750108
  H        19.1463593604       10.2774829626        5.1141364757
  H         9.9452219733       10.8675997213        7.8514755459
  H        15.2454587827        7.5787921124        5.8875401078
  H        14.3059049363       11.0740773225        7.7172005877
  H        12.0945593671       10.6961896653        6.7201350982
  H        12.1134764363        9.0332593191        6.9611043916
  H        18.0648651740        8.9120394658       10.0921324156
  H        15.2403566194        8.4935941916       10.8964415707
  H         8.5628226626        8.7200709387       10.5292226604
  H         7.6415752392       10.2926766376       10.9699403791
  H         7.5145586300        9.7277419866        9.3332475919
  H         9.7767036281       12.5998565353        9.4427405404
  H         8.0597988666       12.0173660475        9.3453070042
  H         8.8417340679       12.2227066768       10.9567074847
  H        10.8506295399        4.4541768418        7.4170523000
  H        11.9010013033        5.7807729562        7.1115835204
  H        11.8006798753        8.9350994617       11.9486156993
  H        11.9016504965       11.2280330060        9.1858870463
  C        14.2218683975       10.0521457377        5.1817742641
  H        20.1327960101        9.6975909011        7.3210356978
  H         9.0731004893        6.3649354595        9.5711739411
  H        14.8510403394        9.7602182242        4.2370409008
  H        13.1992206439        9.5335956984        4.9208975846
  H        14.1692751007       11.1882583980        5.2692079854
  H        10.0801482570       10.2129526655       10.7006751754
      57
 i =     1143, time =      571.500, E =      -287.9239645953
  C        17.0913436475       10.0044763246        5.7453055265
  C        16.2402773915        9.7749679074        6.7889499748
  C        16.8100524875        9.4691759989        8.0794722638
  C        18.2144590110        9.4535250912        8.3005201165
  C        19.0730617311        9.7597298125        7.2372876267
  C        18.5218916225       10.0885337156        5.9368710721
  C        15.8608169273        9.0935689412        9.0837776571
  C        14.4651943524        9.3715974177        8.9444635227
  C        13.9783676695       10.0321183585        7.6813932643
  C        14.7616709098        9.4147369055        6.4856672524
  C        13.6238513405        9.0743929910        9.9935991151
  C        12.0768167158        9.1952262878        9.9200070117
  C        11.6135674298       10.2110236484        8.8419752416
  C        12.3818906763        9.9857879037        7.4538088499
  C        11.5084678850        7.7651784453        9.6235244324
  C        10.6673638431        7.6524221402        8.5395015075
  C         9.7782743691        8.6698132280        8.1346372743
  C        10.1630304127       10.0884623409        8.6273137662
  N         9.4511665983       10.5080678441        9.9411972731
  C         8.9985257998       11.9040638275        9.8917211329
  O        11.4872485820        9.5482420207       11.2185096214
  O        11.7539862530        6.8173091840       10.4184914031
  C        10.2430303193        6.2823100607        8.2180760450
  O         9.1513637403        5.7912727463        8.7997353932
  O         8.7299184815        8.5456125352        7.4761660006
  O        14.1074376601        8.5272446466       11.1240160379
  O        14.5437658747        8.0114709532        6.4407675014
  O        16.3219224174        8.5352135929       10.2232435418
  O        18.7796694601        9.2122886716        9.5394385375
  N        10.8878121918        5.5219823244        7.3239315791
  C         8.1843814183        9.6987368108       10.2107798258
  H        16.7942905316       10.2058937278        4.7020771008
  H        19.1489716499       10.2773602401        5.1248573763
  H         9.9364252992       10.8528700333        7.8592736522
  H        15.2367818512        7.5877661149        5.8863809153
  H        14.2950944351       11.0609592170        7.7110020536
  H        12.0963776960       10.7111750203        6.7280522688
  H        12.1181724474        9.0278887719        6.9514462673
  H        18.0499734653        8.9048282754       10.1092236076
  H        15.2369377096        8.4915452525       10.8928341665
  H         8.5703597111        8.7269947104       10.5246151323
  H         7.6414946556       10.2939849329       10.9770577311
  H         7.5148342760        9.7338008052        9.3519890613
  H         9.7823511543       12.6050760954        9.4536461919
  H         8.0537713922       12.0093910527        9.3423853407
  H         8.8394100754       12.2199461715       10.9547129120
  H        10.8568387899        4.4641123004        7.4225575504
  H        11.9081167365        5.7779398490        7.1200971016
  H        11.8000257129        8.9396997313       11.9483195289
  H        11.9094702580       11.2213574184        9.1838553955
  C        14.2220178580       10.0526541001        5.1832983176
  H        20.1289736952        9.6927189475        7.3115119900
  H         9.0549199198        6.3679949107        9.5608945592
  H        14.8463936393        9.7601598612        4.2425430114
  H        13.2112273367        9.5311571424        4.9258958948
  H        14.1598171953       11.1795469683        5.2736444160
  H        10.0881307470       10.2148155592       10.7022219681
      57
 i =     1144, time =      572.000, E =      -287.9272261470
  C        17.0895218045       10.0055260805        5.7436658610
  C        16.2385429774        9.7733404247        6.7875048993
  C        16.8098167171        9.4689387656        8.0757280834
  C        18.2139161235        9.4516803115        8.2989107603
  C        19.0699065148        9.7613977485        7.2339879085
  C        18.5193690785       10.0930067347        5.9396423926
  C        15.8605716680        9.0919981130        9.0824211098
  C        14.4704661661        9.3679814699        8.9443604828
  C        13.9801585301       10.0294342577        7.6806834375
  C        14.7636494915        9.4119782261        6.4849037306
  C        13.6240552748        9.0767191901        9.9970898335
  C        12.0783517499        9.1948828213        9.9211807097
  C        11.6108900420       10.2147515605        8.8408838868
  C        12.3817085475        9.9882567175        7.4512697762
  C        11.5122440125        7.7652912529        9.6234201761
  C        10.6705962530        7.6518027864        8.5381170468
  C         9.7790324630        8.6717959307        8.1349922688
  C        10.1611575517       10.0887791477        8.6279485388
  N         9.4513175076       10.5091475616        9.9391655617
  C         8.9915146437       11.9060815652        9.8902338601
  O        11.4857606127        9.5495986675       11.2178571504
  O        11.7589508927        6.8178172154       10.4192013981
  C        10.2427344855        6.2812105508        8.2167490679
  O         9.1484583384        5.7927994126        8.7954626556
  O         8.7329074230        8.5432702851        7.4741597428
  O        14.1051573851        8.5248601477       11.1273573357
  O        14.5450182413        8.0121162851        6.4395064029
  O        16.3209254263        8.5323052410       10.2240477721
  O        18.7799026122        9.2118592141        9.5366163765
  N        10.8896880755        5.5224385512        7.3285288394
  C         8.1867705917        9.6976803723       10.2139299380
  H        16.7939337698       10.1966652432        4.6955767050
  H        19.1541617111       10.2781056180        5.1325762172
  H         9.9258672385       10.8368919201        7.8674914946
  H        15.2273294573        7.5976563118        5.8859266328
  H        14.2844452614       11.0498729697        7.7046579734
  H        12.0975800298       10.7289190773        6.7349640412
  H        12.1232729906        9.0232371553        6.9434572671
  H        18.0336993003        8.8969503520       10.1275125782
  H        15.2331846892        8.4887781137       10.8896570358
  H         8.5760541676        8.7334696611       10.5202285161
  H         7.6423457407       10.2932386746       10.9847049727
  H         7.5158267928        9.7385689659        9.3697592744
  H         9.7860891036       12.6081139601        9.4655914099
  H         8.0482913086       12.0009385010        9.3392530140
  H         8.8370380506       12.2171550915       10.9509516274
  H        10.8614470019        4.4773964585        7.4275609179
  H        11.9107537423        5.7756976567        7.1289431667
  H        11.7994190383        8.9451421980       11.9455182216
  H        11.9168525283       11.2142994846        9.1818801825
  C        14.2221091988       10.0529878853        5.1844708215
  H        20.1273893155        9.6879752651        7.3031170058
  H         9.0350423064        6.3721439066        9.5524857443
  H        14.8399631681        9.7616931201        4.2518876066
  H        13.2266132862        9.5317472690        4.9324157091
  H        14.1500652639       11.1681101103        5.2772633922
  H        10.0977537742       10.2178487678       10.7051679772
      57
 i =     1145, time =      572.500, E =      -287.9301535029
  C        17.0881730232       10.0068102196        5.7417428959
  C        16.2368420204        9.7714118768        6.7860068779
  C        16.8093875108        9.4686917792        8.0718833676
  C        18.2134652085        9.4498774675        8.2974611068
  C        19.0664634919        9.7631798735        7.2302014648
  C        18.5164633076       10.0972028459        5.9431206729
  C        15.8605143851        9.0903183269        9.0814823147
  C        14.4756190764        9.3644056722        8.9442199448
  C        13.9816522693       10.0264350160        7.6798629846
  C        14.7656067830        9.4095712823        6.4841163840
  C        13.6242628311        9.0788376426       10.0009126216
  C        12.0800606635        9.1944175749        9.9223688260
  C        11.6087157693       10.2183688251        8.8397452120
  C        12.3817980260        9.9904590237        7.4490267997
  C        11.5163884141        7.7653256176        9.6237328257
  C        10.6735559752        7.6509427341        8.5363299851
  C         9.7796305622        8.6740007762        8.1353715035
  C        10.1592042509       10.0891727145        8.6285733050
  N         9.4510962013       10.5100736202        9.9368238789
  C         8.9847762572       11.9085095274        9.8889343837
  O        11.4843393734        9.5509853484       11.2172442176
  O        11.7638974455        6.8184367106       10.4197997202
  C        10.2425447293        6.2800589331        8.2154852647
  O         9.1456506773        5.7942785646        8.7909470152
  O         8.7359250337        8.5408862056        7.4721345500
  O        14.1027528038        8.5226290284       11.1305666337
  O        14.5462768422        8.0126674079        6.4383023101
  O        16.3197772227        8.5295282832       10.2246122655
  O        18.7800057022        9.2113672688        9.5336257648
  N        10.8918982412        5.5227321838        7.3332797657
  C         8.1892364759        9.6968936608       10.2172543631
  H        16.7928506485       10.1869872732        4.6908588319
  H        19.1618624818       10.2797403578        5.1372533629
  H         9.9134082932       10.8204533223        7.8753828143
  H        15.2179947514        7.6078219714        5.8854451642
  H        14.2743626495       11.0417619799        7.6982591347
  H        12.0982853779       10.7490464635        6.7410091437
  H        12.1287381688        9.0198690167        6.9372938336
  H        18.0177831204        8.8892159034       10.1453178125
  H        15.2291548716        8.4852582797       10.8870380527
  H         8.5800594475        8.7389199666       10.5162664754
  H         7.6443392422       10.2902835929       10.9927650053
  H         7.5170345145        9.7420125202        9.3858200119
  H         9.7876423354       12.6089099964        9.4784565107
  H         8.0433285816       11.9921703803        9.3358421402
  H         8.8344479734       12.2143959621       10.9456822369
  H        10.8643468284        4.4929898193        7.4321243343
  H        11.9089518926        5.7741367798        7.1380961314
  H        11.7989325040        8.9512194683       11.9405163001
  H        11.9238007175       11.2073882211        9.1801023565
  C        14.2221685536       10.0531169873        5.1853358703
  H        20.1278998663        9.6833864230        7.2958583462
  H         9.0135368017        6.3774106741        9.5458190232
  H        14.8320980757        9.7647675796        4.2646229450
  H        13.2446367481        9.5350420001        4.9403004785
  H        14.1400619993       11.1546441393        5.2801001222
  H        10.1085438483       10.2221997203       10.7090139249
      57
 i =     1146, time =      573.000, E =      -287.9321932338
  C        17.0872778776       10.0083293425        5.7395317901
  C        16.2351830276        9.7691809939        6.7844308323
  C        16.8087589504        9.4684221659        8.0679533912
  C        18.2130968686        9.4481119365        8.2961692583
  C        19.0627616308        9.7650732744        7.2259487583
  C        18.5131892582       10.1011509001        5.9472540423
  C        15.8606800829        9.0885199251        9.0809462953
  C        14.4806092182        9.3608663583        8.9440596307
  C        13.9828371391       10.0230562805        7.6789307424
  C        14.7675352266        9.4075247182        6.4833097202
  C        13.6244970234        9.0807528824       10.0050577490
  C        12.0819375652        9.1938512229        9.9235571619
  C        11.6070503175       10.2218252901        8.8385438839
  C        12.3821435539        9.9924093196        7.4470373336
  C        11.5209048988        7.7652710424        9.6244500635
  C        10.6762483301        7.6498519581        8.5341615464
  C         9.7800955449        8.6764006459        8.1357747115
  C        10.1571747035       10.0895932374        8.6292491217
  N         9.4505294743       10.5108477284        9.9342202121
  C         8.9783119746       11.9113229195        9.8877990096
  O        11.4829670894        9.5524255213       11.2166443034
  O        11.7688511197        6.8191691766       10.4202899223
  C        10.2424385101        6.2788976612        8.2142979970
  O         9.1429307191        5.7957249615        8.7861853086
  O         8.7389854617        8.5384545881        7.4700778965
  O        14.1002226774        8.5205530384       11.1336506133
  O        14.5474887851        8.0131537594        6.4371957251
  O        16.3184784312        8.5268736889       10.2249380731
  O        18.7798901372        9.2107681219        9.5305346942
  N        10.8944483778        5.5229264761        7.3381849223
  C         8.1918096411        9.6964214596       10.2208140166
  H        16.7910738180       10.1768774925        4.6879775870
  H        19.1717293431       10.2822045627        5.1392507276
  H         9.8988511296       10.8043217149        7.8821811179
  H        15.2097114997        7.6176149187        5.8841199395
  H        14.2651374113       11.0373068051        7.6918640544
  H        12.0986796606       10.7710618808        6.7465027754
  H        12.1345099607        9.0182162381        6.9330207877
  H        18.0034972797        8.8822361681       10.1613081131
  H        15.2248814173        8.4809487686       10.8850859083
  H         8.5825647918        8.7428168335       10.5128990962
  H         7.6476333950       10.2850299566       11.0012010171
  H         7.5179822680        9.7441321117        9.3995647963
  H         9.7868811028       12.6075275947        9.4920921371
  H         8.0388305152       11.9832240491        9.3320762369
  H         8.8314450064       12.2117458318       10.9392592354
  H        10.8654524247        4.5096097573        7.4363454385
  H        11.9030374315        5.7733932716        7.1474996647
  H        11.7986913470        8.9576338819       11.9337604286
  H        11.9303661532       11.2011350860        9.1786628897
  C        14.2222332922       10.0530169533        5.1859615701
  H        20.1301379979        9.6789835133        7.2896900765
  H         8.9904647491        6.3836434333        9.5404657080
  H        14.8232659771        9.7692709478        4.2801264458
  H        13.2643662857        9.5405707128        4.9493605938
  H        14.1297978135       11.1399644888        5.2822287781
  H        10.1200177408       10.2280141740       10.7132223670
      57
 i =     1147, time =      573.500, E =      -287.9330170478
  C        17.0868252398       10.0100568901        5.7370755729
  C        16.2336021042        9.7666824963        6.7827740695
  C        16.8079375211        9.4681205059        8.0640151730
  C        18.2128056767        9.4464071960        8.2950482845
  C        19.0589029910        9.7670420524        7.2213262944
  C        18.5096364242       10.1048273111        5.9518930971
  C        15.8610976664        9.0866228090        9.0808024996
  C        14.4853162183        9.3574138837        8.9439008287
  C        13.9836942168       10.0193167330        7.6779019420
  C        14.7693976903        9.4058768301        6.4825009560
  C        13.6247773095        9.0824420544       10.0094469970
  C        12.0839474338        9.1932136105        9.9247137721
  C        11.6059197478       10.2250225124        8.8372826223
  C        12.3827228346        9.9941152815        7.4452868206
  C        11.5257215361        7.7651197223        9.6255394713
  C        10.6786425747        7.6485597963        8.5316744927
  C         9.7804485152        8.6789287426        8.1361946370
  C        10.1551060812       10.0899875460        8.6300237088
  N         9.4496553704       10.5114623043        9.9314458834
  C         8.9722103230       11.9144405097        9.8868166029
  O        11.4816447827        9.5539262323       11.2160322211
  O        11.7737720144        6.8200038273       10.4206695360
  C        10.2423916814        6.2777892842        8.2132156074
  O         9.1403288290        5.7971388661        8.7812653104
  O         8.7420551758        8.5360082571        7.4680078670
  O        14.0976066457        8.5186637257       11.1365690439
  O        14.5485856781        8.0135952047        6.4362423106
  O        16.3170514525        8.5243722090       10.2250239359
  O        18.7794947634        9.2100375513        9.5274401287
  N        10.8972827878        5.5230948049        7.3431728241
  C         8.1944790666        9.6963012374       10.2246001593
  H        16.7886529158       10.1665351327        4.6869102292
  H        19.1830076411       10.2853325301        5.1392085342
  H         9.8822380698       10.7894679202        7.8870502747
  H        15.2034795037        7.6262781916        5.8811817472
  H        14.2570930751       11.0368941771        7.6856210878
  H        12.0989851692       10.7939919941        6.7517729147
  H        12.1404036432        9.0185957787        6.9306904915
  H        17.9919320174        8.8765542411       10.1742286483
  H        15.2204551500        8.4758917241       10.8839236658
  H         8.5837242869        8.7446535306       10.5103113847
  H         7.6522685832       10.2775524404       11.0098999493
  H         7.5182627683        9.7449150510        9.4103278366
  H         9.7838381835       12.6041765922        9.5060690376
  H         8.0348161883       11.9743785956        9.3279463883
  H         8.8278698378       12.2093403114       10.9322360438
  H        10.8646780568        4.5254781831        7.4402723241
  H        11.8937389464        5.7736624441        7.1568906248
  H        11.7988709228        8.9638971014       11.9259368140
  H        11.9365098442       11.1961103922        9.1777166625
  C        14.2223508680       10.0526747387        5.1864285005
  H        20.1335260226        9.6748853979        7.2846361425
  H         8.9663181283        6.3904304068        9.5358635456
  H        14.8142225645        9.7749423466        4.2973086939
  H        13.2843037849        9.5476071156        4.9592033173
  H        14.1194034393       11.1252453034        5.2837190983
  H        10.1315052975       10.2353108739       10.7171911466
      57
 i =     1148, time =      574.000, E =      -287.9327085199
  C        17.0867860033       10.0119849803        5.7343982979
  C        16.2321127224        9.7639203605        6.7810100454
  C        16.8069241370        9.4677730955        8.0600887938
  C        18.2125788435        9.4447620621        8.2940858425
  C        19.0549452224        9.7690743021        7.2163789578
  C        18.5058621687       10.1082721376        5.9569257813
  C        15.8617932855        9.0846220836        9.0810297721
  C        14.4896952696        9.3540461040        8.9437628437
  C        13.9842339024       10.0152228596        7.6767801384
  C        14.7711857399        9.4046331115        6.4816954353
  C        13.6251256922        9.0839125736       10.0140584355
  C        12.0860824099        9.1925262415        9.9258253338
  C        11.6053211708       10.2279220590        8.8359475579
  C        12.3835191394        9.9956316788        7.4437348106
  C        11.5308264366        7.7648658861        9.6269699409
  C        10.6807525236        7.6470821229        8.5289074294
  C         9.7807186431        8.6815510039        8.1366294821
  C        10.1530046815       10.0903201686        8.6309424307
  N         9.4485039204       10.5119245985        9.9285540726
  C         8.9664512395       11.9178103018        9.8859562423
  O        11.4803522075        9.5555186118       11.2153693972
  O        11.7786947979        6.8209393120       10.4209447492
  C        10.2423766117        6.2767798322        8.2122452453
  O         9.1378337574        5.7985449493        8.7762175415
  O         8.7451440664        8.5335459150        7.4659117087
  O        14.0949085393        8.5169592762       11.1393282731
  O        14.5495310394        8.0140102778        6.4354695093
  O        16.3155009498        8.5220147550       10.2248756912
  O        18.7787794757        9.2091527345        9.5243771742
  N        10.9003606481        5.5233163596        7.3482488836
  C         8.1972661303        9.6965446130       10.2286367951
  H        16.7856009295       10.1560331478        4.6874719071
  H        19.1949240481       10.2889560754        5.1379784739
  H         9.8634545034       10.7764766727        7.8893983626
  H        15.1999417160        7.6333487939        5.8760180345
  H        14.2502952287       11.0404105072        7.6795789191
  H        12.0994452166       10.8171159150        6.7572584777
  H        12.1462839515        9.0211454858        6.9302103532
  H        17.9836315242        8.8724551248       10.1833693571
  H        15.2159002867        8.4700808929       10.8836221852
  H         8.5837103141        8.7441190090       10.5085852616
  H         7.6582622260       10.2679347032       11.0189263770
  H         7.5176249970        9.7443943294        9.4178673808
  H         9.7786937038       12.5991710534        9.5200988556
  H         8.0312472232       11.9657815383        9.3234025892
  H         8.8235159492       12.2072845913       10.9251418670
  H        10.8619756704        4.5389746378        7.4440155596
  H        11.8820046178        5.7751720833        7.1660850322
  H        11.7996714512        8.9695643986       11.9177120774
  H        11.9422842203       11.1927049083        9.1773724996
  C        14.2225781771       10.0520903033        5.1868466890
  H        20.1374170889        9.6711619249        7.2806089883
  H         8.9413109768        6.3973510067        9.5312501794
  H        14.8057310381        9.7815107322        4.3150946920
  H        13.3030140612        9.5553525583        4.9695144734
  H        14.1088432108       11.1115072433        5.2846945369
  H        10.1425291957       10.2441440005       10.7204243784
      57
 i =     1149, time =      574.500, E =      -287.9316972968
  C        17.0871310689       10.0141157677        5.7315185230
  C        16.2307220574        9.7608818811        6.7791010074
  C        16.8057157832        9.4673636634        8.0561719070
  C        18.2124008988        9.4431678554        8.2932587552
  C        19.0509259607        9.7711670783        7.2111301541
  C        18.5019064700       10.1115462252        5.9622605688
  C        15.8627935167        9.0825014626        9.0816103900
  C        14.4937272168        9.3507416926        8.9436642059
  C        13.9844772035       10.0107903255        7.6755632330
  C        14.7729010716        9.4037929075        6.4808936221
  C        13.6255657609        9.0851800226       10.0188952275
  C        12.0883479816        9.1918062014        9.9268859647
  C        11.6052506241       10.2305119302        8.8345187120
  C        12.3845248942        9.9970337861        7.4423420712
  C        11.5362350208        7.7645035965        9.6287145924
  C        10.6826059020        7.6454268764        8.5258866061
  C         9.7809359778        8.6842475005        8.1370793527
  C        10.1508599085       10.0905756944        8.6320364441
  N         9.4470943331       10.5122468868        9.9255781419
  C         8.9609699996       11.9213920547        9.8851828214
  O        11.4790624513        9.5572434608       11.2146125939
  O        11.7836789003        6.8219796740       10.4211232924
  C        10.2423639629        6.2759104445        8.2113858039
  O         9.1354187196        5.7999743724        8.7710488338
  O         8.7482782264        8.5310538392        7.4637639270
  O        14.0921162406        8.5154267021       11.1419510163
  O        14.5503158652        8.0144056485        6.4348833232
  O        16.3138221617        8.5197793557       10.2244977126
  O        18.7777148139        9.2080924004        9.5213506063
  N        10.9036401308        5.5236594182        7.3534548284
  C         8.2002019803        9.6971465128       10.2329521974
  H        16.7818966475       10.1453988907        4.6893869199
  H        19.2067194101       10.2929227298        5.1364475600
  H         9.8423549826       10.7656404720        7.8888647366
  H        15.1993663554        7.6386259506        5.8682746499
  H        14.2446709670       11.0473781173        7.6737517008
  H        12.1002995184       10.8398368522        6.7634072654
  H        12.1520167098        9.0258790051        6.9314205691
  H        17.9788778650        8.8700933663       10.1882954926
  H        15.2112103249        8.4634841598       10.8842324727
  H         8.5826481076        8.7410535685       10.5077373836
  H         7.6656097256       10.2562656536       11.0284529980
  H         7.5159852285        9.7425975372        9.4222126775
  H         9.7717371409       12.5928995724        9.5339258235
  H         8.0280823850       11.9575296666        9.3183812286
  H         8.8181475039       12.2056729689       10.9184940911
  H        10.8572900094        4.5486653261        7.4476851683
  H        11.8689768938        5.7782096409        7.1748966675
  H        11.8013070844        8.9742206148       11.9097097283
  H        11.9477506154       11.1911784647        9.1777043073
  C        14.2229775779       10.0512749294        5.1873436199
  H        20.1411635335        9.6678751570        7.2774915645
  H         8.9155510947        6.4039953330        9.5258114427
  H        14.7986140698        9.7886894736        4.3323447818
  H        13.3190220762        9.5629546446        4.9800097632
  H        14.0980094285       11.0996719238        5.2852911993
  H        10.1527187281       10.2545804864       10.7225101471
      57
 i =     1150, time =      575.000, E =      -287.9307350525
  C        17.0878284057       10.0164244113        5.7284990715
  C        16.2294571789        9.7575912297        6.7770323084
  C        16.8043265426        9.4668803513        8.0523116666
  C        18.2122570001        9.4416381655        8.2925484557
  C        19.0469316242        9.7732887272        7.2056760942
  C        18.4978560406       10.1146684040        5.9677381171
  C        15.8641087251        9.0802710204        9.0825224723
  C        14.4973424042        9.3475211186        8.9436247862
  C        13.9844465054       10.0061160678        7.6742649551
  C        14.7745234930        9.4033677342        6.4801057407
  C        13.6261150390        9.0862434349       10.0238987141
  C        12.0907224162        9.1910791702        9.9278774741
  C        11.6057098843       10.2327583931        8.8329965273
  C        12.3857259094        9.9983874577        7.4411001994
  C        11.5418937856        7.7640329929        9.6307215780
  C        10.6842077257        7.6436233750        8.5226790435
  C         9.7811274580        8.6869633738        8.1375383094
  C        10.1486798221       10.0907575734        8.6332985522
  N         9.4454584485       10.5124395820        9.9225850983
  C         8.9557591827       11.9250942621        9.8844749109
  O        11.4777675361        9.5591168875       11.2137316294
  O        11.7887162882        6.8231156905       10.4212105862
  C        10.2423238029        6.2752339741        8.2106440452
  O         9.1330852712        5.8014351808        8.7658305112
  O         8.7514433873        8.5285514381        7.4615654070
  O        14.0892516225        8.5140711047       11.1444281005
  O        14.5509473480        8.0147664685        6.4344756841
  O        16.3120304346        8.5176730357       10.2238977827
  O        18.7762947591        9.2068532271        9.5183938171
  N        10.9070226719        5.5241587876        7.3587758291
  C         8.2032746352        9.6980755862       10.2375023036
  H        16.7775496266       10.1348035988        4.6922769156
  H        19.2175080454       10.2970452247        5.1354737936
  H         9.8191663706       10.7571289580        7.8853697626
  H        15.2016135340        7.6420957488        5.8580501071
  H        14.2401488976       11.0569314482        7.6682316716
  H        12.1017579759       10.8613056421        6.7705350312
  H        12.1573633965        9.0326160368        6.9340848268
  H        17.9778778462        8.8695782489       10.1886762315
  H        15.2064332294        8.4561588187       10.8857800451
  H         8.5806204396        8.7355040584       10.5077383782
  H         7.6741632985       10.2428324755       11.0385882070
  H         7.5134567023        9.7395701870        9.4235621389
  H         9.7634804660       12.5859271506        9.5470770896
  H         8.0253398912       11.9498228367        9.3128935467
  H         8.8115949106       12.2046116189       10.9128823589
  H        10.8506425795        4.5533480979        7.4512981734
  H        11.8561682715        5.7830666063        7.1829833565
  H        11.8039523028        8.9774454438       11.9025839909
  H        11.9528641849       11.1916783121        9.1787406808
  C        14.2236025322       10.0502638404        5.1880478806
  H        20.1441005284        9.6651380914        7.2752041923
  H         8.8894958601        6.4098961528        9.5188477905
  H        14.7938412141        9.7960736944        4.3476035545
  H        13.3306436763        9.5694434248        4.9902726057
  H        14.0869301870       11.0906978841        5.2856323568
  H        10.1616199884       10.2665249290       10.7230780282
      57
 i =     1151, time =      575.500, E =      -287.9307432022
  C        17.0888311805       10.0188558512        5.7254459472
  C        16.2283585262        9.7541147703        6.7748165710
  C        16.8027926803        9.4663180356        8.0485975228
  C        18.2121313226        9.4402045818        8.2919356383
  C        19.0430875478        9.7753809730        7.2001861094
  C        18.4938373191       10.1176237232        5.9731386392
  C        15.8657221194        9.0779684059        9.0837292623
  C        14.5004415462        9.3444395431        8.9436631515
  C        13.9841727472       10.0013710194        7.6729163563
  C        14.7760164401        9.4033645761        6.4793503421
  C        13.6267813532        9.0870942262       10.0289486372
  C        12.0931556071        9.1903788089        9.9287734248
  C        11.6066879978       10.2346223827        8.8314043664
  C        12.3870963169        9.9997491103        7.4400261971
  C        11.5476787805        7.7634637523        9.6329077248
  C        10.6855509763        7.6417253458        8.5193944305
  C         9.7813176876        8.6896119009        8.1379945959
  C        10.1464879696       10.0908909685        8.6346769274
  N         9.4436467154       10.5125161519        9.9196717415
  C         8.9508529270       11.9287771802        9.8838251304
  O        11.4764793941        9.5611227519       11.2127181195
  O        11.7937394781        6.8243223839       10.4212135041
  C        10.2422275565        6.2748061258        8.2100296095
  O         9.1308570243        5.8029105932        8.7606880224
  O         8.7545869246        8.5260886992        7.4593430644
  O        14.0863693360        8.5129075178       11.1467275619
  O        14.5514534799        8.0150598260        6.4342177630
  O        16.3101630773        8.5157244150       10.2230944249
  O        18.7745463999        9.2054542305        9.5155639736
  N        10.9103603458        5.5247962516        7.3641424614
  C         8.2064283459        9.6992636349       10.2421704571
  H        16.7726232519       10.1245424932        4.6956522927
  H        19.2263923769       10.3011147402        5.1357959251
  H         9.7945550674       10.7508915122        7.8792368189
  H        15.2060633672        7.6439796794        5.8459664206
  H        14.2366466331       11.0678563523        7.6631721370
  H        12.1039687447       10.8805385621        6.7787735482
  H        12.1620057391        9.0409203082        6.9378430192
  H        17.9806551208        8.8709177604       10.1844337458
  H        15.2016703393        8.4482696956       10.8882307022
  H         8.5777028921        8.7278090274       10.5084848202
  H         7.6836056808       10.2281574086       11.0493579565
  H         7.5103593460        9.7354214087        9.4223672938
  H         9.7546787396       12.5789940685        9.5589178438
  H         8.0230768996       11.9429318126        9.3070352020
  H         8.8038002756       12.2041845514       10.9088669521
  H        10.8422180074        4.5524821978        7.4547647200
  H        11.8453056749        5.7899471292        7.1899077347
  H        11.8076701511        8.9789386611       11.8968930610
  H        11.9574862658       11.1941521560        9.1804345053
  C        14.2244778488       10.0491169638        5.1890670389
  H        20.1456296405        9.6630846626        7.2736743508
  H         8.8639007859        6.4146096469        9.5098817258
  H        14.7923299764        9.8031876330        4.3593415890
  H        13.3363957630        9.5739100139        4.9998200324
  H        14.0757814682       11.0853529008        5.2858236491
  H        10.1687630741       10.2796827115       10.7218633068
      57
 i =     1152, time =      576.000, E =      -287.9323647818
  C        17.0900960842       10.0213811365        5.7224309239
  C        16.2274489388        9.7504818630        6.7724457727
  C        16.8011386709        9.4656672553        8.0450683672
  C        18.2120043166        9.4388800542        8.2913848724
  C        19.0394580864        9.7774108983        7.1947688051
  C        18.4899148011       10.1204355041        5.9783204456
  C        15.8676204351        9.0756058769        9.0852016070
  C        14.5029834740        9.3415100654        8.9437950852
  C        13.9836905685        9.9966741178        7.6715347091
  C        14.7773658864        9.4037758587        6.4786355103
  C        13.6275750927        9.0877409998       10.0339836108
  C        12.0956262259        9.1897285623        9.9295630221
  C        11.6081730533       10.2361116648        8.8297526802
  C        12.3886276274       10.0011919152        7.4391331908
  C        11.5535324387        7.7628040651        9.6352092775
  C        10.6866529941        7.6397669881        8.5161053842
  C         9.7815321335        8.6921409886        8.1384417600
  C        10.1442722828       10.0910211773        8.6361103009
  N         9.4416880664       10.5124966545        9.9168911990
  C         8.9462078871       11.9323478711        9.8832271302
  O        11.4752013428        9.5632536060       11.2115689645
  O        11.7987416929        6.8255858833       10.4211423443
  C        10.2420473933        6.2746677204        8.2095379924
  O         9.1287257713        5.8043931846        8.7556709609
  O         8.7576929349        8.5236863237        7.4570984245
  O        14.0834882692        8.5119294721       11.1488534514
  O        14.5518887217        8.0152493366        6.4340578258
  O        16.3082363806        8.5139337762       10.2221021590
  O        18.7724950482        9.2039068916        9.5128715143
  N        10.9135524007        5.5255093186        7.3695546838
  C         8.2096386835        9.7006328395       10.2468824842
  H        16.7671382764       10.1147734716        4.6990317768
  H        19.2327793768       10.3050109526        5.1379508795
  H         9.7690617909       10.7465185101        7.8710507100
  H        15.2118187038        7.6447272612        5.8328090772
  H        14.2340015910       11.0789879670        7.6586532486
  H        12.1070421524       10.8969723376        6.7882225096
  H        12.1656861232        9.0502891601        6.9422968757
  H        17.9870402830        8.8740127682       10.1757455654
  H        15.1969595174        8.4399120883       10.8915305738
  H         8.5739247291        8.7184297418       10.5098147139
  H         7.6936753265       10.2126480425       11.0609259768
  H         7.5071038736        9.7302537174        9.4192883908
  H         9.7460697729       12.5727918901        9.5690000658
  H         8.0213203689       11.9370081877        9.3008522240
  H         8.7946761624       12.2044162889       10.9067750308
  H        10.8322252970        4.5464110420        7.4579714903
  H        11.8377716354        5.7990249914        7.1953777790
  H        11.8124421682        8.9786548173       11.8928528971
  H        11.9615083066       11.1983721348        9.1826910722
  C        14.2256024278       10.0478838058        5.1904816228
  H        20.1453403403        9.6617970977        7.2727906317
  H         8.8391564029        6.4178941135        9.4985431679
  H        14.7946691461        9.8097298634        4.3665536742
  H        13.3355601179        9.5758272154        5.0084007087
  H        14.0646410843       11.0838992934        5.2859447348
  H        10.1738855294       10.2938579537       10.7187272906
      57
 i =     1153, time =      576.500, E =      -287.9355656820
  C        17.0916032066       10.0240190707        5.7194671001
  C        16.2267340539        9.7466538657        6.7698704444
  C        16.7993606759        9.4649068939        8.0416953080
  C        18.2118528511        9.4376540217        8.2908454079
  C        19.0360275980        9.7793834431        7.1894346925
  C        18.4860662039       10.1231767869        5.9832514724
  C        15.8698180345        9.0731520305        9.0869392023
  C        14.5049812045        9.3386902401        8.9440374181
  C        13.9830237830        9.9920508494        7.6701127920
  C        14.7785838958        9.4045983633        6.4779557633
  C        13.6285189593        9.0882052613       10.0390356604
  C        12.0981598594        9.1891387534        9.9302525053
  C        11.6101817787       10.2372730462        8.8280252928
  C        12.3903448850       10.0028126247        7.4384299656
  C        11.5595071767        7.7620523020        9.6376048355
  C        10.6875520983        7.6377470759        8.5128225188
  C         9.7817983910        8.6945474406        8.1388815993
  C        10.1419726944       10.0912052061        8.6375489608
  N         9.4395702717       10.5124029224        9.9142378181
  C         8.9416897669       11.9357871446        9.8826754200
  O        11.4739210172        9.5655285104       11.2102747253
  O        11.8038088461        6.8269141822       10.4210069931
  C        10.2417551718        6.2748520894        8.2091523092
  O         9.1266420809        5.8058952501        8.7507214264
  O         8.7608017192        8.5213213702        7.4547923172
  O        14.0805722815        8.5111106652       11.1508526391
  O        14.5523221772        8.0152998254        6.4339343674
  O        16.3062302470        8.5122675220       10.2209171666
  O        18.7701389647        9.2021992035        9.5102662131
  N        10.9165800330        5.5262110650        7.3751147693
  C         8.2129380955        9.7021191455       10.2516477555
  H        16.7610240932       10.1054641296        4.7020198534
  H        19.2363553104       10.3087262539        5.1423329167
  H         9.7428581273       10.7433880284        7.8614153910
  H        15.2179850473        7.6448648007        5.8192348303
  H        14.2320153985       11.0894342340        7.6546691352
  H        12.1110998318       10.9104893056        6.7990545879
  H        12.1682093130        9.0603013222        6.9470950178
  H        17.9968403891        8.8787430767       10.1628217555
  H        15.1922437800        8.4310353437       10.8956651452
  H         8.5692280818        8.7077628758       10.5115602836
  H         7.7042839601       10.1964300393       11.0736741246
  H         7.5040944055        9.7240907278        9.4150097297
  H         9.7382376663       12.5678781888        9.5771027146
  H         8.0200677957       11.9320772134        9.2942817572
  H         8.7840057465       12.2052926763       10.9067117167
  H        10.8207754532        4.5360404665        7.4608095501
  H        11.8343929887        5.8105176158        7.1992797903
  H        11.8182273068        8.9767517202       11.8903472575
  H        11.9648662630       11.2040655201        9.1854164983
  C        14.2269614941       10.0465810940        5.1923508714
  H        20.1429682252        9.6613214408        7.2724296506
  H         8.8151333678        6.4197026301        9.4844350530
  H        14.8011385227        9.8156515752        4.3688353336
  H        13.3281116618        9.5750732701        5.0160432593
  H        14.0534268892       11.0862001741        5.2860388245
  H        10.1768968468       10.3091002363       10.7135650436
      57
 i =     1154, time =      577.000, E =      -287.9394969493
  C        17.0932990846       10.0267274290        5.7166339451
  C        16.2262393367        9.7426812182        6.7671031546
  C        16.7974981034        9.4640328974        8.0385315534
  C        18.2116562900        9.4365480963        8.2902755568
  C        19.0328534937        9.7812554890        7.1843263487
  C        18.4823503287       10.1258504333        5.9877898469
  C        15.8722730310        9.0706340362        9.0889045786
  C        14.5063974694        9.3360065391        8.9444016625
  C        13.9822066498        9.9876286872        7.6686785984
  C        14.7796517434        9.4058118781        6.4773225761
  C        13.6296125320        9.0884952588       10.0440142406
  C        12.1007227579        9.1886339912        9.9308318721
  C        11.6126905887       10.2381281586        8.8262502677
  C        12.3922387362       10.0046646559        7.4379553807
  C        11.5655140300        7.7612262238        9.6400163253
  C        10.6882615325        7.6357133578        8.5096348280
  C         9.7821365710        8.6967696235        8.1393050111
  C        10.1395802528       10.0914983206        8.6389014195
  N         9.4373250965       10.5122598543        9.9117648862
  C         8.9372775823       11.9390026854        9.8821898524
  O        11.4726647026        9.5679018206       11.2088681514
  O        11.8089050021        6.8282820858       10.4208207223
  C        10.2413301310        6.2753885868        8.2088635992
  O         9.1246088090        5.8073855424        8.7458885727
  O         8.7638772769        8.5190294024        7.4524419248
  O        14.0776541630        8.5104458457       11.1527247090
  O        14.5528104794        8.0151752760        6.4337902415
  O        16.3041718509        8.5107335447       10.2195618683
  O        18.7675424014        9.2003643749        9.5077486711
  N        10.9193842417        5.5267798972        7.3807895228
  C         8.2162786771        9.7036179170       10.2563629258
  H        16.7543700660       10.0968046513        4.7042028271
  H        19.2368341321       10.3121996975        5.1490871369
  H         9.7167955589       10.7409303901        7.8512210550
  H        15.2235571394        7.6448884924        5.8062156752
  H        14.2305732953       11.0981660807        7.6513152972
  H        12.1161362734       10.9207423666        6.8111026586
  H        12.1693028362        9.0702506192        6.9517596964
  H        18.0094845700        8.8848021743       10.1463516675
  H        15.1875686631        8.4218050011       10.9005152238
  H         8.5636566084        8.6965057337       10.5135027283
  H         7.7151015467       10.1799981294       11.0876701886
  H         7.5018154018        9.7171099742        9.4103217247
  H         9.7318978040       12.5648729434        9.5828472943
  H         8.0193511226       11.9282828746        9.2874152240
  H         8.7718525201       12.2067455284       10.9086159137
  H        10.8083179114        4.5229146009        7.4630691133
  H        11.8355499425        5.8242181426        7.2014947436
  H        11.8247563538        8.9735958085       11.8891163885
  H        11.9673862442       11.2107563741        9.1884286819
  C        14.2284803797       10.0452418651        5.1946409035
  H        20.1384312816        9.6617138897        7.2724921388
  H         8.7922268720        6.4200589345        9.4676419170
  H        14.8115035603        9.8209007398        4.3662075058
  H        13.3148259010        9.5718785565        5.0226883871
  H        14.0423795060       11.0917778261        5.2861100565
  H        10.1776764498       10.3250950931       10.7064542435
      57
 i =     1155, time =      577.500, E =      -287.9428757500
  C        17.0951321118       10.0294751873        5.7139867712
  C        16.2259833150        9.7385998046        6.7641518635
  C        16.7955856562        9.4630401428        8.0356111825
  C        18.2113935608        9.4355777597        8.2896288846
  C        19.0299614280        9.7829949259        7.1795603163
  C        18.4787953210       10.1284683622        5.9918350632
  C        15.8749416670        9.0680707721        9.0910643567
  C        14.5072184200        9.3334706917        8.9448973641
  C        13.9812695821        9.9834984415        7.6672558470
  C        14.7805586694        9.4073905923        6.4767437301
  C        13.6308543240        9.0886245557       10.0488502282
  C        12.1032920465        9.1882342229        9.9312976624
  C        11.6156756780       10.2387122182        8.8244520072
  C        12.3943074361       10.0067920195        7.4377489883
  C        11.5714900520        7.7603439489        9.6423761393
  C        10.6888003974        7.6337058820        8.5066139687
  C         9.7825647642        8.6987609681        8.1397051597
  C        10.1370788983       10.0919501660        8.6400841426
  N         9.4349719769       10.5120943859        9.9095038245
  C         8.9329401817       11.9419378046        9.8817953606
  O        11.4714590357        9.5703272804       11.2073871774
  O        11.8140141174        6.8296671768       10.4205983069
  C        10.2407547632        6.2762965114        8.2086576971
  O         9.1226224731        5.8088326609        8.7411857861
  O         8.7668962096        8.5168350478        7.4500571271
  O        14.0747538424        8.5099231891       11.1544821437
  O        14.5534027683        8.0148486956        6.4335750981
  O        16.3020812913        8.5093300749       10.2180571091
  O        18.7647812347        9.1984383433        9.5052896621
  N        10.9219642944        5.5271044476        7.3865606426
  C         8.2196238278        9.7050304653       10.2609531856
  H        16.7472821388       10.0889259768        4.7052928449
  H        19.2341498519       10.3154286852        5.1581653942
  H         9.6916158819       10.7385883472        7.8413081980
  H        15.2277003994        7.6452202074        5.7945546494
  H        14.2295758886       11.1043930872        7.6486564674
  H        12.1221045185       10.9276416593        6.8241301031
  H        12.1687418760        9.0794814689        6.9558511890
  H        18.0241235792        8.8917570807       10.1273121147
  H        15.1829474853        8.4123633682       10.9059552434
  H         8.5572669065        8.6853289578       10.5154286577
  H         7.7258703249       10.1637471797       11.1029575836
  H         7.5006859812        9.7094950077        9.4059662340
  H         9.7275464130       12.5641995534        9.5860272361
  H         8.0191808814       11.9257147753        9.2803188120
  H         8.7583079504       12.2086639322       10.9122041077
  H        10.7953242783        4.5087474553        7.4645662033
  H        11.8408784483        5.8397214313        7.2020767409
  H        11.8316950177        8.9697002452       11.8887069565
  H        11.9689184432       11.2179330942        9.1915382919
  C        14.2300685145       10.0438818918        5.1972679594
  H        20.1318315722        9.6629998599        7.2728824326
  H         8.7706271179        6.4191512094        9.4484005347
  H        14.8250884824        9.8255940166        4.3593139322
  H        13.2971133666        9.5668027651        5.0284026034
  H        14.0317382932       11.0998457627        5.2861352146
  H        10.1762346702       10.3415705867       10.6975739185
      57
 i =     1156, time =      578.000, E =      -287.9444742246
  C        17.0970527193       10.0322403106        5.7115582388
  C        16.2259796702        9.7344338340        6.7610213670
  C        16.7936535298        9.4619224613        8.0329547921
  C        18.2110442959        9.4347543641        8.2888575510
  C        19.0273515708        9.7845784432        7.1752315881
  C        18.4754053814       10.1310467075        5.9953211355
  C        15.8777792499        9.0654753852        9.0933888652
  C        14.5074452627        9.3310844708        8.9455329319
  C        13.9802379648        9.9797197045        7.6658651038
  C        14.7812988463        9.4093060506        6.4762244934
  C        13.6322419211        9.0886093053       10.0534900383
  C        12.1058533042        9.1879559394        9.9316504478
  C        11.6191144463       10.2390655991        8.8226517223
  C        12.3965548619       10.0092223191        7.4378497228
  C        11.5773923208        7.7594236102        9.6446263113
  C        10.6891899872        7.6317590356        8.5038175543
  C         9.7830987178        8.7004860522        8.1400769130
  C        10.1344510595       10.0926006189        8.6410256965
  N         9.4325187184       10.5119342880        9.9074681864
  C         8.9286504538       11.9445693767        9.8815183286
  O        11.4703299374        9.5727612427       11.2058695815
  O        11.8191338261        6.8310489520       10.4203555311
  C        10.2400146062        6.2775878026        8.2085163259
  O         9.1206781159        5.8102035801        8.7365996734
  O         8.7698444604        8.5147545627        7.4476429526
  O        14.0718822284        8.5095273681       11.1561457557
  O        14.5541365343        8.0143027024        6.4332494659
  O        16.2999739551        8.5080488507       10.2164222647
  O        18.7619461250        9.1964614721        9.5028310263
  N        10.9243677559        5.5270989466        7.3924177385
  C         8.2229449519        9.7062695107       10.2653717051
  H        16.7398915861       10.0819169861        4.7051463590
  H        19.2284224421       10.3184619826        5.1693478057
  H         9.6679429928       10.7358859430        7.8323964761
  H        15.2298038029        7.6461697830        5.7848421593
  H        14.2289492892       11.1075609964        7.6467360674
  H        12.1289222741       10.9313129030        6.8378382027
  H        12.1663534156        9.0874578386        6.9590049364
  H        18.0395814523        8.8990370653       10.1069751333
  H        15.1783614268        8.4028343744       10.9118640017
  H         8.5501379528        8.6748276931       10.5171464200
  H         7.7364164199       10.1479656782       11.1195195752
  H         7.5010318332        9.7014296891        9.4025851437
  H         9.7254022305       12.5660481568        9.5866019600
  H         8.0195466477       11.9244233037        9.2730335498
  H         8.7434896245       12.2109115843       10.9170286181
  H        10.7822505168        4.4951475236        7.4651595363
  H        11.8494128795        5.8564508706        7.2012217857
  H        11.8386876450        8.9656356785       11.8885814612
  H        11.9693420727       11.2250994923        9.1945654601
  C        14.2316343694       10.0425069636        5.2001158466
  H        20.1234319199        9.6651818153        7.2735180158
  H         8.7503399862        6.4173118677        9.4270764154
  H        14.8409170143        9.8299526164        4.3492252324
  H        13.2767033063        9.5605715074        5.0333144941
  H        14.0217395067       11.1094558712        5.2860757402
  H        10.1726926298       10.3582931403       10.6871906208
      57
 i =     1157, time =      578.500, E =      -287.9436009261
  C        17.0990129662       10.0350081127        5.7093602678
  C        16.2262387942        9.7301974906        6.7577140658
  C        16.7917273265        9.4606724699        8.0305731463
  C        18.2105890234        9.4340863157        8.2879142461
  C        19.0250027890        9.7859902144        7.1714161516
  C        18.4721650878       10.1336028116        5.9982127320
  C        15.8807410061        9.0628571597        9.0958511614
  C        14.5070889619        9.3288425779        8.9463162361
  C        13.9791319833        9.9763255200        7.6645245090
  C        14.7818697430        9.4115294465        6.4757683156
  C        13.6337721689        9.0884668645       10.0578915318
  C        12.1083987149        9.1878130965        9.9318934080
  C        11.6229861659       10.2392283605        8.8208674665
  C        12.3989887885       10.0119606398        7.4382942866
  C        11.5831937789        7.7584828898        9.6467173778
  C        10.6894517941        7.6299022330        8.5012914065
  C         9.7837520370        8.7019178739        8.1404166298
  C        10.1316809316       10.0934785578        8.6416682811
  N         9.4299614622       10.5118076156        9.9056560532
  C         8.9243930632       11.9469051026        9.8813825624
  O        11.4693011798        9.5751659020       11.2043486344
  O        11.8242721475        6.8324085007       10.4201089768
  C        10.2390977828        6.2792685327        8.2084198083
  O         9.1187733043        5.8114635640        8.7320956918
  O         8.7727155498        8.5127972768        7.4452005546
  O        14.0690437656        8.5092412897       11.1577420225
  O        14.5550362700        8.0135290274        6.4327863989
  O        16.2978622599        8.5068771025       10.2146754859
  O        18.7591446467        9.1944794008        9.5002866416
  N        10.9266733387        5.5267091448        7.3983550910
  C         8.2262191791        9.7072622670       10.2695992401
  H        16.7323601011       10.0758374756        4.7037674409
  H        19.2199382240       10.3213965116        5.1822539365
  H         9.6462783385       10.7324582370        7.8250528730
  H        15.2294926467        7.6479234172        5.7774412794
  H        14.2286483965       11.1073342384        7.6455831130
  H        12.1364759284       10.9320722229        6.8518715139
  H        12.1620236376        9.0938247039        6.9609624613
  H        18.0543161164        8.9059266968       10.0869047609
  H        15.1737609377        8.3933258831       10.9181324771
  H         8.5423759876        8.6654903482       10.5184949804
  H         7.7466553658       10.1328341427       11.1372575724
  H         7.5030731446        9.6930928015        9.4006948972
  H         9.7253829743       12.5703647944        9.5846844268
  H         8.0204203297       11.9244304763        9.2655768866
  H         8.7275360793       12.2133418623       10.9225395917
  H        10.7695041143        4.4834536938        7.4647554698
  H        11.8598302767        5.8737249250        7.1992185750
  H        11.8453954852        8.9619572012       11.8882064358
  H        11.9685698572       11.2318107620        9.1973520484
  C        14.2330960115       10.0411201866        5.2030555058
  H        20.1136357014        9.6682451039        7.2743354337
  H         8.7312154531        6.4149921043        9.4041272340
  H        14.8578787866        9.8342371484        4.3372176961
  H        13.2553576959        9.5539328688        5.0375679922
  H        14.0126077893       11.1196221444        5.2858896364
  H        10.1672779174       10.3750618605       10.6756556355
      57
 i =     1158, time =      579.000, E =      -287.9403502334
  C        17.1009836692       10.0377945909        5.7073684075
  C        16.2267724184        9.7258581049        6.7541996860
  C        16.7898109778        9.4592695162        8.0284498096
  C        18.2100047150        9.4335745329        8.2867444746
  C        19.0228563963        9.7872326319        7.1681415237
  C        18.4690142546       10.1361761197        6.0005250974
  C        15.8838096145        9.0601992714        9.0984485697
  C        14.5061600730        9.3267152031        8.9472630451
  C        13.9779565938        9.9732983064        7.6632386320
  C        14.7822751048        9.4140541347        6.4753734074
  C        13.6354557094        9.0882129580       10.0620590885
  C        12.1109486196        9.1878173894        9.9320326225
  C        11.6273091072       10.2392374699        8.8190984348
  C        12.4016421260       10.0150116002        7.4391218251
  C        11.5889316507        7.7575302265        9.6486253093
  C        10.6896083096        7.6281453310        8.4990507506
  C         9.7845429107        8.7030471737        8.1407250204
  C        10.1287305449       10.0946114591        8.6419711131
  N         9.4272612366       10.5117415296        9.9040368350
  C         8.9201282120       11.9489979076        9.8814056723
  O        11.4683845284        9.5775328495       11.2028361527
  O        11.8294918312        6.8337405196       10.4198735878
  C        10.2379865230        6.2813569774        8.2083453272
  O         9.1168920780        5.8125863638        8.7275839427
  O         8.7755346873        8.5109497906        7.4427055554
  O        14.0662130005        8.5090451224       11.1593152708
  O        14.5561228369        8.0125192689        6.4321664812
  O        16.2957381690        8.5057887105       10.2128180028
  O        18.7564732016        9.1925237250        9.4975243064
  N        10.9289939481        5.5259041235        7.4044269688
  C         8.2294570848        9.7079587036       10.2736795651
  H        16.7248109828       10.0706797679        4.7012738590
  H        19.2090501221       10.3244028547        5.1964707429
  H         9.6268154565       10.7280198311        7.8196328053
  H        15.2266002668        7.6505677524        5.7724405740
  H        14.2286562355       11.1035519207        7.6452115284
  H        12.1446946660       10.9304002060        6.8659474963
  H        12.1556562338        9.0984977259        6.9616023079
  H        18.0665965024        8.9116533332       10.0687120631
  H        15.1690226598        8.3838469912       10.9247279705
  H         8.5340440290        8.6576066833       10.5193577147
  H         7.7566780189       10.1183025584       11.1561497103
  H         7.5069501037        9.6845788741        9.4006713000
  H         9.7271404824       12.5769268866        9.5804876484
  H         8.0217702852       11.9257452381        9.2578774849
  H         8.7104509140       12.2158330897       10.9281960003
  H        10.7573185032        4.4745964127        7.4632934665
  H        11.8707920072        5.8909864504        7.1963762097
  H        11.8515817632        8.9591238266       11.8871095111
  H        11.9665363638       11.2377508106        9.1997920410
  C        14.2343980992       10.0397143185        5.2059877567
  H        20.1028721032        9.6721952421        7.2753015444
  H         8.7128035283        6.4127179664        9.3798665668
  H        14.8750293658        9.8387353830        4.3244684504
  H        13.2344847122        9.5475034177        5.0413298875
  H        14.0044708202       11.1295035153        5.2855378735
  H        10.1602663770       10.3918556543       10.6632974271
      57
 i =     1159, time =      579.500, E =      -287.9357514328
  C        17.1028975729       10.0405658470        5.7055849049
  C        16.2275827491        9.7214597390        6.7505132151
  C        16.7879417220        9.4577174219        8.0266069539
  C        18.2092792284        9.4332295241        8.2853177256
  C        19.0208829946        9.7882877790        7.1654891355
  C        18.4659411887       10.1387537043        6.0022483253
  C        15.8869088713        9.0575353607        9.1011286092
  C        14.5046851519        9.3247115231        8.9483725679
  C        13.9767346650        9.9706642420        7.6620365453
  C        14.7825105676        9.4168280636        6.4750453024
  C        13.6372710008        9.0878672226       10.0659188319
  C        12.1134778347        9.1879807704        9.9320706611
  C        11.6320231376       10.2391228487        8.8173758406
  C        12.4044989793       10.0182947521        7.4403551979
  C        11.5945401281        7.7565917679        9.6502929850
  C        10.6896767892        7.6265310049        8.4971500793
  C         9.7854738117        8.7038440957        8.1409977271
  C        10.1256220280       10.0959978017        8.6418957962
  N         9.4244192246       10.5117650014        9.9026016682
  C         8.9159106288       11.9508765035        9.8815986286
  O        11.4676066907        9.5798161837       11.2013638320
  O        11.8347616391        6.8350148925       10.4196695241
  C        10.2366848712        6.2838307233        8.2082708594
  O         9.1150586584        5.8135216417        8.7230524919
  O         8.7782768516        8.5092312594        7.4401787740
  O        14.0634168662        8.5089235004       11.1608816864
  O        14.5573853904        8.0112895808        6.4313930109
  O        16.2936347288        8.5047769413       10.2108863371
  O        18.7540823135        9.1906626224        9.4944546561
  N        10.9313971065        5.5246885731        7.4105773118
  C         8.2326094983        9.7083067570       10.2775989344
  H        16.7175399246       10.0665373531        4.6979268171
  H        19.1964543341       10.3276424260        5.2111625851
  H         9.6100364541       10.7224702949        7.8164720146
  H        15.2212044134        7.6540312411        5.7698344374
  H        14.2289881785       11.0962691021        7.6456458151
  H        12.1533264116       10.9269453211        6.8794543310
  H        12.1473317020        9.1015222578        6.9609100148
  H        18.0743298093        8.9152976304       10.0544103102
  H        15.1640818659        8.3745807117       10.9315143834
  H         8.5253930009        8.6515094176       10.5196310617
  H         7.7664500676       10.1045310084       11.1757284858
  H         7.5126393264        9.6761376298        9.4027785027
  H         9.7300943989       12.5852348819        9.5743839183
  H         8.0235336447       11.9283500227        9.2499952476
  H         8.6925652992       12.2182270890       10.9333527988
  H        10.7461050528        4.4693844706        7.4607644179
  H        11.8808322010        5.9073742272        7.1930511378
  H        11.8569442677        8.9575615381       11.8849379016
  H        11.9632391310       11.2425609400        9.2017604351
  C        14.2354725851       10.0383132985        5.2087690472
  H        20.0918713611        9.6769619460        7.2763887978
  H         8.6949168154        6.4111176985        9.3550891750
  H        14.8911924289        9.8436084119        4.3122868597
  H        13.2156588710        9.5419127375        5.0446643795
  H        13.9975991094       11.1381710936        5.2849974962
  H        10.1521620424       10.4083513347       10.6507662648
      57
 i =     1160, time =      580.000, E =      -287.9315064207
  C        17.1046776637       10.0432744981        5.7040084978
  C        16.2286593106        9.7170690951        6.7467152732
  C        16.7861630400        9.4560315469        8.0250679189
  C        18.2084086018        9.4330584003        8.2836229431
  C        19.0190516548        9.7891402353        7.1635284818
  C        18.4629408748       10.1413032098        6.0033975753
  C        15.8899432428        9.0549155628        9.1038188019
  C        14.5027131957        9.3228479012        8.9496340310
  C        13.9754934900        9.9684403966        7.6609520673
  C        14.7825750744        9.4197780086        6.4747893170
  C        13.6391815322        9.0874529616       10.0693836274
  C        12.1159493004        9.1883099421        9.9320116044
  C        11.6370320837       10.2389110734        8.8157378643
  C        12.4075209760       10.0216788249        7.4419966364
  C        11.5999291072        7.7556978666        9.6516637651
  C        10.6896742277        7.6251066404        8.4956436935
  C         9.7865369810        8.7042846171        8.1412298874
  C        10.1224050508       10.0976135463        8.6414233180
  N         9.4214474624       10.5119043084        9.9013372760
  C         8.9118259922       11.9525736861        9.8819588392
  O        11.4669915727        9.5819674514       11.1999611698
  O        11.8400226693        6.8361969596       10.4195173653
  C        10.2352106530        6.2866409551        8.2081721391
  O         9.1133103541        5.8142190737        8.7185146046
  O         8.7809061983        8.5076650619        7.4376546715
  O        14.0606970171        8.5088605686       11.1624494154
  O        14.5587894790        8.0098747417        6.4304894122
  O        16.2915979046        8.5038376461       10.2089311124
  O        18.7521048181        9.1889606915        9.4910302249
  N        10.9339235186        5.5231024647        7.4167171399
  C         8.2356140648        9.7082733442       10.2813429365
  H        16.7108936677       10.0635047842        4.6940934659
  H        19.1830957180       10.3312969993        5.2252581383
  H         9.5963687097       10.7158690736        7.8157402030
  H        15.2136737721        7.6580932666        5.7693704123
  H        14.2296811671       11.0858292574        7.6468891143
  H        12.1620369677       10.9225419885        6.8916674556
  H        12.1372964445        9.1031788134        6.9590266976
  H        18.0758239582        8.9161233225       10.0456567030
  H        15.1588772329        8.3657510106       10.9383360887
  H         8.5167619778        8.6474019038       10.5192578959
  H         7.7759355343       10.0916915037       11.1953177130
  H         7.5199386687        9.6680568806        9.4070905266
  H         9.7334973177       12.5946002126        9.5668838425
  H         8.0256254671       11.9321744717        9.2420319601
  H         8.6743292003       12.2203726480       10.9373946799
  H        10.7362562162        4.4682717864        7.4572206984
  H        11.8886586987        5.9220273935        7.1895969022
  H        11.8612371004        8.9575618737       11.8815050827
  H        11.9587583414       11.2459668302        9.2031653752
  C        14.2362630038       10.0369528070        5.2112610966
  H        20.0814963363        9.6824263837        7.2775823962
  H         8.6774065450        6.4108096021        9.3306941471
  H        14.9052739065        9.8489238105        4.3018523663
  H        13.2002431565        9.5376736594        5.0475956853
  H        13.9922455080       11.1448189451        5.2842666388
  H        10.1436372776       10.4241544009       10.6388689113
      57
 i =     1161, time =      580.500, E =      -287.9288900248
  C        17.1062847750       10.0459274972        5.7025985425
  C        16.2300044027        9.7126660904        6.7427975820
  C        16.7844789321        9.4541975670        8.0238176390
  C        18.2073762187        9.4330594149        8.2816298881
  C        19.0172904587        9.7897989875        7.1622636405
  C        18.4599450639       10.1438367098        6.0040395155
  C        15.8928764002        9.0523406260        9.1064945185
  C        14.5002667482        9.3211015510        8.9510571496
  C        13.9742336563        9.9665783902        7.6599956302
  C        14.7824732570        9.4228837943        6.4746038233
  C        13.6411834424        9.0869862503       10.0724424387
  C        12.1183758994        9.1888135634        9.9318591054
  C        11.6423286502       10.2386192674        8.8141876214
  C        12.4107212152       10.0250762231        7.4440659812
  C        11.6051193764        7.7548592421        9.6527181965
  C        10.6896173315        7.6238875662        8.4945440285
  C         9.7877401173        8.7043632446        8.1414232071
  C        10.1190766791       10.0994523219        8.6405446293
  N         9.4182985881       10.5121844781        9.9001979315
  C         8.9078809232       11.9541605945        9.8824781709
  O        11.4665432423        9.5839911590       11.1986200569
  O        11.8453193959        6.8372788833       10.4194325512
  C        10.2335603954        6.2897809457        8.2080244566
  O         9.1116472948        5.8146528867        8.7139045737
  O         8.7834417364        8.5062395924        7.4351182931
  O        14.0580418009        8.5088390008       11.1640560873
  O        14.5603124204        8.0082924272        6.4294774628
  O        16.2896348346        8.5029464037       10.2069675977
  O        18.7505706520        9.1874220255        9.4871909580
  N        10.9366428537        5.5211791807        7.4228788891
  C         8.2384735965        9.7078452721       10.2849861547
  H        16.7050775593       10.0615980907        4.6901032376
  H        19.1697730080       10.3356430288        5.2378779074
  H         9.5858279092       10.7082696099        7.8174118957
  H        15.2044726889        7.6624939284        5.7705380480
  H        14.2308095169       11.0726081949        7.6489519900
  H        12.1706469442       10.9180303470        6.9021044111
  H        12.1257084908        9.1039732740        6.9561796226
  H        18.0704086995        8.9138353564       10.0430351563
  H        15.1532287766        8.3573958429       10.9451930162
  H         8.5083511291        8.6452419618       10.5182225918
  H         7.7853108437       10.0796639222       11.2145636990
  H         7.5286464036        9.6604504283        9.4135858437
  H         9.7366305240       12.6044614491        9.5584053192
  H         8.0279971347       11.9371892545        9.2339376487
  H         8.6558398769       12.2221895976       10.9398925030
  H        10.7278826061        4.4713139377        7.4526815887
  H        11.8934544847        5.9345056247        7.1862479043
  H        11.8643967530        8.9592538475       11.8767312892
  H        11.9531480181       11.2478811845        9.2039896674
  C        14.2367452971       10.0356434503        5.2133995129
  H        20.0724034958        9.6885625918        7.2789057715
  H         8.6597984621        6.4122912498        9.3069690318
  H        14.9166719633        9.8547824771        4.2938869140
  H        13.1889553536        9.5350604928        5.0501828440
  H        13.9884935656       11.1489810777        5.2833480198
  H        10.1352690141       10.4392045052       10.6282115316
      57
 i =     1162, time =      581.000, E =      -287.9282858637
  C        17.1076500452       10.0484797631        5.7013409091
  C        16.2315905066        9.7083165791        6.7388320517
  C        16.7829232575        9.4522379544        8.0228632126
  C        18.2061870366        9.4332283740        8.2793569648
  C        19.0155660953        9.7902634718        7.1617098400
  C        18.4569473187       10.1463117929        6.0042394125
  C        15.8956141534        9.0498644321        9.1090740512
  C        14.4974183890        9.3194842455        8.9526221892
  C        13.9729777512        9.9650526182        7.6591963919
  C        14.7822131128        9.4260633600        6.4744902218
  C        13.6432308376        9.0864915848       10.0750254144
  C        12.1207231099        9.1894890149        9.9316186352
  C        11.6477985764       10.2382630842        8.8127568720
  C        12.4140448952       10.0283245713        7.4465348915
  C        11.6100307779        7.7541012187        9.6534209749
  C        10.6895224790        7.6229121203        8.4938803223
  C         9.7890642682        8.7040761340        8.1415767667
  C        10.1157076492       10.1014626217        8.6392797978
  N         9.4149874708       10.5126225933        9.8991605226
  C         8.9041569816       11.9556732568        9.8831293054
  O        11.4662696024        9.5858606291       11.1973495942
  O        11.8505927993        6.8382343338       10.4194300591
  C        10.2317667944        6.2931765134        8.2078071885
  O         9.1100978617        5.8147999353        8.7092614506
  O         8.7858537132        8.5049702789        7.4326045327
  O        14.0554929792        8.5088430363       11.1657059658
  O        14.5618900159        8.0065977003        6.4284112893
  O        16.2877931412        8.5020961377       10.2050516693
  O        18.7494681098        9.1860509386        9.4830137255
  N        10.9395524217        5.5190051269        7.4289757106
  C         8.2411402993        9.7070298555       10.2885401710
  H        16.7003946134       10.0608728229        4.6863530392
  H        19.1575718746       10.3408846529        5.2478807251
  H         9.5785491856       10.6999728243        7.8212953240
  H        15.1944258120        7.6667934544        5.7726119205
  H        14.2324571438       11.0574123748        7.6518042551
  H        12.1788145528       10.9143326236        6.9101031021
  H        12.1130124718        9.1044923066        6.9527169194
  H        18.0586556534        8.9086562139       10.0461744478
  H        15.1470516742        8.3497097529       10.9519750196
  H         8.5005496565        8.6449057556       10.5165650052
  H         7.7945690927       10.0685584993       11.2327184863
  H         7.5382819756        9.6535685440        9.4219808532
  H         9.7387625355       12.6140878623        9.5495272484
  H         8.0305613297       11.9432578782        9.2258287339
  H         8.6375483806       12.2235897818       10.9404761954
  H        10.7211911714        4.4782197393        7.4472629253
  H        11.8946032177        5.9442373667        7.1832389867
  H        11.8663781774        8.9625985459       11.8707818199
  H        11.9466081698       11.2482742455        9.2042368421
  C        14.2368963219       10.0344214006        5.2150975174
  H        20.0653630495        9.6952305911        7.2803664221
  H         8.6420642026        6.4158602458        9.2844789260
  H        14.9247417661        9.8611148178        4.2890495803
  H        13.1824703761        9.5342802477        5.0524069844
  H        13.9864603410       11.1502898355        5.2822768492
  H        10.1278037260       10.4531607130       10.6195921317
      57
 i =     1163, time =      581.500, E =      -287.9292861924
  C        17.1087484014       10.0509562437        5.7001868288
  C        16.2334247170        9.7039689207        6.7347886091
  C        16.7814827190        9.4501258371        8.0221788167
  C        18.2048185450        9.4335601006        8.2767771189
  C        19.0138096002        9.7905516578        7.1618425755
  C        18.4538724447       10.1487507678        6.0040765297
  C        15.8981397211        9.0474749392        9.1115428300
  C        14.4941726328        9.3179628989        8.9543469832
  C        13.9717120294        9.9637780684        7.6585593158
  C        14.7817998164        9.4293177777        6.4744449386
  C        13.6453290945        9.0859797182       10.0771417837
  C        12.1230207295        9.1903473075        9.9312891151
  C        11.6534684327       10.2378427899        8.8114351008
  C        12.4175182495       10.0313572132        7.4494250588
  C        11.6147200035        7.7534249572        9.6537668005
  C        10.6894024700        7.6221872604        8.4936533070
  C         9.7905211847        8.7034213478        8.1416949865
  C        10.1122876630       10.1036349104        8.6376340006
  N         9.4114491879       10.5132418942        9.8981786774
  C         8.9006261326       11.9571812943        9.8838916837
  O        11.4661631956        9.5876103260       11.1961144584
  O        11.8559241010        6.8390678666       10.4195202246
  C        10.2298202336        6.2968350152        8.2074960893
  O         9.1086386012        5.8146603719        8.7045165319
  O         8.7881796782        8.5038354111        7.4300808505
  O        14.0530235134        8.5088579694       11.1674442760
  O        14.5634905582        8.0048069801        6.4273269947
  O        16.2860706894        8.5012567631       10.2031884514
  O        18.7486878610        9.1847872169        9.4785215826
  N        10.9427060339        5.5166267300        7.4350875552
  C         8.2436480784        9.7058300601       10.2921176248
  H        16.6969722186       10.0613465107        4.6830920714
  H        19.1471557746       10.3473361738        5.2545337139
  H         9.5743266636       10.6911653641        7.8271301695
  H        15.1842371731        7.6706010559        5.7747545019
  H        14.2347751495       11.0408364293        7.6554796453
  H        12.1864553571       10.9121517748        6.9153401059
  H        12.0993714566        9.1053650513        6.9489329111
  H        18.0419003821        8.9011206957       10.0538306577
  H        15.1400961062        8.3426609963       10.9587791333
  H         8.4935457413        8.6461125613       10.5143235762
  H         7.8039353587       10.0581805073       11.2495651895
  H         7.5485047037        9.6474495361        9.4320574577
  H         9.7393384228       12.6230772387        9.5405686527
  H         8.0333073683       11.9503807623        9.2176161432
  H         8.6193995903       12.2245590977       10.9389449658
  H        10.7161071972        4.4885365225        7.4409486708
  H        11.8918676499        5.9510764136        7.1806469151
  H        11.8672916458        8.9674838373       11.8638323972
  H        11.9392112249       11.2472455918        9.2039629976
  C        14.2367123184       10.0332865626        5.2163397591
  H        20.0607804031        9.7024724718        7.2820101626
  H         8.6238676218        6.4216462954        9.2629415526
  H        14.9292837539        9.8679651177        4.2876111044
  H        13.1809647559        9.5353809752        5.0542897961
  H        13.9861366800       11.1486431378        5.2810755880
  H        10.1216983159       10.4660923139       10.6134449132
      57
 i =     1164, time =      582.000, E =      -287.9312530626
  C        17.1095426642       10.0533554442        5.6991043914
  C        16.2354960484        9.6996155245        6.7306802628
  C        16.7801575161        9.4478539084        8.0217479757
  C        18.2032603662        9.4340462845        8.2738940464
  C        19.0119860092        9.7906779137        7.1626366534
  C        18.4506952814       10.1511510889        6.0036157468
  C        15.9004083069        9.0451873982        9.1138564429
  C        14.4905613310        9.3165221821        8.9562324359
  C        13.9704331114        9.9626753297        7.6580986116
  C        14.7812416969        9.4326157738        6.4744651492
  C        13.6474604890        9.0854651276       10.0787735098
  C        12.1252743852        9.1913924583        9.9308698768
  C        11.6593083999       10.2373554298        8.8102251409
  C        12.4211284740       10.0340920693        7.4527247687
  C        11.6191928301        7.7528371746        9.6537455359
  C        10.6892697408        7.6217305119        8.4938691202
  C         9.7921070786        8.7024005660        8.1417816315
  C        10.1088491724       10.1059313164        8.6356356161
  N         9.4076620140       10.5140598521        9.8972286741
  C         8.8972914191       11.9587291421        9.8847308977
  O        11.4662157935        9.5892632077       11.1948853594
  O        11.8613421379        6.8397768229       10.4197103978
  C        10.2277315184        6.3007262690        8.2070711869
  O         9.1072482072        5.8142466563        8.6996624166
  O         8.7904326214        8.5028268675        7.4275404038
  O        14.0506342257        8.5088705980       11.1692976184
  O        14.5650621758        8.0029550844        6.4262770116
  O        16.2844863413        8.5004074962       10.2014035926
  O        18.7481026194        9.1835725911        9.4738059835
  N        10.9461128672        5.5141245471        7.4412369244
  C         8.2460104540        9.7042637742       10.2957969066
  H        16.6949546016       10.0630539997        4.6805480384
  H        19.1391410674       10.3552207909        5.2571910960
  H         9.5729543412       10.6822124426        7.8344895044
  H        15.1747736181        7.6734502333        5.7760241748
  H        14.2379339136       11.0237661264        7.6599915642
  H        12.1934522218       10.9120380001        6.9175289956
  H        12.0850932669        9.1071853079        6.9451539740
  H        18.0220656190        8.8920114133       10.0642945740
  H        15.1321694035        8.3362897759       10.9656570160
  H         8.4876271844        8.6484886335       10.5115777419
  H         7.8135123761       10.0484688499       11.2647450848
  H         7.5587848937        9.6421906064        9.4434092995
  H         9.7378968383       12.6310123103        9.5318983125
  H         8.0362133588       11.9584970259        9.2093062144
  H         8.6015051359       12.2250955022       10.9352002934
  H        10.7125542096        4.5014848214        7.4337602447
  H        11.8852445558        5.9548771131        7.1785062921
  H        11.8672991062        8.9736475641       11.8562524252
  H        11.9311172562       11.2449691838        9.2032526026
  C        14.2361950703       10.0322486619        5.2171074326
  H        20.0589462240        9.7102831142        7.2838628111
  H         8.6052441294        6.4295136034        9.2420836228
  H        14.9301498048        9.8752765866        4.2897285110
  H        13.1844924520        9.5383340376        5.0558035512
  H        13.9875032878       11.1440831759        5.2797892238
  H        10.1173460254       10.4779365988       10.6101362987
      57
 i =     1165, time =      582.500, E =      -287.9336698534
  C        17.1099946541       10.0556571475        5.6980746073
  C        16.2377724054        9.6952833810        6.7265562874
  C        16.7789550648        9.4454341237        8.0215545884
  C        18.2015167331        9.4346718037        8.2707449335
  C        19.0100958046        9.7906583141        7.1640487166
  C        18.4474442568       10.1534949105        6.0029065539
  C        15.9023597389        9.0430355762        9.1159513038
  C        14.4866471115        9.3151587577        8.9582614143
  C        13.9691460897        9.9616647151        7.6578316526
  C        14.7805535671        9.4358990888        6.4745466675
  C        13.6495874683        9.0849650301       10.0798938240
  C        12.1274719650        9.1926180963        9.9303624507
  C        11.6652397686       10.2367965047        8.8091373658
  C        12.4248269829       10.0364553529        7.4563814120
  C        11.6234206652        7.7523458128        9.6533532740
  C        10.6891368646        7.6215611288        8.4945266869
  C         9.7938022303        8.7010282889        8.1418410535
  C        10.1054612830       10.1082859957        8.6333435979
  N         9.4036505693       10.5150847977        9.8963103734
  C         8.8941732438       11.9603380154        9.8855980186
  O        11.4664139880        9.5908369842       11.1936349303
  O        11.8668357290        6.8403567877       10.4200016236
  C        10.2255321065        6.3047836788        8.2065199532
  O         9.1059045512        5.8135897723        8.6947416863
  O         8.7926081711        8.5019440168        7.4249968489
  O        14.0483456772        8.5088692490       11.1712748828
  O        14.5665431094        8.0010898937        6.4253206390
  O        16.2830723165        8.4995352245       10.1997364717
  O        18.7475875446        9.1823580584        9.4690004648
  N        10.9497380850        5.5116111047        7.4474036754
  C         8.2482302229        9.7023701206       10.2996254320
  H        16.6944510299       10.0660139201        4.6788887514
  H        19.1339186091       10.3646148736        5.2555178836
  H         9.5741293940       10.6736501872        7.8427372031
  H        15.1669256734        7.6748861849        5.7755018144
  H        14.2421017193       11.0073354947        7.6653194064
  H        12.1997059202       10.9142575283        6.9165593398
  H        12.0706099695        9.1104555102        6.9417136369
  H        18.0012616900        8.8822064780       10.0757049334
  H        15.1231553871        8.3306723227       10.9726262683
  H         8.4831360265        8.6515451527       10.5084528357
  H         7.8232889505       10.0394587801       11.2778530710
  H         7.5684302046        9.6379114045        9.4554411644
  H         9.7341316799       12.6375137063        9.5239073902
  H         8.0392462228       11.9674709505        9.2009856772
  H         8.5840880244       12.2252234315       10.9293040985
  H        10.7103914975        4.5159045628        7.4257570821
  H        11.8750643252        5.9555990851        7.1767850479
  H        11.8666384914        8.9806608640       11.8485980649
  H        11.9225749103       11.2417218850        9.2022290822
  C        14.2353614288       10.0313217295        5.2173936662
  H        20.0599127002        9.7186102028        7.2859225917
  H         8.5865589625        6.4390398767        9.2216170474
  H        14.9273487283        9.8828964673        4.2953511448
  H        13.1928417970        9.5429844503        5.0568836915
  H        13.9904811477       11.1368766906        5.2784855930
  H        10.1149577601       10.4885523844       10.6098176894
      57
 i =     1166, time =      583.000, E =      -287.9361484289
  C        17.1100757895       10.0578329632        5.6970877677
  C        16.2402043258        9.6910182351        6.7224875380
  C        16.7778832465        9.4428923970        8.0215771444
  C        18.1996044608        9.4354142167        8.2673937792
  C        19.0081710369        9.7905137391        7.1660101714
  C        18.4441951549       10.1557611512        6.0019792943
  C        15.9039339683        9.0410597464        9.1177596364
  C        14.4825157209        9.3138749695        8.9604023426
  C        13.9678615052        9.9606676708        7.6577733923
  C        14.7797570888        9.4390954210        6.4746827307
  C        13.6516607393        9.0844967692       10.0804838384
  C        12.1295926350        9.1940077302        9.9297710644
  C        11.6711549788       10.2361609132        8.8081834689
  C        12.4285414667       10.0384045562        7.4603061699
  C        11.6273611799        7.7519560403        9.6525993368
  C        10.6890157641        7.6216921909        8.4956115240
  C         9.7955748744        8.6993351527        8.1418780201
  C        10.1022155720       10.1106133633        8.6308450183
  N         9.3994782708       10.5163154058        9.8954449126
  C         8.8912936315       11.9620095452        9.8864334461
  O        11.4667378257        9.5923490947       11.1923372728
  O        11.8723743245        6.8408064028       10.4203869656
  C        10.2232671426        6.3089165827        8.2058374011
  O         9.1045831226        5.8127382001        8.6898263505
  O         8.7946938812        8.5011879011        7.4224754504
  O        14.0461865177        8.5088444994       11.1733710380
  O        14.5678782406        7.9992605641        6.4245086100
  O        16.2818645075        8.4986328090       10.1982301002
  O        18.7470375401        9.1811083880        9.4642449024
  N        10.9535112999        5.5092161593        7.4535492710
  C         8.2503088830        9.7002072822       10.3036251163
  H        16.6954935211       10.0702100307        4.6781854292
  H        19.1315117418       10.3754206474        5.2496477034
  H         9.5774061715       10.6661330377        7.8510511811
  H        15.1613947382        7.6745837596        5.7724914911
  H        14.2474195488       10.9927670639        7.6714095853
  H        12.2051815757       10.9187085561        6.9125898206
  H        12.0564134289        9.1155294561        6.9389116697
  H        17.9814026910        8.8725244410       10.0863609575
  H        15.1130236883        8.3258806999       10.9796885119
  H         8.4804080837        8.6547057367       10.5051076790
  H         7.8331655476       10.0312368283       11.2885511402
  H         7.5766738613        9.6347155650        9.4674399683
  H         9.7279389265       12.6423043716        9.5169575237
  H         8.0423678030       11.9771053036        9.1927909228
  H         8.5674024082       12.2250021778       10.9215024095
  H        10.7093773235        4.5303290201        7.4170168165
  H        11.8620399808        5.9533937130        7.1753600643
  H        11.8656175105        8.9879669740       11.8415470771
  H        11.9138916789       11.2378775731        9.2010517412
  C        14.2342482562       10.0305184185        5.2172161152
  H        20.0634248454        9.7273681845        7.2881605235
  H         8.5683929008        6.4495796329        9.2012472200
  H        14.9211223099        9.8906000683        4.3041589123
  H        13.2054450288        9.5490255296        5.0574407524
  H        13.9949065769       11.1275456853        5.2772502375
  H        10.1144797627       10.4977791245       10.6123310069
      57
 i =     1167, time =      583.500, E =      -287.9382840804
  C        17.1097719850       10.0598889105        5.6961253536
  C        16.2427717789        9.6868025384        6.7184871810
  C        16.7769297634        9.4402203727        8.0217887980
  C        18.1975169591        9.4362582990        8.2638657281
  C        19.0062361707        9.7902674190        7.1684648478
  C        18.4410055414       10.1579700694        6.0008276340
  C        15.9051047685        9.0392661602        9.1192493570
  C        14.4781962703        9.3126543571        8.9626496221
  C        13.9665728192        9.9595988261        7.6579340280
  C        14.7788653603        9.4421814038        6.4748664538
  C        13.6536601113        9.0840680785       10.0805472919
  C        12.1316478331        9.1955606711        9.9290920273
  C        11.6770329524       10.2354330864        8.8073582583
  C        12.4322496019       10.0399676280        7.4644510442
  C        11.6310353183        7.7516622796        9.6514932293
  C        10.6889154558        7.6221313159        8.4971135640
  C         9.7974148898        8.6973366876        8.1418989785
  C        10.0991600734       10.1128562721        8.6282041309
  N         9.3951659108       10.5177638065        9.8946558274
  C         8.8886209237       11.9637570042        9.8871857845
  O        11.4671687066        9.5938417139       11.1909464242
  O        11.8780026198        6.8411362214       10.4208583959
  C        10.2209521053        6.3130906327        8.2050163202
  O         9.1032318298        5.8117369855        8.6849169578
  O         8.7967092209        8.5005464296        7.4199646862
  O        14.0441498829        8.5087894600       11.1756063058
  O        14.5690542365        7.9974769869        6.4238565459
  O        16.2808770212        8.4976830328       10.1968994891
  O        18.7463659288        9.1797823429        9.4595879393
  N        10.9573985702        5.5070287981        7.4597361356
  C         8.2522837072        9.6978077491       10.3078619248
  H        16.6980462271       10.0756654761        4.6783892648
  H        19.1315299015       10.3875608535        5.2400742979
  H         9.5822794131       10.6602479671        7.8586304465
  H        15.1584350706        7.6724276226        5.7666395268
  H        14.2540677285       10.9809473063        7.6782876561
  H        12.2100090546       10.9250194831        6.9059733236
  H        12.0427598589        9.1226758649        6.9369395932
  H        17.9636817919        8.8634754806       10.0950733070
  H        15.1016633403        8.3218842715       10.9869559936
  H         8.4796939808        8.6574186120       10.5016571200
  H         7.8431419103       10.0237805941       11.2968041857
  H         7.5829048811        9.6326242639        9.4788759095
  H         9.7193125806       12.6453171544        9.5112319892
  H         8.0455898200       11.9873255453        9.1847450088
  H         8.5514074025       12.2245200135       10.9120724108
  H        10.7091668821        4.5433949869        7.4074658765
  H        11.8470220839        5.9485864699        7.1739818960
  H        11.8645590773        8.9950799221       11.8356916427
  H        11.9052540161       11.2338070883        9.1998821542
  C        14.2328924583       10.0298350431        5.2166165109
  H        20.0690112759        9.7365969277        7.2905649843
  H         8.5511185654        6.4605569059        9.1803816849
  H        14.9118465687        9.8982435392        4.3157116643
  H        13.2215917134        9.5561063856        5.0573721802
  H        14.0006146558       11.1166816256        5.2761601693
  H        10.1155965301       10.5056146505       10.6172699595
      57
 i =     1168, time =      584.000, E =      -287.9396540826
  C        17.1090782665       10.0618190878        5.6951811579
  C        16.2454364059        9.6826442786        6.7145948834
  C        16.7760862625        9.4374262400        8.0221597915
  C        18.1952611681        9.4371827106        8.2602116871
  C        19.0043424109        9.7899465707        7.1713366679
  C        18.4379736935       10.1601345062        5.9994309114
  C        15.9058430950        9.0376688552        9.1203855573
  C        14.4737434776        9.3114893371        8.9649805791
  C        13.9652856556        9.9583971286        7.6583229861
  C        14.7778976317        9.4451161292        6.4750888016
  C        13.6555514175        9.0836867772       10.0800924892
  C        12.1336365231        9.1972654639        9.9283252315
  C        11.6828176815       10.2346014050        8.8066620147
  C        12.4359052702       10.0411916952        7.4687354454
  C        11.6344425327        7.7514578174        9.6500554308
  C        10.6888445133        7.6228813264        8.4990104450
  C         9.7992984599        8.6950642420        8.1419107774
  C        10.0963643956       10.1149413890        8.6255062139
  N         9.3907711245       10.5194332046        9.8939827985
  C         8.8861330398       11.9655718203        9.8877964600
  O        11.4676869134        9.5953458345       11.1894271971
  O        11.8837185420        6.8413574052       10.4214001999
  C        10.2186181170        6.3172447359        8.2040594453
  O         9.1018053004        5.8106377902        8.6800402125
  O         8.7986612330        8.5000115997        7.4174685791
  O        14.0422379821        8.5087003952       11.1779845751
  O        14.5700739828        7.9957455685        6.4233582995
  O        16.2801287637        8.4966773137       10.1957634426
  O        18.7455135070        9.1783575146        9.4550873042
  N        10.9613254713        5.5051353526        7.4660010687
  C         8.2541792398        9.6952150257       10.3123601162
  H        16.7020037425       10.0823718734        4.6793600167
  H        19.1333330039       10.4007893130        5.2276341302
  H         9.5881839239       10.6566385079        7.8645857970
  H        15.1579372593        7.6685319773        5.7580485457
  H        14.2621372145       10.9726252440        7.6859383594
  H        12.2143402693       10.9325594721        6.8972595160
  H        12.0299528896        9.1319901181        6.9359392194
  H        17.9490202609        8.8554692449       10.1009308168
  H        15.0890970186        8.3186561567       10.9945001674
  H         8.4812232130        8.6591439261       10.4982253220
  H         7.8531161020       10.0171376720       11.3026390167
  H         7.5865430060        9.6316581566        9.4892264663
  H         9.7084395667       12.6465758147        9.5068881514
  H         8.0489052277       11.9979895853        9.1769227899
  H         8.5361223408       12.2238906398       10.9014442030
  H        10.7093864702        4.5537174179        7.3970545758
  H        11.8312168119        5.9416914219        7.1723028607
  H        11.8637761206        9.0015026445       11.8316183630
  H        11.8968950423       11.2299214130        9.1988951761
  C        14.2313504942       10.0292716265        5.2156599468
  H        20.0760056594        9.7462781145        7.2931035329
  H         8.5352178289        6.4713393888        9.1586166546
  H        14.9001283553        9.9056086439        4.3292942027
  H        13.2402081100        9.5637183885        5.0565416886
  H        14.0073715085       11.1050924488        5.2753089956
  H        10.1178245162       10.5120044306       10.6240269834
      57
 i =     1169, time =      584.500, E =      -287.9400336510
  C        17.1080026438       10.0636163886        5.6942565043
  C        16.2481522093        9.6785575822        6.7108573114
  C        16.7753432775        9.4345242528        8.0226565555
  C        18.1928498013        9.4381633105        8.2564922379
  C        19.0025524649        9.7895823550        7.1745365462
  C        18.4352118592       10.1622679465        5.9977612042
  C        15.9061277162        9.0362782122        9.1211435893
  C        14.4692198326        9.3103752600        8.9673642179
  C        13.9640147471        9.9570313581        7.6589473865
  C        14.7768757737        9.4478567871        6.4753390193
  C        13.6572968100        9.0833580933       10.0791391672
  C        12.1355551051        9.1991049832        9.9274726463
  C        11.6884459869       10.2336587649        8.8060965138
  C        12.4394584000       10.0421454316        7.4730681483
  C        11.6375801468        7.7513327999        9.6483159697
  C        10.6888103718        7.6239383156        8.5012699589
  C         9.8011959878        8.6925593849        8.1419206626
  C        10.0938982000       10.1167961767        8.6228391948
  N         9.3863647761       10.5213218896        9.8934708140
  C         8.8838039332       11.9674309744        9.8882073097
  O        11.4682754628        9.5968836906       11.1877557889
  O        11.8895046543        6.8414838740       10.4219913741
  C        10.2163019269        6.3213104980        8.2029776391
  O         9.1002630336        5.8094920620        8.6752233062
  O         8.8005540308        8.4995753467        7.4149953674
  O        14.0404499061        8.5085772070       11.1805018659
  O        14.5709616244        7.9940615595        6.4229824086
  O        16.2796354695        8.4956125767       10.1948352629
  O        18.7444426880        9.1768233656        9.4507908123
  N        10.9651937322        5.5035919190        7.4723801716
  C         8.2560130568        9.6924705240       10.3171132423
  H        16.7071894188       10.0902996663        4.6808657773
  H        19.1361235174       10.4147621038        5.2133757698
  H         9.5945625957       10.6558912677        7.8680791416
  H        15.1594198859        7.6632360939        5.7472642637
  H        14.2716098100       10.9682165929        7.6943206912
  H        12.2183513329       10.9405513978        6.8871309919
  H        12.0182638173        9.1434020430        6.9359792140
  H        17.9380302291        8.8487914109       10.1033195207
  H        15.0754654632        8.3161438425       11.0023727819
  H         8.4851610020        8.6594310684       10.4949184889
  H         7.8629321768       10.0113815772       11.3062131934
  H         7.5871572405        9.6318177123        9.4981105545
  H         9.6956855254       12.6462295405        9.5040130374
  H         8.0522959387       12.0089274657        9.1694071548
  H         8.5215500590       12.2232477549       10.8901503361
  H        10.7096827773        4.5601896215        7.3857424030
  H        11.8160805951        5.9334010903        7.1698788665
  H        11.8635164794        9.0068381676       11.8297813406
  H        11.8890447502       11.2266195003        9.1982590684
  C        14.2296934405       10.0288301248        5.2144375190
  H        20.0836298937        9.7563638975        7.2957391330
  H         8.5211342300        6.4813473182        9.1356863653
  H        14.8868007041        9.9124429334        4.3439326327
  H        13.2598999430        9.5712191923        5.0547863640
  H        14.0148955319       11.0937299517        5.2747972267
  H        10.1205824781       10.5168943361       10.6318745997
      57
 i =     1170, time =      585.000, E =      -287.9395322539
  C        17.1065556994       10.0652902997        5.6933504142
  C        16.2508932625        9.6745223234        6.7072903575
  C        16.7746833435        9.4315058928        8.0232470568
  C        18.1902770577        9.4391834763        8.2527386886
  C        19.0009160241        9.7892059164        7.1779957489
  C        18.4328073369       10.1644026587        5.9957766479
  C        15.9059481277        9.0350865186        9.1215181430
  C        14.4646505517        9.3092995958        8.9697847882
  C        13.9627732649        9.9554918539        7.6598186852
  C        14.7758135584        9.4503862298        6.4756074586
  C        13.6588725774        9.0830811178       10.0777094262
  C        12.1374163146        9.2010748241        9.9265302341
  C        11.6939040762       10.2325961304        8.8056607216
  C        12.4428930026       10.0429190093        7.4773962133
  C        11.6404742643        7.7512736409        9.6462965843
  C        10.6888185825        7.6253016823        8.5038745652
  C         9.8030917192        8.6898487093        8.1419353239
  C        10.0918001601       10.1183744315        8.6202572441
  N         9.3819813554       10.5234417361        9.8931589385
  C         8.8815810786       11.9693162173        9.8883684867
  O        11.4689286762        9.5984802039       11.1859071971
  O        11.8953870339        6.8415329349       10.4226125098
  C        10.2140217273        6.3252544714        8.2017768033
  O         9.0985603803        5.8083361758        8.6704460811
  O         8.8024072602        8.4992252818        7.4125331359
  O        14.0387624118        8.5084225411       11.1831714924
  O        14.5717642201        7.9923961957        6.4226754297
  O        16.2794040051        8.4944808016       10.1941127547
  O        18.7431220202        9.1751639002        9.4466975116
  N        10.9689240911        5.5023973013        7.4789665266
  C         8.2578103925        9.6895818186       10.3221276021
  H        16.7134152234       10.0994776883        4.6826145884
  H        19.1390943000       10.4292130073        5.1982869522
  H         9.6010072412       10.6584465821        7.8684749740
  H        15.1621594663        7.6569898554        5.7350531345
  H        14.2824278863       10.9676983396        7.7034426418
  H        12.2222562590       10.9482575543        6.8762339949
  H        12.0078072227        9.1567936987        6.9370530355
  H        17.9309852643        8.8435659804       10.1018945261
  H        15.0609109628        8.3142426986       11.0106754920
  H         8.4916318907        8.6579775239       10.4917822443
  H         7.8724836344       10.0065518513       11.3078469745
  H         7.5845265526        9.6330861248        9.5054363945
  H         9.6814631805       12.6445481102        9.5025915826
  H         8.0557613371       12.0200504710        9.1622089684
  H         8.5075372361       12.2227300735       10.8786783477
  H        10.7097913847        4.5622617004        7.3734201936
  H        11.8030478706        5.9244469980        7.1661787184
  H        11.8639154232        9.0109088801       11.8304076714
  H        11.8818430420       11.2242170881        9.1981137681
  C        14.2279865036       10.0285128730        5.2130525912
  H        20.0911516597        9.7668720725        7.2984630205
  H         8.5090866770        6.4901975336        9.1112611156
  H        14.8727745157        9.9185355371        4.3585578781
  H        13.2791945069        9.5779295743        5.0519040208
  H        14.0229469393       11.0835113924        5.2747221218
  H        10.1232998576       10.5202840904       10.6401286735
      57
 i =     1171, time =      585.500, E =      -287.9386082318
  C        17.1047699688       10.0668353701        5.6924745806
  C        16.2536065059        9.6705562601        6.7039440790
  C        16.7740943584        9.4283912042        8.0238922890
  C        18.1875611591        9.4402173009        8.2490169267
  C        18.9994953631        9.7888542732        7.1816105405
  C        18.4308615956       10.1665494129        5.9934590630
  C        15.9053001472        9.0340918058        9.1215114757
  C        14.4601034148        9.3082616648        8.9721997034
  C        13.9615956278        9.9538143825        7.6609416794
  C        14.7747341801        9.4526650211        6.4758815703
  C        13.6602390807        9.0828544210       10.0758454710
  C        12.1392153893        9.2031507034        9.9255034139
  C        11.6991290128       10.2314219819        8.8053616858
  C        12.4461668047       10.0435997712        7.4816334015
  C        11.6431246379        7.7512658102        9.6440412036
  C        10.6888736124        7.6269550703        8.5067802058
  C         9.8049502631        8.6869878784        8.1419611052
  C        10.0901150408       10.1196309869        8.6178180112
  N         9.3776919858       10.5257841267        9.8930842497
  C         8.8794266116       11.9711824644        9.8882356712
  O        11.4696431572        9.6001321900       11.1838882495
  O        11.9013335601        6.8415227412       10.4232368418
  C        10.2118183353        6.3290070031        8.2004784208
  O         9.0966745951        5.8072100154        8.6657252315
  O         8.8042225970        8.4989523063        7.4100936035
  O        14.0371598983        8.5082442385       11.1859795691
  O        14.5725271993        7.9907314640        6.4223781966
  O        16.2794401217        8.4932877048       10.1935938832
  O        18.7415418725        9.1733831035        9.4428356752
  N        10.9723992106        5.5015173127        7.4857881596
  C         8.2595698355        9.6865682444       10.3273371393
  H        16.7204004925       10.1098520793        4.6842514064
  H        19.1414716271       10.4437383178        5.1834432822
  H         9.6072166020       10.6645273916        7.8653948264
  H        15.1653073216        7.6503679919        5.7224365061
  H        14.2943190150       10.9706862517        7.7132047008
  H        12.2262164620       10.9549231415        6.8653005408
  H        11.9987399973        9.1718028361        6.9390761807
  H        17.9280694925        8.8398925833       10.0965040511
  H        15.0458375373        8.3128383054       11.0194120278
  H         8.5006337623        8.6546685507       10.4888552487
  H         7.8815488707       10.0027498705       11.3079528077
  H         7.5786647084        9.6354236141        9.5112741917
  H         9.6664515409       12.6419261645        9.5025540867
  H         8.0592543417       12.0311586100        9.1553941643
  H         8.4940394507       12.2224823304       10.8676291061
  H        10.7095786090        4.5599588869        7.3601514065
  H        11.7936006525        5.9156458759        7.1606953319
  H        11.8649729371        9.0137021780       11.8334791214
  H        11.8754707994       11.2229687955        9.1985674441
  C        14.2263112989       10.0283321444        5.2116375166
  H        20.0978184445        9.7777056796        7.3012529718
  H         8.4992849927        6.4975552611        9.0853667415
  H        14.8592308852        9.9236097252        4.3718031295
  H        13.2962956790        9.5830526019        5.0476987529
  H        14.0312121185       11.0754322388        5.2751784784
  H        10.1254320203       10.5221499865       10.6480774931
      57
 i =     1172, time =      586.000, E =      -287.9379635588
  C        17.1026713064       10.0682631790        5.6916340795
  C        16.2562647933        9.6666378628        6.7008338754
  C        16.7735572842        9.4251708080        8.0245579222
  C        18.1846949647        9.4412495260        8.2453540859
  C        18.9983299530        9.7885625225        7.1853098239
  C        18.4294390233       10.1687365795        5.9907803263
  C        15.9041818595        9.0332750952        9.1211405408
  C        14.4556014486        9.3072521088        8.9745859461
  C        13.9605125511        9.9520446974        7.6623315270
  C        14.7736494759        9.4546795481        6.4761515203
  C        13.6613711334        9.0826706305       10.0735821718
  C        12.1409655727        9.2053264022        9.9243892085
  C        11.7041132093       10.2301438472        8.8052071191
  C        12.4492782294       10.0442818208        7.4857461662
  C        11.6455598629        7.7512933135        9.6415767551
  C        10.6889788572        7.6288925146        8.5099668299
  C         9.8067532750        8.6840091529        8.1420041233
  C        10.0888502442       10.1205567168        8.6155269636
  N         9.3735182910       10.5283603451        9.8932732145
  C         8.8772749019       11.9729955063        9.8877765859
  O        11.4704303875        9.6018398689       11.1817026419
  O        11.9073670043        6.8414727560       10.4238426239
  C        10.2097106461        6.3325386919        8.1990956410
  O         9.0945752038        5.8061337568        8.6610237746
  O         8.8060191868        8.4987439507        7.4076649592
  O        14.0356013073        8.5080525556       11.1889367456
  O        14.5733018428        7.9890328550        6.4220289112
  O        16.2797439301        8.4920312347       10.1932631273
  O        18.7396870691        9.1714719670        9.4391857444
  N        10.9755521801        5.5008718270        7.4929222378
  C         8.2612979445        9.6834047684       10.3327020457
  H        16.7279060848       10.1214633544        4.6854213941
  H        19.1426270133       10.4580968438        5.1696525392
  H         9.6131615911       10.6741360099        7.8587963558
  H        15.1680687879        7.6438770310        5.7103107827
  H        14.3070174181       10.9764962349        7.7235706664
  H        12.2304037832       10.9599762176        6.8549008948
  H        11.9910590650        9.1880899774        6.9419083868
  H        17.9292805851        8.8377593695       10.0871369631
  H        15.0306438561        8.3117707825       11.0286416973
  H         8.5121554563        8.6495678129       10.4861111267
  H         7.8899834537       10.0000408602       11.3070477168
  H         7.5697668231        9.6387887223        9.5159840624
  H         9.6513063598       12.6388408928        9.5037539900
  H         8.0627459633       12.0421548615        9.1489428996
  H         8.4808685891       12.2226346441       10.8574544476
  H        10.7090533378        4.5539074064        7.3459693861
  H        11.7887764774        5.9075973947        7.1529735325
  H        11.8665621899        9.0154454748       11.8387418143
  H        11.8700096574       11.2229972868        9.1996838064
  C        14.2247233989       10.0283040314        5.2103171273
  H        20.1030480583        9.7888554679        7.3041283008
  H         8.4916876080        6.5033151123        9.0579089807
  H        14.8472721379        9.9274551518        4.3823840889
  H        13.3096278746        9.5858846470        5.0419487517
  H        14.0394765171       11.0702751663        5.2762479654
  H        10.1265476537       10.5225149169       10.6551792892
      57
 i =     1173, time =      586.500, E =      -287.9382851761
  C        17.1003175979       10.0695688397        5.6908438139
  C        16.2588085765        9.6627932776        6.6980120861
  C        16.7730591723        9.4218743826        8.0252008925
  C        18.1817061177        9.4422534724        8.2418182674
  C        18.9974633230        9.7883702436        7.1889777535
  C        18.4286041134       10.1709616413        5.9877567013
  C        15.9026088804        9.0326220557        9.1204376987
  C        14.4512223415        9.3062755589        8.9768877495
  C        13.9595736409        9.9502660235        7.6639879211
  C        14.7725831219        9.4563929236        6.4764049266
  C        13.6622296540        9.0825213202       10.0709888209
  C        12.1426585943        9.2075681790        9.9231991895
  C        11.7087908796       10.2287952027        8.8052115967
  C        12.4521959410       10.0450467379        7.4896634540
  C        11.6477797068        7.7513394101        9.6389624643
  C        10.6891351662        7.6310812162        8.5133747405
  C         9.8084596151        8.6809835588        8.1420693686
  C        10.0880113615       10.1211539315        8.6133887065
  N         9.3695243489       10.5311490445        9.8937406821
  C         8.8750811725       11.9746943882        9.8869782866
  O        11.4712989541        9.6035728155       11.1793927481
  O        11.9134350137        6.8414034915       10.4244011458
  C        10.2077434795        6.3357798775        8.1976613810
  O         9.0922680179        5.8051314652        8.6563556841
  O         8.8077936039        8.4985903206        7.4052650884
  O        14.0340553148        8.5078639658       11.1920158001
  O        14.5741225428        7.9872896943        6.4215769921
  O        16.2803080598        8.4907275267       10.1931028172
  O        18.7375727338        9.1694476666        9.4357642353
  N        10.9783115043        5.5003727340        7.5003329583
  C         8.2629725062        9.6800904199       10.3381003808
  H        16.7355993409       10.1342136212        4.6857762628
  H        19.1420630232       10.4719114215        5.1577308212
  H         9.6189498893       10.6868945524        7.8490683685
  H        15.1697316705        7.6380412429        5.6996068465
  H        14.3200322689       10.9841836436        7.7343523347
  H        12.2349054740       10.9629219577        6.8456514354
  H        11.9847943767        9.2050216772        6.9453121841
  H        17.9344840502        8.8371188283       10.0740523325
  H        15.0160494982        8.3108697524       11.0382817077
  H         8.5259684872        8.6429896110       10.4835296831
  H         7.8975375604        9.9985237901       11.3057196697
  H         7.5583167119        9.6430792110        9.5200424029
  H         9.6369505158       12.6358851881        9.5059772908
  H         8.0661486944       12.0528058825        9.1428949819
  H         8.4680089837       12.2232942462       10.8486493123
  H        10.7083453722        4.5452577445        7.3311855092
  H        11.7891054063        5.9007401439        7.1428606427
  H        11.8684323613        9.0165060606       11.8456719670
  H        11.8655775875       11.2243017399        9.2014639469
  C        14.2232769727       10.0284486206        5.2092219476
  H        20.1063255744        9.8001648318        7.3070892903
  H         8.4862005342        6.5074548271        9.0292203757
  H        14.8380720817        9.9298449294        4.3889903558
  H        13.3177380620        9.5858348060        5.0345433033
  H        14.0474634339       11.0686697875        5.2779747362
  H        10.1263092191       10.5214174483       10.6609188814
      57
 i =     1174, time =      587.000, E =      -287.9398676507
  C        17.0977600898       10.0707586178        5.6901095330
  C        16.2611970463        9.6590231193        6.6955069241
  C        16.7725830909        9.4185112987        8.0257827470
  C        18.1786052619        9.4432108575        8.2384481892
  C        18.9969167005        9.7883141824        7.1925245932
  C        18.4283887326       10.1732308353        5.9844024612
  C        15.9005968050        9.0321072556        9.1194451621
  C        14.4470136671        9.3053314862        8.9790623893
  C        13.9588226081        9.9485561428        7.6659180259
  C        14.7715499899        9.4577847651        6.4766326519
  C        13.6627857346        9.0823934015       10.0681292122
  C        12.1442974536        9.2098549266        9.9219394565
  C        11.7131330749       10.2274118489        8.8053919478
  C        12.4549182110       10.0459726127        7.4933554653
  C        11.6498019863        7.7513876916        9.6362446515
  C        10.6893422097        7.6334954923        8.5169626024
  C         9.8100401965        8.6779649673        8.1421611070
  C        10.0875788776       10.1214540295        8.6113674300
  N         9.3657371871       10.5341420939        9.8944905370
  C         8.8727844677       11.9762303390        9.8858428791
  O        11.4722657043        9.6053051836       11.1769953672
  O        11.9195229226        6.8413352206       10.4248893034
  C        10.2059458650        6.3386898303        8.1962021510
  O         9.0897575172        5.8042101336        8.6516995729
  O         8.8095533077        8.4984798903        7.4028960463
  O        14.0324731207        8.5076971217       11.1952054170
  O        14.5750175728        7.9854861976        6.4209816585
  O        16.2811213454        8.4893877736       10.1930865958
  O        18.7352139062        9.1673196519        9.4325527827
  N        10.9806767288        5.4999305193        7.5079949117
  C         8.2645777241        9.6765950288       10.3434360892
  H        16.7432114424       10.1480695602        4.6850451901
  H        19.1394608024       10.4849535240        5.1482135849
  H         9.6248930039       10.7022308609        7.8368809872
  H        15.1697788493        7.6332419378        5.6909844471
  H        14.3329190203       10.9927566537        7.7454033060
  H        12.2397969697       10.9634685325        6.8379956373
  H        11.9798577614        9.2219869680        6.9490105799
  H        17.9433772949        8.8378246880       10.0576541473
  H        15.0027756687        8.3099432810       11.0482754132
  H         8.5418264589        8.6353843644       10.4810562131
  H         7.9040360346        9.9982582991       11.3045684736
  H         7.5448894708        9.6481832707        9.5240641337
  H         9.6242302129       12.6336670235        9.5089802193
  H         8.0693849862       12.0629534783        9.1372263820
  H         8.4553923750       12.2245333204       10.8415109770
  H        10.7076451480        4.5353802984        7.3161216530
  H        11.7943439930        5.8951237355        7.1304771870
  H        11.8702807177        9.0173619449       11.8536309562
  H        11.8622209422       11.2267491900        9.2038618524
  C        14.2219853219       10.0287825585        5.2084408837
  H        20.1073389395        9.8115407991        7.3101695359
  H         8.4825215816        6.5101555774        8.9995478595
  H        14.8324623144        9.9306445582        4.3907208410
  H        13.3198446437        9.5826262540        5.0254356388
  H        14.0550038075       11.0708834822        5.2803685167
  H        10.1245117547       10.5189336912       10.6649610391
      57
 i =     1175, time =      587.500, E =      -287.9423618530
  C        17.0950567262       10.0718391816        5.6894314089
  C        16.2633890733        9.6553323075        6.6933450602
  C        16.7721124055        9.4150945805        8.0262657878
  C        18.1754079558        9.4441045307        8.2352795407
  C        18.9966964246        9.7884292363        7.1958610639
  C        18.4288028607       10.1755423104        5.9807493652
  C        15.8981685548        9.0317017111        9.1182151351
  C        14.4430264512        9.3044215694        8.9810634169
  C        13.9583019935        9.9469917116        7.6681252236
  C        14.7705639995        9.4588358862        6.4768273351
  C        13.6630129942        9.0822708711       10.0650771479
  C        12.1458829023        9.2121622153        9.9206188880
  C        11.7171098193       10.2260394806        8.8057673165
  C        12.4574485203       10.0471257556        7.4968022573
  C        11.6516437631        7.7514224836        9.6334741685
  C        10.6895976449        7.6361026266        8.5206846049
  C         9.8114652200        8.6750112455        8.1422824315
  C        10.0875242285       10.1215046473        8.6094127860
  N         9.3621780600       10.5373251608        9.8955144761
  C         8.8703287280       11.9775589637        9.8843898500
  O        11.4733466986        9.6070087832       11.1745527717
  O        11.9256092754        6.8412878039       10.4252850674
  C        10.2043466234        6.3412307464        8.1947478235
  O         9.0870633259        5.8033680686        8.6470357926
  O         8.8113029029        8.4984012079        7.4005621912
  O        14.0308044193        8.5075731712       11.1984898891
  O        14.5760016784        7.9836155474        6.4202168662
  O        16.2821672178        8.4880273795       10.1931836141
  O        18.7326426424        9.1651053578        9.4295237860
  N        10.9826952668        5.4994729388        7.5158380919
  C         8.2660937117        9.6728889863       10.3486090389
  H        16.7504999674       10.1629701706        4.6830671377
  H        19.1346729209       10.4970435968        5.1414542502
  H         9.6313874403       10.7193812287        7.8231264273
  H        15.1678925398        7.6297467931        5.6848844721
  H        14.3452237019       11.0012432016        7.7565495489
  H        12.2451102046       10.9614924869        6.8322713087
  H        11.9761125049        9.2383064335        6.9526846197
  H        17.9554320745        8.8396281290       10.0385910470
  H        14.9915888981        8.3088043878       11.0585277694
  H         8.5593940874        8.6273222393       10.4786353149
  H         7.9093343414        9.9992697646       11.3041518440
  H         7.5301510585        9.6539545007        9.5286869377
  H         9.6139507370       12.6327679198        9.5125175705
  H         8.0723654624       12.0724374170        9.1318991471
  H         8.4430156638       12.2263802351       10.8361883563
  H        10.7071521662        4.5256897479        7.3011871466
  H        11.8035619404        5.8904961868        7.1162975295
  H        11.8717924411        9.0185115212       11.8619134161
  H        11.8599600421       11.2300932978        9.2067835049
  C        14.2208312082       10.0293139396        5.2080118869
  H        20.1059528729        9.8228771747        7.3134130512
  H         8.4802096616        6.5117483625        8.9692456595
  H        14.8308650330        9.9298044461        4.3871963751
  H        13.3159017565        9.5763576365        5.0147238321
  H        14.0619806168       11.0768191802        5.2833890708
  H        10.1210749801       10.5151740696       10.6671009367
      57
 i =     1176, time =      588.000, E =      -287.9448866825
  C        17.0922809166       10.0728141781        5.6888043430
  C        16.2653367604        9.6517439874        6.6915571315
  C        16.7716326185        9.4116539339        8.0266129106
  C        18.1721479820        9.4449156642        8.2323554525
  C        18.9967923448        9.7887459842        7.1988886139
  C        18.4298303812       10.1778769353        5.9768612761
  C        15.8953649466        9.0313753466        9.1168128705
  C        14.4393285644        9.3035525840        8.9828355389
  C        13.9580511263        9.9456471204        7.6705983585
  C        14.7696413333        9.4595259747        6.4769830749
  C        13.6628894835        9.0821358103       10.0619270860
  C        12.1474074001        9.2144539015        9.9192543589
  C        11.7206767315       10.2247358088        8.8063550771
  C        12.4597852457       10.0485517612        7.4999805262
  C        11.6533149447        7.7514293279        9.6307162355
  C        10.6898957584        7.6388524544        8.5244765294
  C         9.8127003812        8.6721938396        8.1424345584
  C        10.0878145905       10.1213636232        8.6074771180
  N         9.3588749289       10.5406645933        9.8967871919
  C         8.8676793747       11.9786427997        9.8826597369
  O        11.4745497893        9.6086493091       11.1721174519
  O        11.9316432927        6.8412802681       10.4255664960
  C        10.2029785545        6.3433608396        8.1933357498
  O         9.0842293282        5.8025987341        8.6423657804
  O         8.8130371509        8.4983433866        7.3982802491
  O        14.0290104134        8.5075143343       11.2018354560
  O        14.5770715032        7.9816879936        6.4192760918
  O        16.2834193149        8.4866680825       10.1933593877
  O        18.7299228458        9.1628410797        9.4266484530
  N        10.9844444259        5.4989507736        7.5237249700
  C         8.2674930800        9.6689650446       10.3535060949
  H        16.7572356137       10.1787583937        4.6798340252
  H        19.1277500798       10.5080154191        5.1376349649
  H         9.6388091465       10.7374045054        7.8088554494
  H        15.1639772621        7.6277087386        5.6815216244
  H        14.3564722302       11.0087383335        7.7675559916
  H        12.2508123405       10.9570569425        6.8287152415
  H        11.9734007926        9.2532165626        6.9559857845
  H        17.9697642508        8.8421377610       10.0178761423
  H        14.9832321609        8.3073009534       11.0688738681
  H         8.5781934608        8.6194629656       10.4762312832
  H         7.9133243932       10.0015219179       11.3049205348
  H         7.5148590346        9.6601895284        9.5344801048
  H         9.6068123546       12.6336618969        9.5163702034
  H         8.0749854241       12.0810677540        9.1268830438
  H         8.4309958901       12.2288066268       10.8326846095
  H        10.7070339210        4.5175118176        7.2868963378
  H        11.8153027018        5.8864254203        7.1011512771
  H        11.8726809506        9.0204014444       11.8697951819
  H        11.8587969222       11.2339877163        9.2100851341
  C        14.2197776465       10.0300369179        5.2079125098
  H        20.1022315551        9.8340183545        7.3168594409
  H         8.4787138429        6.5126888435        8.9388507215
  H        14.8331999104        9.9273822608        4.3786969168
  H        13.3066398034        9.5675425806        5.0027126223
  H        14.0683023040       11.0859885370        5.2869303137
  H        10.1160604198       10.5103022944       10.6672645859
      57
 i =     1177, time =      588.500, E =      -287.9464263041
  C        17.0894738522       10.0737010725        5.6882067472
  C        16.2670202893        9.6482397408        6.6901447318
  C        16.7711236657        9.4081786233        8.0267956092
  C        18.1688240799        9.4456380200        8.2296758951
  C        18.9971771930        9.7892934669        7.2015534758
  C        18.4314431289       10.1802366351        5.9727704430
  C        15.8921998260        9.0310929546        9.1152906800
  C        14.4359406135        9.3027211686        8.9843475389
  C        13.9580981541        9.9445669352        7.6733500035
  C        14.7687845032        9.4598477188        6.4770981352
  C        13.6623989662        9.0819668961       10.0587403433
  C        12.1488805876        9.2167206573        9.9178481413
  C        11.7238367621       10.2235447305        8.8071772748
  C        12.4619591398       10.0502933487        7.5029158747
  C        11.6548465610        7.7513958350        9.6280033628
  C        10.6902320715        7.6417226455        8.5283190148
  C         9.8137295269        8.6695486942        8.1426191550
  C        10.0884207846       10.1210909203        8.6054923962
  N         9.3558062423       10.5441618677        9.8982865663
  C         8.8647877502       11.9794770523        9.8806819846
  O        11.4758918474        9.6102177236       11.1697077890
  O        11.9376455799        6.8413299590       10.4257173826
  C        10.2018533835        6.3450730183        8.1919870092
  O         9.0812740665        5.8018804222        8.6376362174
  O         8.8147696213        8.4982953134        7.3960393439
  O        14.0270425208        8.5075405464       11.2052441644
  O        14.5782227670        7.9796996196        6.4181584515
  O        16.2848620698        8.4853151147       10.1935803971
  O        18.7271104306        9.1605469082        9.4238464312
  N        10.9860432302        5.4983274373        7.5315940948
  C         8.2687659335        9.6647808494       10.3580924120
  H        16.7633236022       10.1954320464        4.6754580679
  H        19.1188362162       10.5179098183        5.1366836611
  H         9.6475662193       10.7555623639        7.7949326876
  H        15.1581074384        7.6271190580        5.6808015884
  H        14.3663885769       11.0145857517        7.7783196750
  H        12.2568992028       10.9503488298        6.8273843285
  H        11.9715201790        9.2661812987        6.9586275994
  H        17.9852931197        8.8448305986        9.9965743716
  H        14.9781474502        8.3053214599       11.0792618802
  H         8.5979312489        8.6123611763       10.4737961417
  H         7.9160261259       10.0049311290       11.3071672418
  H         7.4995614419        9.6667345218        9.5419782133
  H         9.6031806827       12.6366399925        9.5204484889
  H         8.0771785988       12.0887779210        9.1220755896
  H         8.4193666351       12.2317661759       10.8307996862
  H        10.7073952421        4.5118241346        7.2735845169
  H        11.8280553351        5.8823685919        7.0858533359
  H        11.8727398630        9.0234030824       11.8767338025
  H        11.8586937325       11.2380855359        9.2136407770
  C        14.2187625438       10.0309440331        5.2080611679
  H        20.0963897252        9.8449511482        7.3205976451
  H         8.4773927816        6.5135278274        8.9085384259
  H        14.8389301221        9.9235084318        4.3660101156
  H        13.2932734967        9.5568941693        4.9897019211
  H        14.0740017119       11.0977090145        5.2908817177
  H        10.1095930889       10.5044575520       10.6655217055
      57
 i =     1178, time =      589.000, E =      -287.9462657577
  C        17.0867092539       10.0745077916        5.6876166392
  C        16.2684022293        9.6448456870        6.6891221512
  C        16.7705713393        9.4046996487        8.0267869480
  C        18.1654783297        9.4462585213        8.2272679338
  C        18.9978048212        9.7900905583        7.2037757231
  C        18.4335773069       10.1825883723        5.9685700802
  C        15.8887266751        9.0308235912        9.1137181879
  C        14.4329231751        9.3019339959        8.9855521735
  C        13.9584646137        9.9437962144        7.6763563286
  C        14.7680042114        9.4597907004        6.4771708901
  C        13.6615351874        9.0817436485       10.0556176326
  C        12.1502926004        9.2189256376        9.9164203972
  C        11.7265551946       10.2225237028        8.8082444320
  C        12.4639746789       10.0523519794        7.5056043778
  C        11.6562504082        7.7513119093        9.6254001735
  C        10.6905960842        7.6446535337        8.5321475777
  C         9.8145261401        8.6671422546        8.1428346740
  C        10.0893133529       10.1207466657        8.6034231442
  N         9.3529801114       10.5477737719        9.8999638270
  C         8.8616602569       11.9800677683        9.8785110829
  O        11.4773687411        9.6116928421       11.1673636724
  O        11.9435647906        6.8414523422       10.4257200039
  C        10.2009938095        6.3463446379        8.1907388092
  O         9.0782539451        5.8011986234        8.6328523009
  O         8.8164912481        8.4982471912        7.3938574804
  O        14.0248920378        8.5076689209       11.2086747781
  O        14.5794250300        7.9776786474        6.4168914306
  O        16.2864616547        8.4839899194       10.1938117554
  O        18.7243198484        9.1582816520        9.4210550840
  N        10.9875927085        5.4975873959        7.5392859884
  C         8.2698870569        9.6603576810       10.3622997572
  H        16.7686405685       10.2127641005        4.6702399404
  H        19.1083305250       10.5267175524        5.1383631958
  H         9.6578794653       10.7729577328        7.7822983281
  H        15.1506152181        7.6278563585        5.6823996223
  H        14.3746413041       11.0182244064        7.7886150429
  H        12.2632600588       10.9417796903        6.8282349654
  H        11.9703203815        9.2765931227        6.9603445508
  H        18.0003825221        8.8469846261        9.9762839961
  H        14.9765750812        8.3028548768       11.0895139385
  H         8.6180669956        8.6066001388       10.4713312833
  H         7.9175020361       10.0093029158       11.3109734841
  H         7.4849252171        9.6733432829        9.5515058896
  H         9.6031910692       12.6417318905        9.5247248091
  H         8.0788619436       12.0954225017        9.1174274180
  H         8.4083520843       12.2351434110       10.8302444789
  H        10.7082713642        4.5093987628        7.2617131778
  H        11.8402261883        5.8778830917        7.0714321773
  H        11.8718416723        9.0277362660       11.8822276888
  H        11.8596038815       11.2419849688        9.2172785927
  C        14.2177366092       10.0320128252        5.2083368050
  H        20.0888723912        9.8555428907        7.3246811064
  H         8.4756176649        6.5148195238        8.8788280915
  H        14.8471351898        9.9184263086        4.3504706410
  H        13.2774616843        9.5454019902        4.9762271538
  H        14.0790707924       11.1109832364        5.2950550759
  H        10.1019766895       10.4978656615       10.6620793924
      57
 i =     1179, time =      589.500, E =      -287.9443913432
  C        17.0840259048       10.0752536248        5.6869998343
  C        16.2694682701        9.6415494808        6.6884817731
  C        16.7699551793        9.4012072052        8.0265668401
  C        18.1621173904        9.4467743172        8.2251225305
  C        18.9986203548        9.7911582004        7.2055134425
  C        18.4361724388       10.1849199145        5.9643173536
  C        15.8849636146        9.0305351060        9.1121435161
  C        14.4302949714        9.3011873422        8.9864243483
  C        13.9591656925        9.9433544795        7.6796214290
  C        14.7672989199        9.4593497119        6.4772019861
  C        13.6602913385        9.0814433064       10.0526212610
  C        12.1516490709        9.2210585016        9.9149756630
  C        11.7288352141       10.2217123795        8.8095732737
  C        12.4658591943       10.0547255593        7.5080801999
  C        11.6575552314        7.7511692267        9.6229381559
  C        10.6909793080        7.6476167569        8.5359441563
  C         9.8150787721        8.6650077078        8.1430808703
  C        10.0904775890       10.1203817195        8.6012231131
  N         9.3503616979       10.5514955229        9.9017797121
  C         8.8582923412       11.9804522152        9.8761759555
  O        11.4789866575        9.6130785744       11.1650878783
  O        11.9494192803        6.8416618834       10.4255588677
  C        10.2004061019        6.3471785881        8.1896123772
  O         9.0751877524        5.8005341695        8.6279665319
  O         8.8182119874        8.4981895064        7.3917276439
  O        14.0225474945        8.5079130258       11.2121234295
  O        14.5806495070        7.9756382316        6.4155044601
  O        16.2882008657        8.4826975494       10.1940238956
  O        18.7216515736        9.1560857584        9.4181680014
  N        10.9892022662        5.4967180413        7.5467412036
  C         8.2708468969        9.6556842084       10.3661371331
  H        16.7731709794       10.2306965196        4.6645401527
  H        19.0966727064       10.5346199585        5.1422463936
  H         9.6699716651       10.7890059983        7.7715942947
  H        15.1419432816        7.6296748535        5.6857453040
  H        14.3810858022       11.0193344050        7.7983552275
  H        12.2698227322       10.9318231292        6.8310862638
  H        11.9696878485        9.2841284222        6.9609880058
  H        18.0132899719        8.8477756814        9.9585513994
  H        14.9783749778        8.2999568079       11.0995763520
  H         8.6382936458        8.6025858950       10.4688302381
  H         7.9179221397       10.0144103756       11.3162571840
  H         7.4713498877        9.6798385006        9.5633381320
  H         9.6066398065       12.6487580967        9.5293302580
  H         8.0799943439       12.1009631137        9.1128337314
  H         8.3980731633       12.2388328511       10.8306331390
  H        10.7096348578        4.5106513958        7.2515291608
  H        11.8505979041        5.8725947897        7.0586656477
  H        11.8699480003        9.0335260894       11.8860076999
  H        11.8614712531       11.2453580488        9.2208776292
  C        14.2166475028       10.0332310269        5.2086037910
  H        20.0802003606        9.8658040738        7.3292143309
  H         8.4728178736        6.5170577205        8.8498193216
  H        14.8568088231        9.9123767379        4.3334536165
  H        13.2607465253        9.5339538749        4.9626996843
  H        14.0835821989       11.1248769902        5.2992911900
  H        10.0935334315       10.4906955529       10.6572347971
      57
 i =     1180, time =      590.000, E =      -287.9414471637
  C        17.0814454257       10.0759622850        5.6863162940
  C        16.2702112499        9.6383233628        6.6882095909
  C        16.7692500628        9.3976710913        8.0261173167
  C        18.1587316699        9.4471860142        8.2232166124
  C        18.9995640135        9.7925212917        7.2067374344
  C        18.4391725780       10.1872253027        5.9600563695
  C        15.8809064378        9.0301964026        9.1106000114
  C        14.4280597713        9.3004722468        8.9869473568
  C        13.9602163504        9.9432490762        7.6831654866
  C        14.7666615376        9.4585155227        6.4771923039
  C        13.6586561019        9.0810411884       10.0497944232
  C        12.1529611586        9.2231206897        9.9135108183
  C        11.7306905262       10.2211415281        8.8111858009
  C        12.4676453142       10.0574021797        7.5103921083
  C        11.6587953726        7.7509605359        9.6206339997
  C        10.6913735610        7.6505992618        8.5397138556
  C         9.8153805975        8.6631655294        8.1433583321
  C        10.0919152162       10.1200371574        8.5988460320
  N         9.3478962721       10.5553424024        9.9036991531
  C         8.8546797024       11.9806868817        9.8736865684
  O        11.4807569410        9.6143932560       11.1628610702
  O        11.9552610724        6.8419733121       10.4252164680
  C        10.2000919795        6.3475844058        8.1886223985
  O         9.0720682514        5.7998730464        8.6229067243
  O         8.8199497856        8.4981132996        7.3896322176
  O        14.0200026482        8.5082846954       11.2156039254
  O        14.5818638376        7.9735873676        6.4140322823
  O        16.2900739045        8.4814360187       10.1941919413
  O        18.7191990426        9.1539899426        9.4150629237
  N        10.9909750601        5.4957096843        7.5539561944
  C         8.2716416158        9.6507373002       10.3696547631
  H        16.7769437522       10.2492519783        4.6587578620
  H        19.0843623036       10.5419151734        5.1477709014
  H         9.6840479057       10.8033188993        7.7632649706
  H        15.1326374174        7.6322398696        5.6900796800
  H        14.3856709932       11.0177499371        7.8075204026
  H        12.2765223830       10.9210192405        6.8356666983
  H        11.9695910281        9.2886465880        6.9605132778
  H        18.0222752458        8.8463407569        9.9448391205
  H        14.9831322482        8.2967503359       11.1094511172
  H         8.6584376503        8.6005998847       10.4662909195
  H         7.9175171036       10.0199964959       11.3228121733
  H         7.4590625693        9.6860762237        9.5776950185
  H         9.6131014311       12.6573752159        9.5345126664
  H         8.0805572940       12.1054016766        9.1081693451
  H         8.3886121575       12.2427378471       10.8315534395
  H        10.7114053493        4.5157511361        7.2431621290
  H        11.8582904762        5.8662289297        7.0481466062
  H        11.8670911187        9.0408095301       11.8879770479
  H        11.8642517320       11.2479407351        9.2243557705
  C        14.2154482309       10.0345962116        5.2087300612
  H        20.0709532026        9.8758179548        7.3343370283
  H         8.4685458618        6.5206051989        8.8213597686
  H        14.8670020708        9.9055774062        4.3162297966
  H        13.2444372401        9.5233068822        4.9494408932
  H        14.0876324507       11.1385532932        5.3034503562
  H        10.0846181079       10.4830757720       10.6513487354
      57
 i =     1181, time =      590.500, E =      -287.9385442688
  C        17.0790257246       10.0766468460        5.6855367096
  C        16.2706139606        9.6351905191        6.6882925316
  C        16.7684396560        9.3941125161        8.0254302273
  C        18.1553639492        9.4474881177        8.2215544652
  C        19.0005554496        9.7941830385        7.2074025146
  C        18.4424690027       10.1894577034        5.9559047752
  C        15.8766099961        9.0297842012        9.1091369750
  C        14.4262536287        9.2997887071        8.9871013684
  C        13.9616120075        9.9434799387        7.6869536875
  C        14.7660930114        9.4572897117        6.4771424185
  C        13.6566450181        9.0805187306       10.0472189630
  C        12.1542185528        9.2250827733        9.9120448229
  C        11.7321050083       10.2208450573        8.8130774872
  C        12.4693331444       10.0603069450        7.5125546902
  C        11.6599851060        7.7506833960        9.6185375427
  C        10.6917629264        7.6535426203        8.5434079796
  C         9.8154221263        8.6616630202        8.1436630892
  C        10.0936159654       10.1197512914        8.5962929676
  N         9.3455611134       10.5592721964        9.9056535180
  C         8.8508864574       11.9808368160        9.8710839616
  O        11.4826612325        9.6156432155       11.1606872246
  O        11.9610589199        6.8423960409       10.4246790223
  C        10.2000571528        6.3475670159        8.1877981392
  O         9.0689217035        5.7992242062        8.6176777829
  O         8.8216947164        8.4980114617        7.3875827644
  O        14.0173040800        8.5087879084       11.2190774888
  O        14.5830090370        7.9715715386        6.4125425759
  O        16.2920490793        8.4802208290       10.1942923556
  O        18.7170739656        9.1520482542        9.4116827174
  N        10.9929718883        5.4945753639        7.5608374854
  C         8.2722570229        9.6455807321       10.3728671170
  H        16.7799388151       10.2681587305        4.6534129487
  H        19.0721931408       10.5488671944        5.1541456061
  H         9.7000279082       10.8154013784        7.7577424358
  H        15.1235036438        7.6350980441        5.6944053342
  H        14.3883337662       11.0134699859        7.8159681698
  H        12.2831662155       10.9101842272        6.8415317447
  H        11.9700953198        9.2900915171        6.9589915006
  H        18.0257764572        8.8419646316        9.9365187058
  H        14.9901341229        8.2934752453       11.1189870482
  H         8.6780591193        8.6008425279       10.4637648389
  H         7.9165674670       10.0256749129       11.3302229678
  H         7.4483701599        9.6918191755        9.5944669664
  H         9.6218735647       12.6669616755        9.5404972117
  H         8.0805425354       12.1086825916        9.1033870214
  H         8.3801952787       12.2467001699       10.8325815067
  H        10.7134159793        4.5245491448        7.2367979544
  H        11.8625924406        5.8587285403        7.0404949553
  H        11.8634249823        9.0493970729       11.8881652399
  H        11.8678627933       11.2494892578        9.2276036304
  C        14.2141207483       10.0360889149        5.2085949940
  H        20.0619200115        9.8855343363        7.3401211873
  H         8.4626073285        6.5255688636        8.7936400704
  H        14.8767068372        9.8983408589        4.3001973198
  H        13.2298708393        9.5142680380        4.9369334388
  H        14.0912488450       11.1510481762        5.3073348314
  H        10.0757880793       10.4752429641       10.6449477914
      57
 i =     1182, time =      591.000, E =      -287.9366174525
  C        17.0768023932       10.0773248657        5.6846318997
  C        16.2706694628        9.6321534194        6.6887080564
  C        16.7675021236        9.3905268886        8.0245002244
  C        18.1520343508        9.4476789267        8.2201238695
  C        19.0015187306        9.7961517310        7.2074809234
  C        18.4459658783       10.1915818797        5.9519562910
  C        15.8721025610        9.0292766727        9.1077840586
  C        14.4248899430        9.2991292060        8.9868805808
  C        13.9633472711        9.9440334191        7.6909705221
  C        14.7655877901        9.4556712918        6.4770525356
  C        13.6542694529        9.0798567084       10.0449490099
  C        12.1554188931        9.2269308146        9.9105866138
  C        11.7330786785       10.2208433200        8.8152488911
  C        12.4709306514       10.0633603097        7.5146002544
  C        11.6611461404        7.7503365807        9.6166785079
  C        10.6921323090        7.6564090311        8.5470075480
  C         9.8152011738        8.6605297852        8.1439923235
  C        10.0955850376       10.1195511936        8.5935622237
  N         9.3433118216       10.5632685858        9.9075841874
  C         8.8469624493       11.9809752056        9.8683879498
  O        11.4846889909        9.6168515305       11.1585442273
  O        11.9668331226        6.8429396387       10.4239311667
  C        10.2003003665        6.3471407316        8.1871594084
  O         9.0657390258        5.7986071176        8.6122563796
  O         8.8234480919        8.4978773539        7.3855764786
  O        14.0144919770        8.5094263291       11.2225296102
  O        14.5840310694        7.9696246752        6.4110989631
  O        16.2941087152        8.4790565406       10.1943077075
  O        18.7153185708        9.1502781610        9.4079918282
  N        10.9952476251        5.4933312342        7.5673651716
  C         8.2726896897        9.6402576747       10.3758291621
  H        16.7821687592       10.2872576509        4.6489758268
  H        19.0609477254       10.5558590637        5.1604979260
  H         9.7178423016       10.8249927670        7.7552326155
  H        15.1153369010        7.6377715065        5.6976637268
  H        14.3891236578       11.0066552606        7.8236441286
  H        12.2895848207       10.9001496509        6.8481621489
  H        11.9713491427        9.2886224765        6.9566059481
  H        18.0231068295        8.8342883331        9.9341674946
  H        14.9985410299        8.2903936116       11.1280945782
  H         8.6969063671        8.6033584793       10.4612983368
  H         7.9153818268       10.0310703377       11.3380504293
  H         7.4393667899        9.6968827202        9.6135067425
  H         9.6321696233       12.6768648043        9.5475471532
  H         8.0799726696       12.1108032384        9.0984204524
  H         8.3729584405       12.2505926584       10.8333284416
  H        10.7154468396        4.5366448894        7.2324603186
  H        11.8631641641        5.8501187754        7.0360837482
  H        11.8591677513        9.0590220544       11.8867936308
  H        11.8722355047       11.2498595670        9.2305675410
  C        14.2126499745       10.0376999317        5.2081016763
  H        20.0538366250        9.8949895190        7.3466702097
  H         8.4550154053        6.5318311196        8.7665734338
  H        14.8851350952        9.8909186916        4.2864221890
  H        13.2180084559        9.5074243191        4.9255104573
  H        14.0944783604       11.1616255152        5.3107895793
  H        10.0675830690       10.4673727027       10.6385747228
      57
 i =     1183, time =      591.500, E =      -287.9360238018
  C        17.0748268139       10.0780059593        5.6835895059
  C        16.2703758622        9.6292451221        6.6894220113
  C        16.7664244976        9.3869427446        8.0233369756
  C        18.1487947194        9.4477556354        8.2189237268
  C        19.0023741565        9.7984127108        7.2069545291
  C        18.4495327330       10.1935411666        5.9483404470
  C        15.8674574030        9.0286609581        9.1065741539
  C        14.4239863520        9.2984897510        8.9862932620
  C        13.9653914689        9.9448773568        7.6951564584
  C        14.7651433380        9.4536787291        6.4769232606
  C        13.6515711041        9.0790454055       10.0430498203
  C        12.1565473556        9.2286347198        9.9091589546
  C        11.7336061458       10.2211458957        8.8176732295
  C        12.4724268411       10.0664370153        7.5165420531
  C        11.6622875166        7.7499248516        9.6150992372
  C        10.6924619116        7.6591345990        8.5504621319
  C         9.8147230807        8.6598004000        8.1443400303
  C        10.0978131227       10.1194562005        8.5906920810
  N         9.3411244064       10.5672764778        9.9094148174
  C         8.8429993680       11.9811729272        9.8656408841
  O        11.4868063445        9.6180365553       11.1564207386
  O        11.9725480960        6.8436059191       10.4229661533
  C        10.2008140400        6.3463295534        8.1867305460
  O         9.0625295069        5.7980613949        8.6066744491
  O         8.8251921169        8.4977068143        7.3836288321
  O        14.0116384709        8.5101956354       11.2259135093
  O        14.5848701343        7.9677970000        6.4097755998
  O        16.2962167233        8.4779568386       10.1942256249
  O        18.7139249868        9.1486816737        9.4040449390
  N        10.9978167883        5.4920161974        7.5734812065
  C         8.2729392182        9.6348731104       10.3785785462
  H        16.7836245458       10.3062040482        4.6459081398
  H        19.0515196425       10.5632419690        5.1658575915
  H         9.7371729367       10.8318861507        7.7557921877
  H        15.1089478778        7.6397873950        5.6988267396
  H        14.3881674513       10.9977077314        7.8304483320
  H        12.2955355926       10.8918743014        6.8549068854
  H        11.9735511659        9.2845754693        6.9536563007
  H        18.0146662252        8.8235277190        9.9374934494
  H        15.0073826896        8.2878098633       11.1365903399
  H         8.7146028774        8.6080217735       10.4589701523
  H         7.9142865580       10.0357558760       11.3457704022
  H         7.4320985836        9.7010504356        9.6343572513
  H         9.6430636790       12.6863248659        9.5558180179
  H         8.0789025531       12.1117636342        9.0932679588
  H         8.3670665245       12.2542636413       10.8334545907
  H        10.7171942119        4.5512404535        7.2300978611
  H        11.8599758477        5.8406229186        7.0351403725
  H        11.8546510582        9.0692127492       11.8842654791
  H        11.8772547925       11.2489958395        9.2332006281
  C        14.2110450553       10.0394039129        5.2071844807
  H        20.0474409519        9.9041399994        7.3540097909
  H         8.4460789923        6.5389851039        8.7402672676
  H        14.8915969174        9.8836090986        4.2758525781
  H        13.2096499355        9.5032714905        4.9155463696
  H        14.0973260855       11.1696171156        5.3136472037
  H        10.0606176565       10.4597022822       10.6328399930
      57
 i =     1184, time =      592.000, E =      -287.9365833623
  C        17.0731286212       10.0787015933        5.6824024936
  C        16.2697386515        9.6264798814        6.6903947413
  C        16.7651890485        9.3833644160        8.0219510765
  C        18.1456739132        9.4477177287        8.2179406212
  C        19.0030623567        9.8009594110        7.2058199396
  C        18.4530693250       10.1952971957        5.9451471861
  C        15.8627212678        9.0279255044        9.1055211403
  C        14.4235400183        9.2978593242        8.9853603044
  C        13.9677150839        9.9459688355        7.6994717358
  C        14.7647521716        9.4513259199        6.4767542862
  C        13.6485850768        9.0780753709       10.0415580393
  C        12.1575963195        9.2301786931        9.9077747156
  C        11.7336942071       10.2217498673        8.8203303375
  C        12.4738188940       10.0694253762        7.5184049745
  C        11.6634236608        7.7494538640        9.6138228108
  C        10.6927333325        7.6616765268        8.5537500858
  C         9.8139987225        8.6594939489        8.1447014431
  C        10.1003058850       10.1194734173        8.5877175600
  N         9.3389637680       10.5712659959        9.9110877837
  C         8.8390622336       11.9814941229        9.8628648878
  O        11.4889892669        9.6192297941       11.1542839797
  O        11.9781976988        6.8443965730       10.4217746810
  C        10.2015859259        6.3451624709        8.1865269455
  O         9.0592754873        5.7976318012        8.6009349879
  O         8.8269184653        8.4974961513        7.3817414837
  O        14.0087971885        8.5110941036       11.2292059262
  O        14.5854867088        7.9661173548        6.4086216740
  O        16.2983518096        8.4769258174       10.1940392602
  O        18.7128154008        9.1472210713        9.3999218140
  N        11.0006882793        5.4906712944        7.5791957829
  C         8.2730172863        9.6295052118       10.3811786583
  H        16.7843095675       10.3247878855        4.6445513367
  H        19.0446300382       10.5713906602        5.1693835674
  H         9.7577384753       10.8361010632        7.7592738949
  H        15.1048863460        7.6408117431        5.6971470746
  H        14.3856895144       10.9871671987        7.8363642540
  H        12.3008248144       10.8861910938        6.8611522553
  H        11.9769346658        9.2784099285        6.9504880122
  H        18.0017730274        8.8103220034        9.9453850207
  H        15.0157880458        8.2859900659       11.1443510096
  H         8.7309604837        8.6145738487       10.4568473295
  H         7.9135832524       10.0393697840       11.3529521687
  H         7.4264121426        9.7041658176        9.6565635875
  H         9.6537310195       12.6947033338        9.5654362403
  H         8.0774097314       12.1116044041        9.0879162473
  H         8.3625807432       12.2576073836       10.8327050557
  H        10.7183081791        4.5673454464        7.2295012481
  H        11.8533312024        5.8305194094        7.0376482417
  H        11.8502314557        9.0794744608       11.8811179860
  H        11.8828292809       11.2469444551        9.2355124828
  C        14.2093152271       10.0411834925        5.2058035295
  H        20.0432444109        9.9130056789        7.3621761542
  H         8.4362336703        6.5464974970        8.7146303220
  H        14.8956516873        9.8766300517        4.2690780940
  H        13.2052338821        9.5020944869        4.9072619497
  H        14.0998076776       11.1746247327        5.3157906222
  H        10.0553815496       10.4524022274       10.6282513943
      57
 i =     1185, time =      592.500, E =      -287.9379265070
  C        17.0717105793       10.0794289110        5.6810597626
  C        16.2687586266        9.6238385611        6.6915943222
  C        16.7637627353        9.3797496102        8.0203397720
  C        18.1426599907        9.4475641281        8.2171479905
  C        19.0035520776        9.8038168926        7.2040687399
  C        18.4565372892       10.1968426084        5.9424038461
  C        15.8578822507        9.0270523960        9.1046174797
  C        14.4235347459        9.2972164239        8.9841012099
  C        13.9703112885        9.9472674839        7.7039272583
  C        14.7644009603        9.4485992199        6.4765424849
  C        13.6453137366        9.0769282707       10.0404801577
  C        12.1585704388        9.2315675727        9.9064287725
  C        11.7333523303       10.2226506870        8.8232294154
  C        12.4751195996       10.0722570208        7.5202316632
  C        11.6645807667        7.7489256945        9.6128511126
  C        10.6929305903        7.6640262483        8.5568962089
  C         9.8130341747        8.6596213051        8.1450756263
  C        10.1031049592       10.1195994978        8.5846489528
  N         9.3367756769       10.5752572621        9.9125766114
  C         8.8351605658       11.9819962951        9.8600432492
  O        11.4912405271        9.6204809476       11.1520697022
  O        11.9838453599        6.8453203165       10.4203330876
  C        10.2026105475        6.3436569980        8.1865586014
  O         9.0559167541        5.7973622660        8.5949719436
  O         8.8286406002        8.4972400288        7.3798920006
  O        14.0059812931        8.5121317139       11.2324261183
  O        14.5858681990        7.9645805643        6.4076468770
  O        16.3005220441        8.4759532915       10.1937432111
  O        18.7118674581        9.1458237527        9.3956753388
  N        11.0038893111        5.4893273282        7.5846129401
  C         8.2729448173        9.6241677901       10.3837268555
  H        16.7842237420       10.3430528602        4.6451315432
  H        19.0407352055       10.5807027941        5.1704843582
  H         9.7794574681       10.8378561483        7.7654139926
  H        15.1033476236        7.6407109082        5.6922565830
  H        14.3819573067       10.9755960895        7.8414773216
  H        12.3053479583       10.8837264500        6.8664329287
  H        11.9817809385        9.2705721164        6.9474277576
  H        17.9860406873        8.7954093412        9.9564010820
  H        15.0231001781        8.2851445920       11.1513546161
  H         8.7460613741        8.6227224783       10.4549723870
  H         7.9135338307       10.0416381906       11.3593330699
  H         7.4219606084        9.7061342601        9.6798597881
  H         9.6635711068       12.7015618678        9.5765754234
  H         8.0755708094       12.1103788655        9.0823026545
  H         8.3594546709       12.2605834368       10.8308999061
  H        10.7183985278        4.5839732154        7.2303486252
  H        11.8437454654        5.8200557847        7.0434290793
  H        11.8462325537        9.0894027202       11.8779321510
  H        11.8889423774       11.2438111432        9.2375752506
  C        14.2074551569       10.0430415801        5.2039244853
  H        20.0414773775        9.9217083138        7.3712721591
  H         8.4258797430        6.5538562550        8.6892617701
  H        14.8970771540        9.8700770253        4.2663781377
  H        13.2049084137        9.5040320914        4.9007061493
  H        14.1019572053       11.1764959157        5.3171540471
  H        10.0521786368       10.4455410693       10.6251418685
      57
 i =     1186, time =      593.000, E =      -287.9396634430
  C        17.0705880055       10.0801949906        5.6795723386
  C        16.2674441494        9.6213306439        6.6929763567
  C        16.7621242545        9.3760889017        8.0185163710
  C        18.1397700834        9.4472935943        8.2165284019
  C        19.0038272825        9.8069873953        7.2017108744
  C        18.4598873166       10.1981661577        5.9401392651
  C        15.8529756545        9.0260322360        9.1038597720
  C        14.4239528496        9.2965432281        8.9825529975
  C        13.9731457182        9.9487124933        7.7084892174
  C        14.7640795189        9.4455082142        6.4762855781
  C        13.6417916560        9.0755976132       10.0398279459
  C        12.1594629450        9.2327915591        9.9051289923
  C        11.7325886015       10.2238306584        8.8263515575
  C        12.4763265561       10.0748497569        7.5220370023
  C        11.6657714002        7.7483492123        9.6121945555
  C        10.6930337032        7.6661519100        8.5598981055
  C         9.8118455995        8.6601942048        8.1454572765
  C        10.1062335842       10.1198199172        8.5815383149
  N         9.3345382303       10.5792307281        9.9138510864
  C         8.8313345531       11.9827225604        9.8571816982
  O        11.4935429914        9.6218287990       11.1497335821
  O        11.9895002809        6.8463756102       10.4186291870
  C        10.2038730620        6.3418437598        8.1868353746
  O         9.0524278113        5.7973006278        8.5887783244
  O         8.8303558235        8.4969359254        7.3780758252
  O        14.0032252200        8.5133110064       11.2355619484
  O        14.5860172497        7.9631832361        6.4068426412
  O        16.3027173656        8.4750384237       10.1933362741
  O        18.7109663681        9.1444271934        9.3914025352
  N        11.0074011532        5.4880293216        7.5898015252
  C         8.2727496410        9.6189279652       10.3862938277
  H        16.7833429676       10.3608845365        4.6477900824
  H        19.0401189298       10.5913644445        5.1688326483
  H         9.8019984532       10.8374725868        7.7737610119
  H        15.1042255975        7.6395556737        5.6842692189
  H        14.3773282985       10.9638029279        7.8458389663
  H        12.3089860659       10.8849575387        6.8703599793
  H        11.9883257976        9.2615881761        6.9448269340
  H        17.9692229623        8.7797162686        9.9689446196
  H        15.0287064022        8.2854643987       11.1575114029
  H         8.7598907574        8.6320158429       10.4534094970
  H         7.9143723698       10.0422983244       11.3646739983
  H         7.4183441871        9.7068490066        9.7036914554
  H         9.6719886577       12.7064861913        9.5892480061
  H         8.0734899283       12.1081508971        9.0764320809
  H         8.3576373499       12.2631419866       10.8279495772
  H        10.7170197437        4.5998536727        7.2322453980
  H        11.8320948032        5.8096745310        7.0520864410
  H        11.8430133518        9.0985013142       11.8753375271
  H        11.8955317547       11.2397960151        9.2394685855
  C        14.2054826670       10.0449616346        5.2015450869
  H        20.0421563190        9.9302645731        7.3812779870
  H         8.4155331208        6.5604778363        8.6640294905
  H        14.8957550069        9.8640803145        4.2679095303
  H        13.2086611438        9.5091254845        4.8959493666
  H        14.1037718483       11.1751973388        5.3176718358
  H        10.0512070292       10.4392596197       10.6237320924
      57
 i =     1187, time =      593.500, E =      -287.9414146453
  C        17.0697844736       10.0809926564        5.6779832014
  C        16.2658259038        9.6189991950        6.6944736526
  C        16.7602768697        9.3724204650        8.0165229579
  C        18.1370571471        9.4469094874        8.2160698063
  C        19.0038927809        9.8104296458        7.1988025196
  C        18.4630531814       10.1992581061        5.9383725163
  C        15.8481048371        9.0248713801        9.1032487066
  C        14.4247607152        9.2958291825        8.9807842067
  C        13.9761395553        9.9502143339        7.7130594224
  C        14.7637810219        9.4421081351        6.4759846352
  C        13.6381059089        9.0740991467       10.0396082621
  C        12.1602549743        9.2338265727        9.9038995747
  C        11.7314253865       10.2252469126        8.8296320493
  C        12.4774210302       10.0771132314        7.5237989867
  C        11.6669890347        7.7477436298        9.6118649108
  C        10.6930211608        7.6679973847        8.5627198126
  C         9.8104703097        8.6612099449        8.1458348946
  C        10.1096748421       10.1201045397        8.5784927880
  N         9.3322732968       10.5831123350        9.9148806782
  C         8.8276662602       11.9836918430        9.8543197330
  O        11.4958520130        9.6232900749       11.1472687449
  O        11.9950965196        6.8475426557       10.4166768540
  C        10.2053378271        6.3397824666        8.1873588432
  O         9.0488377023        5.7974882754        8.5824354603
  O         8.8320378043        8.4965866310        7.3763116849
  O        14.0005922049        8.5146183869       11.2385608686
  O        14.5859564091        7.9619256983        6.4061813609
  O        16.3049004245        8.4741917586       10.1928253846
  O        18.7100236828        9.1429946791        9.3872462187
  N        11.0111344636        5.4868315053        7.5947819480
  C         8.2724703042        9.6139207549       10.3889115591
  H        16.7816456210       10.3779628460        4.6525083317
  H        19.0427583079       10.6032308480        5.1645106952
  H         9.8246828035       10.8354493273        7.7835723316
  H        15.1070649461        7.6376389707        5.6738778706
  H        14.3722860188       10.9528733551        7.8494706543
  H        12.3116329269       10.8900300656        6.8727045477
  H        11.9966659922        9.2521035296        6.9430370829
  H        17.9530375411        8.7643025536        9.9813950402
  H        15.0320742613        8.2870810628       11.1626729014
  H         8.7723221073        8.6417889669       10.4522387092
  H         7.9162724388       10.0411503123       11.3687811879
  H         7.4151139726        9.7062252876        9.7271386833
  H         9.6784150307       12.7091318683        9.6032171951
  H         8.0713104026       12.1050336441        9.0704038137
  H         8.3570382303       12.2652274763       10.8239011559
  H        10.7137517941        4.6135088550        7.2347255594
  H        11.8197319859        5.8000496045        7.0628736373
  H        11.8409193058        9.1062301790       11.8739223963
  H        11.9024512053       11.2352264578        9.2412743682
  C        14.2034497682       10.0468988855        5.1987180699
  H        20.0450062193        9.9385544745        7.3919788672
  H         8.4058091964        6.5657619715        8.6391599045
  H        14.8917536545        9.8588092544        4.2735818096
  H        13.2161807213        9.5172039806        4.8930450322
  H        14.1052173090       11.1709159178        5.3173028291
  H        10.0524707086       10.4337859381       10.6240606619
      57
 i =     1188, time =      594.000, E =      -287.9428739027
  C        17.0693040254       10.0818187781        5.6763304581
  C        16.2639253759        9.6168589534        6.6960312718
  C        16.7582104095        9.3687416409        8.0143856916
  C        18.1345385649        9.4464139133        8.2157494415
  C        19.0037782994        9.8141347199        7.1953904090
  C        18.4660325320       10.2001435460        5.9370574289
  C        15.8433216146        9.0235669536        9.1027720832
  C        14.4259188060        9.2950558010        8.9788557090
  C        13.9792406917        9.9516954920        7.7175877092
  C        14.7634943745        9.4384256035        6.4756382241
  C        13.6343095500        9.0724389249       10.0398068176
  C        12.1609377463        9.2346645483        9.9027490959
  C        11.7298818491       10.2268612504        8.8330369696
  C        12.4783981944       10.0790189743        7.5255014458
  C        11.6682362822        7.7471246246        9.6118580244
  C        10.6928736393        7.6695357218        8.5653634236
  C         9.8089373777        8.6626636864        8.1462010895
  C        10.1134450706       10.1204136980        8.5755966855
  N         9.3299923748       10.5868704010        9.9156662566
  C         8.8241853097       11.9849148973        9.8514609368
  O        11.4981538646        9.6248871480       11.1446564310
  O        12.0006298509        6.8488085956       10.4144761450
  C        10.2069795085        6.3375174300        8.1881296860
  O         9.0451467138        5.7979522359        8.5759620270
  O         8.8336793594        8.4961930568        7.3745977014
  O        13.9981059499        8.5160521812       11.2414067195
  O        14.5857256903        7.9607820632        6.4056050744
  O        16.3070595896        8.4734131789       10.1922151172
  O        18.7089645252        9.1414822298        9.3832829946
  N        11.0150133740        5.4857534370        7.5996445374
  C         8.2721488505        9.6092174540       10.3916309231
  H        16.7790945307       10.3942063933        4.6591670028
  H        19.0483126711       10.6160735073        5.1579651960
  H         9.8470514609       10.8324429952        7.7940371346
  H        15.1111836292        7.6353809977        5.6620294568
  H        14.3672965873       10.9438066919        7.8524625738
  H        12.3132943824       10.8987408765        6.8735303088
  H        12.0068943208        9.2426278692        6.9423202321
  H        17.9386182913        8.7498943249        9.9925506581
  H        15.0329024408        8.2900662583       11.1667916065
  H         8.7834458251        8.6514272192       10.4515125043
  H         7.9193573867       10.0380877922       11.3716475396
  H         7.4117295556        9.7042207509        9.7495467139
  H         9.6825361038       12.7093594396        9.6183108569
  H         8.0691580020       12.1011359548        9.0642666402
  H         8.3574825821       12.2668420947       10.8188679806
  H        10.7082394305        4.6238375007        7.2373725768
  H        11.8081491665        5.7918038451        7.0749242048
  H        11.8401532688        9.1123011609       11.8740616738
  H        11.9096307586       11.2304394777        9.2431139574
  C        14.2013950145       10.0488282152        5.1954944724
  H        20.0495141416        9.9465303180        7.4032059701
  H         8.3971194605        6.5693098251        8.6146369737
  H        14.8853058781        9.8543185013        4.2830826344
  H        13.2269301752        9.5279951660        4.8919045531
  H        14.1062754982       11.1640320657        5.3160481127
  H        10.0557503917       10.4292817059       10.6259470373
      57
 i =     1189, time =      594.500, E =      -287.9437996085
  C        17.0691439198       10.0826718108        5.6746503192
  C        16.2617533468        9.6149105965        6.6976041043
  C        16.7559041953        9.3650245400        8.0121179165
  C        18.1322120491        9.4458065927        8.2155393367
  C        19.0035270356        9.8181180666        7.1915091190
  C        18.4688627954       10.2008690325        5.9361099736
  C        15.8386481042        9.0221070771        9.1024132992
  C        14.4273892347        9.2941992930        8.9768206621
  C        13.9824183308        9.9530926703        7.7220541765
  C        14.7632060251        9.4344648855        6.4752427456
  C        13.6304321168        9.0706149883       10.0404017467
  C        12.1615066415        9.2353040314        9.9016775317
  C        11.7279683748       10.2286423073        8.8365542749
  C        12.4792603570       10.0805821151        7.5271273809
  C        11.6695204074        7.7465059041        9.6121641227
  C        10.6925709478        7.6707539158        8.5678539205
  C         9.8072683012        8.6645562892        8.1465498183
  C        10.1175862406       10.1207008191        8.5729231021
  N         9.3277029386       10.5904971511        9.9162267847
  C         8.8208884761       11.9863969321        9.8485852815
  O        11.5004574925        9.6266419074       11.1418779340
  O        12.0061321738        6.8501656279       10.4120158876
  C        10.2087829505        6.3350796387        8.1891501913
  O         9.0413366620        5.7987069120        8.5693338885
  O         8.8352843408        8.4957545541        7.3729203706
  O        13.9957646632        8.5176205163       11.2441036849
  O        14.5853692714        7.9597145016        6.4050427776
  O        16.3091986230        8.4726976576       10.1915061157
  O        18.7077294123        9.1398479030        9.3795448856
  N        11.0189681010        5.4847777549        7.6045123904
  C         8.2718266775        9.6048504841       10.3945085971
  H        16.7756231708       10.4096841647        4.6675880634
  H        19.0562610629       10.6295903580        5.1498752191
  H         9.8687829785       10.8292068696        7.8043077951
  H        15.1158384634        7.6332357345        5.6497326248
  H        14.3627826487       10.9374978645        7.8549263957
  H        12.3140467747       10.9106378235        6.8731268883
  H        12.0191040461        9.2335408121        6.9428668496
  H        17.9266261739        8.7369491977       10.0015785843
  H        15.0310439872        8.2944598751       11.1698751504
  H         8.7934639433        8.6603721326       10.4512681042
  H         7.9237191709       10.0330574397       11.3734034022
  H         7.4076340186        9.7007973929        9.7704510287
  H         9.6842170704       12.7071622235        9.6344060090
  H         8.0671427175       12.0965513091        9.0580359266
  H         8.3587491917       12.2680224010       10.8130125221
  H        10.7002296115        4.6301828958        7.2399045625
  H        11.7989051850        5.7855247274        7.0873277714
  H        11.8407853632        9.1166529571       11.8758810902
  H        11.9170549179       11.2257654885        9.2451298253
  C        14.1993511351       10.0507380416        5.1919246540
  H        20.0550422069        9.9541797098        7.4148157010
  H         8.3897009888        6.5708920099        8.5903131069
  H        14.8767629914        9.8505832721        4.2959559430
  H        13.2401971586        9.5411604868        4.8923531137
  H        14.1069311873       11.1550546237        5.3139307076
  H        10.0606915768       10.4258839706       10.6290716908
      57
 i =     1190, time =      595.000, E =      -287.9441244921
  C        17.0693019537       10.0835349017        5.6730095685
  C        16.2593514554        9.6131822599        6.6991258151
  C        16.7533726307        9.3612920890        8.0097646351
  C        18.1301046234        9.4450965056        8.2154107826
  C        19.0031926319        9.8223397707        7.1872549226
  C        18.4715535737       10.2014811751        5.9354417247
  C        15.8341732752        9.0204986745        9.1021612270
  C        14.4291097263        9.2932479797        8.9747634593
  C        13.9856023846        9.9543364389        7.7263788169
  C        14.7629057764        9.4302859707        6.4748002113
  C        13.6265571182        9.0686527181       10.0413567764
  C        12.1619486237        9.2357349821        9.9006990383
  C        11.7257224446       10.2305330278        8.8401239558
  C        12.4799993782       10.0818215506        7.5286298145
  C        11.6708273051        7.7459118502        9.6127649406
  C        10.6920969186        7.6716248120        8.5701863691
  C         9.8055095401        8.6668598723        8.1468691911
  C        10.1220824815       10.1209111245        8.5705855724
  N         9.3254514740       10.5939340898        9.9165818160
  C         8.8178089340       11.9881101711        9.8457086260
  O        11.5027478329        9.6285403759       11.1389718480
  O        12.0115584985        6.8515846842       10.4093222338
  C        10.2107068687        6.3325351788        8.1904058713
  O         9.0374452772        5.7997421075        8.5626131904
  O         8.8368344003        8.4952774325        7.3712893617
  O        13.9935902626        8.5193107546       11.2466196725
  O        14.5849343977        7.9587007131        6.4044321520
  O        16.3112921006        8.4720507555       10.1907079249
  O        18.7062936962        9.1380780978        9.3761001374
  N        11.0228638334        5.4838672884        7.6094277760
  C         8.2715475361        9.6009035706       10.3975462487
  H        16.7711995248       10.4242894916        4.6773929885
  H        19.0658532576       10.6431908481        5.1411830443
  H         9.8892642036       10.8265991797        7.8133508978
  H        15.1202478698        7.6316640168        5.6381434500
  H        14.3591756308       10.9347821473        7.8569238558
  H        12.3139990706       10.9248744874        6.8719512713
  H        12.0331545678        9.2252658659        6.9447907373
  H        17.9175976700        8.7259563923       10.0077716046
  H        15.0265136022        8.3001958449       11.1719139111
  H         8.8024517296        8.6679742174       10.4515341431
  H         7.9293418336       10.0261420596       11.3742653278
  H         7.4023942264        9.6959703898        9.7891765548
  H         9.6834458267       12.7026851162        9.6511165444
  H         8.0653975923       12.0914439823        9.0518167087
  H         8.3605589934       12.2688068852       10.8066464451
  H        10.6897749246        4.6322876999        7.2421795765
  H        11.7936509793        5.7818371452        7.0990015406
  H        11.8427458764        9.1193575038       11.8792080285
  H        11.9246097523       11.2215977708        9.2474347175
  C        14.1973871402       10.0525932540        5.1881290629
  H        20.0608055065        9.9613742767        7.4264678700
  H         8.3837724979        6.5704029173        8.5663917467
  H        14.8667589518        9.8475754795        4.3113616872
  H        13.2548327304        9.5560426346        4.8941319002
  H        14.1071577258       11.1447722937        5.3110312191
  H        10.0667698146       10.4237784079       10.6329756504
      57
 i =     1191, time =      595.500, E =      -287.9439877339
  C        17.0697700430       10.0843924710        5.6714708704
  C        16.2567538170        9.6116895645        6.7005403015
  C        16.7506249314        9.3575484282        8.0073598977
  C        18.1282256360        9.4442917628        8.2153294268
  C        19.0028288983        9.8267758561        7.1827154738
  C        18.4741336201       10.2020360042        5.9349494230
  C        15.8299615350        9.0187413228        9.1020034884
  C        14.4310194855        9.2921881149        8.9727593113
  C        13.9887472335        9.9553890344        7.7305095223
  C        14.7625814950        9.4259326657        6.4743115563
  C        13.6227476661        9.0665718136       10.0426294908
  C        12.1622547064        9.2359535709        9.8998205094
  C        11.7231771259       10.2324856515        8.8437047364
  C        12.4806158148       10.0827865834        7.5299705447
  C        11.6721453873        7.7453652798        9.6136359127
  C        10.6914361814        7.6721348591        8.5723744874
  C         9.8037014053        8.6695483842        8.1471484544
  C        10.1269308234       10.1209955992        8.5686746948
  N         9.3232754799       10.5971442231        9.9167605195
  C         8.8149508679       11.9900194193        9.8428297893
  O        11.5050281881        9.6305654565       11.1359816705
  O        12.0168925278        6.8530411184       10.4064162103
  C        10.2127173982        6.3299395901        8.1918824813
  O         9.0334945580        5.8010360431        8.5558222596
  O         8.8383201670        8.4947671769        7.3697055203
  O        13.9915818442        8.5211177213       11.2489399124
  O        14.5844604717        7.9577165512        6.4037171732
  O        16.3133257726        8.4714744527       10.1898260859
  O        18.7046422358        9.1361609703        9.3729810385
  N        11.0265933379        5.4829516823        7.6144283028
  C         8.2713472142        9.5974211488       10.4007398772
  H        16.7657767850       10.4380380445        4.6881656098
  H        19.0763306111       10.6563151380        5.1328253487
  H         9.9080549720       10.8254224116        7.8202546866
  H        15.1237649167        7.6310329258        5.6282033205
  H        14.3567732532       10.9361523425        7.8585038949
  H        12.3132987200       10.9405003051        6.8705538505
  H        12.0488772816        9.2180759893        6.9481186056
  H        17.9117707110        8.7171976832       10.0107057542
  H        15.0194864638        8.3071702030       11.1729509674
  H         8.8105348967        8.6737253210       10.4523165914
  H         7.9361682797       10.0174872987       11.3745723351
  H         7.3957048322        9.6897546842        9.8053086094
  H         9.6803990247       12.6962101994        9.6680953549
  H         8.0640324129       12.0859677790        9.0456810199
  H         8.3626018561       12.2692577389       10.8001089602
  H        10.6771476430        4.6304962751        7.2442655719
  H        11.7936270544        5.7811459311        7.1091178270
  H        11.8458379605        9.1206968265       11.8836154844
  H        11.9322170443       11.2182671046        9.2501337915
  C        14.1955674601       10.0543744237        5.1842337139
  H        20.0660537022        9.9680295855        7.4378602615
  H         8.3793682191        6.5679188952        8.5429543358
  H        14.8560705175        9.8451763678        4.3282836161
  H        13.2694909248        9.5718986919        4.8968917449
  H        14.1069388663       11.1340729169        5.3074564892
  H        10.0734285048       10.4231074066       10.6371684984
      57
 i =     1192, time =      596.000, E =      -287.9435147820
  C        17.0705445936       10.0852383320        5.6700782872
  C        16.2539610307        9.6104272264        6.7018131902
  C        16.7476385459        9.3537479596        8.0049048348
  C        18.1265548467        9.4433911705        8.2152554051
  C        19.0024800414        9.8314587370        7.1779237916
  C        18.4766632348       10.2025967029        5.9345246608
  C        15.8260211908        9.0168096957        9.1019278428
  C        14.4330808562        9.2909937979        8.9708557823
  C        13.9918605125        9.9562572827        7.7344547141
  C        14.7622161394        9.4213924572        6.4737718831
  C        13.6190142076        9.0643661775       10.0441898602
  C        12.1624201247        9.2359600675        9.8990363812
  C        11.7203342892       10.2344824947        8.8473056330
  C        12.4811228309       10.0835517503        7.5311348843
  C        11.6734768446        7.7448834714        9.6147591423
  C        10.6905652411        7.6722812794        8.5744650773
  C         9.8018609957        8.6726273867        8.1473798681
  C        10.1321852319       10.1209196624        8.5672391718
  N         9.3211828708       10.6001357715        9.9167956541
  C         8.8122694632       11.9921028269        9.8399085112
  O        11.5073366489        9.6327192965       11.1329242870
  O        12.0221905975        6.8545287716       10.4032854274
  C        10.2148072088        6.3273138993        8.1935819910
  O         9.0294580508        5.8025738207        8.5488863095
  O         8.8397524746        8.4942236074        7.3681488829
  O        13.9897018612        8.5230613376       11.2510828166
  O        14.5839709507        7.9567307447        6.4028454187
  O        16.3153121454        8.4709637558       10.1888527995
  O        18.7027485888        9.1340628078        9.3701679676
  N        11.0301265602        5.4819348203        7.6195785474
  C         8.2712501059        9.5943853928       10.4041077253
  H        16.7592358924       10.4511565060        4.6995926420
  H        19.0871114289       10.6685985704        5.1255604949
  H         9.9250529675       10.8263150230        7.8243755360
  H        15.1259436880        7.6315955432        5.6205063233
  H        14.3557053912       10.9417500918        7.8596964547
  H        12.3120930000       10.9567277965        6.8694799154
  H        12.0662412532        9.2120415633        6.9528430523
  H        17.9091592117        8.7107366243       10.0101727974
  H        15.0101977887        8.3153259505       11.1730666482
  H         8.8179106834        8.6773211435       10.4536129558
  H         7.9441831543       10.0071888219       11.3747601173
  H         7.3873653359        9.6820819831        9.8188170415
  H         9.6753727871       12.6880582207        9.6851924147
  H         8.0631239794       12.0802098133        9.0396127426
  H         8.3645750030       12.2694502930       10.7936812868
  H        10.6626769741        4.6255738644        7.2464244647
  H        11.7994668833        5.7835779914        7.1173585201
  H        11.8498220478        9.1210921225       11.8885563945
  H        11.9398933348       11.2159947400        9.2533406227
  C        14.1939354280       10.0560931901        5.1803321867
  H        20.0701793898        9.9741597184        7.4488378496
  H         8.3763291827        6.5636353884        8.5197742335
  H        14.8454941480        9.8431659358        4.3457255722
  H        13.2828113138        9.5880870837        4.9002530049
  H        14.1062629044       11.1237906450        5.3032908051
  H        10.0802024156       10.4239805432       10.6412248967
      57
 i =     1193, time =      596.500, E =      -287.9427580844
  C        17.0716144441       10.0860543504        5.6688947299
  C        16.2510080237        9.6094080804        6.7028951175
  C        16.7444310272        9.3498935004        8.0024300928
  C        18.1250916979        9.4424052205        8.2151455218
  C        19.0021867960        9.8363608157        7.1729755649
  C        18.4791627580       10.2032159163        5.9340721365
  C        15.8224144266        9.0146992112        9.1019270144
  C        14.4352301172        9.2896549499        8.9691241299
  C        13.9949213688        9.9569671974        7.7381754144
  C        14.7617961059        9.4167104862        6.4731832583
  C        13.6154135829        9.0620580219       10.0459883059
  C        12.1624363342        9.2357529676        9.8983517541
  C        11.7172317351       10.2364868943        8.8508929409
  C        12.4815307037       10.0841857285        7.5321010567
  C        11.6748032962        7.7444923844        9.6161010707
  C        10.6894695111        7.6720582765        8.5764803354
  C         9.8000293390        8.6760638153        8.1475514110
  C        10.1378279329       10.1206698297        8.5663270959
  N         9.3192065124       10.6028784676        9.9167162631
  C         8.8097452196       11.9943030259        9.8369428087
  O        11.5096839060        9.6349740739       11.1298623934
  O        12.0274435114        6.8560225348       10.3999589165
  C        10.2169427039        6.3247123094        8.1954847232
  O         9.0253661839        5.8043161636        8.5418139732
  O         8.8411235565        8.4936542539        7.3666202427
  O        13.9879285065        8.5251397026       11.2530391812
  O        14.5834847802        7.9557312894        6.4017884237
  O        16.3172369422        8.4705218342       10.1877897808
  O        18.7006154601        9.1317784092        9.3676730191
  N        11.0334276310        5.4807348020        7.6248360125
  C         8.2712735740        9.5918062011       10.4076074150
  H        16.7515349577       10.4637118176        4.7112121505
  H        19.0975580848       10.6795640834        5.1201310287
  H         9.9400188199       10.8296776692        7.8252603754
  H        15.1264613187        7.6334993641        5.6155355829
  H        14.3559906950       10.9513037587        7.8604696441
  H        12.3105333347       10.9725982120        6.8692504439
  H        12.0849476996        9.2072158003        6.9588378811
  H        17.9097550754        8.7066671897       10.0060722252
  H        14.9991326613        8.3244741224       11.1723452113
  H         8.8246150996        8.6785374255       10.4553912030
  H         7.9532394551        9.9955094720       11.3753366442
  H         7.3774814481        9.6729626062        9.8296399247
  H         9.6688601732       12.6787523729        9.7020209304
  H         8.0627496336       12.0743328887        9.0336642306
  H         8.3661424927       12.2694531122       10.7877313999
  H        10.6470258479        4.6185865848        7.2489924984
  H        11.8110463258        5.7889462735        7.1237505915
  H        11.8543771650        9.1210054776       11.8933387523
  H        11.9475442278       11.2149569966        9.2570975147
  C        14.1925553318       10.0577456633        5.1765823569
  H        20.0726205303        9.9797088006        7.4591060892
  H         8.3744257171        6.5579208563        8.4969225329
  H        14.8360931519        9.8412891835        4.3623111566
  H        13.2931274505        9.6037049705        4.9037619322
  H        14.1051330303       11.1149276969        5.2986810966
  H        10.0865774313       10.4264872504       10.6447086063
      57
 i =     1194, time =      597.000, E =      -287.9418377155
  C        17.0729656527       10.0868237475        5.6679764243
  C        16.2479291298        9.6086414393        6.7037426761
  C        16.7410234314        9.3459856145        7.9999626956
  C        18.1238288801        9.4413453686        8.2149526688
  C        19.0019787971        9.8414539242        7.1679661845
  C        18.4816457351       10.2039408062        5.9335067083
  C        15.8191971948        9.0124030667        9.1019961391
  C        14.4374044314        9.2881637625        8.9676299155
  C        13.9979221737        9.9575755521        7.7416423833
  C        14.7613071955        9.4119303255        6.4725482727
  C        13.6119957707        9.0596694477       10.0479733828
  C        12.1622959017        9.2353329561        9.8977700884
  C        11.7139101995       10.2384713129        8.8544397441
  C        12.4818557918       10.0847605815        7.5328622807
  C        11.6761043684        7.7442183029        9.6176246366
  C        10.6881357236        7.6714661856        8.5784476074
  C         9.7982460800        8.6798214020        8.1476511766
  C        10.1438329564       10.1202617466        8.5659516389
  N         9.3173722887       10.6053488394        9.9165488231
  C         8.8073443755       11.9965546423        9.8339321575
  O        11.5120816891        9.6373026650       11.1268575445
  O        12.0326506549        6.8574988155       10.3964665267
  C        10.2190925772        6.3221851949        8.1975677061
  O         9.0212533593        5.8062176758        8.5346068112
  O         8.8424274811        8.4930674214        7.3651193598
  O        13.9862281189        8.5273533259       11.2548045470
  O        14.5830097501        7.9547123261        6.4005334571
  O        16.3190870181        8.4701517074       10.1866367293
  O        18.6982519884        9.1293043575        9.3654971989
  N        11.0365100629        5.4792844796        7.6301260154
  C         8.2714252753        9.5896714289       10.4111820867
  H        16.7426515088       10.4757881541        4.7225967047
  H        19.1071462222       10.6888298646        5.1171079379
  H         9.9528464364       10.8355726133        7.8228242734
  H        15.1251762521        7.6367717416        5.6135075915
  H        14.3575155558       10.9641691369        7.8607611718
  H        12.3087572200       10.9872514550        6.8702991061
  H        12.1046495022        9.2035304407        6.9659017753
  H        17.9134600422        8.7049910609        9.9984541974
  H        14.9869354918        8.3343904191       11.1708867325
  H         8.8306248122        8.6773312018       10.4575987822
  H         7.9631552937        9.9827533809       11.3768570484
  H         7.3663749394        9.6624128105        9.8379018625
  H         9.6615026904       12.6689200166        9.7182072878
  H         8.0629637827       12.0684993864        9.0278679550
  H         8.3669823182       12.2693259053       10.7825898645
  H        10.6309526252        4.6107094669        7.2523384038
  H        11.8274821544        5.7967401860        7.1287922855
  H        11.8591812147        9.1208994066       11.8972785931
  H        11.9550627817       11.2152185648        9.2614033610
  C        14.1914775289       10.0593344449        5.1731409236
  H        20.0729669390        9.9846484374        7.4684009416
  H         8.3732997310        6.5512781392        8.4744289914
  H        14.8289652897        9.8392417515        4.3766221046
  H        13.2988604358        9.6179023492        4.9069788893
  H        14.1035716745       11.1084186323        5.2937774524
  H        10.0921064600       10.4306772958       10.6472557877
      57
 i =     1195, time =      597.500, E =      -287.9410548556
  C        17.0745726527       10.0875284211        5.6673739681
  C        16.2447760780        9.6081371308        6.7043145863
  C        16.7374604741        9.3420461922        7.9975400123
  C        18.1227599020        9.4402301997        8.2146280048
  C        19.0018739014        9.8466791393        7.1630177648
  C        18.4841030309       10.2048067347        5.9327599690
  C        15.8164365937        9.0099264291        9.1021323750
  C        14.4395305776        9.2865239854        8.9664397404
  C        14.0008479861        9.9581578925        7.7448150883
  C        14.7607379377        9.4071223148        6.4718739806
  C        13.6088228580        9.0572363374       10.0500812279
  C        12.1619936869        9.2347057075        9.8972967030
  C        11.7104331242       10.2404065290        8.8579054029
  C        12.4821181388       10.0853444192        7.5334235898
  C        11.6773503684        7.7440888136        9.6192806345
  C        10.6865598359        7.6705144210        8.5803863479
  C         9.7965593824        8.6838383096        8.1476672141
  C        10.1501306472       10.1197436558        8.5660917968
  N         9.3157087353       10.6075158771        9.9163168934
  C         8.8050349422       11.9987746404        9.8308976269
  O        11.5145262487        9.6396677525       11.1239822290
  O        12.0377895104        6.8589270242       10.3928582533
  C        10.2212155357        6.3197928592        8.1997935142
  O         9.0171836255        5.8082180840        8.5273051305
  O         8.8436526805        8.4924756525        7.3636541168
  O        13.9845663256        8.5296916780       11.2563690228
  O        14.5825450362        7.9536803209        6.3990919982
  O        16.3208396218        8.4698581722       10.1853986573
  O        18.6956887608        9.1266544259        9.3636430771
  N        11.0394082502        5.4775473967        7.6353269748
  C         8.2717037732        9.5879606645       10.4147452179
  H        16.7326507256       10.4873972061        4.7333305876
  H        19.1154264553       10.6960715322        5.1168857808
  H         9.9634813481       10.8436698229        7.8173789797
  H        15.1221425903        7.6412985786        5.6143706507
  H        14.3600598551       10.9793467418        7.8604917520
  H        12.3068913642       10.9998828000        6.8729377651
  H        12.1248488318        9.2008216907        6.9737245834
  H        17.9200531140        8.7056184577        9.9875752834
  H        14.9744705045        8.3447652655       11.1688061538
  H         8.8358194896        8.6738487701       10.4601514507
  H         7.9736699848        9.9693184174       11.3798657335
  H         7.3546136035        9.6505277939        9.8438373586
  H         9.6540970461       12.6593173772        9.7333149171
  H         8.0637927441       12.0629018232        9.0222663599
  H         8.3668040094       12.2691116470       10.7785429330
  H        10.6153194808        4.6030993071        7.2567734428
  H        11.8472502014        5.8061691165        7.1332702018
  H        11.8639179286        9.1211842648       11.8997593511
  H        11.9622826651       11.2167233333        9.2661853998
  C        14.1907337696       10.0608537205        5.1701642319
  H        20.0709817187        9.9889515003        7.4764480258
  H         8.3725029370        6.5443470796        8.4524077997
  H        14.8251369875        9.8367257826        4.3872887623
  H        13.2987547453        9.6299336019        4.9095316272
  H        14.1016352378       11.1050560065        5.2887451345
  H        10.0963951848       10.4365335547       10.6485772428
      57
 i =     1196, time =      598.000, E =      -287.9407554392
  C        17.0764180042       10.0881612144        5.6671175465
  C        16.2415736705        9.6078959009        6.7045830964
  C        16.7337610199        9.3380635089        7.9951747089
  C        18.1218632164        9.4390697700        8.2141193045
  C        19.0018748128        9.8520197730        7.1582057997
  C        18.4865374903       10.2058468932        5.9317735663
  C        15.8141662139        9.0072539498        9.1023355366
  C        14.4415574538        9.2847293182        8.9655999815
  C        14.0037148270        9.9588055859        7.7476880677
  C        14.7600728314        9.4023156398        6.4711626776
  C        13.6059216244        9.0547737726       10.0522661454
  C        12.1615239324        9.2338750041        9.8969311633
  C        11.7068385865       10.2422890511        8.8612850298
  C        12.4823444850       10.0860061085        7.5338108192
  C        11.6785211272        7.7441287695        9.6210314037
  C        10.6847272618        7.6692112700        8.5823343384
  C         9.7950003087        8.6880821686        8.1475888276
  C        10.1566955348       10.1191845018        8.5666953781
  N         9.3142216070       10.6093742503        9.9160375829
  C         8.8027576385       12.0008990904        9.8278410509
  O        11.5170307924        9.6420568700       11.1212738227
  O        12.0428875865        6.8602901049       10.3891525709
  C        10.2232915574        6.3175689815        8.2021404568
  O         9.0131900017        5.8102728330        8.5198874957
  O         8.8447999397        8.4918872856        7.3622197806
  O        13.9828873195        8.5321644920       11.2577408872
  O        14.5820746993        7.9526395518        6.3974814022
  O        16.3224881982        8.4696426518       10.1840699002
  O        18.6929450915        9.1238257217        9.3620848953
  N        11.0422024421        5.4754960379        7.6403631167
  C         8.2721037440        9.5866212394       10.4182391199
  H        16.7215679376       10.4986264398        4.7432052132
  H        19.1221614184       10.7011498152        5.1196479545
  H         9.9720675110       10.8533999039        7.8095184734
  H        15.1175820714        7.6468814647        5.6177900704
  H        14.3633696564       10.9958057156        7.8595830253
  H        12.3050217452       11.0099657765        6.8773668121
  H        12.1451917377        9.1987984086        6.9820061657
  H        17.9292369841        8.7083445730        9.9737887109
  H        14.9626016675        8.3553621161       11.1662014082
  H         8.8400741374        8.6683717086       10.4629702685
  H         7.9846076448        9.9554825650       11.3848654997
  H         7.3427870770        9.6373364314        9.8478505105
  H         9.6474248598       12.6506376457        9.7470839373
  H         8.0652391221       12.0576773776        9.0168285861
  H         8.3653764249       12.2688273517       10.7757327096
  H        10.6007970193        4.5966703410        7.2625619001
  H        11.8687338347        5.8164062445        7.1381273089
  H        11.8683703858        9.1221808308       11.9003400087
  H        11.9690838441       11.2193139735        9.2713664513
  C        14.1903160962       10.0623046910        5.1677404106
  H        20.0666043309        9.9926589390        7.4830988673
  H         8.3715287083        6.5377574235        8.4307490489
  H        14.8253008619        9.8334802273        4.3933774983
  H        13.2921909148        9.6394702084        4.9112241693
  H        14.0993936168       11.1053104740        5.2836778167
  H        10.0991814604       10.4440425017       10.6484953454
      57
 i =     1197, time =      598.500, E =      -287.9410910702
  C        17.0784470140       10.0887098580        5.6672258478
  C        16.2384021742        9.6079191528        6.7045238034
  C        16.7300121326        9.3340959838        7.9929167937
  C        18.1211290294        9.4378949154        8.2133837307
  C        19.0019700362        9.8573642328        7.1536831567
  C        18.4889003956       10.2070662886        5.9305238792
  C        15.8124501697        9.0044179111        9.1026028573
  C        14.4434036821        9.2828081651        8.9651621012
  C        14.0064905551        9.9595981910        7.7502111525
  C        14.7593089901        9.3976227318        6.4704297155
  C        13.6033620115        9.0523394434       10.0544460185
  C        12.1608906871        9.2328615845        9.8966783059
  C        11.7032305985       10.2440898671        8.8645197882
  C        12.4825599912       10.0867951934        7.5340558957
  C        11.6795755377        7.7443602241        9.6228082217
  C        10.6826575073        7.6675926616        8.5842953998
  C         9.7936245367        8.6924432959        8.1474080213
  C        10.1633812299       10.1186775231        8.5676790134
  N         9.3129347908       10.6108916174        9.9157273480
  C         8.8004926414       12.0028336777        9.8248252958
  O        11.5195598387        9.6444215354       11.1188045748
  O        12.0478877660        6.8615484849       10.3854304891
  C        10.2252678107        6.3155798087        8.2045442367
  O         9.0093750203        5.8123039801        8.5124713269
  O         8.8458512821        8.4913216296        7.3608369684
  O        13.9811626309        8.5347380455       11.2589077571
  O        14.5815806330        7.9516187570        6.3957640364
  O        16.3239984627        8.4695094688       10.1826685745
  O        18.6901009333        9.1208719185        9.3608114256
  N        11.0449268240        5.4731586041        7.6450863079
  C         8.2726091397        9.5856134042       10.4215523490
  H        16.7096928507       10.5093246397        4.7519735573
  H        19.1271344672       10.7039537238        5.1253335460
  H         9.9786647122       10.8638345852        7.8001767789
  H        15.1119724838        7.6531179146        5.6231074770
  H        14.3671248905       11.0122040287        7.8579873221
  H        12.3032398343       11.0169739398        6.8835794964
  H        12.1649588760        9.1971335441        6.9902707550
  H        17.9403885352        8.7127864026        9.9578908527
  H        14.9524319269        8.3657648439       11.1632081208
  H         8.8431581970        8.6613931490       10.4659168429
  H         7.9956208182        9.9417272629       11.3921430905
  H         7.3317390705        9.6231367953        9.8503340827
  H         9.6423406848       12.6436741534        9.7590705888
  H         8.0672513715       12.0530433891        9.0115929705
  H         8.3625662073       12.2684673248       10.7742246447
  H        10.5882018561        4.5922063519        7.2697613168
  H        11.8899727567        5.8264545330        7.1441580842
  H        11.8723172325        9.1240805629       11.8987513086
  H        11.9752149677       11.2227007267        9.2767443698
  C        14.1901919867       10.0636527900        5.1659424187
  H        20.0600352774        9.9957738608        7.4881492789
  H         8.3699038520        6.5322296462        8.4096966567
  H        14.8297014003        9.8294201071        4.3943542615
  H        13.2794307577        9.6463807267        4.9120159225
  H        14.0969849847       11.1092975517        5.2787171164
  H        10.1002532299       10.4530217724       10.6469348258
      57
 i =     1198, time =      599.000, E =      -287.9417880924
  C        17.0806519304       10.0891844395        5.6676994460
  C        16.2352552821        9.6082019577        6.7041232675
  C        16.7262034626        9.3300962063        7.9907500140
  C        18.1205233241        9.4367050177        8.2123645684
  C        19.0021353836        9.8627435139        7.1494678635
  C        18.4911987192       10.2084895125        5.9289761980
  C        15.8112889422        9.0013785789        9.1029377086
  C        14.4450467007        9.2807422499        8.9651499685
  C        14.0092181466        9.9606252271        7.7524111479
  C        14.7584258585        9.3930278027        6.4696712556
  C        13.6011334451        9.0499244057       10.0566005158
  C        12.1600845815        9.2316638820        9.8965335908
  C        11.6996185680       10.2458345936        8.8676436906
  C        12.4827961927       10.0877689946        7.5342089075
  C        11.6805027084        7.7448060627        9.6245906829
  C        10.6803199203        7.6656599319        8.5863243738
  C         9.7924449348        8.6969253830        8.1471149472
  C        10.1702150179       10.1183049900        8.5689712343
  N         9.3118273910       10.6120859350        9.9153888471
  C         8.7981673457       12.0045518865        9.8218392039
  O        11.5221399569        9.6467832804       11.1165634768
  O        12.0528718770        6.8626988870       10.3816709054
  C        10.2271500779        6.3138275372        8.2070026876
  O         9.0057277666        5.8142949602        8.5049751756
  O         8.8468194314        8.4907829847        7.3594890056
  O        13.9793229999        8.5374448745       11.2598939312
  O        14.5810226462        7.9506243264        6.3939728782
  O        16.3253799855        8.4694570548       10.1811777393
  O        18.6871768286        9.1177791479        9.3597589133
  N        11.0476804813        5.4705207653        7.6495033670
  C         8.2732142275        9.5848617438       10.4246801903
  H        16.6970699860       10.5195831138        4.7597747792
  H        19.1304250991       10.7045954622        5.1338041406
  H         9.9835705886       10.8742521060        7.7901337109
  H        15.1058122781        7.6596745230        5.6295461355
  H        14.3711238607       11.0277196355        7.8556465906
  H        12.3015597614       11.0207941744        6.8915850952
  H        12.1839842920        9.1954189769        6.9982622344
  H        17.9529388766        8.7185063006        9.9405057341
  H        14.9446936502        8.3758681987       11.1598776792
  H         8.8449348166        8.6533057479       10.4689254590
  H         8.0066949914        9.9281001183       11.4019609333
  H         7.3219856484        9.6079012202        9.8517799217
  H         9.6393908583       12.6388790466        9.7692434601
  H         8.0697971423       12.0490697775        9.0064302149
  H         8.3582649026       12.2679909813       10.7738943902
  H        10.5778548785        4.5900831181        7.2784945841
  H        11.9098013337        5.8356768188        7.1521349932
  H        11.8757320248        9.1269904072       11.8949104676
  H        11.9805936776       11.2266182639        9.2822375311
  C        14.1902984001       10.0648914709        5.1647239929
  H        20.0515066214        9.9984151368        7.4916187603
  H         8.3672128945        6.5282167761        8.3889047780
  H        14.8381227655        9.8245219814        4.3903685513
  H        13.2612191832        9.6510872687        4.9120697820
  H        14.0945114058       11.1168180650        5.2738264387
  H        10.0995489672       10.4634782765       10.6438973793
      57
 i =     1199, time =      599.500, E =      -287.9422235278
  C        17.0829803643       10.0895909108        5.6685212487
  C        16.2321869780        9.6087350838        6.7033780920
  C        16.7223994475        9.3260949432        7.9886976257
  C        18.1200249366        9.4355217411        8.2110247170
  C        19.0023311133        9.8680845193        7.1456534895
  C        18.4933852561       10.2101057114        5.9271408402
  C        15.8107040201        8.9981547719        9.1033363170
  C        14.4464363438        9.2785538074        8.9655845203
  C        14.0118847037        9.9619457650        7.7542706560
  C        14.7574197301        9.3886045952        6.4688973483
  C        13.5992672930        9.0475657834       10.0586708950
  C        12.1591104352        9.2303027361        9.8964960850
  C        11.6960832675       10.2475168234        8.8706313416
  C        12.4830792033       10.0889532502        7.5343219113
  C        11.6812726412        7.7454803585        9.6263259446
  C        10.6777269957        7.6634506453        8.5884355267
  C         9.7914971639        8.7014455183        8.1467054623
  C        10.1770913142       10.1181530547        8.5704798265
  N         9.3108956082       10.6129511687        9.9150246080
  C         8.7957692100       12.0060090014        9.8189365482
  O        11.5247428123        9.6491239975       11.1145729992
  O        12.0578304666        6.8637152228       10.3779226975
  C        10.2289092884        6.3123449899        8.2094670148
  O         9.0022964632        5.8162004733        8.4974632925
  O         8.8476979099        8.4902869999        7.3581865602
  O        13.9773451456        8.5402646021       11.2607031585
  O        14.5803636828        7.9496861217        6.3921860024
  O        16.3266154211        8.4694845740       10.1796106630
  O        18.6842674896        9.1146038489        9.3588713230
  N        11.0504950714        5.4676282979        7.6535568561
  C         8.2739025615        9.5843103693       10.4275750957
  H        16.6840349239       10.5292351613        4.7666980158
  H        19.1321605105       10.7032562986        5.1446171619
  H         9.9869693102       10.8837638808        7.7803299241
  H        15.0998273077        7.6660354935        5.6360476567
  H        14.3751322618       11.0413560861        7.8525621984
  H        12.3000010492       11.0213724173        6.9011449155
  H        12.2017600062        9.1932937220        7.0055924688
  H        17.9658221269        8.7248064830        9.9228140917
  H        14.9401202313        8.3854151282       11.1563157828
  H         8.8452301415        8.6446641589       10.4718726071
  H         8.0176499887        9.9148404471       11.4142052707
  H         7.3141841571        9.5919211094        9.8526123058
  H         9.6389706971       12.6366352319        9.7774120536
  H         8.0727793975       12.0458968267        9.0012910910
  H         8.3525044545       12.2673438635       10.7745215525
  H        10.5701716227        4.5904904445        7.2886301021
  H        11.9269585251        5.8433700225        7.1624960107
  H        11.8785970645        9.1308530726       11.8889728272
  H        11.9850241630       11.2307092984        9.2876515162
  C        14.1905635456       10.0659844021        5.1640182946
  H        20.0415504086       10.0006635752        7.4935024444
  H         8.3632395711        6.5260953479        8.3684346809
  H        14.8497711967        9.8190027807        4.3821039154
  H        13.2391197219        9.6541143465        4.9116516676
  H        14.0921424517       11.1272500556        5.2690279117
  H        10.0970928671       10.4752119874       10.6395181251
      57
 i =     1200, time =      600.000, E =      -287.9408014867
  C        17.0853967044       10.0899449304        5.6696671117
  C        16.2292202564        9.6095092746        6.7022884638
  C        16.7186298353        9.3220867316        7.9867586252
  C        18.1196073681        9.4343543858        8.2093239786
  C        19.0025067663        9.8733649618        7.1422814903
  C        18.4954259186       10.2119059364        5.9250341330
  C        15.8106952695        8.9947404785        9.1037949286
  C        14.4475461454        9.2762481149        8.9664768306
  C        14.0144999577        9.9636114390        7.7557960176
  C        14.7562805377        9.3843826876        6.4681098749
  C        13.5977680744        9.0452768114       10.0606229045
  C        12.1579668000        9.2287898159        9.8965625416
  C        11.6926720720       10.2491469053        8.8734885215
  C        12.4834348496       10.0903626295        7.5344516632
  C        11.6818656491        7.7463968988        9.6279812340
  C        10.6748714868        7.6609878838        8.5906591929
  C         9.7908023444        8.7059621084        8.1461747710
  C        10.1839668400       10.1182925728        8.5721303122
  N         9.3101182055       10.6134963693        9.9146274354
  C         8.7932853708       12.0071980017        9.8161478035
  O        11.5273585655        9.6514537593       11.1128215456
  O        12.0628032118        6.8645836706       10.3741974107
  C        10.2305382456        6.3111405926        8.2119114945
  O         8.9990775407        5.8180071204        8.4899319027
  O         8.8484900311        8.4898446436        7.3569283121
  O        13.9752073210        8.5431988144       11.2613488584
  O        14.5795591048        7.9488257129        6.3904697662
  O        16.3277028466        8.4695888395       10.1779703359
  O        18.6814593467        9.1113863964        9.3580669921
  N        11.0534120267        5.4645147830        7.6572557351
  C         8.2746640276        9.5839009921       10.4302420654
  H        16.6708519869       10.5381673633        4.7729906031
  H        19.1326376131       10.7002383713        5.1572313998
  H         9.9890825940       10.8916841199        7.7715191222
  H        15.0947331985        7.6717301993        5.6415417792
  H        14.3790026749       11.0524385083        7.8487389516
  H        12.2985375781       11.0188763972        6.9119777971
  H        12.2180124330        9.1904461975        7.0120061941
  H        17.9777967355        8.7308779603        9.9060570504
  H        14.9390780368        8.3943076552       11.1525996456
  H         8.8439265146        8.6359300246       10.4746665364
  H         8.0284573716        9.9019873931       11.4286199726
  H         7.3087948638        9.5753787258        9.8532196525
  H         9.6411426338       12.6370408848        9.7835429725
  H         8.0761067203       12.0436085253        8.9960627749
  H         8.3453498938       12.2664536193       10.7757848673
  H        10.5653307192        4.5933498582        7.3000186681
  H        11.9406900001        5.8490517340        7.1755481405
  H        11.8810092965        9.1355172955       11.8812519921
  H        11.9883726528       11.2346589796        9.2928481225
  C        14.1909180563       10.0669100891        5.1637119026
  H        20.0307647604       10.0026411973        7.4938952255
  H         8.3579498249        6.5259822619        8.3481774652
  H        14.8635915226        9.8131538062        4.3705883261
  H        13.2148124101        9.6561307887        4.9110764751
  H        14.0900366294       11.1397894143        5.2642732564
  H        10.0930059000       10.4880969003       10.6340016392
      57
 i =     1201, time =      600.500, E =      -287.9393002430
  C        17.0878685666       10.0902665536        5.6711091700
  C        16.2263701428        9.6105158847        6.7008570466
  C        16.7149161998        9.3180582942        7.9849244884
  C        18.1192449173        9.4332078823        8.2072246357
  C        19.0026020470        9.8785753304        7.1393747134
  C        18.4972823717       10.2138749731        5.9226866096
  C        15.8112548110        8.9911253159        9.1043065762
  C        14.4483593690        9.2738266195        8.9678331052
  C        14.0170761311        9.9656616540        7.7569979341
  C        14.7549969913        9.3803819223        6.4673073329
  C        13.5966333778        9.0430645808       10.0624304897
  C        12.1566499172        9.2271344003        9.8967295257
  C        11.6894247783       10.2507371836        8.8762278157
  C        12.4838869398       10.0919919781        7.5346559821
  C        11.6822644013        7.7475680653        9.6295307045
  C        10.6717397782        7.6582902491        8.5930289065
  C         9.7903782682        8.7104434093        8.1455176808
  C        10.1908128704       10.1187809592        8.5738614807
  N         9.3094661464       10.6137335333        9.9141824152
  C         8.7907197054       12.0081344655        9.8134998448
  O        11.5299781250        9.6537934986       11.1112830814
  O        12.0678334888        6.8652932422       10.3704965145
  C        10.2320349342        6.3102149721        8.2143160356
  O         8.9960468900        5.8197199905        8.4823599001
  O         8.8492012467        8.4894665986        7.3557112284
  O        13.9729043354        8.5462527629       11.2618448120
  O        14.5785655973        7.9480604201        6.3888825135
  O        16.3286450398        8.4697651959       10.1762602806
  O        18.6788472424        9.1081698424        9.3572518201
  N        11.0564648415        5.4612176314        7.6606387348
  C         8.2754925845        9.5835817366       10.4327133988
  H        16.6577867874       10.5462544384        4.7789571373
  H        19.1322842442       10.6959380061        5.1709762448
  H         9.9901122665       10.8974782436        7.7643099985
  H        15.0911856103        7.6763402823        5.6450423289
  H        14.3826463679       11.0604894957        7.8441924938
  H        12.2971089016       11.0136390144        6.9237208465
  H        12.2325609310        9.1866661689        7.0173417866
  H        17.9874153291        8.7358104987        9.8915850814
  H        14.9416003528        8.4025331516       11.1488048761
  H         8.8409489513        8.6274988524       10.4772277701
  H         8.0391512310        9.8894942492       11.4447816035
  H         7.3061499854        9.5584409280        9.8539248350
  H         9.6456713270       12.6399646056        9.7876575353
  H         8.0796860986       12.0422680803        8.9906124832
  H         8.3369031058       12.2652407683       10.7773045488
  H        10.5633672642        4.5983552146        7.3124470604
  H        11.9505722085        5.8523792688        7.1914468606
  H        11.8831460744        9.1407346943       11.8722119202
  H        11.9905271187       11.2381910381        9.2977153517
  C        14.1913024123       10.0676570002        5.1636782342
  H        20.0198348205       10.0044840525        7.4929467556
  H         8.3515152605        6.5277690359        8.3280269595
  H        14.8784096038        9.8073136209        4.3569940578
  H        13.1899571799        9.6577949642        4.9106482886
  H        14.0883512197       11.1535225881        5.2594937718
  H        10.0874967072       10.5020221353       10.6276306037
      57
 i =     1202, time =      601.000, E =      -287.9370276374
  C        17.0903514303       10.0905765213        5.6728100824
  C        16.2236627735        9.6117409430        6.6990972866
  C        16.7112962686        9.3140153174        7.9831917043
  C        18.1189157615        9.4320898007        8.2047061444
  C        19.0025489018        9.8836846368        7.1369582741
  C        18.4988998080       10.2159792895        5.9201571238
  C        15.8123644791        8.9873187341        9.1048562538
  C        14.4488631105        9.2713025141        8.9696473141
  C        14.0196106175        9.9681109977        7.7578823948
  C        14.7535649413        9.3766395627        6.4664897293
  C        13.5958628056        9.0409449706       10.0640635670
  C        12.1551621594        9.2253540187        9.8969924535
  C        11.6863953524       10.2522899061        8.8788494174
  C        12.4844545893       10.0938030097        7.5349913666
  C        11.6824513639        7.7489967584        9.6309459062
  C        10.6683326989        7.6553899734        8.5955648402
  C         9.7902424124        8.7148379577        8.1447334598
  C        10.1975694419       10.1196588685        8.5756153695
  N         9.3089073649       10.6136749486        9.9136698149
  C         8.7881069624       12.0088464341        9.8110312247
  O        11.5325763148        9.6561587988       11.1099296986
  O        12.0729316226        6.8658311775       10.3668358518
  C        10.2333926258        6.3095667848        8.2166509022
  O         8.9931837390        5.8213501220        8.4747582233
  O         8.8498341298        8.4891659833        7.3545385708
  O        13.9704627750        8.5494156582       11.2622009359
  O        14.5773545505        7.9474046405        6.3874746127
  O        16.3294433281        8.4700062445       10.1744965482
  O        18.6765397990        9.1050144525        9.3563349243
  N        11.0596604977        5.4577992746        7.6637483462
  C         8.2763825055        9.5833100222       10.4350285011
  H        16.6451785256       10.5533201526        4.7848823445
  H        19.1316529639       10.6908628463        5.1849765436
  H         9.9902265599       10.9007313538        7.7592046977
  H        15.0896912596        7.6795299446        5.6457900061
  H        14.3860073581       11.0651659576        7.8389752711
  H        12.2956273032       11.0061901753        6.9358549563
  H        12.2452174260        9.1818986697        7.0215073199
  H        17.9931451639        8.7386726111        9.8807921322
  H        14.9473736366        8.4101021782       11.1450352919
  H         8.8362904130        8.6197378864       10.4794733642
  H         8.0497421587        9.8773327160       11.4620397320
  H         7.3064662087        9.5413650429        9.8549720667
  H         9.6520347470       12.6450613436        9.7897877972
  H         8.0834099069       12.0419296527        8.9848344768
  H         8.3273416047       12.2636332891       10.7786628342
  H        10.5641957730        4.6049563647        7.3255684830
  H        11.9564175044        5.8531127288        7.2101206046
  H        11.8852416505        9.1461405162       11.8625006564
  H        11.9913859195       11.2410604990        9.3021416539
  C        14.1916665929       10.0682202339        5.1637942447
  H        20.0095687532       10.0063238728        7.4908539480
  H         8.3443263981        6.5311470610        8.3080193924
  H        14.8929863706        9.8018533435        4.3425622904
  H        13.1661946464        9.6596771193        4.9106304733
  H        14.0872465249       11.1674325648        5.2546450568
  H        10.0808957940       10.5168038628       10.6208042402
      57
 i =     1203, time =      601.500, E =      -287.9345885960
  C        17.0928230038       10.0908991240        5.6747468959
  C        16.2210977891        9.6131802822        6.6970115711
  C        16.7077740806        9.3099279713        7.9815377947
  C        18.1185974404        9.4309945697        8.2017352871
  C        19.0022762546        9.8887107396        7.1350249119
  C        18.5002323168       10.2181963453        5.9174970280
  C        15.8140071087        8.9833003570        9.1054269602
  C        14.4490571333        9.2686672255        8.9719229256
  C        14.0221203523        9.9709798525        7.7584645338
  C        14.7519691901        9.3731579812        6.4656475051
  C        13.5954452308        9.0389135077       10.0655109181
  C        12.1534931891        9.2234511390        9.8973484540
  C        11.6836092136       10.2538175006        8.8813767371
  C        12.4851596669       10.0957468130        7.5355160291
  C        11.6824128806        7.7506934602        9.6322159034
  C        10.6646214801        7.6522949796        8.5983067839
  C         9.7904082971        8.7191345525        8.1438161886
  C        10.2042371144       10.1209593450        8.5773607110
  N         9.3083991918       10.6133339654        9.9130592336
  C         8.7854717804       12.0093803147        9.8087545828
  O        11.5351483485        9.6585902928       11.1087151467
  O        12.0781481154        6.8661919967       10.3631956985
  C        10.2346187789        6.3091821586        8.2189097725
  O         8.9904371085        5.8229346200        8.4670663203
  O         8.8503974678        8.4889538562        7.3534037460
  O        13.9679053591        8.5527033997       11.2624292786
  O        14.5759036798        7.9468568684        6.3862585596
  O        16.3301096602        8.4703044416       10.1726849132
  O        18.6746058573        9.1019433993        9.3552330075
  N        11.0630219269        5.4543013340        7.6666727355
  C         8.2773415192        9.5830482069       10.4372615667
  H        16.6332509454       10.5592559102        4.7910792056
  H        19.1313915252       10.6855470309        5.1983738072
  H         9.9895666485       10.9012091744        7.7565151164
  H        15.0904695297        7.6811521199        5.6434335246
  H        14.3891081448       11.0663413125        7.8331089001
  H        12.2939565068       10.9971661250        6.9478725995
  H        12.2559677887        9.1761995195        7.0245484076
  H        17.9937857712        8.7387444320        9.8746859323
  H        14.9558544789        8.4171393908       11.1413692614
  H         8.8299661189        8.6128658807       10.4813506859
  H         8.0603449530        9.8653481866       11.4797968699
  H         7.3098221043        9.5242654954        9.8565342694
  H         9.6595716188       12.6518816552        9.7900104586
  H         8.0872147161       12.0426275432        8.9785854085
  H         8.3167810827       12.2615546491       10.7794541584
  H        10.5676011663        4.6124440895        7.3390825602
  H        11.9583814991        5.8511432535        7.2315173581
  H        11.8875983612        9.1513520918       11.8527799804
  H        11.9908833303       11.2431088328        9.3060839874
  C        14.1919744760       10.0686095712        5.1639508620
  H        20.0007027093       10.0083054202        7.4878230612
  H         8.3368446519        6.5357015539        8.2880521799
  H        14.9063180697        9.7970617262        4.3283048815
  H        13.1447200591        9.6622541136        4.9112284873
  H        14.0868604359       11.1806623314        5.2496513220
  H        10.0735688357       10.5323808597       10.6139413203
      57
 i =     1204, time =      602.000, E =      -287.9326523486
  C        17.0951943907       10.0912491453        5.6768450506
  C        16.2187424489        9.6147891136        6.6946638728
  C        16.7044483080        9.3058791784        7.9799823428
  C        18.1182786949        9.4299430515        8.1983714130
  C        19.0017247463        9.8935377342        7.1336115900
  C        18.5011965630       10.2204388889        5.9148394321
  C        15.8161117812        8.9791644710        9.1059784684
  C        14.4489441322        9.2659851534        8.9745944781
  C        14.0245501051        9.9741936193        7.7587445321
  C        14.7502403668        9.3700334345        6.4647921248
  C        13.5953771327        9.0370201243       10.0667258701
  C        12.1516792677        9.2214812514        9.8977842076
  C        11.6811659252       10.2552862351        8.8837631176
  C        12.4860029061       10.0976975325        7.5362715287
  C        11.6821388687        7.7526162250        9.6333002113
  C        10.6606798316        7.6490994423        8.6012175849
  C         9.7908822427        8.7232056093        8.1427861620
  C        10.2106344595       10.1226641477        8.5790296242
  N         9.3079091859       10.6127342922        9.9123327328
  C         8.7829164825       12.0097736202        9.8067377370
  O        11.5376182363        9.6610632739       11.1076248919
  O        12.0833864126        6.8663635829       10.3596525506
  C        10.2356877630        6.3090518751        8.2210256952
  O         8.9878321225        5.8244746856        8.4594301538
  O         8.8508853358        8.4888477251        7.3523318947
  O        13.9653368635        8.5560409997       11.2625349912
  O        14.5742510696        7.9464190457        6.3852499297
  O        16.3306413153        8.4706417108       10.1708865180
  O        18.6731250709        9.0990425853        9.3539262265
  N        11.0664661914        5.4508681719        7.6694356283
  C         8.2783579137        9.5827730226       10.4394340275
  H        16.6225331705       10.5638107093        4.7976376148
  H        19.1322005685       10.6806960000        5.2099079858
  H         9.9882619420       10.8988147506        7.7564819386
  H        15.0933891494        7.6812005973        5.6381661858
  H        14.3919345690       11.0640331933        7.8267899616
  H        12.2919733559       10.9875948795        6.9588618882
  H        12.2645586418        9.1699247405        7.0265187680
  H        17.9887572440        8.7356867825        9.8738698898
  H        14.9660863252        8.4236028472       11.1379871507
  H         8.8222314285        8.6072011294       10.4827674763
  H         8.0707789130        9.8537172125       11.4969334189
  H         7.3160586984        9.5077287480        9.8586569682
  H         9.6673136713       12.6597079259        9.7884169002
  H         8.0909542743       12.0443601492        8.9719208296
  H         8.3056343409       12.2590009792       10.7792816941
  H        10.5731461698        4.6197113648        7.3522642695
  H        11.9568750781        5.8465507633        7.2548640751
  H        11.8904721974        9.1558236655       11.8440056725
  H        11.9890007954       11.2441917987        9.3094244084
  C        14.1921908399       10.0688310988        5.1640531238
  H        19.9941591214       10.0105054228        7.4841450483
  H         8.3298022214        6.5408272763        8.2686002055
  H        14.9172048849        9.7933007396        4.3154555684
  H        13.1270446695        9.6658135865        4.9125702709
  H        14.0873227640       11.1920922532        5.2445916219
  H        10.0661546138       10.5482596283       10.6077052925
      57
 i =     1205, time =      602.500, E =      -287.9314727015
  C        17.0974401699       10.0916470685        5.6790803165
  C        16.2165972647        9.6165563123        6.6920719667
  C        16.7013281021        9.3018523887        7.9785011891
  C        18.1179432713        9.4289254016        8.1946143961
  C        19.0008421296        9.8981785061        7.1327000172
  C        18.5017502640       10.2226761947        5.9122509845
  C        15.8186385016        8.9749116291        9.1064775754
  C        14.4485405284        9.2632569598        8.9776445820
  C        14.0269026560        9.9777300887        7.7587386261
  C        14.7483727692        9.3672731798        6.4639127413
  C        13.5956394845        9.0352631451       10.0677023478
  C        12.1497174251        9.2194539506        9.8982942211
  C        11.6790920487       10.2566954636        8.8860229687
  C        12.4869999937       10.0995617483        7.5373068940
  C        11.6816220932        7.7547577457        9.6341956998
  C        10.6564930775        7.6458233862        8.6043226681
  C         9.7916698807        8.7270317125        8.1416435058
  C        10.2167470034       10.1247700343        8.5806093241
  N         9.3073924144       10.6118924439        9.9114569903
  C         8.7804761626       12.0100770133        9.8049813588
  O        11.5399758740        9.6636098734       11.1066191743
  O        12.0886743738        6.8663472476       10.3561889716
  C        10.2366050722        6.3091503340        8.2229910715
  O         8.9853296356        5.8260132453        8.4517998618
  O         8.8513066794        8.4888599423        7.3513207194
  O        13.9628044224        8.5594340290       11.2625290862
  O        14.5724191692        7.9460690070        6.3844056951
  O        16.3310558325        8.4710050318       10.1691232533
  O        18.6720725800        9.0962935304        9.3524112608
  N        11.0699756168        5.4475588325        7.6721446627
  C         8.2794508813        9.5824622757       10.4416246144
  H        16.6132159302       10.5669187180        4.8047212602
  H        19.1347211565       10.6768341645        5.2187388405
  H         9.9863948683       10.8936229066        7.7591228511
  H        15.0980221729        7.6798848696        5.6305803033
  H        14.3945986697       11.0584821858        7.8200849877
  H        12.2894932797       10.9783602059        6.9681811304
  H        12.2710545117        9.1634041013        7.0276217268
  H        17.9783579757        8.7296628577        9.8780550113
  H        14.9772487144        8.4296318236       11.1349714540
  H         8.8132574966        8.6027924527       10.4836926199
  H         8.0811085256        9.8423401501       11.5128049984
  H         7.3249431663        9.4919122345        9.8613347710
  H         9.6744760512       12.6679749356        9.7851284332
  H         8.0946064691       12.0471222901        8.9647846895
  H         8.2940488995       12.2559395384       10.7778312178
  H        10.5803726586        4.6257120852        7.3646994443
  H        11.9526973940        5.8395246405        7.2797820102
  H        11.8941467066        9.1591870463       11.8368144348
  H        11.9857500225       11.2442960161        9.3121796942
  C        14.1922967060       10.0689047361        5.1640309245
  H        19.9904817339       10.0130224166        7.4800069551
  H         8.3237348827        6.5460377665        8.2496676047
  H        14.9249875066        9.7907403003        4.3046873373
  H        13.1138592947        9.6705867634        4.9147368077
  H        14.0887270741       11.2010858098        5.2394434704
  H        10.0591386593       10.5643296845       10.6025991815
      57
 i =     1206, time =      603.000, E =      -287.9310086794
  C        17.0995007582       10.0921035916        5.6813959070
  C        16.2146953476        9.6184403358        6.6893002955
  C        16.6984720696        9.2978993985        7.9770927362
  C        18.1175835614        9.4279452515        8.1905385999
  C        18.9996111873        9.9025735427        7.1322844718
  C        18.5018579390       10.2248494790        5.9098290338
  C        15.8214989789        8.9706173937        9.1068765917
  C        14.4478765863        9.2605296003        8.9809992329
  C        14.0291372015        9.9814912442        7.7584633465
  C        14.7463942862        9.3649284062        6.4630120535
  C        13.5962051452        9.0336692842       10.0684217933
  C        12.1476388637        9.2174130411        9.8988640522
  C        11.6774446414       10.2580164658        8.8881308409
  C        12.4881476150       10.1012121185        7.5386461842
  C        11.6808668454        7.7570687761        9.6348896023
  C        10.6521185996        7.6425426238        8.6075913611
  C         9.7927599499        8.7305317661        8.1404092803
  C        10.2224612126       10.1272239066        8.5820731934
  N         9.3068174911       10.6108383790        9.9104169386
  C         8.7782187602       12.0103308384        9.8035031933
  O        11.5421773865        9.6662128554       11.1056868383
  O        12.0939486174        6.8661487044       10.3528405542
  C        10.2373609514        6.3094450465        8.2247690456
  O         8.9829377740        5.8275651219        8.4442457146
  O         8.8516641345        8.4890029950        7.3503853871
  O        13.9603966807        8.5628321804       11.2624229131
  O        14.5704741227        7.9457837613        6.3836779575
  O        16.3313669164        8.4713736068       10.1674507913
  O        18.6713916158        9.0936987532        9.3507476262
  N        11.0734526826        5.4444796430        7.6748682788
  C         8.2806291156        9.5821066973       10.4438726936
  H        16.6055907530       10.5685051031        4.8122848465
  H        19.1393910633       10.6744186923        5.2240898298
  H         9.9840420720       10.8859403383        7.7642639591
  H        15.1036510041        7.6775528782        5.6216992314
  H        14.3972177755       11.0502025530        7.8131823480
  H        12.2863708557       10.9704734960        6.9750692399
  H        12.2754444035        9.1571403913        7.0280856592
  H        17.9638056029        8.7213648159        9.8862472609
  H        14.9883619445        8.4352561436       11.1324437449
  H         8.8034252604        8.5996644592       10.4840931558
  H         8.0912041323        9.8313366369       11.5265970816
  H         7.3359571150        9.4772196162        9.8644325805
  H         9.6802307850       12.6760224578        9.7803361897
  H         8.0981234346       12.0508467039        8.9572881650
  H         8.2823447693       12.2524110891       10.7748920043
  H        10.5886650821        4.6292844232        7.3757891292
  H        11.9470520191        5.8305262731        7.3053628534
  H        11.8987662286        9.1611347160       11.8317816016
  H        11.9812354149       11.2434839143        9.3143562767
  C        14.1922789514       10.0688496712        5.1638349461
  H        19.9900392269       10.0158772916        7.4756025904
  H         8.3192071220        6.5508264328        8.2315833515
  H        14.9290831683        9.7895216665        4.2966460643
  H        13.1058076133        9.6766203771        4.9177203628
  H        14.0911184286       11.2070353666        5.2342910750
  H        10.0530857006       10.5802218567       10.5991609611
      57
 i =     1207, time =      603.500, E =      -287.9312232803
  C        17.1013512662       10.0926305115        5.6837694491
  C        16.2130369574        9.6204214921        6.6863830191
  C        16.6958937507        9.2940197894        7.9757339440
  C        18.1171908334        9.4269896767        8.1861812495
  C        18.9980302324        9.9067308507        7.1323442981
  C        18.5015181996       10.2269450555        5.9076137172
  C        15.8246322796        8.9663046242        9.1071308166
  C        14.4469847329        9.2578149288        8.9846176677
  C        14.0312399110        9.9854080428        7.7579365526
  C        14.7443111529        9.3630091121        6.4620807629
  C        13.5970450332        9.0322404151       10.0688834699
  C        12.1454512130        9.2153757908        9.8994853615
  C        11.6762462156       10.2592353900        8.8900892941
  C        12.4894509739       10.1025589823        7.5403134142
  C        11.6798747869        7.7595214739        9.6353870554
  C        10.6475616793        7.6392905195        8.6110302720
  C         9.7941466581        8.7336795874        8.1390910183
  C        10.2277500898       10.1299841584        8.5834287430
  N         9.3061566625       10.6095911855        9.9091953236
  C         8.7761679297       12.0105716259        9.8022833092
  O        11.5442189693        9.6688779737       11.1048200612
  O        12.0992128882        6.8657786425       10.3495915820
  C        10.2379581415        6.3098996152        8.2263520057
  O         8.9806363564        5.8291585863        8.4367322426
  O         8.8519668647        8.4892889553        7.3495278268
  O        13.9581639947        8.5662307115       11.2622287538
  O        14.5684637391        7.9455331844        6.3829996706
  O        16.3315968460        8.4717303086       10.1659040207
  O        18.6709806739        9.0912102189        9.3489969969
  N        11.0768214974        5.4416740269        7.6777092009
  C         8.2819220875        9.5817008007       10.4462394979
  H        16.5997535804       10.5685925361        4.8202766528
  H        19.1464055749       10.6736461037        5.2256363752
  H         9.9812174843       10.8761593714        7.7716046799
  H        15.1095263106        7.6745910045        5.6125763344
  H        14.3999943069       11.0398276448        7.8061906366
  H        12.2824568395       10.9646661386        6.9790170352
  H        12.2778355765        9.1515621786        7.0281725943
  H        17.9466211561        8.7116608304        9.8971179197
  H        14.9986814485        8.4405699212       11.1304705553
  H         8.7930533263        8.5976829632       10.4839640358
  H         8.1010494020        9.8207085586       11.5378462846
  H         7.3485665108        9.4638148863        9.8677701659
  H         9.6839796367       12.6833792429        9.7742091628
  H         8.1015403441       12.0554815516        8.9495000204
  H         8.2706602751       12.2484415543       10.7703344057
  H        10.5975423458        4.6294871838        7.3851831491
  H        11.9414032322        5.8200803133        7.3309415345
  H        11.9043995432        9.1615842334       11.8291136755
  H        11.9755631804       11.2418979681        9.3160336779
  C        14.1921339628       10.0686850233        5.1634356811
  H        19.9928432027       10.0190811758        7.4709920618
  H         8.3165806531        6.5548618404        8.2144145419
  H        14.9292276932        9.7896770211        4.2916251728
  H        13.1030756514        9.6839232992        4.9214904272
  H        14.0945299297       11.2096607839        5.2291701485
  H        10.0483564168       10.5957920196       10.5977375628
      57
 i =     1208, time =      604.000, E =      -287.9320954811
  C        17.1029892326       10.0932414946        5.6862090717
  C        16.2116033409        9.6225003965        6.6833256267
  C        16.6935793085        9.2901745567        7.9743867604
  C        18.1167551959        9.4260335748        8.1815418492
  C        18.9961054823        9.9107048966        7.1328628798
  C        18.5007523498       10.2289887132        5.9055964064
  C        15.8280092513        8.9619533212        9.1071953042
  C        14.4458919233        9.2550976650        8.9884932195
  C        14.0332132177        9.9894373841        7.7571689982
  C        14.7421095587        9.3615056168        6.4610996556
  C        13.5981366365        9.0309640195       10.0690929705
  C        12.1431405305        9.2133384473        9.9001565555
  C        11.6755043680       10.2603469029        8.8919174860
  C        12.4909241570       10.1035501426        7.5423355465
  C        11.6786384270        7.7621088633        9.6357015926
  C        10.6427819649        7.6360676945        8.6146785010
  C         9.7958365385        8.7364821695        8.1376838230
  C        10.2326433068       10.1330258483        8.5847101110
  N         9.3053892647       10.6081551469        9.9077737779
  C         8.7743152908       12.0108288098        9.8012778211
  O        11.5461264048        9.6716272660       11.1040214678
  O        12.1045232994        6.8652468814       10.3463884086
  C        10.2384050827        6.3104790365        8.2277510714
  O         8.9783870054        5.8308293924        8.4291450319
  O         8.8522274605        8.4897338070        7.3487419020
  O        13.9561289630        8.5696613359       11.2619569532
  O        14.5664127810        7.9452862516        6.3822996058
  O        16.3317718441        8.4720611527       10.1645040203
  O        18.6707290017        9.0887532262        9.3472062150
  N        11.0800155690        5.4391316243        7.6807907985
  C         8.2833790692        9.5812419568       10.4488022562
  H        16.5956836745       10.5672452754        4.8286333654
  H        19.1557249083       10.6744800451        5.2234131965
  H         9.9778582262       10.8646955122        7.7807840772
  H        15.1149830507        7.6713440680        5.6041350643
  H        14.4032090918       11.0280386994        7.7991505833
  H        12.2776116244       10.9613552751        6.9797293988
  H        12.2783603804        9.1470149217        7.0281367326
  H        17.9281936569        8.7013565060        9.9093844315
  H        15.0076769620        8.4457002241       11.1290915612
  H         8.7823909951        8.5966139871       10.4833069811
  H         8.1107047525        9.8103842377       11.5463377680
  H         7.3622765489        9.4517027673        9.8711365990
  H         9.6853016834       12.6897419224        9.7668564306
  H         8.1049562360       12.0610131347        8.9414522928
  H         8.2589778712       12.2440352853       10.7640680829
  H        10.6067510893        4.6256400937        7.3927501138
  H        11.9373787722        5.8087000741        7.3561061599
  H        11.9110421301        9.1606460728       11.8287099996
  H        11.9688091721       11.2397259195        9.3173362461
  C        14.1918635670       10.0684245697        5.1628159940
  H        19.9986531836       10.0226398416        7.4661048339
  H         8.3160644078        6.5579735837        8.1980312758
  H        14.9253151048        9.7911847528        4.2897033087
  H        13.1056065360        9.6925022401        4.9260175571
  H        14.0990129555       11.2088823861        5.2240811777
  H        10.0451038276       10.6110639888       10.5985019272
      57
 i =     1209, time =      604.500, E =      -287.9335588085
  C        17.1043837111       10.0939358057        5.6886830163
  C        16.2104021232        9.6246387879        6.6801917867
  C        16.6915596467        9.2863985609        7.9730375202
  C        18.1162772599        9.4250679768        8.1767113493
  C        18.9938991678        9.9144774731        7.1338189335
  C        18.4996194792       10.2309844348        5.9037829354
  C        15.8315390663        8.9576258025        9.1070217623
  C        14.4446478359        9.2524147332        8.9925441763
  C        14.0350163954        9.9934478208        7.7561830701
  C        14.7398177297        9.3604390493        6.4600676905
  C        13.5994358689        9.0298528850       10.0690519035
  C        12.1407367463        9.2113356885        9.9008641251
  C        11.6752407144       10.2613208480        8.8935958366
  C        12.4925482452       10.1041452148        7.5446862648
  C        11.6771728178        7.7647719973        9.6358424186
  C        10.6378290800        7.6329365060        8.6185050596
  C         9.7978041829        8.7388921702        8.1362098700
  C        10.2370788842       10.1362567012        8.5859394322
  N         9.3045246005       10.6065593726        9.9061733623
  C         8.7726780535       12.0111174793        9.8004523070
  O        11.5478968714        9.6744210500       11.1033270087
  O        12.1098345805        6.8645749790       10.3432338531
  C        10.2386998963        6.3111353026        8.2289522887
  O         8.9761992309        5.8325720055        8.4215081395
  O         8.8524538532        8.4903471890        7.3480374515
  O        13.9543484812        8.5730929915       11.2616228101
  O        14.5643775931        7.9450206063        6.3815285150
  O        16.3319156779        8.4723456595       10.1633000500
  O        18.6705411057        9.0863061487        9.3454471632
  N        11.0828889323        5.4368633915        7.6841640180
  C         8.2850275990        9.5807417644       10.4515811258
  H        16.5933901869       10.5645852676        4.8370451799
  H        19.1668422674       10.6766654579        5.2178013054
  H         9.9739103725       10.8522921568        7.7911426293
  H        15.1193436460        7.6681696495        5.5973285445
  H        14.4071318948       11.0158697309        7.7922375897
  H        12.2718561610       10.9607036029        6.9771046890
  H        12.2771261560        9.1438826290        7.0282102340
  H        17.9100638234        8.6913568066        9.9216649513
  H        15.0147483002        8.4506559280       11.1283739327
  H         8.7719159579        8.5961809105       10.4821388078
  H         8.1200242207        9.8005228274       11.5518193500
  H         7.3762727216        9.4411038245        9.8742077445
  H         9.6838801467       12.6947777786        9.7585217798
  H         8.1084260773       12.0673183366        8.9333624959
  H         8.2474618700       12.2392955818       10.7561969323
  H        10.6160634437        4.6174815533        7.3983625048
  H        11.9367593644        5.7971325836        7.3800332855
  H        11.9184455179        9.1586163471       11.8302341997
  H        11.9611957357       11.2372456570        9.3183855834
  C        14.1914817128       10.0680825408        5.1619850185
  H        20.0068865877       10.0264607307        7.4608928439
  H         8.3177593118        6.5600502421        8.1825905195
  H        14.9174375670        9.7939485123        4.2908569500
  H        13.1131072612        9.7021345725        4.9311541871
  H        14.1045259667       11.2047875230        5.2191372631
  H        10.0433619083       10.6257690097       10.6014356684
      57
 i =     1210, time =      605.000, E =      -287.9354843441
  C        17.1055239656       10.0947141581        5.6911853983
  C        16.2094245413        9.6268155227        6.6770205922
  C        16.6898428262        9.2826939679        7.9716600092
  C        18.1157562828        9.4240744584        8.1717461692
  C        18.9914757849        9.9180689894        7.1351921963
  C        18.4981955272       10.2329668056        5.9021414018
  C        15.8351607910        8.9533458559        9.1065662321
  C        14.4432966088        9.2497803970        8.9967171731
  C        14.0366233154        9.9973340805        7.7549953312
  C        14.7374467779        9.3598135774        6.4589759745
  C        13.6009037572        9.0289075935       10.0687674319
  C        12.1382518226        9.2093844141        9.9016006668
  C        11.6754634446       10.2621361388        8.8951187465
  C        12.4943086267       10.1043522043        7.5473359216
  C        11.6754850840        7.7674700484        9.6358255318
  C        10.6327139496        7.6299314591        8.6225082182
  C         9.8000345723        8.7408908938        8.1346798661
  C        10.2410443941       10.1395991008        8.5871623163
  N         9.3035822671       10.6048219304        9.9044187266
  C         8.7712460550       12.0114447772        9.7997529770
  O        11.5495514100        9.6772352949       11.1027780346
  O        12.1151455526        6.8637834218       10.3400990221
  C        10.2388451772        6.3118226215        8.2299559888
  O         8.9740680148        5.8343835707        8.4137877548
  O         8.8526569326        8.4911419632        7.3474173271
  O        13.9528540918        8.5765255067       11.2612399729
  O        14.5623870783        7.9447173220        6.3806444303
  O        16.3320542425        8.4725672328       10.1623266625
  O        18.6703355117        9.0838360214        9.3437618760
  N        11.0853264171        5.4348317341        7.6878787571
  C         8.2869080725        9.5802125219       10.4546037886
  H        16.5927758063       10.5607719328        4.8451912151
  H        19.1790738076       10.6797835885        5.2094432043
  H         9.9692454592       10.8397078696        7.8019662001
  H        15.1221236364        7.6653272862        5.5928283646
  H        14.4120855478       11.0043447974        7.7855637137
  H        12.2652663650       10.9624698037        6.9713226245
  H        12.2742533271        9.1424206292        7.0285900539
  H        17.8933186199        8.6823206492        9.9329030369
  H        15.0194910631        8.4554733352       11.1283693412
  H         8.7620266023        8.5960431460       10.4804787390
  H         8.1289270750        9.7912216171       11.5542849597
  H         7.3898305646        9.4321024520        9.8766678051
  H         9.6795792082       12.6983199699        9.7493959339
  H         8.1120441146       12.0743039157        8.9254033120
  H         8.2361347285       12.2343069593       10.7468661713
  H        10.6255507058        4.6051854546        7.4021467447
  H        11.9410494116        5.7859326693        7.4022896384
  H        11.9263176303        9.1559228245       11.8331424664
  H        11.9529148620       11.2347564863        9.3193343083
  C        14.1910099100       10.0676680739        5.1609647883
  H        20.0168065736       10.0304551182        7.4552279926
  H         8.3216072982        6.5611435968        8.1680687282
  H        14.9058386793        9.7978176990        4.2948580967
  H        13.1250256208        9.7125861275        4.9367487027
  H        14.1110440536       11.1976580763        5.2144216537
  H        10.0429319702       10.6397624691       10.6063122169
      57
 i =     1211, time =      605.500, E =      -287.9375124477
  C        17.1064056388       10.0955751051        5.6937163929
  C        16.2086581795        9.6290108033        6.6738494479
  C        16.6884342864        9.2790606581        7.9702261554
  C        18.1151928232        9.4230332453        8.1667011339
  C        18.9889081532        9.9215051712        7.1369597129
  C        18.4965680737       10.2349785419        5.9006283806
  C        15.8388196167        8.9491314964        9.1057901505
  C        14.4418835467        9.2472077049        9.0009581604
  C        14.0380082333       10.0009930231        7.7536212821
  C        14.7350071482        9.3596307340        6.4578154636
  C        13.6024993569        9.0281275737       10.0682489328
  C        12.1356971947        9.2074997803        9.9023600450
  C        11.6761760583       10.2627730944        8.8964799509
  C        12.4961847825       10.1042145612        7.5502403636
  C        11.6735819812        7.7701616756        9.6356691138
  C        10.6274454515        7.6270844172        8.6266864068
  C         9.8025115235        8.7424639131        8.1331045470
  C        10.2445361424       10.1429708071        8.5884339041
  N         9.3025949093       10.6029606566        9.9025457693
  C         8.7699986620       12.0118082602        9.7991182143
  O        11.5511162995        9.6800444351       11.1024225366
  O        12.1204576641        6.8628942068       10.3369515656
  C        10.2388436991        6.3124940014        8.2307665554
  O         8.9719929356        5.8362526608        8.4059498898
  O         8.8528482393        8.4921317248        7.3468839500
  O        13.9516691354        8.5799627176       11.2608221261
  O        14.5604572731        7.9443635869        6.3796196222
  O        16.3322128407        8.4727110015       10.1616139936
  O        18.6700484151        9.0813177520        9.3421758925
  N        11.0872425331        5.4329832708        7.6919559416
  C         8.2890596514        9.5796675575       10.4578836597
  H        16.5936849664       10.5559974052        4.8526880673
  H        19.1915948464       10.6833273768        5.1991325688
  H         9.9636910867       10.8277598057        7.8124618150
  H        15.1230062691        7.6629912060        5.5910676725
  H        14.4183964140       10.9944793362        7.7792290818
  H        12.2580033737       10.9660956661        6.9627959513
  H        12.2698575212        9.1427874253        7.0294316708
  H        17.8787359516        8.6747324760        9.9422921614
  H        15.0216122253        8.4601764526       11.1291308522
  H         8.7531077640        8.5958364295       10.4783472603
  H         8.1373229451        9.7825968402       11.5538969499
  H         7.4022686606        9.4247559398        9.8782161763
  H         9.6724199024       12.7003138960        9.7396639911
  H         8.1159036435       12.0818681886        8.9177473313
  H         8.2249670970       12.2291648194       10.7362957312
  H        10.6354807218        4.5893367776        7.4043936161
  H        11.9511981850        5.7754196657        7.4227252326
  H        11.9343189564        9.1530616258       11.8367922578
  H        11.9441668757       11.2325714366        9.3203444772
  C        14.1904798739       10.0671873552        5.1597953079
  H        20.0275761209       10.0345224631        7.4489686526
  H         8.3274129086        6.5614356088        8.1543938184
  H        14.8909291486        9.8025788205        4.3012931978
  H        13.1405355425        9.7235474633        4.9426120996
  H        14.1185321512       11.1879572900        5.2100270961
  H        10.0434550551       10.6528957230       10.6127356348
      57
 i =     1212, time =      606.000, E =      -287.9390604646
  C        17.1070305745       10.0965169435        5.6962829874
  C        16.2080870807        9.6312081381        6.6707110532
  C        16.6873367641        9.2754932904        7.9687047548
  C        18.1145874540        9.4219226937        8.1616232695
  C        18.9862678816        9.9248185615        7.1390965160
  C        18.4948250626       10.2370662161        5.8991969898
  C        15.8424712743        8.9449905034        9.1046612270
  C        14.4404531260        9.2447064900        9.0052162211
  C        14.0391497765       10.0043357339        7.7520738181
  C        14.7325062555        9.3598905128        6.4565758508
  C        13.6041817794        9.0275109002       10.0675068771
  C        12.1330813859        9.2056939292        9.9031383328
  C        11.6773797456       10.2632157120        8.8976740989
  C        12.4981538784       10.1038022440        7.5533492982
  C        11.6714674239        7.7728080306        9.6353924608
  C        10.6220256799        7.6244220971        8.6310422116
  C         9.8052204329        8.7436012685        8.1314931239
  C        10.2475594364       10.1462932012        8.5898150665
  N         9.3016030545       10.6009916871        9.9005960637
  C         8.7689052061       12.0121961068        9.7984810666
  O        11.5526211887        9.6828276553       11.1023091646
  O        12.1257794664        6.8619291374       10.3337544459
  C        10.2386975773        6.3131027647        8.2313928710
  O         8.9699773904        5.8381629894        8.3979557637
  O         8.8530400111        8.4933320870        7.3464389539
  O        13.9508084656        8.5834162677       11.2603824119
  O        14.5585894404        7.9439525857        6.3784399187
  O        16.3324153719        8.4727643640       10.1611862511
  O        18.6696311151        9.0787301162        9.3406991179
  N        11.0886051748        5.4312606364        7.6963911527
  C         8.2915191246        9.5791172780       10.4614198393
  H        16.5959192836       10.5504689567        4.8591134448
  H        19.2035546238       10.6867776606        5.1876935457
  H         9.9570422825       10.8172552140        7.8218265513
  H        15.1218464344        7.6612447354        5.5922365736
  H        14.4263621732       10.9871622200        7.7733140021
  H        12.2502875966       10.9708125185        6.9520977917
  H        12.2640400053        9.1450442252        7.0308466893
  H        17.8668271723        8.6689187972        9.9492555678
  H        15.0209200124        8.4647824195       11.1307170259
  H         8.7455056031        8.5952059344       10.4757605194
  H         8.1451202004        9.7747752223       11.5509811081
  H         7.4130213356        9.4191013825        9.8786066458
  H         9.6625657189       12.7008167328        9.7294921622
  H         8.1200897157       12.0899091623        8.9105461072
  H         8.2138710142       12.2239670924       10.7247549525
  H        10.6462542939        4.5708085277        7.4055132216
  H        11.9673720134        5.7655886529        7.4415327235
  H        11.9421134266        9.1505311580       11.8405386784
  H        11.9351424143       11.2309903434        9.3215774114
  C        14.1899337456       10.0666441194        5.1585350216
  H        20.0383514301       10.0385639814        7.4419797525
  H         8.3348640514        6.5612300158        8.1414331880
  H        14.8732750769        9.8079562924        4.3095565611
  H        13.1585374374        9.7346428705        4.9485228206
  H        14.1269565016       11.1763085930        5.2060515927
  H        10.0444701232       10.6650251547       10.6201997094
      57
 i =     1213, time =      606.500, E =      -287.9395241351
  C        17.1073993227       10.0975284134        5.6988681262
  C        16.2076982236        9.6333698860        6.6676680744
  C        16.6865625623        9.2720211787        7.9670786798
  C        18.1139472334        9.4207321402        8.1566076229
  C        18.9836490589        9.9280105854        7.1415502815
  C        18.4930665518       10.2392521369        5.8978199085
  C        15.8460419116        8.9409659909        9.1031681713
  C        14.4390642922        9.2423112557        9.0093960852
  C        14.0400223242       10.0072607641        7.7503807120
  C        14.7299763778        9.3605878415        6.4552592839
  C        13.6058917872        9.0270608422       10.0665615160
  C        12.1304393187        9.2039961135        9.9039251326
  C        11.6790602155       10.2634492696        8.8986846234
  C        12.5001710179       10.1032063170        7.5565777634
  C        11.6691664720        7.7753439024        9.6350190211
  C        10.6165104499        7.6219956998        8.6355349945
  C         9.8081181926        8.7442854218        8.1298704420
  C        10.2500927240       10.1494610449        8.5913493085
  N         9.3006612105       10.5989516551        9.8986341812
  C         8.7679376851       12.0125829355        9.7977797388
  O        11.5540797323        9.6855408976       11.1024833214
  O        12.1310673569        6.8609200327       10.3305030407
  C        10.2384101129        6.3135965250        8.2318402609
  O         8.9680514528        5.8400749422        8.3898526501
  O         8.8532428521        8.4947469458        7.3460880363
  O        13.9502878288        8.5868654643       11.2599381364
  O        14.5567910514        7.9434882682        6.3771179683
  O        16.3326811386        8.4727168905       10.1610650034
  O        18.6690514857        9.0760825470        9.3393451255
  N        11.0894311655        5.4296301134        7.7011101803
  C         8.2942897422        9.5785715287       10.4651543258
  H        16.5992274783       10.5444559937        4.8639613376
  H        19.2140304869       10.6896209872        5.1760229099
  H         9.9491680666       10.8090257555        7.8292302396
  H        15.1186861737        7.6600981659        5.5962676069
  H        14.4361127822       10.9831152334        7.7679428883
  H        12.2424578431       10.9757070106        6.9400082182
  H        12.2569529131        9.1491286550        7.0328850686
  H        17.8580342435        8.6651417858        9.9533309776
  H        15.0173274977        8.4692515190       11.1331752274
  H         8.7395909096        8.5938495112       10.4727581459
  H         8.1521422627        9.7679777448       11.5460592614
  H         7.4215785659        9.4152273743        9.8776828178
  H         9.6504320925       12.6999933895        9.7191386081
  H         8.1246225660       12.0982343475        8.9039961121
  H         8.2028318972       12.2188672686       10.7126730918
  H        10.6581996233        4.5508407359        7.4059729043
  H        11.9887082363        5.7562301186        7.4589981495
  H        11.9493178270        9.1488086860       11.8437656900
  H        11.9261139673       11.2302888089        9.3231672569
  C        14.1894297260       10.0660471148        5.1572761585
  H        20.0482304528       10.0424457285        7.4342312722
  H         8.3434624079        6.5609441549        8.1291372455
  H        14.8538010328        9.8135482676        4.3187420152
  H        13.1774513492        9.7453118041        4.9541641183
  H        14.1361927478       11.1636100231        5.2026402455
  H        10.0454686886       10.6758829342       10.6280662232
      57
 i =     1214, time =      607.000, E =      -287.9385789152
  C        17.1075222342       10.0986089564        5.7014786146
  C        16.2074707445        9.6354807990        6.6647506435
  C        16.6861122690        9.2686378751        7.9653152440
  C        18.1132730534        9.4194405534        8.1516951784
  C        18.9811111425        9.9311158666        7.1442835007
  C        18.4913642280       10.2415724732        5.8964659634
  C        15.8495012037        8.9370539966        9.1013002248
  C        14.4377614560        9.2400317133        9.0134426637
  C        14.0406226191       10.0097294558        7.7485538052
  C        14.7274252169        9.3617180201        6.4538560162
  C        13.6075858214        9.0267740227       10.0654276284
  C        12.1277805618        9.2024171083        9.9047190420
  C        11.6812121046       10.2634713611        8.8995085082
  C        12.5022107431       10.1025207086        7.5598737909
  C        11.6666831408        7.7777311041        9.6345700847
  C        10.6109027400        7.6198273394        8.6401652846
  C         9.8111866649        8.7445136758        8.1282460245
  C        10.2521436705       10.1524163237        8.5930804805
  N         9.2998136987       10.5968581752        9.8967046877
  C         8.7670496781       12.0129377689        9.7969489714
  O        11.5555172922        9.6881740199       11.1029815563
  O        12.1363303665        6.8598884866       10.3271626570
  C        10.2379824393        6.3139299847        8.2321243891
  O         8.9662307107        5.8419680684        8.3816121264
  O         8.8534692736        8.4963920268        7.3458320323
  O        13.9501060461        8.5903237330       11.2595021087
  O        14.5550388124        7.9429774876        6.3756701935
  O        16.3330279526        8.4725618692       10.1612595496
  O        18.6682836016        9.0733624285        9.3381044975
  N        11.0898062697        5.4280504275        7.7060677597
  C         8.2973874485        9.5780250945       10.4690402747
  H        16.6033729485       10.5381600926        4.8668055163
  H        19.2223274960       10.6914545902        5.1648028172
  H         9.9399240019       10.8036225580        7.8341092414
  H        15.1137366588        7.6594512969        5.6028548223
  H        14.4477190177       10.9826403844        7.7631672100
  H        12.2347885776       10.9799259755        6.9272278778
  H        12.2486818873        9.1549043954        7.0355631233
  H        17.8525374987        8.6635053978        9.9542819356
  H        15.0108535267        8.4735775717       11.1365690772
  H         8.7355883926        8.5915435807       10.4693518625
  H         8.1582851051        9.7623610660       11.5397777127
  H         7.4277421980        9.4131714530        9.8754174648
  H         9.6364859414       12.6981263963        9.7087480772
  H         8.1295308426       12.1067211779        8.8981812957
  H         8.1917010057       12.2139662079       10.7003863218
  H        10.6717080515        4.5305363601        7.4062663341
  H        12.0138086151        5.7468369005        7.4757615376
  H        11.9556840059        9.1482611488       11.8460157874
  H        11.9172477851       11.2306562579        9.3252315491
  C        14.1890281319       10.0654001761        5.1561188359
  H        20.0565225892       10.0460850914        7.4256719463
  H         8.3527069645        6.5610749748        8.1172893373
  H        14.8334284783        9.8189368355        4.3278105330
  H        13.1956150674        9.7550493620        4.9592525571
  H        14.1461963981       11.1507673053        5.1999027252
  H        10.0459762021       10.6853264538       10.6357740702
      57
 i =     1215, time =      607.500, E =      -287.9364800824
  C        17.1074103223       10.0997457301        5.7040795938
  C        16.2073849925        9.6374968552        6.6620277538
  C        16.6859916421        9.2653841644        7.9634068594
  C        18.1125751163        9.4180464491        8.1469913054
  C        18.9787374511        9.9341247301        7.1472139827
  C        18.4897989980       10.2440220782        5.8951356735
  C        15.8527779019        8.9332993630        9.0990863664
  C        14.4366059371        9.2379093778        9.0172427424
  C        14.0409529204       10.0117032431        7.7466301342
  C        14.7248966212        9.3632569647        6.4523765336
  C        13.6091964547        9.0266501655       10.0641381833
  C        12.1251527183        9.2009889720        9.9055087296
  C        11.6837965479       10.2632893625        8.9001343628
  C        12.5042208304       10.1018479486        7.5631457012
  C        11.6640567504        7.7798997888        9.6340735430
  C        10.6052856347        7.6179656615        8.6448659456
  C         9.8143625854        8.7442844070        8.1266528285
  C        10.2536872303       10.1550809989        8.5950061284
  N         9.2991126601       10.5947583859        9.8948750684
  C         8.7662001947       12.0132161474        9.7959423424
  O        11.5569342686        9.6906860515       11.1038229291
  O        12.1415043040        6.8588692940       10.3237478074
  C        10.2374216062        6.3140558576        8.2322609433
  O         8.9645586228        5.8437993762        8.3733225559
  O         8.8537282864        8.4982591126        7.3456746929
  O        13.9502546887        8.5937575162       11.2590929150
  O        14.5533221536        7.9424413798        6.3741486523
  O        16.3334644559        8.4722983132       10.1617672128
  O        18.6673211580        9.0705978613        9.3369787527
  N        11.0898478060        5.4265100629        7.7111447732
  C         8.3007717853        9.5774687647       10.4729530214
  H        16.6080778653       10.5318366539        4.8672416862
  H        19.2277836944       10.6919468923        5.1547374988
  H         9.9293957820       10.8014106763        7.8361045613
  H        15.1074590177        7.6591207283        5.6113539922
  H        14.4609173106       10.9856443419        7.7590916383
  H        12.2276482891       10.9826558595        6.9146050347
  H        12.2394215357        9.1620642792        7.0388135221
  H        17.8504843952        8.6640508910        9.9519967801
  H        15.0017382945        8.4776810253       11.1409098559
  H         8.7336893913        8.5882135289       10.4656018595
  H         8.1633598954        9.7581650164       11.5329956936
  H         7.4314524558        9.4130050528        9.8719570971
  H         9.6215259625       12.6956310493        9.6985957587
  H         8.1347353560       12.1151193094        8.8932157072
  H         8.1804808742       12.2094257158       10.6883935098
  H        10.6868816644        4.5112135278        7.4068558565
  H        12.0405396810        5.7369761161        7.4922682109
  H        11.9609506369        9.1491531786       11.8469540472
  H        11.9088110923       11.2321802872        9.3278176640
  C        14.1887953274       10.0647168856        5.1551941836
  H        20.0625667959       10.0493643987        7.4164253182
  H         8.3619356933        6.5621556413        8.1058147620
  H        14.8134944627        9.8235767056        4.3354259433
  H        13.2109741903        9.7632057440        4.9634335751
  H        14.1567811424       11.1389296262        5.1979835481
  H        10.0455809388       10.6930985064       10.6427060417
      57
 i =     1216, time =      608.000, E =      -287.9340931066
  C        17.1070776213       10.1009410831        5.7066548217
  C        16.2074168976        9.6393974073        6.6595345173
  C        16.6861987642        9.2622651325        7.9613299174
  C        18.1118565626        9.4165377003        8.1425440350
  C        18.9765701479        9.9370581061        7.1502816671
  C        18.4884164787       10.2466094973        5.8938289337
  C        15.8558451367        8.9297001082        9.0965520451
  C        14.4356424023        9.2359610593        9.0207260211
  C        14.0410373632       10.0132047089        7.7446278748
  C        14.7224084997        9.3651864907        6.4508181036
  C        13.6106755740        9.0266843775       10.0627169465
  C        12.1225764619        9.1997256942        9.9062922052
  C        11.6867911281       10.2629230470        8.9005644959
  C        12.5061736345       10.1012761811        7.5663454183
  C        11.6613025467        7.7818087804        9.6335528693
  C        10.5996860956        7.6164304247        8.6496142064
  C         9.8176118790        8.7436056422        8.1251075748
  C        10.2547157158       10.1574343899        8.5971134360
  N         9.2985939647       10.5926772787        9.8931854186
  C         8.7653334126       12.0133712508        9.7947170412
  O        11.5583401228        9.6930723163       11.1050175960
  O        12.1465813853        6.8578845689       10.3202399422
  C        10.2367308583        6.3139351372        8.2322732885
  O         8.9630568314        5.8455524152        8.3649850155
  O         8.8540303080        8.5003541975        7.3456157394
  O        13.9507103908        8.5971695239       11.2587241679
  O        14.5516014708        7.9419026151        6.3726049394
  O        16.3339976045        8.4719278666       10.1625760666
  O        18.6661595151        9.0677914588        9.3359507316
  N        11.0896930632        5.4249858789        7.7162769852
  C         8.3044207728        9.5768760777       10.4767896185
  H        16.6131486504       10.5256198080        4.8650169237
  H        19.2300071857       10.6908974854        5.1462566635
  H         9.9177149288       10.8023751993        7.8352537077
  H        15.1004375465        7.6588292485        5.6209554547
  H        14.4753826084       10.9916297240        7.7557554600
  H        12.2212899269       10.9832894349        6.9027777587
  H        12.2292792675        9.1702777956        7.0425526454
  H        17.8518488436        8.6667121285        9.9465220931
  H        14.9903248193        8.4815136292       11.1462268082
  H         8.7339346712        8.5839004731       10.4615397713
  H         8.1672554099        9.7555569658       11.5265766221
  H         7.4329360037        9.4147694460        9.8675658342
  H         9.6063177869       12.6929934132        9.6888304532
  H         8.1401644005       12.1232606044        8.8890906699
  H         8.1690768742       12.2053406549       10.6770235270
  H        10.7038251817        4.4938189263        7.4081464848
  H        12.0669574171        5.7261865938        7.5090780293
  H        11.9650161146        9.1516107894       11.8464497795
  H        11.9009500944       11.2348334556        9.3309420469
  C        14.1887817635       10.0640035502        5.1546224376
  H        20.0659751383       10.0522246615        7.4065854286
  H         8.3706155889        6.5646884700        8.0945170191
  H        14.7951494869        9.8269695039        4.3402975451
  H        13.2217749886        9.7693059009        4.9664508985
  H        14.1678629746       11.1290784156        5.1969818612
  H        10.0439838825       10.6990777860       10.6484192477
      57
 i =     1217, time =      608.500, E =      -287.9325910715
  C        17.1065383460       10.1021999797        5.7091716564
  C        16.2075413506        9.6411592730        6.6573077188
  C        16.6867296086        9.2592924210        7.9590676880
  C        18.1111224055        9.4149082447        8.1384046932
  C        18.9746405267        9.9399278495        7.1534162384
  C        18.4872474078       10.2493280949        5.8925615551
  C        15.8586767759        8.9262569849        9.0937417536
  C        14.4349139035        9.2342069846        9.0238161880
  C        14.0409117624       10.0142790517        7.7425691109
  C        14.7199846515        9.3674795587        6.4491826390
  C        13.6119747539        9.0268706767       10.0611923747
  C        12.1200785066        9.1986425807        9.9070668630
  C        11.6901628786       10.2624038857        8.9008050965
  C        12.5080413759       10.1008835056        7.5694284242
  C        11.6584426169        7.7834172088        9.6330319838
  C        10.5941447081        7.6152385578        8.6543738975
  C         9.8208918882        8.7424922043        8.1236308655
  C        10.2552132426       10.1594749587        8.5993580032
  N         9.2982860278       10.5906430616        9.8916705417
  C         8.7643925203       12.0133532878        9.7932472355
  O        11.5597348302        9.6953292246       11.1065600062
  O        12.1515481759        6.8569560669       10.3166304051
  C        10.2359142900        6.3135347958        8.2321880474
  O         8.9617432299        5.8472154187        8.3566131777
  O         8.8543841348        8.5026763443        7.3456540862
  O        13.9514361557        8.6005548841       11.2584096532
  O        14.5498326528        7.9413904574        6.3711046663
  O        16.3346280897        8.4714563781       10.1636630809
  O        18.6648053187        9.0649547808        9.3350006919
  N        11.0894767780        5.4234613409        7.7213993271
  C         8.3082947084        9.5762123400       10.4804298482
  H        16.6184442758       10.5195863503        4.8600311875
  H        19.2287782788       10.6882137620        5.1396512834
  H         9.9051799477       10.8062026148        7.8319197785
  H        15.0934013298        7.6582344528        5.6306610289
  H        14.4906168695       10.9997965157        7.7531932725
  H        12.2159347287       10.9813991013        6.8923053355
  H        12.2183797792        9.1791411565        7.0466573226
  H        17.8565048850        8.6713400808        9.9380470049
  H        14.9771578139        8.4850029875       11.1525182979
  H         8.7362663220        8.5787877874       10.4572155924
  H         8.1698711004        9.7546869168       11.5213825118
  H         7.4325845885        9.4184911066        9.8626237306
  H         9.5917184175       12.6907570964        9.6796034118
  H         8.1456943057       12.1309573298        8.8857454590
  H         8.1574574536       12.2017939198       10.6665607947
  H        10.7224669776        4.4791261716        7.4104603580
  H        12.0912440177        5.7141707412        7.5266015432
  H        11.9678633584        9.1556245537       11.8445518030
  H        11.8938002823       11.2384682069        9.3345628200
  C        14.1890144799       10.0632645725        5.1545088630
  H        20.0665436869       10.0546218869        7.3963191933
  H         8.3782996813        6.5690662201        8.0832580844
  H        14.7794569928        9.8286548035        4.3412445316
  H        13.2266370881        9.7730161378        4.9681306657
  H        14.1793374616       11.1220784590        5.1969744056
  H        10.0410128582       10.7031709064       10.6525755811
      57
 i =     1218, time =      609.000, E =      -287.9329313283
  C        17.1058044786       10.1035353089        5.7115910483
  C        16.2077330189        9.6427653848        6.6553742593
  C        16.6875784226        9.2564704690        7.9566024693
  C        18.1103765571        9.4131520620        8.1346077720
  C        18.9729587748        9.9427488386        7.1565522583
  C        18.4863009550       10.2521674966        5.8913588784
  C        15.8612603026        8.9229588450        9.0907065285
  C        14.4344567911        9.2326619523        9.0264477718
  C        14.0406202084       10.0149904784        7.7404712907
  C        14.7176440404        9.3701086064        6.4474703542
  C        13.6130534838        9.0272021449       10.0595908348
  C        12.1176801266        9.1977504708        9.9078328196
  C        11.6938806424       10.2617721427        8.9008681550
  C        12.5098050014       10.1007327200        7.5723675597
  C        11.6554944025        7.7846934746        9.6325329908
  C        10.5886905791        7.6143961308        8.6591176671
  C         9.8241664189        8.7409635338        8.1222397687
  C        10.2551620268       10.1612260518        8.6016792148
  N         9.2982068942       10.5886775863        9.8903517856
  C         8.7633202805       12.0131142179        9.7915200897
  O        11.5611147290        9.6974662564       11.1084339346
  O        12.1564097161        6.8561005808       10.3129053205
  C        10.2349746109        6.3128282680        8.2320332974
  O         8.9606217361        5.8487904075        8.3481959954
  O         8.8547976894        8.5052259984        7.3457871892
  O        13.9523819652        8.6039160469       11.2581616677
  O        14.5479641965        7.9409360018        6.3697147948
  O        16.3353528700        8.4708920069       10.1649983847
  O        18.6632732216        9.0620972625        9.3341010529
  N        11.0893198774        5.4219204308        7.7264702433
  C         8.3123552620        9.5754365216       10.4837644705
  H        16.6239091070       10.5137226790        4.8523528132
  H        19.2240627746       10.6839046228        5.1350341364
  H         9.8921846614       10.8123453746        7.8267201445
  H        15.0871248712        7.6569633343        5.6394215809
  H        14.5060603591       11.0091893684        7.7514203304
  H        12.2117377138       10.9767483027        6.8836007460
  H        12.2068241604        9.1882348429        7.0509921330
  H        17.8641994817        8.6777034802        9.9268971723
  H        14.9629550963        8.4880673769       11.1597666170
  H         8.7405383280        8.5731643628       10.4526845620
  H         8.1711454950        9.7556581148       11.5181438934
  H         7.4309051450        9.4241766668        9.8575684626
  H         9.5785425148       12.6894604036        9.6710293233
  H         8.1511784941       12.1380420249        8.8830528619
  H         8.1456219706       12.1988348217       10.6571764590
  H        10.7426396141        4.4676391330        7.4140326614
  H        12.1119665210        5.7007690761        7.5451591708
  H        11.9695813164        9.1610582615       11.8414860265
  H        11.8874552332       11.2428405735        9.3385971676
  C        14.1894875267       10.0624968577        5.1549196409
  H        20.0642779814       10.0565406645        7.3858184779
  H         8.3847178212        6.5755186491        8.0719379842
  H        14.7671462641        9.8282930957        4.3374353530
  H        13.2248788364        9.7742480751        4.9684370224
  H        14.1911273200       11.1185215094        5.1980005062
  H        10.0366177736       10.7053449975       10.6549750995
      57
 i =     1219, time =      609.500, E =      -287.9353473799
  C        17.1048822702       10.1049714836        5.7138742833
  C        16.2079679056        9.6442085797        6.6537472091
  C        16.6887424926        9.2537894573        7.9539078379
  C        18.1096201924        9.4112576229        8.1311621765
  C        18.9715106024        9.9455462332        7.1596399715
  C        18.4855637734       10.2551230343        5.8902522936
  C        15.8636016059        8.9197753500        9.0874916133
  C        14.4343005054        9.2313321562        9.0285718201
  C        14.0402082124       10.0154110136        7.7383410835
  C        14.7153947045        9.3730553486        6.4456747289
  C        13.6138820491        9.0276730364       10.0579308363
  C        12.1153907596        9.1970544055        9.9085948671
  C        11.6979278466       10.2610717493        8.9007697471
  C        12.5114581727       10.1008705568        7.5751593076
  C        11.6524618730        7.7856171440        9.6320748073
  C        10.5833264403        7.6138984088        8.6638398072
  C         9.8274150197        8.7390362061        8.1209447471
  C        10.2545423947       10.1627310212        8.6040157291
  N         9.2983651613       10.5867907579        9.8892339777
  C         8.7620604713       12.0126113578        9.7895284196
  O        11.5624762590        9.6995089906       11.1106199806
  O        12.1611957683        6.8553278569       10.3090333288
  C        10.2339101787        6.3117909396        8.2318375767
  O         8.9596787034        5.8502969897        8.3396728149
  O         8.8552794835        8.5080135125        7.3460121541
  O        13.9534892872        8.6072729227       11.2579905850
  O        14.5459384142        7.9405676728        6.3684914537
  O        16.3361683888        8.4702422694       10.1665524238
  O        18.6615823581        9.0592182761        9.3332126422
  N        11.0893244712        5.4203447177        7.7314865416
  C         8.3165809886        9.5745032609       10.4867152312
  H        16.6295860970       10.5079157873        4.8421771415
  H        19.2159718773       10.6780520577        5.1323404357
  H         9.8791344871       10.8201473759        7.8203940959
  H        15.0823100334        7.6546595932        5.6462993815
  H        14.5211925108       11.0188602891        7.7504333559
  H        12.2087821410       10.9692531481        6.8769133729
  H        12.1946577233        9.1971798616        7.0554392121
  H        17.8745561950        8.6855073033        9.9135029193
  H        14.9485617054        8.4906210247       11.1679601404
  H         8.7465618072        8.5673699596       10.4479948019
  H         8.1710623814        9.7585267892       11.5173635277
  H         7.4284422190        9.4318323225        9.8528336846
  H         9.5674518290       12.6895744601        9.6631739859
  H         8.1564711014       12.1443873077        8.8808230459
  H         8.1335740520       12.1964729747       10.6489024785
  H        10.7641670802        4.4595743552        7.4190285542
  H        12.1281545401        5.6859037181        7.5650482663
  H        11.9703593170        9.1676815169       11.8376271510
  H        11.8819593695       11.2476532573        9.3429457416
  C        14.1901639242       10.0616870905        5.1558696691
  H        20.0593652273       10.0579960054        7.3752603719
  H         8.3898161379        6.5841049331        8.0604807553
  H        14.7584768933        9.8257076939        4.3285306020
  H        13.2166083058        9.7731760234        4.9674802612
  H        14.2032142050       11.1186572876        5.2000642645
  H        10.0308527790       10.7056237315       10.6555602952
      57
 i =     1220, time =      610.000, E =      -287.9391837885
  C        17.1037733230       10.1065400381        5.7159759768
  C        16.2082234901        9.6454853607        6.6524342125
  C        16.6902221117        9.2512349706        7.9509546513
  C        18.1088546507        9.4092118862        8.1280666779
  C        18.9702645971        9.9483466070        7.1626361192
  C        18.4850047098       10.2581884764        5.8892838310
  C        15.8657136208        8.9166693993        9.0841412570
  C        14.4344715938        9.2302216968        9.0301439512
  C        14.0397188474       10.0156078357        7.7361806697
  C        14.7132418174        9.3763058867        6.4437871140
  C        13.6144370601        9.0282790920       10.0562271884
  C        12.1132161704        9.1965581493        9.9093601726
  C        11.7022937748       10.2603491327        8.9005275452
  C        12.5130003260       10.1013293635        7.5778120950
  C        11.6493438213        7.7861720219        9.6316748965
  C        10.5780458139        7.6137351483        8.6685420590
  C         9.8306230155        8.7367247283        8.1197547375
  C        10.2533310823       10.1640386608        8.6063071966
  N         9.2987626693       10.5849870478        9.8883112126
  C         8.7605649786       12.0118106599        9.7872711589
  O        11.5638120655        9.7014932951       11.1130948092
  O        12.1659388455        6.8546440659       10.3049762507
  C        10.2327161613        6.3103997045        8.2316293377
  O         8.9588889065        5.8517672172        8.3309618355
  O         8.8558379405        8.5110532639        7.3463260823
  O        13.9546912483        8.6106525167       11.2579059414
  O        14.5437026800        7.9403091637        6.3674757009
  O        16.3370700015        8.4695142320       10.1682956610
  O        18.6597628469        9.0563177226        9.3322851877
  N        11.0895750911        5.4187197969        7.7364670662
  C         8.3209583328        9.5733686598       10.4892306672
  H        16.6355884690       10.5019855998        4.8298111581
  H        19.2047467976       10.6708076842        5.1313556632
  H         9.8664403032       10.8289254453        7.8137092797
  H        15.0794990038        7.6510431124        5.6505846710
  H        14.5355246070       11.0279339431        7.7502235344
  H        12.2071038028       10.9589623770        6.8723739579
  H        12.1819080320        9.2056332319        7.0599011611
  H        17.8870191177        8.6943671518        9.8984440352
  H        14.9349711928        8.4925618003       11.1770788287
  H         8.7541269838        8.5617762134       10.4432002890
  H         8.1696451311        9.7633029199       11.5192704563
  H         7.4257274011        9.4414575785        9.8488320481
  H         9.5589341152       12.6914557455        9.6560985703
  H         8.1614184822       12.1498797651        8.8788267244
  H         8.1213562863       12.1946938399       10.6416735688
  H        10.7868315805        4.4549185119        7.4255439051
  H        12.1391857342        5.6695881329        7.5865130307
  H        11.9704673289        9.1751761014       11.8334823005
  H        11.8773415047       11.2525738714        9.3474945274
  C        14.1909832948       10.0608166968        5.1573193509
  H        20.0521553881       10.0590226455        7.3648323095
  H         8.3937259283        6.5947044631        8.0488732615
  H        14.7532695566        9.8208932496        4.3147419648
  H        13.2026321601        9.7701885258        4.9654918420
  H        14.2155983549       11.1223991065        5.2031371663
  H        10.0238736415       10.7040631080       10.6543916255
      57
 i =     1221, time =      610.500, E =      -287.9431230032
  C        17.1024995137       10.1082447804        5.7178045970
  C        16.2084735747        9.6465706493        6.6514625308
  C        16.6919880843        9.2488396883        7.9477739927
  C        18.1080977611        9.4070433139        8.1253720474
  C        18.9691972143        9.9511202257        7.1654434249
  C        18.4845853888       10.2612924638        5.8885257695
  C        15.8675731500        8.9136618391        9.0807659673
  C        14.4349881790        9.2293540320        9.0310957839
  C        14.0392007395       10.0156356077        7.7340325944
  C        14.7112315457        9.3797820808        6.4418362500
  C        13.6146925244        9.0290043593       10.0545258747
  C        12.1112025410        9.1962732430        9.9101223700
  C        11.7068813650       10.2596657498        8.9001657733
  C        12.5144048944       10.1021143000        7.5802912360
  C        11.6461988556        7.7863367243        9.6313574857
  C        10.5729409797        7.6138921214        8.6731375632
  C         9.8337157847        8.7340914860        8.1187009487
  C        10.2515330092       10.1651716939        8.6084536901
  N         9.2993849687       10.5833021513        9.8875846571
  C         8.7588305599       12.0107093942        9.7847980907
  O        11.5650842501        9.7034215781       11.1157799995
  O        12.1705783792        6.8540655950       10.3007745095
  C        10.2314107281        6.3086630566        8.2314402797
  O         8.9582332152        5.8532134886        8.3221426724
  O         8.8564693211        8.5142991030        7.3467190090
  O        13.9558914254        8.6140189347       11.2579173658
  O        14.5412627363        7.9401801038        6.3667043554
  O        16.3380338625        8.4687293416       10.1701632115
  O        18.6578977555        9.0534578870        9.3312739378
  N        11.0901324746        5.4170708107        7.7413495555
  C         8.3253913771        9.5720188331       10.4912424072
  H        16.6419527935       10.4958278851        4.8159109895
  H        19.1910102448       10.6625485235        5.1317195233
  H         9.8547370922       10.8378502201        7.8075233979
  H        15.0790111252        7.6460544635        5.6518662473
  H        14.5483404840       11.0354819629        7.7507769937
  H        12.2067177642       10.9462799992        6.8700743910
  H        12.1688615666        9.2131399796        7.0642237872
  H        17.9005152714        8.7035985192        9.8828080122
  H        14.9235387481        8.4937413052       11.1869027630
  H         8.7628574591        8.5568648353       10.4384586719
  H         8.1670015066        9.7698326781       11.5237287285
  H         7.4232997385        9.4528318819        9.8460058364
  H         9.5534008842       12.6952422010        9.6500124664
  H         8.1657704929       12.1543127730        8.8768477210
  H         8.1092969238       12.1934940421       10.6354819890
  H        10.8099104572        4.4535049793        7.4334655264
  H        12.1445656086        5.6522519482        7.6093144288
  H        11.9702445397        9.1829975667       11.8297481767
  H        11.8737106289       11.2571616759        9.3520320868
  C        14.1918564038       10.0598856874        5.1591479183
  H        20.0433153696       10.0596550146        7.3549394522
  H         8.3966561622        6.6068170955        8.0373923750
  H        14.7510519558        9.8141171736        4.2971056325
  H        13.1845819325        9.7658914092        4.9628335694
  H        14.2280336553       11.1292406826        5.2070896663
  H        10.0160890095       10.7007933677       10.6516845361
      57
 i =     1222, time =      611.000, E =      -287.9459003518
  C        17.1010708434       10.1101072287        5.7192958167
  C        16.2086968792        9.6474599181        6.6508339872
  C        16.6940250252        9.2466014465        7.9443674994
  C        18.1073602444        9.4047586178        8.1230809499
  C        18.9682543097        9.9538693080        7.1680078516
  C        18.4842429530       10.2643953634        5.8880471762
  C        15.8691884338        8.9107346611        9.0774336158
  C        14.4358615253        9.2287343855        9.0313917626
  C        14.0386907817       10.0155409181        7.7319116384
  C        14.7093817473        9.3834423429        6.4398297234
  C        13.6146412779        9.0298392571       10.0528498113
  C        12.1093661998        9.1962013218        9.9108855435
  C        11.7116425383       10.2590718003        8.8997074905
  C        12.5156685990       10.1032129529        7.5826030619
  C        11.6430473934        7.7861063086        9.6311396843
  C        10.5680348553        7.6143431052        8.6776003486
  C         9.8366610893        8.7311765016        8.1177977006
  C        10.2491513576       10.1661651651        8.6103945262
  N         9.3002121608       10.5817450581        9.8870321606
  C         8.7568571771       12.0093164483        9.7821371297
  O        11.5662691169        9.7053244575       11.1186220153
  O        12.1751122028        6.8535965780       10.2964223511
  C        10.2299980389        6.3065812517        8.2312974618
  O         8.9576768504        5.8546722036        8.3131865950
  O         8.8571745512        8.5177373886        7.3471831549
  O        13.9570107698        8.6173787586       11.2580304080
  O        14.5386185781        7.9401840598        6.3661709634
  O        16.3390458080        8.4679003044       10.1721108327
  O        18.6560672861        9.0506728230        9.3301110411
  N        11.0910368537        5.4154131353        7.7461470943
  C         8.3298398136        9.5704398568       10.4927501225
  H        16.6487972830       10.4892556988        4.8010603924
  H        19.1754248314       10.6536498167        5.1328868701
  H         9.8444374066       10.8462770713        7.8025054169
  H        15.0807691768        7.6397929013        5.6502722626
  H        14.5591904505       11.0408645851        7.7520620686
  H        12.2075517314       10.9316581539        6.8698989190
  H        12.1556748353        9.2194333178        7.0683513586
  H        17.9138161981        8.7124957731        9.8677219792
  H        14.9153870533        8.4940497826       11.1972987517
  H         8.7724570393        8.5530066140       10.4338753587
  H         8.1632918432        9.7779315732       11.5302898351
  H         7.4215840086        9.4658004478        9.8446645883
  H         9.5508551793       12.7008600382        9.6450463057
  H         8.1693570923       12.1575723340        8.8746400855
  H         8.0976101632       12.1928240309       10.6301615136
  H        10.8328930811        4.4548334203        7.4426625962
  H        12.1443342436        5.6342208607        7.6334142928
  H        11.9700736746        9.1906524674       11.8271126313
  H        11.8711047483       11.2610585946        9.3564065119
  C        14.1927037291       10.0588916037        5.1612135535
  H        20.0335891520       10.0599598403        7.3458597861
  H         8.3989739992        6.6199378410        8.0262157844
  H        14.7510078994        9.8057406705        4.2769175804
  H        13.1642201046        9.7609294830        4.9598875155
  H        14.2404112163       11.1384164565        5.2117855913
  H        10.0079394007       10.6959818127       10.6477816020
      57
 i =     1223, time =      611.500, E =      -287.9467981359
  C        17.0995100468       10.1121309812        5.7203798591
  C        16.2088729016        9.6481463861        6.6505464359
  C        16.6962981537        9.2445320214        7.9407698522
  C        18.1066607995        9.4023846603        8.1212056768
  C        18.9673787153        9.9565728271        7.1702634656
  C        18.4839035734       10.2674299902        5.8879271966
  C        15.8705589333        8.9078935717        9.0742315232
  C        14.4370877907        9.2283683897        9.0310074954
  C        14.0382224935       10.0153584699        7.7298473136
  C        14.7077224552        9.3872153465        6.4377921169
  C        13.6142884804        9.0307673491       10.0512316879
  C        12.1077344201        9.1963411595        9.9116487382
  C        11.7164898365       10.2586165971        8.8991794455
  C        12.5167822025       10.1045815446        7.5847437947
  C        11.6399335895        7.7854861535        9.6310377821
  C        10.5633831105        7.6150497398        8.6818744091
  C         9.8394079294        8.7280463445        8.1170640254
  C        10.2462201844       10.1670396476        8.6120684181
  N         9.3012095912       10.5803325436        9.8866257837
  C         8.7546802422       12.0076712689        9.7793378848
  O        11.5673346025        9.7072168245       11.1215469018
  O        12.1795025299        6.8532414058       10.2919514321
  C        10.2284944507        6.3041782664        8.2312262372
  O         8.9571880084        5.8561708156        8.3041366218
  O         8.8579469127        8.5213236484        7.3477057927
  O        13.9579769926        8.6207124184       11.2582463572
  O        14.5358061964        7.9403122417        6.3658450356
  O        16.3400841659        8.4670453991       10.1740815744
  O        18.6543805846        9.0480238210        9.3287294210
  N        11.0922958068        5.4137851753        7.7508481761
  C         8.3342326716        9.5686450579       10.4937735972
  H        16.6561717892       10.4821467863        4.7859747627
  H        19.1589073653       10.6446187638        5.1341589598
  H         9.8359414488       10.8536125817        7.7992159329
  H        15.0843439300        7.6325993870        5.6463891736
  H        14.5676481023       11.0435963691        7.7540260337
  H        12.2094631609       10.9158170337        6.8715842161
  H        12.1426346921        9.2242991741        7.0722479371
  H        17.9253482587        8.7201998782        9.8545848095
  H        14.9114364132        8.4934133857       11.2080401368
  H         8.7825658302        8.5505277801       10.4295908133
  H         8.1587631752        9.7872798038       11.5381993455
  H         7.4209131197        9.4800668997        9.8450300092
  H         9.5510332800       12.7079669335        9.6413754614
  H         8.1720154738       12.1595442637        8.8719938791
  H         8.0866172397       12.1926216067       10.6255443254
  H        10.8550543347        4.4581454365        7.4528475785
  H        12.1389254612        5.6160335876        7.6585494166
  H        11.9703299917        9.1976143042       11.8262337934
  H        11.8695717618       11.2639289033        9.3604491889
  C        14.1934487517       10.0578508156        5.1633438933
  H        20.0239015793       10.0600143395        7.3379277044
  H         8.4010668411        6.6334108294        8.0156172260
  H        14.7522187391        9.7962706141        4.2558189863
  H        13.1434708695        9.7559677928        4.9570506339
  H        14.2525135863       11.1489066358        5.2170226342
  H        10.0000212668       10.6898748338       10.6431737424
      57
 i =     1224, time =      612.000, E =      -287.9459234090
  C        17.0978098929       10.1143553577        5.7210198386
  C        16.2089876589        9.6486420323        6.6505825858
  C        16.6988150712        9.2425974487        7.9369495635
  C        18.1060058602        9.3999020262        8.1197131225
  C        18.9664912342        9.9592635265        7.1721998846
  C        18.4834783207       10.2703902758        5.8882441730
  C        15.8717152159        8.9050884588        9.0711723733
  C        14.4386793270        9.2282493965        9.0299255619
  C        14.0378119786       10.0151066007        7.7278250215
  C        14.7062472474        9.3911061933        6.4357078447
  C        13.6136442882        9.0317909485       10.0496671185
  C        12.1062975058        9.1966909418        9.9124271878
  C        11.7214329357       10.2583324466        8.8985968059
  C        12.5177629782       10.1061819525        7.5867611068
  C        11.6368373176        7.7844778614        9.6310632582
  C        10.5589408347        7.6159802857        8.6859963509
  C         9.8419656145        8.7247073769        8.1165009810
  C        10.2427267376       10.1678258580        8.6134641599
  N         9.3023565488       10.5790486510        9.8863214551
  C         8.7523072843       12.0057959850        9.7763911636
  O        11.5682747538        9.7091470714       11.1245482799
  O        12.1837999597        6.8529937769       10.2873067557
  C        10.2268866036        6.3014364642        8.2312463109
  O         8.9567265735        5.8577664945        8.2948574995
  O         8.8587932909        8.5250820666        7.3482837375
  O        13.9587645199        8.6240664165       11.2585676038
  O        14.5328187586        7.9405490646        6.3656695802
  O        16.3411497396        8.4661641994       10.1760627433
  O        18.6529155237        9.0455163658        9.3270347275
  N        11.0939137527        5.4122004032        7.7555469863
  C         8.3385934361        9.5666266013       10.4943779807
  H        16.6642419406       10.4742667798        4.7710284395
  H        19.1421188166       10.6358111719        5.1347645668
  H         9.8293718884       10.8595455106        7.7979843415
  H        15.0891324190        7.6248119152        5.6410395705
  H        14.5735755067       11.0434480413        7.7566465940
  H        12.2122848311       10.8992935132        6.8747523136
  H        12.1297892469        9.2277304525        7.0760089701
  H        17.9337099931        8.7260175256        9.8445309510
  H        14.9120734802        8.4918105093       11.2191095713
  H         8.7930530395        8.5496054446       10.4256514940
  H         8.1536148240        9.7976922758       11.5467115387
  H         7.4214878636        9.4955884751        9.8472239258
  H         9.5534389283       12.7161805397        9.6390941615
  H         8.1736859510       12.1601811540        8.8686857135
  H         8.0764120192       12.1928074984       10.6213502428
  H        10.8761170354        4.4625406737        7.4638683794
  H        12.1290748022        5.5979194512        7.6849388869
  H        11.9713294683        9.2035950218       11.8276017027
  H        11.8691178551       11.2655707548        9.3641011038
  C        14.1940440949       10.0567692191        5.1654147769
  H        20.0150133309       10.0599023165        7.3312864436
  H         8.4033517534        6.6468683195        8.0056395025
  H        14.7538220495        9.7860425167        4.2350143286
  H        13.1236544816        9.7514955225        4.9546213069
  H        14.2643623745       11.1598374576        5.2226869250
  H         9.9928319265       10.6826260029       10.6383460120
      57
 i =     1225, time =      612.500, E =      -287.9440841741
  C        17.0960032795       10.1167627215        5.7211689040
  C        16.2090264180        9.6489479089        6.6509211744
  C        16.7015226906        9.2408097028        7.9329711019
  C        18.1054201759        9.3973510047        8.1186080229
  C        18.9655376703        9.9619081032        7.1737642593
  C        18.4828862213       10.2731999453        5.8890717823
  C        15.8726579030        8.9023412087        9.0683336537
  C        14.4406082104        9.2283733755        9.0281567378
  C        14.0374783880       10.0147962409        7.7258778298
  C        14.7049861290        9.3950277190        6.4336122582
  C        13.6127406949        9.0328893327       10.0481862245
  C        12.1050805014        9.1972408840        9.9132179806
  C        11.7263626880       10.2582526635        8.8979863090
  C        12.5186055959       10.1079218314        7.5886589209
  C        11.6338127853        7.7831086768        9.6312263501
  C        10.5547691690        7.6170774959        8.6899061739
  C         9.8442825303        8.7212460049        8.1161232743
  C        10.2387446874       10.1685259337        8.6145477105
  N         9.3036041319       10.5779079234        9.8860803288
  C         8.7498104673       12.0037643657        9.7733527725
  O        11.5690662287        9.7111085359       11.1275624587
  O        12.1879475513        6.8528524432       10.2825468321
  C        10.2252003049        6.2984054631        8.2313738966
  O         8.9562677007        5.8594756314        8.2854396346
  O         8.8596991351        8.5289444371        7.3488999929
  O        13.9593593213        8.6274029869       11.2589880017
  O        14.5297229062        7.9408702607        6.3655854307
  O        16.3422201660        8.4652754474       10.1779992263
  O        18.6517735328        9.0432104674        9.3249831013
  N        11.0958304798        5.4107160747        7.7602299141
  C         8.3428452161        9.5644359180       10.4946216485
  H        16.6729446674       10.4656028346        4.7568912559
  H        19.1261292320       10.6277903553        5.1338834567
  H         9.8249405935       10.8637313941        7.7990411203
  H        15.0943169061        7.6170192475        5.6352928902
  H        14.5767600882       11.0403351768        7.7598428212
  H        12.2157392769       10.8831251363        6.8788375245
  H        12.1175238192        9.2297123019        7.0796812148
  H        17.9374796914        8.7292286801        9.8387664209
  H        14.9171903520        8.4893251985       11.2302150787
  H         8.8035718034        8.5503571064       10.4221943954
  H         8.1481868959        9.8087165621       11.5548387733
  H         7.4233956823        9.5119374996        9.8512411526
  H         9.5573994480       12.7248191153        9.6383565564
  H         8.1743077396       12.1594204104        8.8646181195
  H         8.0673305814       12.1932971463       10.6174113905
  H        10.8952960568        4.4668940351        7.4752723420
  H        12.1160958437        5.5805986501        7.7121717312
  H        11.9732604901        9.2083033675       11.8314742937
  H        11.8697701240       11.2658085061        9.3672407663
  C        14.1944397664       10.0556860859        5.1672681171
  H        20.0078604924       10.0597036850        7.3262212666
  H         8.4061359504        6.6596831966        7.9965440120
  H        14.7550395694        9.7756037752        4.2160720850
  H        13.1063191217        9.7480183219        4.9529075004
  H        14.2756862532       11.1701097265        5.2285277133
  H         9.9870733777       10.6745607142       10.6339351712
      57
 i =     1226, time =      613.000, E =      -287.9423919731
  C        17.0941032218       10.1193548179        5.7208040172
  C        16.2089791762        9.6490752792        6.6515328819
  C        16.7043946359        9.2391543482        7.9288597527
  C        18.1049214425        9.3947429565        8.1178731288
  C        18.9644660596        9.9645058870        7.1749386530
  C        18.4820504063       10.2758262798        5.8904725238
  C        15.8734030985        8.8996436135        9.0657428984
  C        14.4428576844        9.2287302471        9.0257131344
  C        14.0372277917       10.0144234425        7.7240119858
  C        14.7039483960        9.3989405741        6.4315166700
  C        13.6116119494        9.0340545808       10.0467952451
  C        12.1040875260        9.1979824322        9.9140276471
  C        11.7312300708       10.2583971258        8.8973654104
  C        12.5193196035       10.1097137983        7.5904713831
  C        11.6308752027        7.7814015798        9.6315342549
  C        10.5508703388        7.6182897620        8.6935997511
  C         9.8463424374        8.7177100516        8.1159354150
  C        10.2343164949       10.1691433304        8.6153174353
  N         9.3049186922       10.5769074257        9.8858609748
  C         8.7472375365       12.0016315500        9.7702379369
  O        11.5697068375        9.7131065082       11.1305799351
  O        12.1919392498        6.8528105479       10.2776768859
  C        10.2234425505        6.2951090092        8.2316205980
  O         8.9557862887        5.8613276785        8.2758661326
  O         8.8606581448        8.5328843926        7.3495446912
  O        13.9597899321        8.6307208867       11.2595039521
  O        14.5265540316        7.9412541710        6.3655328828
  O        16.3432882782        8.4643853912       10.1798660446
  O        18.6509999541        9.0411174621        9.3225417694
  N        11.0979723074        5.4093683614        7.7649409173
  C         8.3469705664        9.5621124481       10.4945774186
  H        16.6822626435       10.4560987721        4.7439546242
  H        19.1117112618       10.6209457431        5.1307950986
  H         9.8226766500       10.8660345628        7.8024373565
  H        15.0991437363        7.6097131022        5.6301297087
  H        14.5771764374       11.0343600954        7.7635611998
  H        12.2195388528       10.8682119022        6.8832066672
  H        12.1060805980        9.2303583706        7.0833886229
  H        17.9359350353        8.7294883408        9.8378838287
  H        14.9261435536        8.4861092215       11.2411775675
  H         8.8139404403        8.5527724768       10.4192931990
  H         8.1427649370        9.8200161935       11.5617487445
  H         7.4266089730        9.5288504148        9.8569986701
  H         9.5622004251       12.7332553557        9.6392520710
  H         8.1739018810       12.1572303531        8.8597243169
  H         8.0595490534       12.1940054734       10.6135315974
  H        10.9121130053        4.4701049757        7.4867251815
  H        12.1015870470        5.5646006488        7.7401778941
  H        11.9761722445        9.2117180183       11.8378305744
  H        11.8715401663       11.2645840031        9.3698286741
  C        14.1946068986       10.0546313665        5.1687957611
  H        20.0031111436       10.0594834884        7.3228800489
  H         8.4096738309        6.6714854878        7.9884286718
  H        14.7552726126        9.7653264620        4.2000701016
  H        13.0924623699        9.7458774036        4.9521238740
  H        14.2863640161       11.1788692236        5.2343651706
  H         9.9833154024       10.6659167156       10.6304902968
      57
 i =     1227, time =      613.500, E =      -287.9416646573
  C        17.0920994770       10.1221579714        5.7199093526
  C        16.2088377752        9.6490387071        6.6523906970
  C        16.7074362344        9.2375964132        7.9245980561
  C        18.1045228612        9.3920588042        8.1174843844
  C        18.9632320280        9.9670867420        7.1757264934
  C        18.4809004664       10.2782776703        5.8925055634
  C        15.8739742012        8.8969609094        9.0633863843
  C        14.4454334859        9.2293123166        9.0225844287
  C        14.0370560880       10.0139675218        7.7222103771
  C        14.7031308717        9.4028521490        6.4294089727
  C        13.6102852625        9.0352936787       10.0454804556
  C        12.1033102031        9.1989151672        9.9148722927
  C        11.7360433506       10.2587795489        8.8967415688
  C        12.5199234825       10.1114845870        7.5922556367
  C        11.6280049087        7.7793629051        9.6319961470
  C        10.5471994593        7.6195769296        8.6971200580
  C         9.8481548398        8.7141067710        8.1159385411
  C        10.2294378185       10.1696795325        8.6157926258
  N         9.3062892411       10.5760333016        9.8856267305
  C         8.7446045513       11.9994249276        9.7670191525
  O        11.5702103299        9.7151581443       11.1336449418
  O        12.1958141667        6.8528596958       10.2726446229
  C        10.2216020010        6.2915352306        8.2319967052
  O         8.9552563354        5.8633656665        8.2660108254
  O         8.8616737881        8.5369204388        7.3502165682
  O        13.9601136562        8.6340538855       11.2601185139
  O        14.5233081290        7.9416875370        6.3654607055
  O        16.3443619529        8.4634879189       10.1816657024
  O        18.6505819744        9.0392026806        9.3196876576
  N        11.1002635997        5.4081690385        7.7697740280
  C         8.3510061968        9.5596775686       10.4943151365
  H        16.6922411932       10.4456322780        4.7323584722
  H        19.0992864350       10.6154769646        5.1249390467
  H         9.8225066433       10.8664624749        7.8081270696
  H        15.1030077823        7.6032475060        5.6263378811
  H        14.5748878027       11.0257080136        7.7677959402
  H        12.2234217214       10.8552938063        6.8872259026
  H        12.0955786707        9.2298413023        7.0873140159
  H        17.9291131636        8.7268214394        9.8418549591
  H        14.9380182632        8.4823425860       11.2519165179
  H         8.8241392457        8.5567710039       10.4169757124
  H         8.1375629021        9.8313994570       11.5667966194
  H         7.4310336147        9.5462526780        9.8644013777
  H         9.5671948336       12.7409764982        9.6418503995
  H         8.1725335784       12.1535592446        8.8539473602
  H         8.0531186487       12.1948595671       10.6095059689
  H        10.9263476163        4.4712278627        7.4980604679
  H        12.0872697623        5.5502754296        7.7692719191
  H        11.9800003463        9.2140434163       11.8464490074
  H        11.8744625897       11.2619091408        9.3718890345
  C        14.1945285812       10.0536230243        5.1699306355
  H        20.0011497694       10.0592825689        7.3213236312
  H         8.4141685361        6.6821489943        7.9812568248
  H        14.7540817285        9.7554006797        4.1876650432
  H        13.0826469741        9.7452987241        4.9524237186
  H        14.2964042639       11.1855078641        5.2400961759
  H         9.9819896379       10.6568084393       10.6284217256
      57
 i =     1228, time =      614.000, E =      -287.9423282900
  C        17.0900162846       10.1251429441        5.7184932977
  C        16.2085981978        9.6488537932        6.6534490876
  C        16.7105964991        9.2361292962        7.9202508612
  C        18.1042465679        9.3893283977        8.1174292639
  C        18.9618377985        9.9696332688        7.1761219048
  C        18.4794073090       10.2805296331        5.8951689321
  C        15.8743818346        8.8943123596        9.0612858512
  C        14.4482928976        9.2301012284        9.0188180830
  C        14.0369556005       10.0134029473        7.7204878505
  C        14.7025469424        9.4066986566        6.4273169485
  C        13.6088156893        9.0365929425       10.0442488584
  C        12.1027555653        9.2000226350        9.9157525965
  C        11.7407221414       10.2594008311        8.8961310731
  C        12.5204228255       10.1131284543        7.5940333192
  C        11.6252348207        7.7770372336        9.6326122582
  C        10.5437796564        7.6208733138        8.7004479540
  C         9.8496950069        8.7105099950        8.1161338121
  C        10.2241953787       10.1701161085        8.6159936671
  N         9.3076916388       10.5752901993        9.8853572304
  C         8.7419712472       11.9972055967        9.7637211330
  O        11.5705870761        9.7172339189       11.1367612391
  O        12.1995399205        6.8529898666       10.2674868564
  C        10.2197017983        6.2877394404        8.2325024854
  O         8.9546655549        5.8655882299        8.2559264737
  O         8.8627305214        8.5409984781        7.3509035659
  O        13.9603940545        8.6373721165       11.2608256294
  O        14.5200343592        7.9421551312        6.3653312572
  O        16.3454322620        8.4625917243       10.1833718561
  O        18.6504699950        9.0374472393        9.3164843914
  N        11.1025699707        5.4071369837        7.7747246842
  C         8.3549198958        9.5572044194       10.4939021759
  H        16.7027017293       10.4343091730        4.7223601786
  H        19.0892644193       10.6115496864        5.1161398981
  H         9.8243027586       10.8651168916        7.8158404899
  H        15.1053597401        7.5980224191        5.6246033227
  H        14.5700634516       11.0148575089        7.7724737272
  H        12.2270625995       10.8453130052        6.8901953469
  H        12.0863410825        9.2283672968        7.0915713985
  H        17.9178804294        8.7216231337        9.8500240115
  H        14.9515065619        8.4783128919       11.2621179894
  H         8.8339997027        8.5621160396       10.4153046895
  H         8.1328766914        9.8424879746       11.5693674677
  H         7.4364059831        9.5637497643        9.8731576547
  H         9.5716989969       12.7473753208        9.6461504845
  H         8.1703302317       12.1484159490        8.8473951620
  H         8.0481787259       12.1957776879       10.6052452108
  H        10.9375876394        4.4695298570        7.5089752740
  H        12.0752820260        5.5382186408        7.7993119311
  H        11.9844940758        9.2155830502       11.8567393002
  H        11.8785293758       11.2579178094        9.3734378927
  C        14.1941959569       10.0526958939        5.1706029914
  H        20.0021332288       10.0591207299        7.3216027647
  H         8.4196578563        6.6914453700        7.9750940711
  H        14.7511777844        9.7461426135        4.1795555223
  H        13.0774042589        9.7464546727        4.9539178286
  H        14.3056332697       11.1894358841        5.2455205267
  H         9.9834189263       10.6474848284       10.6280242775
      57
 i =     1229, time =      614.500, E =      -287.9445086921
  C        17.0878693354       10.1282841482        5.7165799693
  C        16.2082592426        9.6485395368        6.6546587878
  C        16.7138338024        9.2347378653        7.9158712798
  C        18.1041125145        9.3865713134        8.1176912413
  C        18.9603098742        9.9721393788        7.1761360849
  C        18.4775676080       10.2825854325        5.8984255474
  C        15.8746405578        8.8917098902        9.0594408633
  C        14.4513963506        9.2310765114        9.0144626611
  C        14.0369092697       10.0126910282        7.7188487767
  C        14.7022029973        9.4104342445        6.4252606691
  C        13.6072585744        9.0379443379       10.0430976883
  C        12.1024238616        9.2012896780        9.9166720628
  C        11.7452081703       10.2602527244        8.8955449053
  C        12.5208239067       10.1145583046        7.5958245404
  C        11.6225832426        7.7744678893        9.6333804695
  C        10.5406152694        7.6221168564        8.7035838556
  C         9.8509499552        8.7069790802        8.1165190451
  C        10.2186661137       10.1704280666        8.6159586434
  N         9.3091216510       10.5746790438        9.8850472029
  C         8.7393804536       11.9950172428        9.7603508228
  O        11.5708556547        9.7193063832       11.1399547955
  O        12.2031043895        6.8531882021       10.2622187413
  C        10.2177589250        6.2837686344        8.2331360758
  O         8.9540050853        5.8679903922        8.2456270626
  O         8.8638161394        8.5450829023        7.3515972186
  O        13.9606991686        8.6406588143       11.2616215650
  O        14.5167600901        7.9426499028        6.3651217759
  O        16.3464971053        8.4617003339       10.1849711844
  O        18.6505765999        9.0358082965        9.3130151906
  N        11.1047683257        5.4062627349        7.7797915032
  C         8.3587032374        9.5547623825       10.4933990714
  H        16.7134560419       10.4222437913        4.7140330331
  H        19.0816780665       10.6091255662        5.1046050799
  H         9.8278358610       10.8622470429        7.8251633057
  H        15.1058503398        7.5942944346        5.6253534177
  H        14.5629876017       11.0024427366        7.7775412506
  H        12.2301996483       10.8389746572        6.8915465991
  H        12.0786224335        9.2261675678        7.0962732541
  H        17.9036340466        8.7145429559        9.8612740888
  H        14.9653028950        8.4743109687       11.2714946509
  H         8.8434397322        8.5684813191       10.4143113762
  H         8.1289509836        9.8529859745       11.5690606456
  H         7.4423802123        9.5810193294        9.8829229605
  H         9.5751440707       12.7519767504        9.6520991492
  H         8.1674615928       12.1418200112        8.8402206762
  H         8.0447749879       12.1966880727       10.6006947782
  H        10.9456350227        4.4646926704        7.5193241427
  H        12.0675346070        5.5288509717        7.8303466696
  H        11.9893281577        9.2167545148       11.8679742832
  H        11.8837297456       11.2528327290        9.3745401067
  C        14.1936115329       10.0518756590        5.1707743349
  H        20.0058610802       10.0589920277        7.3236817892
  H         8.4260960508        6.6993097872        7.9699270730
  H        14.7464176088        9.7377601408        4.1761268999
  H        13.0769329844        9.7494225021        4.9566593006
  H        14.3139404534       11.1902983046        5.2504764302
  H         9.9876884516       10.6381275377       10.6293503835
      57
 i =     1230, time =      615.000, E =      -287.9480122321
  C        17.0856716632       10.1315521125        5.7142094433
  C        16.2078226210        9.6481171827        6.6559665366
  C        16.7171076308        9.2334045764        7.9115127721
  C        18.1041390627        9.3838055444        8.1182514600
  C        18.9586992252        9.9746010172        7.1757930477
  C        18.4754036903       10.2844655601        5.9022004037
  C        15.8747668107        8.8891661474        9.0578395695
  C        14.4547012901        9.2322150632        9.0095739930
  C        14.0368921804       10.0117820702        7.7172930868
  C        14.7021019423        9.4140186035        6.4232591378
  C        13.6056710814        9.0393420339       10.0420188104
  C        12.1023122017        9.2027004221        9.9176339955
  C        11.7494500281       10.2613183226        8.8949910315
  C        12.5211289640       10.1157092243        7.5976350091
  C        11.6200632148        7.7717013829        9.6342955033
  C        10.5377041921        7.6232466066        8.7065367584
  C         9.8519119807        8.7035696308        8.1170889504
  C        10.2129301471       10.1705820126        8.6157402792
  N         9.3105914901       10.5742001615        9.8847081613
  C         8.7368656118       11.9928909366        9.7569083681
  O        11.5710372630        9.7213478935       11.1432573768
  O        12.2065030131        6.8534391355       10.2568496249
  C        10.2157905497        6.2796720793        8.2338905289
  O         8.9532707186        5.8705599517        8.2351210855
  O         8.8649192584        8.5491447321        7.3522902062
  O        13.9610913086        8.6439009120       11.2625030934
  O        14.5135000227        7.9431721268        6.3648248159
  O        16.3475576837        8.4608154994       10.1864558733
  O        18.6508028227        9.0342366753        9.3093735706
  N        11.1067681638        5.4055124361        7.7849631627
  C         8.3623573435        9.5524217665       10.4928569589
  H        16.7242832047       10.4095825100        4.7073079779
  H        19.0762635905       10.6080072139        5.0909182702
  H         9.8327909424       10.8582386984        7.8355325925
  H        15.1043227285        7.5921933744        5.6287689364
  H        14.5540487923       10.9892554595        7.7829566467
  H        12.2326605052       10.8367029933        6.8909238495
  H        12.0726344568        9.2234765238        7.1015057337
  H        17.8879250465        8.7063153332        9.8743076282
  H        14.9782242790        8.4706130741       11.2797675826
  H         8.8524259834        8.5754631481       10.4140060736
  H         8.1259898570        9.8626524839       11.5656768679
  H         7.4485416111        9.5977626221        9.8933013698
  H         9.5770849819       12.7544305156        9.6595909579
  H         8.1641273737       12.1338092352        8.8326232012
  H         8.0428833834       12.1975286423       10.5958491781
  H        10.9504586972        4.4568621328        7.5290946890
  H        12.0653596186        5.5224160222        7.8625033572
  H        11.9941493895        9.2180060195       11.8793775497
  H        11.8900444933       11.2469573322        9.3752964501
  C        14.1927883337       10.0511813804        5.1704310175
  H        20.0118294795       10.0588714403        7.3274557574
  H         8.4333473130        6.7058005890        7.9656935980
  H        14.7397902777        9.7303870341        4.1775172937
  H        13.0811585641        9.7541985825        4.9606497613
  H        14.3212466860       11.1879477160        5.2548235992
  H         9.9946471526       10.6288797138       10.6322094136
      57
 i =     1231, time =      615.500, E =      -287.9522236399
  C        17.0834310806       10.1349191620        5.7114321999
  C        16.2072918959        9.6476088616        6.6573181964
  C        16.7203836900        9.2321084366        7.9072220752
  C        18.1043434010        9.3810439129        8.1190901769
  C        18.9570723720        9.9770185029        7.1751270986
  C        18.4729529091       10.2862056427        5.9063941187
  C        15.8747788845        8.8866905131        9.0564592680
  C        14.4581677361        9.2334935805        9.0042060107
  C        14.0368727657       10.0106158678        7.7158143143
  C        14.7022434016        9.4174218565        6.4213273879
  C        13.6041083283        9.0407841478       10.0409987699
  C        12.1024152085        9.2042410653        9.9186429202
  C        11.7534086198       10.2625752838        8.8944741330
  C        12.5213348036       10.1165463055        7.5994533398
  C        11.6176795507        7.7687823637        9.6353506232
  C        10.5350349892        7.6242056973        8.7093270885
  C         9.8525793860        8.7003287167        8.1178367236
  C        10.2070613325       10.1705367091        8.6154038698
  N         9.3121299722       10.5738524461        9.8843656793
  C         8.7344475134       11.9908413205        9.7533837227
  O        11.5711528360        9.7233365455       11.1467051860
  O        12.2097422356        6.8537248290       10.2513765421
  C        10.2138112142        6.2754939196        8.2347557872
  O         8.9524620126        5.8732860880        8.2243981493
  O         8.8660308617        8.5531672279        7.3529769114
  O        13.9616227984        8.6470940930       11.2634678731
  O        14.5102513837        7.9437303273        6.3644478766
  O        16.3486195216        8.4599363791       10.1878242999
  O        18.6510571977        9.0326830309        9.3056441351
  N        11.1085394659        5.4048317422        7.7902297838
  C         8.3658959052        9.5502477745       10.4923143288
  H        16.7349524352       10.3964777314        4.7019735141
  H        19.0725382866       10.6078861493        5.0759319467
  H         9.8387887750       10.8535961766        7.8462669043
  H        15.1008134899        7.5917167645        5.6347903687
  H        14.5437089932       10.9761970569        7.7886996065
  H        12.2343909071       10.8385835437        6.8882493122
  H        12.0685305043        9.2205084750        7.1073264034
  H        17.8721465305        8.6976182232        9.8878912471
  H        14.9893044441        8.4674573155       11.2866955099
  H         8.8609770691        8.5826161728       10.4143810744
  H         8.1241494610        9.8713198598       11.5592101366
  H         7.4544459848        9.6137299580        9.9038844496
  H         9.5772146272       12.7545210789        9.6684863727
  H         8.1605374380       12.1244271157        8.8248193744
  H         8.0424123879       12.1982490422       10.5907443880
  H        10.9521834608        4.4466045223        7.5384075456
  H        12.0691747117        5.5189460347        7.8959470685
  H        11.9986303849        9.2197585072       11.8902322786
  H        11.8974562763       11.2406495202        9.3758369323
  C        14.1917488594       10.0506246235        5.1695824327
  H        20.0193223335       10.0587232681        7.3327694373
  H         8.4412054339        6.7110981799        7.9622840290
  H        14.7313982309        9.7240729644        4.1836334615
  H        13.0897460374        9.7607110303        4.9658484418
  H        14.3275152929       11.1824346035        5.2584495170
  H        10.0039491300       10.6198404232       10.6362061565
      57
 i =     1232, time =      616.000, E =      -287.9561410646
  C        17.0811666009       10.1383365122        5.7083262457
  C        16.2066759151        9.6470403382        6.6586508552
  C        16.7236113069        9.2308352363        7.9030689782
  C        18.1047396524        9.3783145483        8.1201799668
  C        18.9555142248        9.9793777825        7.1741856971
  C        18.4702757646       10.2878382930        5.9108650711
  C        15.8746971204        8.8843061917        9.0552797876
  C        14.4617343507        9.2348802207        8.9984471682
  C        14.0368153197       10.0091336964        7.7144107483
  C        14.7026232340        9.4205996110        6.4194905156
  C        13.6026330480        9.0422624988       10.0400265110
  C        12.1027250631        9.2058892902        9.9196971706
  C        11.7570281496       10.2639890020        8.8940000685
  C        12.5214311052       10.1170596954        7.6012369709
  C        11.6154462905        7.7657737079        9.6365304044
  C        10.5326070683        7.6249351556        8.7119651746
  C         9.8529505623        8.6973177543        8.1187493182
  C        10.2011673539       10.1702450731        8.6150266370
  N         9.3137673097       10.5736354575        9.8840570543
  C         8.7321523505       11.9888811735        9.7497835873
  O        11.5712198758        9.7252441404       11.1503096178
  O        12.2128145766        6.8540229602       10.2458224428
  C        10.2118465258        6.2713028652        8.2357127242
  O         8.9515878560        5.8761416463        8.2135112632
  O         8.8671366286        8.5571168002        7.3536483846
  O        13.9623304651        8.6502197911       11.2645072973
  O        14.5070175974        7.9443372752        6.3640153789
  O        16.3496838509        8.4590664099       10.1890692887
  O        18.6512642119        9.0311133267        9.3019214269
  N        11.1101083919        5.4041590936        7.7955532116
  C         8.3693174160        9.5483132345       10.4917986321
  H        16.7451562747       10.3831732426        4.6977304937
  H        19.0699351779       10.6084042908        5.0607413094
  H         9.8453657897       10.8489489808        7.8565211582
  H        15.0955721450        7.5927367576        5.6430875646
  H        14.5325467122       10.9643216953        7.7947308318
  H        12.2354447346       10.8443499722        6.8837554682
  H        12.0664318065        9.2174652351        7.1137174846
  H        17.8574931969        8.6890645453        9.9008931364
  H        14.9977422578        8.4650560931       11.2920397344
  H         8.8690887865        8.5894341427       10.4154123749
  H         8.1235496445        9.8788350644       11.5498850661
  H         7.4596150176        9.6286075186        9.9142026303
  H         9.5753657036       12.7521661724        9.6785565082
  H         8.1569234667       12.1137884222        8.8170804341
  H         8.0432136600       12.1988051385       10.5854902251
  H        10.9510455989        4.4348573184        7.5474128136
  H        12.0783635426        5.5182978216        7.9305617171
  H        12.0024722008        9.2223501087       11.8998741489
  H        11.9058975408       11.2343439513        9.3763067700
  C        14.1905328355       10.0502143919        5.1682661031
  H        20.0274608248       10.0585116704        7.3393953181
  H         8.4493537116        6.7154510457        7.9595766289
  H        14.7215125742        9.7188263325        4.1941148749
  H        13.1020361662        9.7687762060        4.9721376827
  H        14.3327083594       11.1740369944        5.2612437086
  H        10.0150483950       10.6111398773       10.6407807136
      57
 i =     1233, time =      616.500, E =      -287.9587132587
  C        17.0788707685       10.1417928316        5.7049445119
  C        16.2059788884        9.6464312729        6.6599167688
  C        16.7267789649        9.2295565142        7.8990738605
  C        18.1053435361        9.3756149082        8.1215013417
  C        18.9540926953        9.9816899338        7.1730139937
  C        18.4674041754       10.2894167312        5.9155143535
  C        15.8745433796        8.8820084651        9.0542643393
  C        14.4653784152        9.2363576650        8.9923253153
  C        14.0366829245       10.0072624979        7.7130616513
  C        14.7032378856        9.4235487875        6.4177517002
  C        13.6012887802        9.0437870667       10.0390774577
  C        12.1032354710        9.2076415463        9.9208063277
  C        11.7603000098       10.2655375737        8.8935684511
  C        12.5214045711       10.1172733667        7.6029458715
  C        11.6133476785        7.7627060114        9.6378295581
  C        10.5303879893        7.6253888444        8.7144956835
  C         9.8530329315        8.6945590702        8.1198223749
  C        10.1952880063       10.1696549261        8.6146863417
  N         9.3155567677       10.5735441345        9.8838201899
  C         8.7299721595       11.9869877026        9.7460731141
  O        11.5712526297        9.7270703437       11.1541136014
  O        12.2157508096        6.8543117824       10.2401419265
  C        10.2099004721        6.2671201122        8.2367491166
  O         8.9506515282        5.8791300020        8.2023996663
  O         8.8682354016        8.5610098578        7.3543035892
  O        13.9632456801        8.6532985544       11.2656227368
  O        14.5037537181        7.9450196217        6.3635614320
  O        16.3507646689        8.4581989112       10.1901990051
  O        18.6513712193        9.0294834587        9.2982441760
  N        11.1115754140        5.4034233398        7.8009631355
  C         8.3726615792        9.5466604242       10.4913149886
  H        16.7546990188       10.3697719589        4.6941360655
  H        19.0678433634       10.6092090118        5.0462999349
  H         9.8521115520       10.8449260420        7.8655196005
  H        15.0889868416        7.5950048217        5.6531858407
  H        14.5210301176       10.9545463313        7.8010877007
  H        12.2359900655       10.8534921129        6.8778883723
  H        12.0663705621        9.2144737294        7.1206860298
  H        17.8446673935        8.6810367899        9.9125549869
  H        15.0030731941        8.4635434172       11.2956796056
  H         8.8768588310        8.5955047067       10.4170753471
  H         8.1242504577        9.8852017743       11.5380184494
  H         7.4636732917        9.6422791806        9.9239298996
  H         9.5715008214       12.7473994245        9.6896507012
  H         8.1534648551       12.1019099902        8.8095812780
  H         8.0450918334       12.1991686209       10.5801769947
  H        10.9473633138        4.4225932722        7.5564032820
  H        12.0915467898        5.5201558377        7.9664715337
  H        12.0054972383        9.2260461321       11.9079103479
  H        11.9153827738       11.2284166740        9.3768616289
  C        14.1891790206       10.0499499813        5.1665303163
  H        20.0354342388       10.0582054810        7.3471488546
  H         8.4575166856        6.7192412193        7.9573926090
  H        14.7104221919        9.7145080819        4.2084643992
  H        13.1172040977        9.7782201898        4.9794201187
  H        14.3368868274       11.1631390630        5.2631534651
  H        10.0274405894       10.6027984303       10.6453615300
      57
 i =     1234, time =      617.000, E =      -287.9591942348
  C        17.0765702415       10.1452242381        5.7013954288
  C        16.2052170402        9.6458099425        6.6610498923
  C        16.7298291098        9.2282642499        7.8953164796
  C        18.1061598238        9.3729847996        8.1230115039
  C        18.9528921689        9.9839278569        7.1716793398
  C        18.4644079249       10.2909677970        5.9201756421
  C        15.8743437599        8.8798271263        9.0533925165
  C        14.4690209627        9.2378861734        8.9859623340
  C        14.0364441954       10.0049655623        7.7117655444
  C        14.7040729026        9.4262237663        6.4161404550
  C        13.6001373900        9.0453460863       10.0381400820
  C        12.1039325461        9.2094687302        9.9219627390
  C        11.7631682503       10.2671760568        8.8931860998
  C        12.5212399737       10.1172264760        7.6045025385
  C        11.6113976982        7.7596573003        9.6392213094
  C        10.5283772912        7.6255168755        8.7169266964
  C         9.8528343861        8.6921143091        8.1210355339
  C        10.1895488982       10.1687244309        8.6144637694
  N         9.3175249253       10.5735735875        9.8836960255
  C         8.7279255097       11.9851550250        9.7422745165
  O        11.5712598514        9.7287926943       11.1580925268
  O        12.2185374617        6.8545625531       10.2343797665
  C        10.2080075044        6.2630303171        8.2378333645
  O         8.9496713616        5.8822021255        8.1911834606
  O         8.8693096261        8.5648069690        7.3549313908
  O        13.9643750615        8.6563067453       11.2667971999
  O        14.5004542000        7.9458005000        6.3631395820
  O        16.3518592478        8.4573406545       10.1912030517
  O        18.6513419230        9.0277807066        9.2946954387
  N        11.1130495328        5.4025690171        7.8064178330
  C         8.3759163282        9.5453477680       10.4908578853
  H        16.7632422561       10.3565807908        4.6907481703
  H        19.0657457706       10.6099766066        5.0337150341
  H         9.8585347163       10.8422040049        7.8723726972
  H        15.0817130460        7.5981294832        5.6642621250
  H        14.5097581648       10.9478497112        7.8077134232
  H        12.2362486671       10.8651709397        6.8713521800
  H        12.0683320152        9.2116584066        7.1280897563
  H        17.8342986821        8.6739227576        9.9221431609
  H        15.0049485101        8.4630325132       11.2974874662
  H         8.8842551464        8.6003702275       10.4193178001
  H         8.1262579277        9.8903903689       11.5242725910
  H         7.4662601359        9.6544349948        9.9326390739
  H         9.5657733292       12.7404449892        9.7014311213
  H         8.1503743338       12.0890009037        8.8025896756
  H         8.0477880620       12.1993108179       10.5750053192
  H        10.9415478600        4.4109860458        7.5655354839
  H        12.1066810942        5.5240907237        8.0030824803
  H        12.0075624990        9.2309519967       11.9139938306
  H        11.9257746770       11.2233177863        9.3776388739
  C        14.1877583152       10.0498326913        5.1644718912
  H        20.0423676264       10.0577901694        7.3557187742
  H         8.4652663167        6.7228462549        7.9555778205
  H        14.6987062248        9.7109564806        4.2257372875
  H        13.1339107224        9.7886568627        4.9874482978
  H        14.3400807127       11.1504586473        5.2641161530
  H        10.0404248644       10.5949630787       10.6493192657
      57
 i =     1235, time =      617.500, E =      -287.9575154068
  C        17.0742580689       10.1486169067        5.6977398313
  C        16.2043981002        9.6451948902        6.6620043837
  C        16.7327513676        9.2269338175        7.8918174784
  C        18.1071990355        9.3704271769        8.1246824111
  C        18.9519665425        9.9860941351        7.1702353604
  C        18.4613073267       10.2925361680        5.9247581389
  C        15.8741239437        8.8777584852        9.0526317244
  C        14.4726342160        9.2394471528        8.9793944918
  C        14.0360746237       10.0021984093        7.7105019076
  C        14.7051204877        9.4286235224        6.4146611509
  C        13.5992187045        9.0469504083       10.0371889813
  C        12.1048096874        9.2113675998        9.9231742066
  C        11.7656264266       10.2688845068        8.8928555363
  C        12.5209228049       10.1169727424        7.6058504485
  C        11.6095786178        7.7566626921        9.6406954290
  C        10.5265413493        7.6252798988        8.7193030037
  C         9.8523661962        8.6900024692        8.1223843203
  C        10.1839849453       10.1674132213        8.6144242250
  N         9.3197201536       10.5737159828        9.8837175430
  C         8.7259932221       11.9833388014        9.7383602468
  O        11.5712456362        9.7304203150       11.1622645037
  O        12.2212026700        6.8547483965       10.2285108764
  C        10.2061753571        6.2590576503        8.2389456818
  O         8.9486505803        5.8853406247        8.1798332973
  O         8.8703572229        8.5685271333        7.3555295357
  O        13.9657273015        8.6592665856       11.2680275415
  O        14.4970592972        7.9467179379        6.3628065425
  O        16.3529791406        8.4564866273       10.1920850553
  O        18.6511567318        9.0259745510        9.2912968841
  N        11.1146650117        5.4015402895        7.8119623991
  C         8.3791145670        9.5443981926       10.4903955851
  H        16.7706007963       10.3437058071        4.6870635861
  H        19.0631967954       10.6104566728        5.0237559753
  H         9.8643070796       10.8412975249        7.8764443123
  H        15.0744495955        7.6016615443        5.6754828332
  H        14.4990611320       10.9448613614        7.8146298086
  H        12.2364744681       10.8785777559        6.8648439779
  H        12.0722471960        9.2090463268        7.1358412179
  H        17.8266275274        8.6679001779        9.9292621221
  H        15.0032886619        8.4635689595       11.2974415450
  H         8.8913264678        8.6037432994       10.4221114662
  H         8.1295406311        9.8945285018       11.5093002135
  H         7.4671883334        9.6649695053        9.9401113394
  H         9.5584170300       12.7315807410        9.7137047805
  H         8.1477884794       12.0751160475        8.7962325628
  H         8.0510451153       12.1992108344       10.5701177562
  H        10.9339712183        4.4009328140        7.5750635640
  H        12.1218227993        5.5296631568        8.0401878759
  H        12.0086554428        9.2371160057       11.9180712555
  H        11.9370559726       11.2193612657        9.3787562697
  C        14.1863327711       10.0498591812        5.1621859493
  H        20.0476157167       10.0572621310        7.3649036432
  H         8.4722881677        6.7267174821        7.9539474322
  H        14.6869108755        9.7078484918        4.2449459044
  H        13.1507607760        9.7997691320        4.9960432924
  H        14.3424157524       11.1367179610        5.2641175447
  H        10.0535110518       10.5876661456       10.6521546571
      57
 i =     1236, time =      618.000, E =      -287.9542242334
  C        17.0719422181       10.1519347586        5.6940599170
  C        16.2035367446        9.6446075428        6.6627303928
  C        16.7355168134        9.2255518936        7.8886202363
  C        18.1084614831        9.3679652125        8.1264697062
  C        18.9513637131        9.9881724762        7.1687470714
  C        18.4581345590       10.2941498270        5.9291516746
  C        15.8739130330        8.8758125415        9.0519590469
  C        14.4761643850        9.2410114778        8.9727050893
  C        14.0355644954        9.9989622080        7.7092610964
  C        14.7063639549        9.4307314560        6.4133285517
  C        13.5985763206        9.0486005373       10.0362051583
  C        12.1058549020        9.2133226721        9.9244397032
  C        11.7676525409       10.2706365032        8.8925846072
  C        12.5204438224       10.1165717675        7.6069265667
  C        11.6078846683        7.7537790322        9.6422300512
  C        10.5248581113        7.6246436951        8.7216520214
  C         9.8516442804        8.6882545697        8.1238564325
  C        10.1786609915       10.1657064597        8.6146145327
  N         9.3221696927       10.5739611551        9.8839110003
  C         8.7241632041       11.9814969772        9.7343347895
  O        11.5712088303        9.7319561275       11.1666068554
  O        12.2237548807        6.8548389129       10.2225549660
  C        10.2044261324        6.2552533641        8.2400549000
  O         8.9475950353        5.8884960954        8.1683986582
  O         8.8713682488        8.5721659188        7.3560909172
  O        13.9672911528        8.6621807524       11.2692999447
  O        14.4935293429        7.9478065293        6.3626259928
  O        16.3541262071        8.4556386786       10.1928391411
  O        18.6508085787        9.0240507754        9.2880879526
  N        11.1165305294        5.4003008250        7.8176101963
  C         8.3822628662        9.5438287767       10.4898806550
  H        16.7765643284       10.3313246458        4.6826439256
  H        19.0598842501       10.6104643579        5.0171044576
  H         9.8691647282       10.8425379632        7.8772839210
  H        15.0680194496        7.6050787042        5.6858631485
  H        14.4891950182       10.9459304148        7.8217833480
  H        12.2369116332       10.8927986342        6.8590999241
  H        12.0779736761        9.2066263644        7.1437582313
  H        17.8218174281        8.6631197817        9.9335944696
  H        14.9982102639        8.4651497410       11.2955680598
  H         8.8980280492        8.6054173240       10.4254127593
  H         8.1340005101        9.8977766459       11.4939994658
  H         7.4663971979        9.6737026394        9.9461545606
  H         9.5498447194       12.7212595345        9.7261878623
  H         8.1458314956       12.0604201492        8.7906396534
  H         8.0545720267       12.1988467101       10.5656962549
  H        10.9250480379        4.3932375947        7.5851308930
  H        12.1351007422        5.5364001611        8.0772512003
  H        12.0088442654        9.2444359063       11.9202382284
  H        11.9491118228       11.2168109172        9.3802822257
  C        14.1849806354       10.0500263783        5.1598037783
  H        20.0506405369       10.0566373257        7.3744463675
  H         8.4782424491        6.7312616662        7.9523418090
  H        14.6757810232        9.7047795755        4.2647347978
  H        13.1660278782        9.8111156181        5.0049453568
  H        14.3440348350       11.1228718129        5.2631608813
  H        10.0661816362       10.5809997038       10.6534439636
      57
 i =     1237, time =      618.500, E =      -287.9504048140
  C        17.0696387863       10.1551305651        5.6904452002
  C        16.2026529954        9.6440697117        6.6631815768
  C        16.7380883800        9.2241140551        7.8857756626
  C        18.1099357589        9.3656336350        8.1283154125
  C        18.9511157874        9.9901354353        7.1672859929
  C        18.4549267533       10.2958230443        5.9332443895
  C        15.8737422366        8.8740053099        9.0513579141
  C        14.4795433826        9.2425437876        8.9660085733
  C        14.0349220819        9.9953096012        7.7080419799
  C        14.7077771934        9.4325269508        6.4121611262
  C        13.5982500308        9.0502897033       10.0351752318
  C        12.1070501792        9.2153104276        9.9257520584
  C        11.7692234500       10.2724047611        8.8923853685
  C        12.5198026382       10.1160857393        7.6076749220
  C        11.6063156199        7.7510744715        9.6437949047
  C        10.5233098474        7.6235858498        8.7239897342
  C         9.8506924322        8.6869012345        8.1254337050
  C        10.1736514497       10.1636240290        8.6150524135
  N         9.3248792972       10.5742953155        9.8842917913
  C         8.7224235674       11.9795872527        9.7302276474
  O        11.5711435426        9.7334023384       11.1710644390
  O        12.2261917903        6.8548033391       10.2165631754
  C        10.2027888993        6.2516818052        8.2411229006
  O         8.9465110001        5.8916052885        8.1569669141
  O         8.8723279242        8.5757073723        7.3566056780
  O        13.9690349572        8.6650417200       11.2705921093
  O        14.4898445773        7.9490926809        6.3626570946
  O        16.3552948088        8.4548031531       10.1934543953
  O        18.6503024559        9.0220076692        9.2851171275
  N        11.1187188578        5.3988364403        7.8233526274
  C         8.3853503925        9.5436409519       10.4892525947
  H        16.7809544422       10.3196356000        4.6771711084
  H        19.0556387187       10.6098908534        5.0142542420
  H         9.8729623033       10.8459659053        7.8747647943
  H        15.0632341351        7.6078599356        5.6944365403
  H        14.4802782192       10.9509866711        7.8290463343
  H        12.2377684836       10.9068990932        6.8548015589
  H        12.0852770150        9.2043387347        7.1515860459
  H        17.8199399771        8.6596865123        9.9349387468
  H        14.9900834724        8.4677048890       11.2919704383
  H         8.9042392592        8.6053212468       10.4291626127
  H         8.1394660002        9.9003453893       11.4794435709
  H         7.4639920700        9.6804375715        9.9506532566
  H         9.5406366648       12.7100995756        9.7385418957
  H         8.1445943417       12.0451640664        8.7859068472
  H         8.0580638489       12.1981952765       10.5619237398
  H        10.9152245588        4.3884988592        7.5957762870
  H        12.1449405509        5.5438136564        8.1135522291
  H        12.0082952466        9.2526617961       11.9207750273
  H        11.9617407972       11.2158209475        9.3822190240
  C        14.1837830473       10.0503288599        5.1574818224
  H        20.0510843725       10.0559513739        7.3840594250
  H         8.4828345321        6.7367877125        7.9506331362
  H        14.6661836138        9.7012660708        4.2834834163
  H        13.1778581698        9.8221916896        5.0138541835
  H        14.3451126873       11.1100307459        5.2612797916
  H        10.0779533581       10.5750850744       10.6528918854
      57
 i =     1238, time =      619.000, E =      -287.9473136135
  C        17.0673449247       10.1581841635        5.6869454743
  C        16.2017621392        9.6435963780        6.6633242684
  C        16.7404522309        9.2226093508        7.8833060885
  C        18.1116130692        9.3634507704        8.1301689071
  C        18.9512318516        9.9919683179        7.1659106456
  C        18.4516900496       10.2975743733        5.9369747522
  C        15.8736415475        8.8723370789        9.0508114829
  C        14.4827301434        9.2440208200        8.9593724632
  C        14.0341662263        9.9913055568        7.7068390153
  C        14.7093399357        9.4340082724        6.4111662953
  C        13.5982685174        9.0520227705       10.0340802155
  C        12.1083841171        9.2173216970        9.9271124331
  C        11.7703367698       10.2741823458        8.8922713837
  C        12.5190023238       10.1155698888        7.6080615138
  C        11.6048584316        7.7485949052        9.6453696904
  C        10.5218649712        7.6220880527        8.7263463537
  C         9.8495329000        8.6859532395        8.1271099903
  C        10.1689800991       10.1612019435        8.6157273693
  N         9.3278611115       10.5747043143        9.8848665793
  C         8.7207437213       11.9775489568        9.7260483173
  O        11.5710388654        9.7347771175       11.1756006890
  O        12.2285293068        6.8546124816       10.2105483117
  C        10.2012813475        6.2483766812        8.2421173963
  O         8.9453954124        5.8946379756        8.1455292329
  O         8.8732278797        8.5791658540        7.3570674912
  O        13.9709242609        8.6678640559       11.2718883003
  O        14.4859735870        7.9506017830        6.3629422888
  O        16.3564847449        8.4539813260       10.1939229202
  O        18.6496492744        9.0198333670        9.2824072597
  N        11.1212847177        5.3971411968        7.8292218470
  C         8.3883844348        9.5438167662       10.4884382468
  H        16.7836999472       10.3087143248        4.6704457909
  H        19.0503939575       10.6087017551        5.0154334639
  H         9.8757267640       10.8513274610        7.8691079980
  H        15.0606804631        7.6096120463        5.7005367828
  H        14.4721939108       10.9595685396        7.8362935570
  H        12.2392075212       10.9201404749        6.8524660017
  H        12.0939115509        9.2020549045        7.1590981604
  H        17.8209566590        8.6576175521        9.9332377608
  H        14.9794807385        8.4711151573       11.2867940428
  H         8.9098392253        8.6035361630       10.4333262766
  H         8.1457600396        9.9025063418       11.4666293226
  H         7.4602180508        9.6850579047        9.9536297493
  H         9.5314062072       12.6987327923        9.7505264269
  H         8.1441112370       12.0295102503        8.7820295271
  H         8.0612611491       12.1972244872       10.5589172654
  H        10.9048584904        4.3870121654        7.6070510602
  H        12.1502679698        5.5514966673        8.1486739853
  H        12.0072678086        9.2614935028       11.9201508084
  H        11.9747924870       11.2163967060        9.3845145453
  C        14.1827959605       10.0507595570        5.1553599405
  H        20.0488112610       10.0552507732        7.3935444056
  H         8.4859048028        6.7435186947        7.9487156989
  H        14.6589034679        9.6967566388        4.2996776836
  H        13.1846789147        9.8326169670        5.0225640052
  H        14.3458591104       11.0992205040        5.2585161703
  H        10.0885303749       10.5699983687       10.6503469996
      57
 i =     1239, time =      619.500, E =      -287.9459884651
  C        17.0650593628       10.1610733129        5.6836002922
  C        16.2008820494        9.6432005111        6.6631323428
  C        16.7425936661        9.2210329445        7.8812323967
  C        18.1134759892        9.3614397372        8.1319721925
  C        18.9517022699        9.9936515947        7.1646773897
  C        18.4484286589       10.2994119519        5.9402945369
  C        15.8736408113        8.8708093016        9.0503092337
  C        14.4856801761        9.2454179104        8.9528755396
  C        14.0333270424        9.9870500994        7.7056532579
  C        14.7110268420        9.4351742212        6.4103518577
  C        13.5986539529        9.0538012127       10.0329052746
  C        12.1098425880        9.2193445531        9.9285190660
  C        11.7709936713       10.2759666993        8.8922594301
  C        12.5180534974       10.1150732804        7.6080665721
  C        11.6035032447        7.7463880439        9.6469313788
  C        10.5204929538        7.6201428721        8.7287441321
  C         9.8481926750        8.6854160631        8.1288782155
  C        10.1646695445       10.1585047103        8.6166014957
  N         9.3311107594       10.5751717508        9.8856311404
  C         8.7190932312       11.9753242999        9.7218229385
  O        11.5708798923        9.7361000169       11.1801609956
  O        12.2307796997        6.8542396291       10.2045376581
  C        10.1999219357        6.2453747710        8.2430031571
  O         8.9442484344        5.8975748583        8.1340877971
  O         8.8740573174        8.5825474764        7.3574687977
  O        13.9729073396        8.6706588920       11.2731682233
  O        14.4819130977        7.9523429416        6.3634995617
  O        16.3576908358        8.4531768580       10.1942336464
  O        18.6488678197        9.0175229981        9.2799821770
  N        11.1242486299        5.3952290986        7.8352384549
  C         8.3913621302        9.5443264240       10.4873661329
  H        16.7847913186       10.2986254266        4.6624584584
  H        19.0442144633       10.6069355522        5.0206544293
  H         9.8775893486       10.8580962500        7.8608407959
  H        15.0606486789        7.6101169613        5.7038472885
  H        14.4647224277       10.9708838315        7.8433434084
  H        12.2413346420       10.9318833149        6.8524720138
  H        12.1035786794        9.1996111375        7.1660379142
  H        17.8247783140        8.6568895507        9.9285341589
  H        14.9672338317        8.4751952971       11.2802334490
  H         8.9146587302        8.6002690756       10.4378616613
  H         8.1526792042        9.9045307463       11.4565125384
  H         7.4554409519        9.6874606071        9.9551794271
  H         9.5228275840       12.6878526126        9.7618961031
  H         8.1443754019       12.0136575206        8.7789496810
  H         8.0639358945       12.1958944301       10.5567499057
  H        10.8942878011        4.3888184581        7.6189281719
  H        12.1504053034        5.5590698121        8.1821889596
  H        12.0061004248        9.2705351515       11.9189738476
  H        11.9880605603       11.2184185469        9.3870505377
  C        14.1820491044       10.0513051721        5.1535639204
  H        20.0438875536       10.0545968247        7.4027151373
  H         8.4874032127        6.7515043273        7.9465290076
  H        14.6546266279        9.6907375351        4.3119304749
  H        13.1853486412        9.8420938631        5.0309134771
  H        14.3464869892       11.0914010084        5.2549186933
  H        10.0977006653       10.5658261724       10.6457959581
      57
 i =     1240, time =      620.000, E =      -287.9468937832
  C        17.0627973872       10.1637561545        5.6804584580
  C        16.2000386113        9.6428945982        6.6625924745
  C        16.7444852853        9.2193971863        7.8795835493
  C        18.1154846817        9.3596393306        8.1336498634
  C        18.9524924214        9.9951520905        7.1636450022
  C        18.4451669132       10.3013205659        5.9431524153
  C        15.8737674369        8.8694337514        9.0498490872
  C        14.4883299153        9.2467009011        8.9466472638
  C        14.0324470025        9.9826977985        7.7044992132
  C        14.7127959804        9.4360192480        6.4097295225
  C        13.5994158724        9.0556108790       10.0316488566
  C        12.1113979832        9.2213511080        9.9299578391
  C        11.7711986557       10.2777464488        8.8923674435
  C        12.5169808985       10.1146394656        7.6076878473
  C        11.6022522484        7.7445138605        9.6484451426
  C        10.5191731737        7.6177708080        8.7311810112
  C         9.8467132060        8.6852896364        8.1307180290
  C        10.1607691776       10.1556384529        8.6176098616
  N         9.3345838159       10.5756757854        9.8865640118
  C         8.7174568857       11.9728799373        9.7176223886
  O        11.5706508478        9.7373819325       11.1846467036
  O        12.2329378508        6.8536661558       10.1986100993
  C        10.1987381691        6.2427316552        8.2437384231
  O         8.9430822968        5.9003881407        8.1227446575
  O         8.8747983252        8.5858237352        7.3577988626
  O        13.9749023404        8.6734163069       11.2743996177
  O        14.4777205658        7.9542926404        6.3643116000
  O        16.3588951078        8.4524006360       10.1943724939
  O        18.6479904627        9.0150952704        9.2778798639
  N        11.1275767287        5.3931477728        7.8413701829
  C         8.3942513516        9.5451269759       10.4859869736
  H        16.7842872949       10.2894869019        4.6534583980
  H        19.0373418326       10.6047182564        5.0296406590
  H         9.8787388794       10.8655000715        7.8507849774
  H        15.0630373404        7.6093830586        5.7044751878
  H        14.4576439968       10.9838294456        7.8499279978
  H        12.2441779748       10.9415432012        6.8550294919
  H        12.1138695741        9.1968449825        7.1720934322
  H        17.8312174770        8.6574309366        9.9210292033
  H        14.9545138796        8.4796651495       11.2725723547
  H         8.9184727558        8.5958610989       10.4426844045
  H         8.1599690838        9.9066342536       11.4499343089
  H         7.4501485726        9.6875696759        9.9554549269
  H         9.5156169720       12.6782179314        9.7723380059
  H         8.1453318428       11.9979383457        8.7765711462
  H         8.0658923365       12.1941689274       10.5554453325
  H        10.8838919006        4.3936734506        7.6312256388
  H        12.1450846399        5.5661358417        8.2134811038
  H        12.0051918888        9.2792699349       11.9179464019
  H        12.0011992431       11.2216336227        9.3896343164
  C        14.1815408799       10.0519392295        5.1521942817
  H        20.0366355346       10.0540674980        7.4113486677
  H         8.4873925215        6.7605537790        7.9440690906
  H        14.6538084732        9.6828884078        4.3191644057
  H        13.1794536086        9.8503977690        5.0387492873
  H        14.3471856883       11.0873720244        5.2505606701
  H        10.1052877517       10.5626816282       10.6394036046
      57
 i =     1241, time =      620.500, E =      -287.9496940573
  C        17.0605241223       10.1662529224        5.6774835836
  C        16.1992396957        9.6426803297        6.6616923215
  C        16.7461461172        9.2176836374        7.8783425755
  C        18.1176360101        9.3580473700        8.1351625171
  C        18.9535636016        9.9964704970        7.1628395447
  C        18.4418527388       10.3033175443        5.9455852560
  C        15.8740475298        8.8681901228        9.0494232410
  C        14.4906800140        9.2478659030        8.9406777185
  C        14.0315499491        9.9783172375        7.7033689146
  C        14.7146412922        9.4365617492        6.4092941245
  C        13.6005693813        9.0574754248       10.0302864546
  C        12.1130546486        9.2233574557        9.9314446146
  C        11.7709699285       10.2795519473        8.8926147060
  C        12.5157911711       10.1142903117        7.6069323511
  C        11.6010820394        7.7429837720        9.6499107425
  C        10.5178550988        7.6149542653        8.7337031718
  C         9.8451075355        8.6855601464        8.1326492606
  C        10.1572383920       10.1526577324        8.6186982310
  N         9.3382969330       10.5762043968        9.8876528299
  C         8.7157915787       11.9701434677        9.7134364498
  O        11.5703314564        9.7386608414       11.1890547482
  O        12.2350460097        6.8528676531       10.1927170266
  C        10.1977277437        6.2404399069        8.2442982079
  O         8.9418869627        5.9031211891        8.1113738431
  O         8.8754493545        8.5890349011        7.3580547748
  O        13.9768601098        8.6761884158       11.2755766740
  O        14.4733891290        7.9564514028        6.3653492366
  O        16.3601028581        8.4516471638       10.1943291935
  O        18.6470379000        9.0125220549        9.2760858794
  N        11.1312788993        5.3909171371        7.8477117831
  C         8.3970772595        9.5461885259       10.4842474927
  H        16.7823079297       10.2811967757        4.6436738436
  H        19.0299943541       10.6021994591        5.0420561313
  H         9.8794179006       10.8728409649        7.8396638662
  H        15.0674165323        7.6076254095        5.7029633970
  H        14.4505834826       10.9974937500        7.8559144059
  H        12.2477665391       10.9489134205        6.8602265430
  H        12.1245841934        9.1935435417        7.1771062045
  H        17.8401411125        8.6591203467        9.9108951641
  H        14.9424068232        8.4842910562       11.2639462421
  H         8.9211466245        8.5906329789       10.4478061038
  H         8.1675643395        9.9089945211       11.4472760376
  H         7.4447531563        9.6853735258        9.9546649739
  H         9.5102188354       12.6702766756        9.7817950945
  H         8.1469022777       11.9823421924        8.7746884590
  H         8.0670427883       12.1919698829       10.5549244966
  H        10.8737689600        4.4011687713        7.6439724748
  H        12.1343286067        5.5725016231        8.2427286357
  H        12.0049272758        9.2873742178       11.9177483196
  H        12.0141245467       11.2257705875        9.3920933389
  C        14.1812226228       10.0526402407        5.1512658719
  H        20.0274304591       10.0537375992        7.4194549398
  H         8.4860540512        6.7705054185        7.9413115032
  H        14.6565011083        9.6729687858        4.3210757695
  H        13.1673108173        9.8576458464        5.0461581106
  H        14.3481160400       11.0875012085        5.2454074545
  H        10.1113971107       10.5605955065       10.6313372714
      57
 i =     1242, time =      621.000, E =      -287.9533196828
  C        17.0582149297       10.1685699984        5.6746442234
  C        16.1984981372        9.6425588518        6.6604259129
  C        16.7475860022        9.2158842243        7.8774999766
  C        18.1199150205        9.3566725580        8.1364603669
  C        18.9548603038        9.9975980364        7.1622858031
  C        18.4384426249       10.3054046029        5.9476328896
  C        15.8745052157        8.8670660450        9.0490300565
  C        14.4927188984        9.2489026309        8.9349872071
  C        14.0306603042        9.9739959133        7.7022615498
  C        14.7165481494        9.4368142648        6.4090442860
  C        13.6021248104        9.0594096192       10.0288020157
  C        12.1148102545        9.2253708577        9.9329885698
  C        11.7703227491       10.2814062552        8.8930206922
  C        12.5144968544       10.1140371734        7.6058156903
  C        11.5999794014        7.7418174593        9.6513221233
  C        10.5164945396        7.6116893276        8.7363413624
  C         9.8433947106        8.6862131999        8.1346859360
  C        10.1540610812       10.1496305129        8.6198069934
  N         9.3422425962       10.5767431230        9.8888740317
  C         8.7140743880       11.9670660629        9.7092841696
  O        11.5699038872        9.7399644378       11.1933641391
  O        12.2371348913        6.8518240862       10.1868384236
  C        10.1968930569        6.2385069363        8.2446528501
  O         8.9406570921        5.9058071925        8.0999256828
  O         8.8760038303        8.5922022317        7.3582311857
  O        13.9787170846        8.6790140060       11.2766870640
  O        14.4689479868        7.9588014172        6.3665630169
  O        16.3613113634        8.4509152380       10.1940902780
  O        18.6460411793        9.0097896661        9.2745942182
  N        11.1353322804        5.3885783568        7.8543273981
  C         8.3998447885        9.5474843168       10.4821259006
  H        16.7789987513       10.2737039214        4.6334898085
  H        19.0225351754       10.5996016113        5.0573556907
  H         9.8798461727       10.8793898916        7.8282436222
  H        15.0731079745        7.6052027722        5.7001028934
  H        14.4432394132       11.0109371679        7.8611339705
  H        12.2520762995       10.9538592486        6.8680294233
  H        12.1354856889        9.1895308107        7.1809018462
  H        17.8513374017        8.6617911520        9.8984234149
  H        14.9321635411        8.4887951524       11.2545025523
  H         8.9225268329        8.5849473028       10.4532125464
  H         8.1754213017        9.9116707151       11.4486553372
  H         7.4396905207        9.6808722103        9.9530206999
  H         9.5069645133       12.6643956920        9.7901624241
  H         8.1489805276       11.9669298079        8.7730713573
  H         8.0673383526       12.1892143366       10.5550607791
  H        10.8640107375        4.4106893081        7.6571024029
  H        12.1184417901        5.5779791465        8.2700315013
  H        12.0056638516        9.2945296910       11.9189865881
  H        12.0266699981       11.2305111513        9.3942229570
  C        14.1810276530       10.0533803718        5.1507512120
  H        20.0168269961       10.0536955933        7.4270397094
  H         8.4836323660        6.7810450423        7.9382561874
  H        14.6624191293        9.6610303811        4.3178879901
  H        13.1498957152        9.8640235623        5.0532248569
  H        14.3493796211       11.0918602780        5.2394072073
  H        10.1161788203       10.5596216959       10.6218848908
      57
 i =     1243, time =      621.500, E =      -287.9564375778
  C        17.0558566944       10.1707018834        5.6719155058
  C        16.1978310399        9.6425293916        6.6587990730
  C        16.7488088155        9.2140024493        7.8770477486
  C        18.1222930416        9.3555310175        8.1374865316
  C        18.9563071544        9.9985194831        7.1620036322
  C        18.4349027555       10.3075664877        5.9493443277
  C        15.8751595635        8.8660556502        9.0486724778
  C        14.4944276693        9.2497958121        8.9296228946
  C        14.0298017433        9.9698360255        7.7011821931
  C        14.7184919217        9.4367879290        6.4089792688
  C        13.6040819801        9.0614184020       10.0271897381
  C        12.1166538578        9.2273894766        9.9345911796
  C        11.7692755032       10.2833221234        8.8936015978
  C        12.5131173028       10.1138772924        7.6043668239
  C        11.5989406350        7.7410371260        9.6526683185
  C        10.5150531277        7.6079925755        8.7391106883
  C         9.8416018859        8.6872279847        8.1368339275
  C        10.1512422092       10.1466351573        8.6208751654
  N         9.3463852473       10.5772748761        9.8901905256
  C         8.7123070504       11.9636306343        9.7052132046
  O        11.5693573300        9.7413070218       11.1975418341
  O        12.2392233389        6.8505233096       10.1809822034
  C        10.1962382504        6.2369505269        8.2447699914
  O         8.9393869822        5.9084673032        8.0884232410
  O         8.8764516941        8.5953292876        7.3583215988
  O        13.9804045290        8.6819154994       11.2777129517
  O        14.4644562432        7.9613082595        6.3678887743
  O        16.3625100520        8.4502074595       10.1936426468
  O        18.6450450724        9.0069024621        9.2734004564
  N        11.1396757417        5.3861938345        7.8612448876
  C         8.4025401976        9.5489890553       10.4796408666
  H        16.7745406719       10.2670031514        4.6234157471
  H        19.0154812136       10.5972246639        5.0747330383
  H         9.8802078829       10.8844454752        7.8172890588
  H        15.0792758801        7.6025599890        5.6968227536
  H        14.4354057678       11.0232406557        7.8654020968
  H        12.2570200458       10.9563553684        6.8782427489
  H        12.1463025580        9.1847011741        7.1833169880
  H        17.8644304185        8.6651958699        9.8840954461
  H        14.9250552280        8.4928820305       11.2444051906
  H         8.9224727637        8.5791960588       10.4588567912
  H         8.1835155947        9.9145893851       11.4538453772
  H         7.4353968200        9.6741172045        9.9507367423
  H         9.5059934009       12.6607927934        9.7972908004
  H         8.1514295387       11.9518320365        8.7714680994
  H         8.0667774115       12.1858247522       10.5556738846
  H        10.8546988920        4.4213967196        7.6704526256
  H        12.0980963629        5.5824007638        8.2954686695
  H        12.0076700306        9.3004836868       11.9220941136
  H        12.0385933792       11.2355046276        9.3958040377
  C        14.1808825570       10.0541305881        5.1505818177
  H        20.0055721177       10.0540397579        7.4341115712
  H         8.4804294149        6.7917328139        7.9349207596
  H        14.6709240373        9.6474429186        4.3103681718
  H        13.1287381774        9.8697511255        5.0600088679
  H        14.3510084321       11.1001423321        5.2325069411
  H        10.1198514491       10.5598184910       10.6114772201
      57
 i =     1244, time =      622.000, E =      -287.9579284336
  C        17.0534760709       10.1726109911        5.6693113646
  C        16.1972651955        9.6425877459        6.6568544728
  C        16.7498031788        9.2120757912        7.8769764151
  C        18.1247004873        9.3546533002        8.1381735283
  C        18.9577932818        9.9992078295        7.1620054062
  C        18.4312521130       10.3097462487        5.9507634822
  C        15.8760124863        8.8651688958        9.0483600726
  C        14.4957683508        9.2505181570        8.9247113302
  C        14.0290052299        9.9659934973        7.7001523011
  C        14.7204157080        9.4364985072        6.4090954330
  C        13.6064003750        9.0634728119       10.0254750584
  C        12.1185436670        9.2293798087        9.9362270784
  C        11.7678689510       10.2852771828        8.8943589824
  C        12.5116948735       10.1137912019        7.6026500681
  C        11.5979822591        7.7406674853        9.6539202100
  C        10.5135173925        7.6039512673        8.7419762513
  C         9.8397843339        8.6885588264        8.1390648016
  C        10.1488323357       10.1437892522        8.6218335445
  N         9.3506122566       10.5777745539        9.8915359697
  C         8.7105380722       11.9598985598        9.7013410990
  O        11.5686993901        9.7426711213       11.2015027143
  O        12.2412952128        6.8489807857       10.1752481714
  C        10.1957726668        6.2358075069        8.2446203677
  O         8.9380818993        5.9110828164        8.0770716071
  O         8.8767771540        8.5983682583        7.3583194879
  O        13.9818456661        8.6848649147       11.2786212080
  O        14.4600445615        7.9638952244        6.3692400161
  O        16.3636679960        8.4495372934       10.1929839420
  O        18.6441212451        9.0039193858        9.2725057917
  N        11.1441556533        5.3838694498        7.8683695523
  C         8.4051046829        9.5506586551       10.4768848355
  H        16.7692085072       10.2611981784        4.6141422667
  H        19.0095584262       10.5954594171        5.0929095665
  H         9.8806377022       10.8873516343        7.8076310108
  H        15.0849752590        7.6001865990        5.6940927615
  H        14.4270795538       11.0334381268        7.8684997815
  H        12.2623809605       10.9565162748        6.8903461190
  H        12.1566208857        9.1791132166        7.1842119853
  H        17.8786436880        8.6689352098        9.8688098809
  H        14.9221880505        8.4962448406       11.2339566520
  H         8.9209000807        8.5738401579       10.4645913301
  H         8.1917370323        9.9175200106       11.4621720315
  H         7.4323154332        9.6653348296        9.9480549793
  H         9.5071934172       12.6595098842        9.8029250338
  H         8.1540570973       11.9374082897        8.7696408540
  H         8.0654219565       12.1817846997       10.5565257300
  H        10.8460041099        4.4321421442        7.6836258958
  H        12.0746528438        5.5856024728        8.3188908676
  H        12.0110295778        9.3050514555       11.9271796417
  H        12.0494654824       11.2403359536        9.3966128691
  C        14.1807207194       10.0548588675        5.1506592281
  H        19.9947033384       10.0548637327        7.4406094405
  H         8.4768251343        6.8019320657        7.9313734292
  H        14.6809841594        9.6330132945        4.2998246653
  H        13.1059751014        9.8749808065        5.0664503805
  H        14.3529426758       11.1115255975        5.2247596996
  H        10.1226791392       10.5612187713       10.6008086440
      57
 i =     1245, time =      622.500, E =      -287.9573036154
  C        17.0510314945       10.1743211337        5.6667658743
  C        16.1968076376        9.6427268953        6.6545893505
  C        16.7505935868        9.2100877171        7.8772626958
  C        18.1271387514        9.3540360841        8.1384870304
  C        18.9592470398        9.9996628119        7.1622895486
  C        18.4274007423       10.3119473941        5.9519951755
  C        15.8770819742        8.8643883450        9.0480917280
  C        14.4967558760        9.2510681531        8.9202194352
  C        14.0282704844        9.9624892017        7.6991603589
  C        14.7223201126        9.4359594330        6.4093868957
  C        13.6090974205        9.0656032107       10.0236389486
  C        12.1204928380        9.2313691363        9.9379185824
  C        11.7661093843       10.2873010999        8.8953088223
  C        12.5102296549       10.1137355504        7.6006913399
  C        11.5970948143        7.7407073432        9.6550907498
  C        10.5118310591        7.5995448139        8.7449834297
  C         9.8379415124        8.6901893020        8.1414154657
  C        10.1468060890       10.1411111861        8.6226548568
  N         9.3549291617       10.5782335484        9.8928784211
  C         8.7087790719       11.9558437031        9.6976675689
  O        11.5679301637        9.7440686018       11.2053049469
  O        12.2433940198        6.8471745740       10.1695602753
  C        10.1954837282        6.2350713444        8.2441770823
  O         8.9367073578        5.9137164878        8.0657186620
  O         8.8769775864        8.6013626729        7.3582209744
  O        13.9830412783        8.6879146099       11.2794080922
  O        14.4557021508        7.9665653121        6.3705778040
  O        16.3647891795        8.4488969133       10.1920989053
  O        18.6433245271        9.0008198534        9.2718661471
  N        11.1487298601        5.3816377607        7.8758010760
  C         8.4075587494        9.5525021494       10.4738970251
  H        16.7631303525       10.2562138543        4.6060341642
  H        19.0053520042       10.5946646082        5.1110287483
  H         9.8812329311       10.8877200606        7.7996528997
  H        15.0895392207        7.5984353627        5.6926624714
  H        14.4180927039       11.0410770161        7.8703545231
  H        12.2680530888       10.9546678042        6.9040105632
  H        12.1663833183        9.1727667268        7.1835590852
  H        17.8933937791        8.6726148504        9.8532095204
  H        14.9240488466        8.4987853872       11.2231316517
  H         8.9177577909        8.5691257911       10.4704316868
  H         8.2002444267        9.9202451688       11.4729077853
  H         7.4306977803        9.6545705420        9.9451152502
  H         9.5102196388       12.6603074860        9.8070008431
  H         8.1567483308       11.9235601479        8.7673146270
  H         8.0633437293       12.1769760887       10.5573744810
  H        10.8377819954        4.4420532202        7.6966236677
  H        12.0491491064        5.5876175386        8.3410692546
  H        12.0157355963        9.3083805313       11.9341738064
  H        12.0592117415       11.2447827183        9.3964955286
  C        14.1804842381       10.0555687634        5.1508722241
  H        19.9849594818       10.0562765275        7.4467035805
  H         8.4730911707        6.8113384987        7.9275713031
  H        14.6917476092        9.6182358378        4.2874629805
  H        13.0830791553        9.8800066729        5.0726625490
  H        14.3551258045       11.1252182725        5.2160069571
  H        10.1251036461       10.5638597971       10.5903206006
      57
 i =     1246, time =      623.000, E =      -287.9546369271
  C        17.0485211278       10.1758260255        5.6642569624
  C        16.1964731333        9.6429363615        6.6520364075
  C        16.7511900858        9.2080539413        7.8778811851
  C        18.1295723856        9.3536867903        8.1383895269
  C        18.9605762740        9.9998752943        7.1628483049
  C        18.4233177954       10.3141381493        5.9531260240
  C        15.8783673662        8.8637124656        9.0478696235
  C        14.4973894112        9.2514334664        8.9161873339
  C        14.0276040635        9.9593899052        7.6982093980
  C        14.7241754634        9.4351892133        6.4098440456
  C        13.6121512210        9.0678071049       10.0216932122
  C        12.1224848450        9.2333544808        9.9396619679
  C        11.7640242353       10.2893865829        8.8964504018
  C        12.5087430947       10.1136478639        7.5985499061
  C        11.5962880224        7.7411548890        9.6561759964
  C        10.5099641603        7.5948206256        8.7481292010
  C         9.8360975073        8.6920789800        8.1438886193
  C        10.1451798648       10.1386520695        8.6233088982
  N         9.3592723856       10.5786365638        9.8941621435
  C         8.7070806497       11.9515113218        9.6942506824
  O        11.5670692477        9.7454802588       11.2089612810
  O        12.2455283514        6.8451098636       10.1639291493
  C        10.1953628734        6.2347517163        8.2434191948
  O         8.9352544058        5.9163900665        8.0543719456
  O         8.8770466277        8.6043079563        7.3580232381
  O        13.9840053314        8.6910635825       11.2800545003
  O        14.4514750830        7.9692875792        6.3718536992
  O        16.3658597389        8.4482882738       10.1909855116
  O        18.6427372585        8.9976374992        9.2714378995
  N        11.1532675794        5.3795570357        7.8835098011
  C         8.4098857286        9.5545074652       10.4707746989
  H        16.7565010608       10.2520792237        4.5995325449
  H        19.0035409963       10.5952307938        5.1279443768
  H         9.8820374923       10.8852577909        7.7937508223
  H        15.0923625778        7.5976050930        5.6931448662
  H        14.4084734202       11.0457117543        7.8708762827
  H        12.2738089236       10.9512942964        6.9185925396
  H        12.1754105565        9.1658437201        7.1813693268
  H        17.9076436617        8.6756778930        9.8383544803
  H        14.9306263072        8.5004682170       11.2120601135
  H         8.9130723238        8.5653226841       10.4762994477
  H         8.2090720332        9.9224671117       11.4850584605
  H         7.4307574316        9.6420419265        9.9420607164
  H         9.5145344825       12.6628120914        9.8093591988
  H         8.1593636338       11.9103997937        8.7642784547
  H         8.0606567913       12.1713531847       10.5579575161
  H        10.8300070797        4.4501499258        7.7092680960
  H        12.0232708049        5.5885115210        8.3626044444
  H        12.0215756276        9.3106967754       11.9426636589
  H        12.0676035185       11.2486070750        9.3953226542
  C        14.1801327739       10.0562661160        5.1511122711
  H        19.9772055057       10.0583710184        7.4524695308
  H         8.4695224052        6.8195431716        7.9235135077
  H        14.7022266665        9.6038424907        4.2746278106
  H        13.0617043045        9.8849970657        5.0786300402
  H        14.3574409160       11.1401140380        5.2062275645
  H        10.1275706998       10.5677436554       10.5806495997
      57
 i =     1247, time =      623.500, E =      -287.9508367021
  C        17.0459589918       10.1771138620        5.6617799675
  C        16.1962751512        9.6432015249        6.6492481927
  C        16.7516023075        9.2060024802        7.8787972009
  C        18.1319558012        9.3536078324        8.1378585416
  C        18.9616946904        9.9998402361        7.1636644132
  C        18.4190042684       10.3162787710        5.9542302143
  C        15.8798538117        8.8631445502        9.0476933556
  C        14.4976738629        9.2516022922        8.9126666371
  C        14.0270101175        9.9567591704        7.6973049930
  C        14.7259434250        9.4342130986        6.4104516346
  C        13.6155184461        9.0700694289       10.0196649842
  C        12.1244927353        9.2353237764        9.9414437313
  C        11.7616531105       10.2915083245        8.8977701749
  C        12.5072633216       10.1134474184        7.5963029409
  C        11.5955785006        7.7419958910        9.6571698889
  C        10.5078999226        7.5898576355        8.7513918611
  C         9.8342815537        8.6941729309        8.1464728932
  C        10.1439777317       10.1364607796        8.6237763494
  N         9.3635574415       10.5789682241        9.8953262313
  C         8.7055064308       11.9469787447        9.6911562604
  O        11.5661483391        9.7468726440       11.2124799444
  O        12.2476931863        6.8428071524       10.1583894455
  C        10.1953971808        6.2348538317        8.2423347139
  O         8.9337314348        5.9191066842        8.0430871703
  O         8.8769808862        8.6071851488        7.3577268141
  O        13.9847836483        8.6942872555       11.2805375781
  O        14.4474136698        7.9720246769        6.3730270759
  O        16.3668619302        8.4477151235       10.1896533407
  O        18.6424523625        8.9944287729        9.2711658903
  N        11.1576023681        5.3776758828        7.8914059203
  C         8.4120638137        9.5566537540       10.4676385165
  H        16.7495291309       10.2488474078        4.5949984912
  H        19.0047022646       10.5974925724        5.1425721608
  H         9.8830454843       10.8798546086        7.7901877815
  H        15.0930258419        7.5978804856        5.6959251060
  H        14.3983637327       11.0470704572        7.8700179026
  H        12.2793597027       10.9470643484        6.9332585692
  H        12.1835214772        9.1586521183        7.1777278804
  H        17.9201039318        8.6774803423        9.8254915231
  H        14.9413029012        8.5013720135       11.2009372392
  H         8.9069643862        8.5626398813       10.4820845235
  H         8.2181906085        9.9238868982       11.4975203843
  H         7.4325961935        9.6280775039        9.9390059905
  H         9.5194605688       12.6665221585        9.8098485081
  H         8.1617810280       11.8980845976        8.7604028415
  H         8.0575032700       12.1649194476       10.5580218167
  H        10.8227052705        4.4556040591        7.7213689997
  H        11.9990082012        5.5884323826        8.3841840389
  H        12.0281808557        9.3123315745       11.9519848154
  H        12.0744075459       11.2516299175        9.3930245408
  C        14.1796428987       10.0569642187        5.1512821744
  H        19.9721864140       10.0612136468        7.4579392237
  H         8.4663845177        6.8261798486        7.9192095285
  H        14.7114820453        9.5905766804        4.2625893266
  H        13.0433323245        9.8900455866        5.0842866626
  H        14.3597468465       11.1549945301        5.1954867980
  H        10.1305197394       10.5728257231       10.5724581597
      57
 i =     1248, time =      624.000, E =      -287.9473720901
  C        17.0433587382       10.1781782272        5.6593330990
  C        16.1962224283        9.6435051897        6.6462801252
  C        16.7518435395        9.2039598798        7.8799706128
  C        18.1342502203        9.3537922637        8.1368902477
  C        18.9625412139        9.9995600854        7.1647163632
  C        18.4144763475       10.3183410047        5.9553628213
  C        15.8815200430        8.8626882451        9.0475571160
  C        14.4976254259        9.2515669198        8.9096910369
  C        14.0264863938        9.9546339121        7.6964487828
  C        14.7275902659        9.4330584672        6.4111915814
  C        13.6191536160        9.0723767405       10.0175839779
  C        12.1264923179        9.2372689695        9.9432520255
  C        11.7590345164       10.2936365493        8.8992483859
  C        12.5058149616       10.1130412038        7.5940285808
  C        11.5949835643        7.7432045517        9.6580713624
  C        10.5056257121        7.5847345673        8.7547497704
  C         9.8325143386        8.6964143352        8.1491584502
  C        10.1432178607       10.1345660835        8.6240548299
  N         9.3677135710       10.5792165072        9.8963188715
  C         8.7041143231       11.9423214564        9.6884290918
  O        11.5652022525        9.7482113105       11.2158826751
  O        12.2498825173        6.8402898183       10.1529609840
  C        10.1955694058        6.2353733656        8.2409199551
  O         8.9321571063        5.9218633441        8.0319018609
  O         8.8767813521        8.6099806799        7.3573350078
  O        13.9854509818        8.6975588470       11.2808357125
  O        14.4435431178        7.9747510950        6.3740752834
  O        16.3677822326        8.4471787562       10.1881176817
  O        18.6425578216        8.9912477102        9.2709876926
  N        11.1615759273        5.3760141087        7.8993916789
  C         8.4140835534        9.5589224884       10.4646029582
  H        16.7423859602       10.2465624149        4.5926375957
  H        19.0091717109       10.6016685365        5.1541724478
  H         9.8842083154       10.8715829269        7.7890370013
  H        15.0913428961        7.5993115257        5.7011397336
  H        14.3879510937       11.0451028209        7.8677863370
  H        12.2844101277       10.9427692792        6.9471309508
  H        12.1905914311        9.1515548785        7.1727751486
  H        17.9294856864        8.6773940277        9.8158037855
  H        14.9550326736        8.5016747827       11.1899548482
  H         8.8996228299        8.5611859725       10.4876876100
  H         8.2275492958        9.9242587539       11.5092635333
  H         7.4361907960        9.6130314833        9.9360121783
  H         9.5242898204       12.6708865806        9.8083629409
  H         8.1639270605       11.8867290005        8.7556467244
  H         8.0540238998       12.1576985623       10.5573507575
  H        10.8159357148        4.4579163440        7.7328259390
  H        11.9782521306        5.5875862588        8.4066373952
  H        12.0351195174        9.3136774726       11.9613791868
  H        12.0794575213       11.2537690180        9.3895932133
  C        14.1790046375       10.0576836722        5.1513037876
  H        19.9703600152       10.0648458816        7.4631123450
  H         8.4638686626        6.8310123380        7.9146537585
  H        14.7187529572        9.5790421453        4.2523761544
  H        13.0290727930        9.8952035228        5.0895627023
  H        14.3619111539       11.1687374544        5.1838820983
  H        10.1343293823       10.5790336767       10.5662982367
      57
 i =     1249, time =      624.500, E =      -287.9457492334
  C        17.0406912897       10.1790326352        5.6568796001
  C        16.1963191508        9.6438334653        6.6431386586
  C        16.7519317497        9.2019177325        7.8813789465
  C        18.1364608174        9.3542293313        8.1354808152
  C        18.9630973977        9.9990381015        7.1660002134
  C        18.4096974184       10.3203444801        5.9565674547
  C        15.8833680139        8.8623416088        9.0474472312
  C        14.4972657762        9.2513209244        8.9072346112
  C        14.0260170163        9.9529953543        7.6956252159
  C        14.7291126822        9.4317336416        6.4120572272
  C        13.6230715862        9.0747550334       10.0154481469
  C        12.1284947878        9.2392167846        9.9451061675
  C        11.7561595758       10.2957717929        8.9008852149
  C        12.5043950519       10.1123240929        7.5917637770
  C        11.5945113277        7.7447690757        9.6588969150
  C        10.5030940118        7.5794439062        8.7582386095
  C         9.8307800588        8.6987839213        8.1519806593
  C        10.1429053701       10.1329490850        8.6241613129
  N         9.3717551317       10.5793761142        9.8971163767
  C         8.7029304667       11.9375309572        9.6860498463
  O        11.5642494047        9.7494855696       11.2192514337
  O        12.2521261017        6.8375407399       10.1475602705
  C        10.1958629077        6.2363100002        8.2391512724
  O         8.9305320734        5.9246948565        8.0206676425
  O         8.8764490191        8.6127306535        7.3568465449
  O        13.9861067883        8.7009057368       11.2809316901
  O        14.4397987619        7.9774973459        6.3750094551
  O        16.3686256319        8.4466697409       10.1863723932
  O        18.6431264911        8.9880875194        9.2708446999
  N        11.1651180311        5.3745391511        7.9075027604
  C         8.4159788878        9.5613348372       10.4617215380
  H        16.7350812660       10.2452317663        4.5924743617
  H        19.0170594635       10.6079050922        5.1626212109
  H         9.8854576132       10.8605273812        7.7901890232
  H        15.0873178076        7.6018441555        5.7087848111
  H        14.3772911079       11.0399119389        7.8641903110
  H        12.2887568678       10.9391758369        6.9595744012
  H        12.1966460097        9.1448221309        7.1665960644
  H        17.9348779211        8.6749058122        9.8100749599
  H        14.9708097187        8.5016092078       11.1791205960
  H         8.8911656613        8.5609555325       10.4931115896
  H         8.2372229511        9.9234073688       11.5195917219
  H         7.4414732919        9.5970155136        9.9330369438
  H         9.5284335209       12.6754432528        9.8048064668
  H         8.1658149192       11.8762354194        8.7499826364
  H         8.0502848624       12.1496101964       10.5557618241
  H        10.8097121220        4.4569788568        7.7438088771
  H        11.9622150513        5.5861517950        8.4311375218
  H        12.0420746287        9.3151454093       11.9702563616
  H        12.0827202368       11.2550670696        9.3850139956
  C        14.1782074774       10.0584593907        5.1511187758
  H        19.9718320235       10.0693443054        7.4680142825
  H         8.4620526368        6.8339957318        7.9097512716
  H        14.7235751858        9.5695118577        4.2445981915
  H        13.0194715948        9.9005688968        5.0944720721
  H        14.3638568338       11.1806057556        5.1713425383
  H        10.1393199604       10.5863807917       10.5624730760
      57
 i =     1250, time =      625.000, E =      -287.9468809188
  C        17.0379914106       10.1796686405        5.6544483929
  C        16.1965657514        9.6441634204        6.6399034454
  C        16.7518806266        9.1999159830        7.8829681796
  C        18.1385429516        9.3548946797        8.1336695950
  C        18.9633570512        9.9982922696        7.1674855492
  C        18.4047684126       10.3222744660        5.9578264929
  C        15.8853540260        8.8621149298        9.0473472665
  C        14.4966261356        9.2508625262        8.9053292175
  C        14.0255940349        9.9518516212        7.6948364864
  C        14.7304716569        9.4302761599        6.4130225039
  C        13.6271967155        9.0771750427       10.0133081720
  C        12.1304649792        9.2411490411        9.9469823519
  C        11.7530808355       10.2978582830        8.9026393552
  C        12.5030309460       10.1112083179        7.5895918254
  C        11.5941834212        7.7466398410        9.6596438847
  C        10.5003191701        7.5741028203        8.7618120848
  C         9.8290977881        8.7012080235        8.1549093051
  C        10.1430594244       10.1316185681        8.6241225131
  N         9.3756164544       10.5794392455        9.8976875307
  C         8.7020014839       11.9327029183        9.6840423028
  O        11.5633278099        9.7506568906       11.2225847018
  O        12.2543987778        6.8346073288       10.1422257979
  C        10.1962550529        6.2376410120        8.2370480110
  O         8.9288979936        5.9275630708        8.0095064685
  O         8.8759940854        8.6154068372        7.3562725730
  O        13.9868361188        8.7042777326       11.2808032658
  O        14.4361887277        7.9802378850        6.3758319187
  O        16.3693788549        8.4461897482       10.1844539321
  O        18.6441925442        8.9850033773        9.2707015097
  N        11.1681072482        5.3732384825        7.9155961033
  C         8.4177451602        9.5638575163       10.4591062192
  H        16.7277546775       10.2449108774        4.5944290944
  H        19.0279996640       10.6160708966        5.1679883132
  H         9.8866583722       10.8471436812        7.7933781832
  H        15.0812278544        7.6052548830        5.7184941418
  H        14.3667314849       11.0318611438        7.8593427435
  H        12.2921119362       10.9371036612        6.9697152382
  H        12.2015716524        9.1388874760        7.1594197630
  H        17.9356431219        8.6697562923        9.8088581621
  H        14.9872755881        8.5014142534       11.1686961483
  H         8.8819439601        8.5618801519       10.4982359050
  H         8.2470260867        9.9212319127       11.5277078194
  H         7.4481784928        9.5805126587        9.9300598603
  H         9.5312743048       12.6796762307        9.7991785824
  H         8.1674578780       11.8667535524        8.7435992228
  H         8.0464140300       12.1407735195       10.5531511720
  H        10.8042805047        4.4530070759        7.7542858966
  H        11.9519650761        5.5842490906        8.4580639417
  H        12.0486052571        9.3170669006       11.9778916414
  H        12.0841057959       11.2556088919        9.3794127858
  C        14.1772661691       10.0593074182        5.1506882709
  H        19.9763883738       10.0746595590        7.4724799588
  H         8.4609913615        6.8351025551        7.9045080537
  H        14.7254980102        9.5623840525        4.2398541237
  H        13.0150736103        9.9060808829        5.0989045959
  H        14.3654821201       11.1897341389        5.1581056791
  H        10.1455352198       10.5947006021       10.5612255973
      57
 i =     1251, time =      625.500, E =      -287.9506302684
  C        17.0352551984       10.1800915840        5.6520390235
  C        16.1969604545        9.6444759011        6.6366063835
  C        16.7517044986        9.1979633398        7.8847050305
  C        18.1404894967        9.3557641843        8.1314902051
  C        18.9633490254        9.9973383071        7.1691616018
  C        18.3997432571       10.3241594738        5.9591113099
  C        15.8874592189        8.8620154970        9.0472340006
  C        14.4957359659        9.2501878552        8.9039628182
  C        14.0251986103        9.9511675811        7.6940702925
  C        14.7316533243        9.4287033168        6.4140744495
  C        13.6315116095        9.0796439030       10.0111848677
  C        12.1323993091        9.2430780825        9.9488852428
  C        11.7498034532       10.2998674174        8.9044901350
  C        12.5017231255       10.1096117779        7.5875477190
  C        11.5940138127        7.7487871700        9.6603222943
  C        10.4972815653        7.5687484009        8.7654772828
  C         9.8274545896        8.7036496636        8.1579559824
  C        10.1436958021       10.1305449504        8.6239810874
  N         9.3793121271       10.5794031833        9.8980286657
  C         8.7013445390       11.9278506742        9.6823769410
  O        11.5624560850        9.7517109448       11.2259249847
  O        12.2567088232        6.8314975581       10.1369210480
  C        10.1967275906        6.2393530740        8.2346059356
  O         8.9272705401        5.9304719524        7.9983706900
  O         8.8754246485        8.6180238952        7.3556188069
  O        13.9877267406        8.7076776550       11.2804303935
  O        14.4326524795        7.9829971519        6.3765733127
  O        16.3700438666        8.4457315171       10.1823755359
  O        18.6457563849        8.9819842223        9.2705487349
  N        11.1705277317        5.3720689529        7.9236798496
  C         8.4194129966        9.5664946287       10.4568111656
  H        16.7203923549       10.2456389251        4.5982873753
  H        19.0414373226       10.6259836079        5.1708491753
  H         9.8876567194       10.8318599228        7.7981985684
  H        15.0734946284        7.6092359962        5.7298137668
  H        14.3564995242       11.0214178311        7.8533374730
  H        12.2943082990       10.9371596250        6.9770291603
  H        12.2053554073        9.1340514832        7.1513818187
  H        17.9318653801        8.6619603501        9.8120648345
  H        15.0034334345        8.5013084613       11.1587664676
  H         8.8722191755        8.5638094252       10.5030304498
  H         8.2568874556        9.9176913990       11.5331535175
  H         7.4560422475        9.5637560592        9.9269719427
  H         9.5323664825       12.6832179202        9.7914652359
  H         8.1689383600       11.8582628974        8.7366808377
  H         8.0424521061       12.1312030874       10.5494501496
  H        10.7998521709        4.4464827680        7.7644370782
  H        11.9475614032        5.5818418922        8.4877586344
  H        12.0544506293        9.3197204813       11.9838346867
  H        12.0836163136       11.2555779432        9.3728880854
  C        14.1761911459       10.0602519710        5.1499872465
  H        19.9835433054       10.0807777666        7.4763553409
  H         8.4606410086        6.8344563517        7.8988470639
  H        14.7242933571        9.5577905680        4.2384101603
  H        13.0160014154        9.9117303431        5.1028245372
  H        14.3667431665       11.1956363622        5.1442346129
  H        10.1528949361       10.6039155568       10.5625400467
      57
 i =     1252, time =      626.000, E =      -287.9557735534
  C        17.0325205551       10.1803009036        5.6496939436
  C        16.1974924045        9.6447462885        6.6333269475
  C        16.7514193184        9.1960968385        7.8865311647
  C        18.1422675624        9.3567956630        8.1290209583
  C        18.9631222247        9.9962109858        7.1709919471
  C        18.3947674567       10.3260097138        5.9603558078
  C        15.8896321496        8.8620541037        9.0470815942
  C        14.4946401970        9.2493045532        8.9031377292
  C        14.0248145525        9.9509005728        7.6933239930
  C        14.7326284954        9.4270548600        6.4151850164
  C        13.6359347829        9.0821331368       10.0091315314
  C        12.1342670823        9.2449886265        9.9507919212
  C        11.7463765972       10.3017369416        8.9063865144
  C        12.5004847295       10.1075030773        7.5856771133
  C        11.5940182253        7.7511472482        9.6609319091
  C        10.4940116730        7.5634963283        8.7691870888
  C         9.8258555461        8.7060375606        8.1610874458
  C        10.1448227290       10.1297020392        8.6237952074
  N         9.3828201969       10.5792684983        9.8981456831
  C         8.7009753777       11.9230480906        9.6810338325
  O        11.5616595590        9.7526236303       11.2292565665
  O        12.2590306302        6.8282672005       10.1316857410
  C        10.1972566919        6.2414024739        8.2318613860
  O         8.9256861010        5.9333847840        7.9873686455
  O         8.8747597404        8.6205587862        7.3549021881
  O        13.9888419291        8.7110610838       11.2797997802
  O        14.4291746306        7.9857663096        6.3772654252
  O        16.3706154980        8.4452936295       10.1801826410
  O        18.6477555899        8.9790455891        9.2704064748
  N        11.1723801528        5.3710031976        7.9316806411
  C         8.4209930947        9.5692124030       10.4549088031
  H        16.7130473145       10.2474493001        4.6036612656
  H        19.0564010047       10.6372098935        5.1719821684
  H         9.8882487712       10.8154531095        7.8040271030
  H        15.0648326582        7.6133132108        5.7419516905
  H        14.3470085779       11.0093771239        7.8463879212
  H        12.2952242521       10.9396848369        6.9811173600
  H        12.2079310159        9.1306304070        7.1427242996
  H        17.9242847331        8.6519471221        9.8190423803
  H        15.0182306307        8.5014770766       11.1495491942
  H         8.8624220040        8.5664993345       10.5074033281
  H         8.2665643102        9.9128658998       11.5355764644
  H         7.4646308214        9.5472080638        9.9236769429
  H         9.5313707750       12.6857424793        9.7818042245
  H         8.1703454181       11.8508568821        8.7295742978
  H         8.0384647885       12.1210691564       10.5447033428
  H        10.7967322961        4.4381701302        7.7743154456
  H        11.9483793261        5.5787969579        8.5196634347
  H        12.0593575480        9.3232567591       11.9877164970
  H        12.0812992100       11.2552251769        9.3656673147
  C        14.1750161874       10.0612989019        5.1490160895
  H        19.9924945448       10.0875646227        7.4793883834
  H         8.4608903007        6.8322996567        7.8927666640
  H        14.7198856690        9.5558180523        4.2403598665
  H        13.0221037072        9.9173997361        5.1061410629
  H        14.3676070183       11.1979402311        5.1300048215
  H        10.1610213915       10.6137892190       10.5661927247
      57
 i =     1253, time =      626.500, E =      -287.9608030609
  C        17.0297764336       10.1803029333        5.6474175725
  C        16.1981555769        9.6449549429        6.6300817309
  C        16.7510360847        9.1943171498        7.8884219260
  C        18.1438826839        9.3579594446        8.1263093525
  C        18.9627360244        9.9949307684        7.1729689254
  C        18.3899013694       10.3278753514        5.9615109701
  C        15.8918604114        8.8622417065        9.0468593480
  C        14.4933672351        9.2482083206        8.9028284782
  C        14.0244154364        9.9509810176        7.6925797557
  C        14.7333909457        9.4253399739        6.4163467626
  C        13.6404651771        9.0846611617       10.0071628359
  C        12.1360745979        9.2469018275        9.9527154819
  C        11.7427836076       10.3034382720        8.9083097556
  C        12.4992976398       10.1048529070        7.5839661572
  C        11.5942085389        7.7536962056        9.6614837091
  C        10.4904862689        7.5583621781        8.7729639438
  C         9.8242709595        8.7083476960        8.1643269291
  C        10.1464649131       10.1290344516        8.6236314433
  N         9.3862008841       10.5790373347        9.8980614799
  C         8.7008891072       11.9182680199        9.6799520152
  O        11.5609410041        9.7533957302       11.2326153953
  O        12.2613822397        6.8249151177       10.1264609638
  C        10.1978287916        6.2437751841        8.2288057475
  O         8.9241496221        5.9363198187        7.9763929491
  O         8.8740092747        8.6230372150        7.3541288423
  O        13.9902500299        8.7144494601       11.2788915388
  O        14.4256689189        7.9885937072        6.3779626241
  O        16.3711026098        8.4448656333       10.1778817905
  O        18.6501306002        8.9761344026        9.2703106154
  N        11.1737469327        5.3699948831        7.9397110705
  C         8.4225290760        9.5720268497       10.4534143034
  H        16.7055972114       10.2504000252        4.6101446790
  H        19.0720697011       10.6494526673        5.1723084436
  H         9.8882164626       10.7985079504        7.8102115686
  H        15.0559474653        7.6170017161        5.7542035960
  H        14.3385151689       10.9964939291        7.8386171160
  H        12.2948626289       10.9446976557        6.9819755321
  H        12.2092937982        9.1287857012        7.1335163932
  H        17.9139729025        8.6402089764        9.8288494363
  H        15.0311099665        8.5020637185       11.1410684954
  H         8.8528168509        8.5696961236       10.5113574867
  H         8.2759749064        9.9068283176       11.5348990774
  H         7.4736343173        9.5309985973        9.9200004353
  H         9.5280862281       12.6870876605        9.7702147377
  H         8.1718080185       11.8444645269        8.7225291683
  H         8.0344091959       12.1103728368       10.5389386082
  H        10.7951429574        4.4287846312        7.7841615139
  H        11.9531875438        5.5748536327        8.5533785465
  H        12.0632819589        9.3277851850       11.9894515561
  H        12.0772155666       11.2548526557        9.3578763292
  C        14.1737627800       10.0624674504        5.1477754906
  H        20.0024671790       10.0949782639        7.4813809712
  H         8.4615614650        6.8289518507        7.8861526518
  H        14.7122883630        9.5563700112        4.2456008018
  H        13.0330106390        9.9230524598        5.1088373730
  H        14.3680928835       11.1965676103        5.1154349931
  H        10.1695308897       10.6242370578       10.5718461129
      57
 i =     1254, time =      627.000, E =      -287.9643940865
  C        17.0270508032       10.1801021896        5.6452506055
  C        16.1989331658        9.6450783817        6.6269299356
  C        16.7505693528        9.1926494127        7.8903287381
  C        18.1453192589        9.3592078166        8.1234456714
  C        18.9622576845        9.9935376254        7.1750544050
  C        18.3852713490       10.3297824219        5.9625149017
  C        15.8941024414        8.8625886648        9.0465377500
  C        14.4919616750        9.2469097924        8.9030132267
  C        14.0239779077        9.9513272850        7.6918294408
  C        14.7339244132        9.4235897134        6.4175375353
  C        13.6450408185        9.0872134866       10.0053207171
  C        12.1378045018        9.2488133476        9.9546436819
  C        11.7390517524       10.3049168406        8.9102138816
  C        12.4981536532       10.1016988654        7.5824044389
  C        11.5945941194        7.7563764822        9.6619794783
  C        10.4867326821        7.5534315566        8.7767798731
  C         9.8226883642        8.7105262889        8.1676547931
  C        10.1486305885       10.1284902778        8.6235666105
  N         9.3894770419       10.5787168085        9.8978065860
  C         8.7010758084       11.9135377680        9.6790790552
  O        11.5603068503        9.7540222499       11.2359815817
  O        12.2637505246        6.8214855556       10.1212582200
  C        10.1984243509        6.2464233399        8.2254729424
  O         8.9226892404        5.9392528616        7.9654766890
  O         8.8731940808        8.6254509614        7.3533163762
  O        13.9919915071        8.7178203606       11.2776971569
  O        14.4220939738        7.9914928300        6.3787139151
  O        16.3715090478        8.4444426343       10.1755088431
  O        18.6527812266        8.9732317218        9.2703049634
  N        11.1747090037        5.3690141668        7.9478014421
  C         8.4240436604        9.5749157635       10.4523489181
  H        16.6979879231       10.2545244428        4.6171826674
  H        19.0874080813       10.6622491357        5.1727131001
  H         9.8873158572       10.7818915264        7.8159331548
  H        15.0477292792        7.6197214393        5.7656498061
  H        14.3314179298       10.9838223357        7.8302654848
  H        12.2933073872       10.9518291682        6.9798276977
  H        12.2094058110        9.1286355627        7.1239230772
  H        17.9022677015        8.6274790421        9.8402853102
  H        15.0414994357        8.5031698523       11.1334652596
  H         8.8438032344        8.5730780997       10.5148450439
  H         8.2848901773        9.8997844453       11.5312142257
  H         7.4826293553        9.5154577480        9.9158112121
  H         9.5224634101       12.6871670716        9.7568884547
  H         8.1734345356       11.8390953178        8.7158978121
  H         8.0302657195       12.0992641654       10.5323033704
  H        10.7953047651        4.4191597614        7.7940663251
  H        11.9604475658        5.5697949776        8.5878134300
  H        12.0662252147        9.3332699258       11.9890939656
  H        12.0714923623       11.2548017736        9.3497541471
  C        14.1724780415       10.0637579741        5.1462955680
  H        20.0125355506       10.1028634866        7.4821118114
  H         8.4624125327        6.8248623595        7.8789712056
  H        14.7017165830        9.5592499710        4.2538023013
  H        13.0479731461        9.9285510278        5.1108613721
  H        14.3682411854       11.1916252890        5.1007385329
  H        10.1778397323       10.6350168741       10.5790027333
      57
 i =     1255, time =      627.500, E =      -287.9659785727
  C        17.0243596469       10.1797040682        5.6432240905
  C        16.1998085124        9.6450942672        6.6239122903
  C        16.7500315492        9.1911090412        7.8922136056
  C        18.1465725091        9.3604960613        8.1205132075
  C        18.9617503864        9.9920680300        7.1772135628
  C        18.3809704447       10.3317639417        5.9633223940
  C        15.8963291694        8.8631053228        9.0460876000
  C        14.4904620624        9.2454171001        8.9036616643
  C        14.0234757203        9.9518481518        7.6910618619
  C        14.7342194514        9.4218259063        6.4187412999
  C        13.6496218720        9.0897893538       10.0036360619
  C        12.1394500986        9.2507288029        9.9565745417
  C        11.7351885272       10.3061279835        8.9120622162
  C        12.4970335105       10.0980986689        7.5809557955
  C        11.5951826300        7.7591425083        9.6624225137
  C        10.4827649671        7.5487621638        8.7806267159
  C         9.8210844201        8.7125339965        8.1710671793
  C        10.1513339183       10.1280117534        8.6236779454
  N         9.3926931535       10.5783155090        9.8974160446
  C         8.7015164705       11.9088507096        9.6783515502
  O        11.5597528472        9.7545083580       11.2393413861
  O        12.2661342948        6.8180057066       10.1160622631
  C        10.1990270559        6.2493074261        8.2218840331
  O         8.9213306226        5.9421674568        7.9545937632
  O         8.8723326799        8.6278043765        7.3524798875
  O        13.9941022655        8.7211696487       11.2762066294
  O        14.4183952420        7.9944894879        6.3795682283
  O        16.3718432570        8.4440175894       10.1730863270
  O        18.6556201936        8.9703047920        9.2704284574
  N        11.1753594775        5.3680284445        7.9560356400
  C         8.4255654747        9.5778677930       10.4517055969
  H        16.6901072346       10.2598704261        4.6242169666
  H        19.1015294512       10.6752246510        5.1739720427
  H         9.8853046424       10.7663805135        7.8203879532
  H        15.0409745342        7.6209408899        5.7754990764
  H        14.3260676437       10.9724244882        7.8215450722
  H        12.2907163363       10.9604421327        6.9751331692
  H        12.2082354117        9.1301965425        7.1140379593
  H        17.8903926647        8.6144272210        9.8522195054
  H        15.0490561242        8.5048629685       11.1268332824
  H         8.8357203726        8.5763349607       10.5178438910
  H         8.2931151982        9.8919726244       11.5248148118
  H         7.4912758890        9.5008092167        9.9109766295
  H         9.5145712113       12.6860125355        9.7419928413
  H         8.1753249067       11.8347051947        8.7099755545
  H         8.0259687093       12.0878477099       10.5249616230
  H        10.7973629487        4.4100098938        7.8041419521
  H        11.9686210595        5.5634538172        8.6219931281
  H        12.0683210296        9.3396043108       11.9868929592
  H        12.0642597619       11.2554210483        9.3415021587
  C        14.1712132741       10.0651729139        5.1446173896
  H        20.0218745578       10.1110900934        7.4814084025
  H         8.4631641239        6.8205369436        7.8711551568
  H        14.6884903339        9.5641307027        4.2644516181
  H        13.0659918583        9.9337617414        5.1121860513
  H        14.3681284095       11.1834260103        5.0860518528
  H        10.1853850568       10.6459223598       10.5871417319
      57
 i =     1256, time =      628.000, E =      -287.9656286607
  C        17.0217298413       10.1791161480        5.6413746709
  C        16.2007591936        9.6449804617        6.6210781496
  C        16.7494371355        9.1897163453        7.8940331016
  C        18.1476349837        9.3617736065        8.1176085454
  C        18.9612716375        9.9905650798        7.1793974320
  C        18.3770935050       10.3338412055        5.9638996534
  C        15.8985055802        8.8637986063        9.0454844406
  C        14.4889118516        9.2437466106        8.9047352046
  C        14.0228855235        9.9524491968        7.6902706060
  C        14.7342684874        9.4200760444        6.4199379351
  C        13.6541515264        9.0923799420       10.0021440394
  C        12.1410003365        9.2526470333        9.9584997023
  C        11.7312148334       10.3070264678        8.9138125593
  C        12.4959193934       10.0941469733        7.5795792815
  C        11.5959776298        7.7619385019        9.6628134570
  C        10.4786161172        7.5444266926        8.7844825312
  C         9.8194388811        8.7143273478        8.1745481308
  C        10.1545750023       10.1275474269        8.6240350482
  N         9.3958819013       10.5778455163        9.8969275934
  C         8.7021831143       11.9042079179        9.6777074571
  O        11.5592701649        9.7548630774       11.2426590242
  O        12.2685233526        6.8145139833       10.1108761956
  C        10.1996191978        6.2523740144        8.2180764261
  O         8.9201089285        5.9450296786        7.9437584363
  O         8.8714473744        8.6300931291        7.3516385043
  O        13.9966004178        8.7244816631       11.2744185837
  O        14.4145446022        7.9975914669        6.3805590528
  O        16.3721140889        8.4435852900       10.1706424977
  O        18.6585603979        8.9673356936        9.2707094158
  N        11.1757819832        5.3670112180        7.9644700494
  C         8.4271140812        9.5808557035       10.4514580223
  H        16.6818655134       10.2664650807        4.6306792635
  H        19.1136193361       10.6880104505        5.1766968067
  H         9.8819784044       10.7527220151        7.8228361434
  H        15.0363134967        7.6202410934        5.7831292844
  H        14.3228019902       10.9633783000        7.8126934255
  H        12.2873047993       10.9696816800        6.9685160923
  H        12.2057538914        9.1333908253        7.1039633581
  H        17.8794165138        8.6016948493        9.8636186815
  H        15.0535449372        8.5071721946       11.1212903110
  H         8.8289087667        8.5791692758       10.5203244463
  H         8.3004155156        9.8837155011       11.5162161782
  H         7.4992737390        9.4873040615        9.9054161511
  H         9.5046342813       12.6837694429        9.7257725065
  H         8.1775450421       11.8312433405        8.7050338102
  H         8.0214513433       12.0762736571       10.5171341953
  H        10.8013806925        4.4019687519        7.8144302072
  H        11.9762937184        5.5557873181        8.6548812834
  H        12.0698024751        9.3465747887       11.9832744212
  H        12.0556843914       11.2570345782        9.3333375957
  C        14.1700345119       10.0667069012        5.1428061941
  H        20.0297333669       10.1194950228        7.4791523627
  H         8.4635134168        6.8165412266        7.8626649406
  H        14.6731206683        9.5705263027        4.2767830957
  H        13.0857004297        9.9385085234        5.1127933395
  H        14.3678651233       11.1725185944        5.0715523352
  H        10.1916111982       10.6567020475       10.5957114592
      57
 i =     1257, time =      628.500, E =      -287.9639035357
  C        17.0191856911       10.1783473983        5.6397303836
  C        16.2017611925        9.6447159795        6.6184706888
  C        16.7488005333        9.1884888827        7.8957472857
  C        18.1485027650        9.3629912761        8.1148251526
  C        18.9608673702        9.9890705213        7.1815534773
  C        18.3737129458       10.3360311242        5.9642297578
  C        15.9006016603        8.8646727052        9.0447094599
  C        14.4873521164        9.2419168307        8.9061886955
  C        14.0221876751        9.9530459667        7.6894520378
  C        14.7340680796        9.4183652362        6.4211085125
  C        13.6585772990        9.0949799419       10.0008752722
  C        12.1424475847        9.2545687862        9.9604134111
  C        11.7271492395       10.3075761924        8.9154274891
  C        12.4947922621       10.0899499405        7.5782295934
  C        11.5969805048        7.7647115339        9.6631525093
  C        10.4743188243        7.5404891020        8.7883297118
  C         9.8177295327        8.7158690513        8.1780845867
  C        10.1583467833       10.1270571886        8.6246892384
  N         9.3990752355       10.5773201956        9.8963774725
  C         8.7030406216       11.8995978448        9.6770863694
  O        11.5588434723        9.7551010625       11.2458936005
  O        12.2709089595        6.8110423030       10.1056982324
  C        10.2001833137        6.2555705541        8.2140865280
  O         8.9190598550        5.9478065077        7.9329727838
  O         8.8705596629        8.6323150520        7.3508113183
  O        13.9994947433        8.7277441348       11.2723350269
  O        14.4105320903        8.0007967276        6.3816999368
  O        16.3723318530        8.4431408387       10.1681993617
  O        18.6615310361        8.9643094781        9.2711636628
  N        11.1760484770        5.3659395273        7.9731606700
  C         8.4287054424        9.5838473768       10.4515558541
  H        16.6731803894       10.2743299158        4.6360831700
  H        19.1230406146       10.7003175011        5.1813143771
  H         9.8772046227       10.7414684370        7.8227426473
  H        15.0340403647        7.6174127994        5.7882617968
  H        14.3218770512       10.9575891170        7.8039169729
  H        12.2833090457       10.9786295263        6.9606658761
  H        12.2019363997        9.1380542135        7.0937660805
  H        17.8701498847        8.5898037959        9.8736522300
  H        15.0548707762        8.5100960717       11.1169427744
  H         8.8236521192        8.5813438292       10.5222632634
  H         8.3065623199        9.8753778727       11.5061276299
  H         7.5064301432        9.4751511162        9.8990979275
  H         9.4929972365       12.6806919458        9.7084786621
  H         8.1801254853       11.8286271814        8.7012703907
  H         8.0166383592       12.0646835424       10.5090507971
  H        10.8073337765        4.3955054976        7.8249438987
  H        11.9823117962        5.5468582863        8.6856273806
  H        12.0710014258        9.3539018951       11.9788084042
  H        12.0459291410       11.2599061798        9.3254407997
  C        14.1690139451       10.0683534768        5.1409449450
  H        20.0355225756       10.1279270842        7.4752896177
  H         8.4631753568        6.8134214029        7.8534595917
  H        14.6562562163        9.5778029789        4.2898181208
  H        13.1054689625        9.9426031316        5.1126856208
  H        14.3675952313       11.1596522654        5.0573827172
  H        10.1960540233       10.6671207527       10.6042046465
      57
 i =     1258, time =      629.000, E =      -287.9614716311
  C        17.0167295497       10.1774017220        5.6382957672
  C        16.2027972664        9.6442783753        6.6161089925
  C        16.7481314813        9.1874334906        7.8973318484
  C        18.1491801194        9.3641113904        8.1122302800
  C        18.9605669856        9.9876122173        7.1836429093
  C        18.3708556662       10.3383623437        5.9643129902
  C        15.9026075594        8.8657361381        9.0437440161
  C        14.4858094374        9.2399337406        8.9079843880
  C        14.0213633801        9.9535801088        7.6886002935
  C        14.7336158330        9.4167037465        6.4222437409
  C        13.6628830960        9.0976066888        9.9998473174
  C        12.1437975818        9.2565105218        9.9623264088
  C        11.7229790116       10.3077548254        8.9168868811
  C        12.4936254687       10.0855830029        7.5768533674
  C        11.5981997141        7.7674322489        9.6634418914
  C        10.4698730670        7.5369779005        8.7921821961
  C         9.8159198173        8.7171380480        8.1816933990
  C        10.1626627631       10.1265144451        8.6256716423
  N         9.4023251713       10.5767493399        9.8957941476
  C         8.7040552351       11.8949639924        9.6764287936
  O        11.5584497498        9.7552420499       11.2490250354
  O        12.2733008963        6.8075909797       10.1004837127
  C        10.2007061666        6.2588704693        8.2099202778
  O         8.9182089216        5.9504925835        7.9221487526
  O         8.8696828695        8.6344859227        7.3500109084
  O        14.0028083339        8.7309716903       11.2699447698
  O        14.4063395225        8.0041150742        6.3829899529
  O        16.3725088996        8.4426765647       10.1657540841
  O        18.6645000846        8.9611912185        9.2717999387
  N        11.1762186881        5.3647876031        7.9822234465
  C         8.4303635120        9.5868264776       10.4519291108
  H        16.6639305978       10.2835411440        4.6401131674
  H        19.1294014829       10.7120304461        5.1881112493
  H         9.8709155401       10.7328385983        7.8198579775
  H        15.0340414877        7.6124728466        5.7910399453
  H        14.3234376853       10.9556327131        7.7953117804
  H        12.2789291356       10.9864717605        6.9521979679
  H        12.1967276392        9.1439926851        7.0834039245
  H        17.8630997573        8.5790696053        9.8817632525
  H        15.0530625186        8.5136292929       11.1138589432
  H         8.8201345084        8.5827198078       10.5236527767
  H         8.3113757117        9.8672910946       11.4953447437
  H         7.5127194624        9.4644394589        9.8919968305
  H         9.4800136613       12.6771055309        9.6902288221
  H         8.1830766559       11.8267283145        8.6987753959
  H         8.0114220008       12.0531219002       10.5008708585
  H        10.8151690331        4.3908708259        7.8357452366
  H        11.9858380010        5.5367433243        8.7138133991
  H        12.0723314440        9.3613197771       11.9741255114
  H        12.0350614307       11.2642345522        9.3178857198
  C        14.1682174423       10.0701179505        5.1391190252
  H        20.0388668830       10.1363161466        7.4697931060
  H         8.4619118603        6.8116278549        7.8434270075
  H        14.6385341487        9.5852465115        4.3024846592
  H        13.1236386535        9.9458821609        5.1118821810
  H        14.3674907121       11.1456491940        5.0435430286
  H        10.1983878402       10.6770449662       10.6122460531
      57
 i =     1259, time =      629.500, E =      -287.9591002621
  C        17.0143934459       10.1762958314        5.6370817122
  C        16.2038362054        9.6436506743        6.6140408942
  C        16.7474487178        9.1865708500        7.8987429363
  C        18.1496625012        9.3650838549        8.1099199360
  C        18.9603899358        9.9862341017        7.1855973965
  C        18.3685699187       10.3408281490        5.9641604017
  C        15.9044903491        8.8669815067        9.0425887692
  C        14.4843282352        9.2378300419        8.9100595378
  C        14.0204126129        9.9540161303        7.6877251692
  C        14.7329161389        9.4151225445        6.4233195680
  C        13.6669975078        9.1002453944        9.9990893282
  C        12.1450395894        9.2584641202        9.9642260849
  C        11.7187472304       10.3075470221        8.9181559970
  C        12.4924097110       10.0811730175        7.5754213445
  C        11.5996287825        7.7700372537        9.6636795193
  C        10.4653352362        7.5339649095        8.7960054133
  C         9.8139965731        8.7180994224        8.1853463993
  C        10.1674716215       10.1259191001        8.6269724800
  N         9.4056349302       10.5761500132        9.8952090225
  C         8.7051764959       11.8903035743        9.6756921116
  O        11.5580693638        9.7553044172       11.2519907299
  O        12.2756774748        6.8042014711       10.0952542212
  C        10.2011667497        6.2622070148        8.2056360695
  O         8.9175886175        5.9530595603        7.9113302435
  O         8.8688402846        8.6365932064        7.3492600788
  O        14.0065142612        8.7341381204       11.2672699232
  O        14.4020243172        8.0075010249        6.3843904650
  O        16.3726546520        8.4421917746       10.1633296849
  O        18.6674104153        8.9579891535        9.2726112770
  N        11.1763364232        5.3635518442        7.9916478847
  C         8.4320867356        9.5897293756       10.4524877259
  H        16.6541600763       10.2940487900        4.6425628143
  H        19.1323814940       10.7229558153        5.1971285158
  H         9.8632445479       10.7269042736        7.8142914912
  H        15.0358473856        7.6057348985        5.7919070053
  H        14.3274904888       10.9577487817        7.7870391169
  H        12.2743995956       10.9923886237        6.9437749243
  H        12.1901343349        9.1508904587        7.0729446900
  H        17.8586886902        8.5698534065        9.8874498680
  H        15.0482757539        8.5176959724       11.1121456366
  H         8.8185306161        8.5832337150       10.5244647917
  H         8.3146108119        9.8599092439       11.4849241543
  H         7.5181374499        9.4553875436        9.8842341179
  H         9.4662782498       12.6734593565        9.6713728040
  H         8.1863293258       11.8254221677        8.6975939772
  H         8.0057787494       12.0417765083       10.4928379109
  H        10.8246700119        4.3882093083        7.8467238059
  H        11.9862265572        5.5257037604        8.7388041207
  H        12.0742246697        9.3684539215       11.9699495371
  H        12.0232570810       11.2700575748        9.3107952637
  C        14.1677149030       10.0719808753        5.1374509946
  H        20.0395115433       10.1445019915        7.4627531561
  H         8.4595839393        6.8115070805        7.8325865505
  H        14.6209034714        9.5919365166        4.3133955886
  H        13.1382810115        9.9481451791        5.1104267843
  H        14.3677503806       11.1316500846        5.0301825115
  H        10.1983605013       10.6862353955       10.6194332780
      57
 i =     1260, time =      630.000, E =      -287.9575982156
  C        17.0122059538       10.1750513530        5.6360821775
  C        16.2048460808        9.6428200440        6.6123080889
  C        16.7467722244        9.1859187434        7.8999400485
  C        18.1499487604        9.3658637585        8.1079795151
  C        18.9603386968        9.9849755788        7.1873489498
  C        18.3668789079       10.3434119924        5.9637984323
  C        15.9062206855        8.8683947720        9.0412559061
  C        14.4829503648        9.2356430221        8.9123436646
  C        14.0193476846        9.9543534597        7.6868418475
  C        14.7319793993        9.4136514510        6.4243123625
  C        13.6708503925        9.1028808393        9.9986239469
  C        12.1461649741        9.2604200547        9.9660999477
  C        11.7145040260       10.3069554858        8.9192076724
  C        12.4911401135       10.0768406881        7.5739145265
  C        11.6012574900        7.7724649461        9.6638638705
  C        10.4607657293        7.5315120222        8.7997629554
  C         9.8119505353        8.7187262039        8.1890139828
  C        10.1726991016       10.1252901803        8.6285476792
  N         9.4089964849       10.5755397304        9.8946487494
  C         8.7063494649       11.8856141904        9.6748462480
  O        11.5576843000        9.7553056922       11.2547320799
  O        12.2780150195        6.8009141756       10.0900349938
  C        10.2015439014        6.2655133430        8.2012975215
  O         8.9172196955        5.9554932497        7.9005624219
  O         8.8680532292        8.6386237833        7.3485806527
  O        14.0105671628        8.7372179786       11.2643430177
  O        14.3976639608        8.0108966673        6.3858453781
  O        16.3727779219        8.4416875911       10.1609448629
  O        18.6702151333        8.9547190004        9.2735815444
  N        11.1764345175        5.3622400132        8.0013984243
  C         8.4338678994        9.5924844239       10.4531293569
  H        16.6439877893       10.3057564340        4.6434369847
  H        19.1318761645       10.7329834991        5.2082085172
  H         9.8544817088       10.7234507926        7.8065170283
  H        15.0387002000        7.5977287694        5.7915714385
  H        14.3338602957       10.9636967215        7.7792154005
  H        12.2699295079       10.9957317256        6.9359734426
  H        12.1821938691        9.1583831620        7.0624491321
  H        17.8571619057        8.5624137240        9.8903864559
  H        15.0408456359        8.5221798848       11.1118767509
  H         8.8189210793        8.5829377786       10.5246809224
  H         8.3160568051        9.8536710225       11.4759667438
  H         7.5227801078        9.4481812687        9.8759975963
  H         9.4524479108       12.6702550428        9.6522760913
  H         8.1897644211       11.8245544494        8.6976671481
  H         7.9997263927       12.0308304082       10.4851629184
  H        10.8355267245        4.3874625566        7.8577261165
  H        11.9831003135        5.5140561936        8.7601392685
  H        12.0770837393        9.3749589742       11.9669485966
  H        12.0106822227       11.2772604554        9.3042371078
  C        14.1675520784       10.0739148338        5.1360657052
  H        20.0374211807       10.1523455320        7.4543368956
  H         8.4561846245        6.8132018922        7.8209853320
  H        14.6043299895        9.5969199786        4.3211491224
  H        13.1477312793        9.9492425970        5.1083895077
  H        14.3685797132       11.1188826513        5.0174211898
  H        10.1958727890       10.6944887630       10.6254608291
      57
 i =     1261, time =      630.500, E =      -287.9576363602
  C        17.0101745641       10.1736846483        5.6352677846
  C        16.2058034409        9.6417714019        6.6109321543
  C        16.7461174660        9.1854869808        7.9008959530
  C        18.1500430456        9.3664189552        8.1064658357
  C        18.9603980970        9.9838600487        7.1888462741
  C        18.3657680940       10.3461079152        5.9632641759
  C        15.9077863464        8.8699668602        9.0397584925
  C        14.4817034196        9.2333961737        8.9147792349
  C        14.0181839384        9.9546259779        7.6859626309
  C        14.7308136680        9.4123071131        6.4252073802
  C        13.6744044681        9.1055181471        9.9984633441
  C        12.1471756205        9.2623827232        9.9679505991
  C        11.7102725131       10.3059954197        8.9200305319
  C        12.4898060575       10.0726608486        7.5723128792
  C        11.6030853037        7.7746759392        9.6639953651
  C        10.4561910516        7.5296512746        8.8034463228
  C         9.8097612096        8.7190043547        8.1926944367
  C        10.1782923133       10.1246550373        8.6303384955
  N         9.4124165577       10.5749308412        9.8941297625
  C         8.7075280348       11.8808609805        9.6738685761
  O        11.5572795060        9.7552590320       11.2572222639
  O        12.2803068687        6.7977433162       10.0848144410
  C        10.2018194718        6.2687510285        8.1969375455
  O         8.9171089805        5.9578114861        7.8898096790
  O         8.8673342031        8.6405798505        7.3479875751
  O        14.0149353270        8.7402125594       11.2611839887
  O        14.3933112460        8.0142644672        6.3873024072
  O        16.3728871493        8.4411631199       10.1585950677
  O        18.6728986814        8.9513745855        9.2746954736
  N        11.1765363914        5.3608617716        8.0114927434
  C         8.4357092197        9.5950376863       10.4537571609
  H        16.6335284799       10.3186113254        4.6429508566
  H        19.1279898615       10.7421703689        5.2210946171
  H         9.8449788735       10.7220210930        7.7972280163
  H        15.0417347361        7.5890400331        5.7908501451
  H        14.3422571402       10.9728531306        7.7718593666
  H        12.2656589054       10.9960781322        6.9291993209
  H        12.1729147056        9.1661484102        7.0518986463
  H        17.8586106794        8.5568572290        9.8904266949
  H        15.0312442680        8.5269582237       11.1130828720
  H         8.8212997467        8.5819900473       10.5242965527
  H         8.3155606668        9.8489125338       11.4694136329
  H         7.5268523083        9.4429172979        9.8674594998
  H         9.4390727257       12.6679694973        9.6331523877
  H         8.1932454164       11.8239414799        8.6988389154
  H         7.9932846602       12.0203709507       10.4779514041
  H        10.8474386507        4.3883704718        7.8686465365
  H        11.9763052299        5.5020541987        8.7776991913
  H        12.0812328713        9.3806212952       11.9656070289
  H        11.9973919738       11.2856372526        9.2981758682
  C        14.1677370930       10.0758963510        5.1350620897
  H        20.0327601027       10.1597968639        7.4447109235
  H         8.4518237291        6.8166450463        7.8086079161
  H        14.5895361573        9.5993775793        4.3245898953
  H        13.1509533055        9.9491169171        5.1058451220
  H        14.3701757335       11.1084438635        5.0052531514
  H        10.1909567103       10.7017085102       10.6301784612
      57
 i =     1262, time =      631.000, E =      -287.9594889441
  C        17.0083011134       10.1722125154        5.6345973984
  C        16.2066875064        9.6404900281        6.6099288162
  C        16.7454994067        9.1852838978        7.9015869946
  C        18.1499511788        9.3667234229        8.1054226996
  C        18.9605370737        9.9829031689        7.1900429711
  C        18.3652026811       10.3489061759        5.9626044418
  C        15.9091794171        8.8716876526        9.0381155214
  C        14.4806099410        9.2311108323        8.9173117430
  C        14.0169424682        9.9548903410        7.6851006461
  C        14.7294268833        9.4111030880        6.4259922284
  C        13.6776294876        9.1081668528        9.9986156662
  C        12.1480757108        9.2643586610        9.9697840249
  C        11.7060738030       10.3046917457        8.9206193424
  C        12.4883973947       10.0686870980        7.5706026008
  C        11.6051145056        7.7766366233        9.6640747905
  C        10.4516290132        7.5284057305        8.8070528001
  C         9.8074086150        8.7189250386        8.1963914823
  C        10.1841963405       10.1240456888        8.6322747026
  N         9.4158970135       10.5743337150        9.8936614880
  C         8.7086721148       11.8760085271        9.6727472783
  O        11.5568485996        9.7551700243       11.2594516416
  O        12.2825492331        6.7946990961       10.0795757625
  C        10.2019760266        6.2718909044        8.1925820453
  O         8.9172549770        5.9600441195        7.8790241592
  O         8.8666920691        8.6424658202        7.3474936832
  O        14.0195801283        8.7431322363       11.2578140571
  O        14.3890113496        8.0175721118        6.3887129955
  O        16.3729891134        8.4406181375       10.1562676835
  O        18.6754573288        8.9479454288        9.2759359879
  N        11.1766559957        5.3594355901        8.0219506299
  C         8.4376132855        9.5973388736       10.4542890601
  H        16.6229413225       10.3325465229        4.6414750637
  H        19.1209970633       10.7506754402        5.2353964903
  H         9.8351522340       10.7220514083        7.7872508299
  H        15.0441070092        7.5802570000        5.7905312410
  H        14.3522962575       10.9843285699        7.7649585248
  H        12.2616853098       10.9931818624        6.9237388191
  H        12.1623136135        9.1738913854        7.0412702248
  H        17.8630443220        8.5532143433        9.8875352256
  H        15.0201208648        8.5318754412       11.1157618838
  H         8.8256035798        8.5806284809       10.5233158417
  H         8.3130091996        9.8458869298       11.4659889863
  H         7.5306008714        9.4396670861        9.8588020749
  H         9.4266263738       12.6670281363        9.6141695941
  H         8.1966054694       11.8233848645        8.7008796420
  H         7.9865105659       12.0104592367       10.4712505499
  H        10.8600799312        4.3905171897        7.8793652527
  H        11.9658680761        5.4899376907        8.7915214236
  H        12.0868557668        9.3853484991       11.9661826187
  H        11.9834036579       11.2948809771        9.2925284219
  C        14.1682400668       10.0778919954        5.1345066459
  H        20.0258653128       10.1668478336        7.4340677703
  H         8.4467270285        6.8215889504        7.7954359377
  H        14.5769981828        9.5987045356        4.3229302909
  H        13.1476193210        9.9478070147        5.1028743437
  H        14.3727059253       11.1012726098        4.9936398277
  H        10.1837572771       10.7078462638       10.6335454356
      57
 i =     1263, time =      631.500, E =      -287.9627616864
  C        17.0066013597       10.1706668182        5.6340291710
  C        16.2074719366        9.6389750659        6.6093172395
  C        16.7449385354        9.1853179953        7.9019868700
  C        18.1496820269        9.3667550119        8.1048898750
  C        18.9607077487        9.9821217363        7.1908871247
  C        18.3651325585       10.3517643599        5.9618820939
  C        15.9103819082        8.8735288503        9.0363677089
  C        14.4796981111        9.2288289798        8.9198649391
  C        14.0156598148        9.9552123978        7.6842771119
  C        14.7278407771        9.4100618022        6.4266495432
  C        13.6804709072        9.1108138827        9.9990830969
  C        12.1488624241        9.2663364037        9.9715911143
  C        11.7019686993       10.3030902559        8.9209683411
  C        12.4869180440       10.0649901035        7.5687923912
  C        11.6073293349        7.7783001094        9.6641025153
  C        10.4471352425        7.5278012315        8.8105481527
  C         9.8048970676        8.7184858671        8.2000773809
  C        10.1902973587       10.1234981866        8.6342640480
  N         9.4193995490       10.5737624002        9.8932505181
  C         8.7097396552       11.8710746070        9.6714911884
  O        11.5564004705        9.7550364629       11.2614080149
  O        12.2847189684        6.7918192849       10.0743498051
  C        10.2019955118        6.2748816751        8.1882946088
  O         8.9176488815        5.9622058444        7.8682562529
  O         8.8661384779        8.6442693114        7.3471143788
  O        14.0244086829        8.7459681539       11.2542889699
  O        14.3848393709        8.0207607661        6.3900238561
  O        16.3730878435        8.4400585449       10.1539657971
  O        18.6778730873        8.9444545598        9.2772718782
  N        11.1767956181        5.3580015627        8.0326922388
  C         8.4395640547        9.5993228068       10.4546639307
  H        16.6125219780       10.3473384556        4.6395046199
  H        19.1114192977       10.7586815521        5.2504483403
  H         9.8255400784       10.7229495185        7.7775396563
  H        15.0450676032        7.5719930980        5.7912895473
  H        14.3634344383       10.9969808339        7.7585519917
  H        12.2581037439       10.9870047053        6.9198125562
  H        12.1505315686        9.1812874160        7.0306575446
  H        17.8703459223        8.5514738519        9.8818187753
  H        15.0084372618        8.5366900102       11.1198421418
  H         8.8316766080        8.5791613924       10.5217657392
  H         8.3083715779        9.8447659774       11.4661113905
  H         7.5342491280        9.4385040829        9.8502871733
  H         9.4155818139       12.6677567816        9.5956470201
  H         8.1996223172       11.8226822178        8.7034785493
  H         7.9795667788       12.0012297996       10.4651183550
  H        10.8729849850        4.3933341424        7.8896452508
  H        11.9521076062        5.4780498767        8.8016742077
  H        12.0939001486        9.3891407829       11.9686552349
  H        11.9688508587       11.3045171878        9.2872336068
  C        14.1689916695       10.0798383655        5.1344223290
  H        20.0173088821       10.1734638633        7.4227280249
  H         8.4412630630        6.8275998025        7.7815822831
  H        14.5669897894        9.5946373387        4.3159484833
  H        13.1382108976        9.9454717343        5.0995911102
  H        14.3762559100       11.0980898728        4.9826419136
  H        10.1746065242       10.7128422001       10.6356031996
      57
 i =     1264, time =      632.000, E =      -287.9664568291
  C        17.0050704634       10.1690652257        5.6335130943
  C        16.2081421287        9.6372146441        6.6091011185
  C        16.7444487039        9.1855943657        7.9020797876
  C        18.1492459088        9.3665008746        8.1048841734
  C        18.9608500589        9.9815155059        7.1913446920
  C        18.3654835963       10.3546612628        5.9611620520
  C        15.9113915727        8.8754780133        9.0345441624
  C        14.4789807246        9.2265688281        8.9223910032
  C        14.0143607121        9.9556616843        7.6835036607
  C        14.7260632365        9.4091914987        6.4271722744
  C        13.6829120758        9.1134743102        9.9998652983
  C        12.1495429425        9.2683244148        9.9733826537
  C        11.6979762110       10.3012285516        8.9210808686
  C        12.4853580904       10.0615803285        7.5668793142
  C        11.6097351919        7.7796439263        9.6640797660
  C        10.4427151550        7.5278433275        8.8139359847
  C         9.8022096712        8.7176885238        8.2037637947
  C        10.1965401370       10.1230359235        8.6362378209
  N         9.4229130259       10.5732228464        9.8928913298
  C         8.7107114616       11.8660403825        9.6701049807
  O        11.5559508802        9.7548470917       11.2631182279
  O        12.2868170491        6.7891111393       10.0691135951
  C        10.2018624849        6.2777101650        8.1840924344
  O         8.9182797209        5.9643381683        7.8574442971
  O         8.8656758199        8.6459972864        7.3468582771
  O        14.0293651730        8.7487481219       11.2506319186
  O        14.3808142863        8.0238118399        6.3912072481
  O        16.3731864410        8.4394856774       10.1516644711
  O        18.6801627141        8.9408933514        9.2786814508
  N        11.1769452011        5.3565901010        8.0437432054
  C         8.4415637712        9.6009571076       10.4548593115
  H        16.6024776076       10.3628813560        4.6375709946
  H        19.0998766177       10.7665598510        5.2655975872
  H         9.8165729198       10.7241634320        7.7688919263
  H        15.0440646216        7.5646719496        5.7936305674
  H        14.3752098518       11.0097701077        7.7526088438
  H        12.2549309348       10.9776494163        6.9174734058
  H        12.1376325164        9.1881475291        7.0200780576
  H        17.8803575055        8.5515131613        9.8734684987
  H        14.9972477605        8.5411710369       11.1252325509
  H         8.8393693375        8.5779101265       10.5196782069
  H         8.3016574038        9.8455713702       11.4697605910
  H         7.5380422709        9.4394421466        9.8420717621
  H         9.4061353975       12.6703177455        9.5777008834
  H         8.2020948194       11.8216234142        8.7063056074
  H         7.9725841609       11.9927021527       10.4595031916
  H        10.8858125536        4.3961928064        7.8993448438
  H        11.9354357926        5.4666021033        8.8085390730
  H        12.1021880910        9.3921711832       11.9727511880
  H        11.9537245825       11.3141207149        9.2821592227
  C        14.1699061070       10.0816858465        5.1347713751
  H        20.0077372073       10.1797187415        7.4109244202
  H         8.4358070744        6.8342173833        7.7670336765
  H        14.5593341024        9.5872878167        4.3040141356
  H        13.1238267898        9.9423484550        5.0960812842
  H        14.3808586404       11.0991635672        4.9722167509
  H        10.1638757600       10.7167409913       10.6365402786
      57
 i =     1265, time =      632.500, E =      -287.9693075712
  C        17.0037202004       10.1674430999        5.6330085286
  C        16.2086790995        9.6352188274        6.6092809423
  C        16.7440486090        9.1861134824        7.9018530266
  C        18.1486605567        9.3659572614        8.1054101261
  C        18.9608920414        9.9810840368        7.1913832773
  C        18.3661619825       10.3575365665        5.9605238354
  C        15.9121958243        8.8775001312        9.0326973168
  C        14.4784742938        9.2243729990        8.9248174821
  C        14.0130826693        9.9562957855        7.6827989316
  C        14.7241218668        9.4085082792        6.4275499896
  C        13.6849150641        9.1161342351       10.0009498462
  C        12.1501173445        9.2703085324        9.9751503894
  C        11.6941600529       10.2991667181        8.9209609506
  C        12.4837251662       10.0584858913        7.5648869917
  C        11.6123106284        7.7806355151        9.6640077498
  C        10.4384196922        7.5285294864        8.8171834158
  C         9.7993624708        8.7165482223        8.2074226809
  C        10.2028008545       10.1226780210        8.6381143251
  N         9.4263794664       10.5727247764        9.8925750309
  C         8.7115697729       11.8609581483        9.6686122658
  O        11.5555296970        9.7545866917       11.2646027233
  O        12.2888225415        6.7866118052       10.0639010964
  C        10.2015650048        6.2803381394        8.1800370172
  O         8.9191301047        5.9664644227        7.8466443455
  O         8.8653091851        8.6476374951        7.3467351506
  O        14.0343321846        8.7514743014       11.2469064333
  O        14.3769861272        8.0266796707        6.3922348259
  O        16.3732851878        8.4389079803       10.1493619929
  O        18.6823271811        8.9372961410        9.2801229276
  N        11.1770753325        5.3552469752        8.0550033764
  C         8.4435912763        9.6022028276       10.4548852926
  H        16.5931260456       10.3788797015        4.6362247084
  H        19.0872621781       10.7746888550        5.2799132362
  H         9.8087438126       10.7252082059        7.7620859902
  H        15.0407580376        7.5586718015        5.7978464316
  H        14.3870442505       11.0215988593        7.7471703821
  H        12.2521807481       10.9654898371        6.9166874316
  H        12.1238579741        9.1942719886        7.0097069514
  H        17.8926966445        8.5531236107        9.8628994456
  H        14.9878801580        8.5450107007       11.1317396117
  H         8.8484217023        8.5772080154       10.5171241690
  H         8.2930231914        9.8481998322       11.4764685461
  H         7.5421477754        9.4424559790        9.8343746758
  H         9.3984208339       12.6746617414        9.5606458981
  H         8.2037963145       11.8200153561        8.7089860504
  H         7.9657988324       11.9849784489       10.4543851756
  H        10.8980954979        4.3984163885        7.9082092846
  H        11.9166668545        5.4559272336        8.8126318121
  H        12.1112999930        9.3946717447       11.9779464771
  H        11.9381937314       11.3231529041        9.2772299023
  C        14.1708813372       10.0833669290        5.1354618306
  H        19.9980098325       10.1856491608        7.3990311096
  H         8.4308126399        6.8408955204        7.7519428673
  H        14.5536801079        9.5771987654        4.2881657693
  H        13.1061442402        9.9387699952        5.0924690902
  H        14.3864065758       11.1043213323        4.9624718437
  H        10.1521601449       10.7195838340       10.6366461811
      57
 i =     1266, time =      633.000, E =      -287.9703187198
  C        17.0025343653       10.1658021525        5.6324721135
  C        16.2090786564        9.6329615168        6.6098524052
  C        16.7437473026        9.1868829846        7.9012959897
  C        18.1479357646        9.3651171761        8.1064681261
  C        18.9607579560        9.9808111669        7.1909814565
  C        18.3670744244       10.3603828784        5.9600362277
  C        15.9127999122        8.8796002761        9.0308438401
  C        14.4781793867        9.2222385940        8.9271257185
  C        14.0118339497        9.9571722547        7.6821650045
  C        14.7220058022        9.4080114172        6.4277832140
  C        13.6864916882        9.1188337302       10.0023405829
  C        12.1505983118        9.2723140032        9.9769224664
  C        11.6905057341       10.2969234043        8.9206125591
  C        12.4819946423       10.0556502615        7.5628047173
  C        11.6150842144        7.7812697186        9.6638858699
  C        10.4342090194        7.5298592943        8.8203251890
  C         9.7963184346        8.7150638318        8.2111008378
  C        10.2090841571       10.1224251632        8.6398619052
  N         9.4298044640       10.5722653441        9.8922792641
  C         8.7123260332       11.8557931730        9.6670067347
  O        11.5551636468        9.7542320072       11.2659206175
  O        12.2907572297        6.7843054660       10.0586384349
  C        10.2010883488        6.2827877368        8.1761049333
  O         8.9202020799        5.9686535899        7.8356897873
  O         8.8650334508        8.6492112804        7.3467498485
  O        14.0392926350        8.7542065819       11.2430994527
  O        14.3733122729        8.0293854668        6.3931126356
  O        16.3733849775        8.4383227076       10.1470087642
  O        18.6844230723        8.9336310290        9.2815772125
  N        11.1771376515        5.3539843075        8.0665883232
  C         8.4456651650        9.6030608711       10.4547834398
  H        16.5845734373       10.3953519648        4.6359383318
  H        19.0743151164       10.7836836790        5.2926931490
  H         9.8023255679       10.7257208288        7.7576052188
  H        15.0349649637        7.5541010097        5.8041115738
  H        14.3986353546       11.0317588078        7.7421733349
  H        12.2497696659       10.9508377307        6.9172801872
  H        12.1092117369        9.1996550596        6.9995515625
  H        17.9070642742        8.5560180352        9.8504803733
  H        14.9815007165        8.5479800169       11.1392618875
  H         8.8587337536        8.5773429784       10.5141413437
  H         8.2825338317        9.8524924662       11.4855437949
  H         7.5467652786        9.4475375511        9.8272183576
  H         9.3922443553       12.6806303936        9.5444480222
  H         8.2045574189       11.8176477952        8.7112160059
  H         7.9593245065       11.9779897138       10.4496198410
  H        10.9096577629        4.3994399573        7.9161738077
  H        11.8964845142        5.4461372170        8.8148197219
  H        12.1209010970        9.3969775696       11.9836928242
  H        11.9221323172       11.3312867873        9.2722813824
  C        14.1718410237       10.0848610075        5.1363776288
  H        19.9888427473       10.1914368244        7.3871804661
  H         8.4266137996        6.8472585385        7.7361615141
  H        14.5493993541        9.5649746300        4.2695064858
  H        13.0866666349        9.9350240941        5.0888036229
  H        14.3928125968       11.1130650359        4.9533589473
  H        10.1399152554       10.7215119519       10.6363214283
      57
 i =     1267, time =      633.500, E =      -287.9690923557
  C        17.0015297303       10.1641838789        5.6318842043
  C        16.2093279170        9.6304742131        6.6107948041
  C        16.7435613043        9.1878916152        7.9004140053
  C        18.1471012879        9.3639971943        8.1080270524
  C        18.9603749825        9.9806851779        7.1901315321
  C        18.3681031958       10.3631179452        5.9597785162
  C        15.9131911284        8.8817312942        9.0290466946
  C        14.4781022192        9.2202171267        8.9292413077
  C        14.0106508883        9.9583153076        7.6816188679
  C        14.7197558400        9.4077132267        6.4278670715
  C        13.6876157374        9.1215441695       10.0040061142
  C        12.1509853229        9.2743141311        9.9786818328
  C        11.6870937099       10.2945691140        8.9200461405
  C        12.4801856074       10.0530728569        7.5606799616
  C        11.6180142718        7.7815265752        9.6637151021
  C        10.4301480920        7.5317980015        8.8233169823
  C         9.7931201641        8.7132728118        8.2147510132
  C        10.2152373011       10.1222751741        8.6414153411
  N         9.4331009469       10.5718518952        9.8919842352
  C         8.7129795299       11.8506548265        9.6653177076
  O        11.5548910278        9.7537674546       11.2670972120
  O        12.2925943706        6.7822347535       10.0533792042
  C        10.2004318480        6.2850224658        8.1723710172
  O         8.9214772981        5.9709171801        7.8246951513
  O         8.8648496818        8.6506988386        7.3469069654
  O        14.0441130845        8.7569333310       11.2392912668
  O        14.3698312283        8.0318883330        6.3938349676
  O        16.3734834336        8.4377420406       10.1446149345
  O        18.6864660905        8.9299667045        9.2829799307
  N        11.1770571808        5.3528357504        8.0782994347
  C         8.4477511263        9.6035175743       10.4546172472
  H        16.5771225004       10.4119044173        4.6371251936
  H        19.0621129352       10.7939712602        5.3029011958
  H         9.7977066343       10.7254241386        7.7559175090
  H        15.0268333674        7.5510517609        5.8122751539
  H        14.4094311354       11.0394363651        7.7376956152
  H        12.2476389384       10.9345161444        6.9189605265
  H        12.0940951545        9.2042033334        6.9899207176
  H        17.9226176683        8.5597296137        9.8370550855
  H        14.9793312101        8.5498017962       11.1475021529
  H         8.8699512589        8.5785601239       10.5108529109
  H         8.2705626991        9.8581304123       11.4958645639
  H         7.5519263325        9.4545411383        9.8207725293
  H         9.3874545460       12.6877691373        9.5294969210
  H         8.2042129082       11.8143798736        8.7126753200
  H         7.9534475754       11.9718455851       10.4451822004
  H        10.9200820287        4.3988058371        7.9229795113
  H        11.8763144249        5.4376077381        8.8161693211
  H        12.1303852675        9.3993678696       11.9892665400
  H        11.9058394136       11.3380286098        9.2672950869
  C        14.1726975334       10.0861247384        5.1373641614
  H        19.9811703529       10.1971222729        7.3757910141
  H         8.4236167961        6.8528390840        7.7199314776
  H        14.5459487121        9.5516303009        4.2497391476
  H        13.0673241201        9.9314851438        5.0852224566
  H        14.3997668887       11.1243961372        4.9451149420
  H        10.1279667226       10.7226358914       10.6360520650
      57
 i =     1268, time =      634.000, E =      -287.9660456328
  C        17.0007094626       10.1626092847        5.6312324598
  C        16.2094227694        9.6277702210        6.6120830892
  C        16.7435008065        9.1891312468        7.8992162091
  C        18.1461832796        9.3626128917        8.1100524720
  C        18.9596820747        9.9806878236        7.1888358989
  C        18.3691463446       10.3656949816        5.9598091708
  C        15.9133649975        8.8838691952        9.0273454926
  C        14.4782391886        9.2183353252        8.9311216638
  C        14.0095512023        9.9597409691        7.6811676672
  C        14.7173914093        9.4076167781        6.4278027655
  C        13.6882899960        9.1242647785       10.0059233070
  C        12.1512838977        9.2763023580        9.9804299225
  C        11.6839625986       10.2921463932        8.9192703915
  C        12.4783010164       10.0507032945        7.5585452097
  C        11.6210839676        7.7814027856        9.6634941999
  C        10.4262535627        7.5343111046        8.8261507973
  C         9.7897834231        8.7112045163        8.2183645896
  C        10.2211791525       10.1222121912        8.6427429886
  N         9.4362182001       10.5714850188        9.8916648690
  C         8.7135428920       11.8456067444        9.6635514330
  O        11.5547430239        9.7531771289       11.2681698674
  O        12.2943304732        6.7804115312       10.0481182257
  C        10.1995952216        6.2870388743        8.1688643013
  O         8.9229509844        5.9732826127        7.8136614978
  O         8.8647534929        8.6520976407        7.3472083072
  O        14.0487368679        8.7596660305       11.2355188960
  O        14.3665264140        8.0341870724        6.3944189010
  O        16.3735792108        8.4371716297       10.1421682190
  O        18.6885092268        8.9263421314        9.2842737341
  N        11.1767392179        5.3518047161        8.0900327960
  C         8.4498368543        9.6035832586       10.4544594635
  H        16.5709314086       10.4283283332        4.6400749118
  H        19.0514788047       10.8060178913        5.3097880843
  H         9.7951157561       10.7241618098        7.7572526094
  H        15.0166860961        7.5493952733        5.8220481554
  H        14.4190687958       11.0441396382        7.7337643885
  H        12.2456615069       10.9173636227        6.9213196664
  H        12.0787885865        9.2079343522        6.9810395063
  H        17.9384204945        8.5636861882        9.8235312646
  H        14.9821198548        8.5503302963       11.1562348555
  H         8.8818226280        8.5810265191       10.5073651625
  H         8.2574339405        9.8647893179       11.5063058054
  H         7.5576459068        9.4633229347        9.8150806162
  H         9.3837316403       12.6955588224        9.5159946178
  H         8.2026681500       11.8100796012        8.7131521021
  H         7.9483696909       11.9665659773       10.4409990240
  H        10.9291669054        4.3963034525        7.9284995874
  H        11.8575672495        5.4305972364        8.8180253227
  H        12.1392770612        9.4021124422       11.9940525505
  H        11.8894718042       11.3430599615        9.2622263027
  C        14.1733908072       10.0871513460        5.1382761201
  H        19.9756943860       10.2027950109        7.3651157209
  H         8.4221064720        6.8573419752        7.7033264226
  H        14.5427812728        9.5380665036        4.2303478034
  H        13.0496342668        9.9284539412        5.0818169400
  H        14.4069802169       11.1371971003        4.9379036938
  H        10.1170230714       10.7231119030       10.6363591396
      57
 i =     1269, time =      634.500, E =      -287.9620922547
  C        17.0000680058       10.1610774785        5.6305105176
  C        16.2093628679        9.6248349238        6.6137006908
  C        16.7435728939        9.1906053905        7.8977047082
  C        18.1451998069        9.3609678558        8.1125259780
  C        18.9586293524        9.9808013339        7.1870920812
  C        18.3701329027       10.3681084846        5.9601636548
  C        15.9133183444        8.8860167808        9.0257547846
  C        14.4785840743        9.2165970862        8.9327517330
  C        14.0085350248        9.9614674634        7.6808111068
  C        14.7149041914        9.4077222533        6.4275924265
  C        13.6885323743        9.1270253957       10.0080878775
  C        12.1515027979        9.2782937913        9.9821875148
  C        11.6811139917       10.2896628400        8.9182842317
  C        12.4763239554       10.0484505795        7.5564148352
  C        11.6243083808        7.7808998202        9.6632175051
  C        10.4224953948        7.5373864517        8.8288531599
  C         9.7862890210        8.7088685781        8.2219735358
  C        10.2269016979       10.1222105289        8.6438416851
  N         9.4391448102       10.5711606720        9.8912947379
  C         8.7140354320       11.8406586171        9.6616849310
  O        11.5547440658        9.7524422554       11.2691813408
  O        12.2959838333        6.7788219260       10.0427983570
  C        10.1985729045        6.2888607116        8.1655708382
  O         8.9246379556        5.9757910738        7.8024692765
  O         8.8647381586        8.6534209038        7.3476578324
  O        14.0531937236        8.7624372451       11.2317736405
  O        14.3633299798        8.0363167461        6.3948993680
  O        16.3736728792        8.4366098631       10.1396320203
  O        18.6906426085        8.9227622904        9.2854075137
  N        11.1760721384        5.3508658741        8.1017956789
  C         8.4519350895        9.6032782741       10.4543809545
  H        16.5660378763       10.4446224769        4.6449923528
  H        19.0428772859       10.8202985739        5.3129272851
  H         9.7946747186       10.7218676757        7.7616961849
  H        15.0049340647        7.5488243577        5.8330785640
  H        14.4273588542       11.0456177061        7.7303681502
  H        12.2436517105       10.9001448134        6.9238787737
  H        12.0634180071        9.2109377130        6.9730465956
  H        17.9534870491        8.5672466148        9.8108225224
  H        14.9901050320        8.5495568495       11.1653386674
  H         8.8942433127        8.5848568805       10.5037525080
  H         8.2433474638        9.8722136108       11.5158968114
  H         7.5639464345        9.4738109985        9.8100786042
  H         9.3806722692       12.7035104061        9.5039787856
  H         8.1998727306       11.8045938131        8.7125387487
  H         7.9442126797       11.9621045571       10.4369636504
  H        10.9369053250        4.3919522657        7.9327208441
  H        11.8415100687        5.4252717370        8.8218836652
  H        12.1472766495        9.4054546796       11.9975949712
  H        11.8730253270       11.3462099330        9.2570007890
  C        14.1738845726       10.0879606681        5.1389915997
  H        19.9728389153       10.2085734025        7.3552345041
  H         8.4222724603        6.8606333440        7.6862232229
  H        14.5394129464        9.5249512850        4.2124334391
  H        13.0346393813        9.9261522727        5.0786315706
  H        14.4142335357       11.1504473238        4.9318206279
  H        10.1076211479       10.7231020590       10.6377439347
      57
 i =     1270, time =      635.000, E =      -287.9584902446
  C        16.9996126908       10.1596094012        5.6297372707
  C        16.2091498230        9.6217044088        6.6156002804
  C        16.7437818234        9.1922918901        7.8959116183
  C        18.1441870792        9.3590942655        8.1153856271
  C        18.9572069637        9.9810094652        7.1849333333
  C        18.3710022437       10.3703291967        5.9608430704
  C        15.9130462226        8.8881434923        9.0243098295
  C        14.4791224886        9.2150356778        8.9340929366
  C        14.0076153010        9.9634728755        7.6805535061
  C        14.7123263615        9.4080280066        6.4272418375
  C        13.6883599085        9.1298090447       10.0104575985
  C        12.1516461920        9.2802687212        9.9839448421
  C        11.6785988132       10.2871595086        8.9171003142
  C        12.4742719711       10.0462545487        7.5543445103
  C        11.6276454080        7.7800308019        9.6628814117
  C        10.4189066039        7.5409586187        8.8314062643
  C         9.7826787188        8.7063158266        8.2255474342
  C        10.2323036763       10.1222364356        8.6447010021
  N         9.4418265752       10.5708814316        9.8908606742
  C         8.7144645259       11.8359041975        9.6597162938
  O        11.5549131724        9.7515599298       11.2701479646
  O        12.2975461026        6.7774756640       10.0374530969
  C        10.1973792110        6.2904825934        8.1625314966
  O         8.9265260685        5.9784279323        7.7911933366
  O         8.8647968534        8.6546585250        7.3482520469
  O        14.0574732244        8.7652209475       11.2281101884
  O        14.3602165217        8.0382849236        6.3953123096
  O        16.3737649276        8.4360636805       10.1370149523
  O        18.6929297601        8.9192977759        9.2863054252
  N        11.1749553172        5.3499959178        8.1133898832
  C         8.4540248020        9.6026330882       10.4544478136
  H        16.5625200274       10.4605341779        4.6518923263
  H        19.0366058643       10.8368575338        5.3121410637
  H         9.7964509847       10.7186080123        7.7691274879
  H        14.9923624502        7.5488960116        5.8446788786
  H        14.4340244517       11.0437480079        7.7275630477
  H        12.2414305175       10.8839894614        6.9260484310
  H        12.0483816639        9.2132588804        6.9662253096
  H        17.9664096797        8.5696366413        9.8001577976
  H        15.0028340393        8.5476224139       11.1745323633
  H         8.9069183593        8.5900254681       10.5001550843
  H         8.2287428434        9.8800405669       11.5236111372
  H         7.5706958277        9.4857432362        9.8057543105
  H         9.3779299237       12.7109929958        9.4936859956
  H         8.1958794681       11.7978817104        8.7108376368
  H         7.9411474172       11.9584929382       10.4330595892
  H        10.9432315987        4.3860824871        7.9356061215
  H        11.8295703050        5.4218715391        8.8291146822
  H        12.1540422278        9.4095170653       11.9995044796
  H        11.8568004775       11.3473359045        9.2516608087
  C        14.1741462441       10.0885665341        5.1393941961
  H        19.9728168130       10.2144236892        7.3463438489
  H         8.4242339133        6.8626241854        7.6687776562
  H        14.5355282744        9.5130633976        4.1971921229
  H        13.0233792881        9.9248005053        5.0757588407
  H        14.4211955292       11.1629587496        4.9270697331
  H        10.1003626120       10.7227475900       10.6405998943
      57
 i =     1271, time =      635.500, E =      -287.9564342568
  C        16.9993466078       10.1582137770        5.6289422051
  C        16.2087884080        9.6184069165        6.6177328648
  C        16.7441276920        9.1941700628        7.8938725407
  C        18.1431786540        9.3570215159        8.1185726424
  C        18.9554324348        9.9812994445        7.1823989806
  C        18.3717301217       10.3723628077        5.9618124417
  C        15.9125453094        8.8902317022        9.0230289855
  C        14.4798356620        9.2136736097        8.9351231446
  C        14.0067942743        9.9657268638        7.6803943944
  C        14.7096798607        9.4085291793        6.4267583004
  C        13.6878009218        9.1326100695       10.0129942963
  C        12.1517197570        9.2822150845        9.9856985846
  C        11.6764505367       10.2846581968        8.9157277984
  C        12.4721560895       10.0440444672        7.5523820000
  C        11.6310613111        7.7788169778        9.6624794089
  C        10.4155007999        7.5449649996        8.8338082253
  C         9.7789832535        8.7035928279        8.2290703562
  C        10.2373183442       10.1222477970        8.6453312717
  N         9.4442374104       10.5706499644        9.8903611555
  C         8.7148351774       11.8314091935        9.6576276669
  O        11.5552598925        9.7505305937       11.2710810107
  O        12.2990192340        6.7763678226       10.0320946423
  C        10.1960303825        6.2919116737        8.1597670587
  O         8.9286077314        5.9811750490        7.7798630568
  O         8.8649210753        8.6558066936        7.3489868585
  O        14.0616178271        8.7679956007       11.2245680740
  O        14.3571351353        8.0401184470        6.3957037336
  O        16.3738582164        8.4355361119       10.1343200146
  O        18.6954388339        8.9160009949        9.2869025815
  N        11.1733137479        5.3491576374        8.1246921316
  C         8.4560957982        9.6016872266       10.4547128090
  H        16.5603651534       10.4759188077        4.6606670963
  H        19.0325376416       10.8555214597        5.3076765214
  H         9.8004024967       10.7145513282        7.7792550820
  H        14.9798574302        7.5490307282        5.8560843069
  H        14.4389098011       11.0386268933        7.7253894468
  H        12.2388038102       10.8699330840        6.9272394262
  H        12.0340069350        9.2149611805        6.9607990700
  H        17.9758931849        8.5701392885        9.7926376669
  H        15.0193258984        8.5448063701       11.1835445641
  H         8.9196243905        8.5964195950       10.4966996518
  H         8.2139950083        9.8879627836       11.5286511988
  H         7.5777410661        9.4988637745        9.8020339829
  H         9.3751754820       12.7174533896        9.4852560044
  H         8.1908059336       11.7899223846        8.7081664019
  H         7.9392795558       11.9557312229       10.4292764678
  H        10.9481951775        4.3792260332        7.9372096347
  H        11.8226653111        5.4205400364        8.8407009780
  H        12.1593986516        9.4143545319       11.9995816772
  H        11.8410465453       11.3464322516        9.2462563293
  C        14.1741597611       10.0889925907        5.1393964960
  H        19.9754898405       10.2202704845        7.3385300606
  H         8.4280074784        6.8633635681        7.6510659414
  H        14.5309147522        9.5029789838        4.1854746605
  H        13.0165155491        9.9245530258        5.0732660945
  H        14.4275979520       11.1737389239        4.9237946680
  H        10.0956188415       10.7221590859       10.6451448376
      57
 i =     1272, time =      636.000, E =      -287.9565809308
  C        16.9992710705       10.1568876229        5.6281636203
  C        16.2082840730        9.6149598107        6.6200523608
  C        16.7446080650        9.1962237159        7.8916224565
  C        18.1422041001        9.3547720905        8.1220385743
  C        18.9533440852        9.9816636162        7.1795275006
  C        18.3723238816       10.3742471792        5.9630082326
  C        15.9118113229        8.8922769314        9.0219145937
  C        14.4807032891        9.2125247362        8.9358331913
  C        14.0060643215        9.9681946169        7.6803298649
  C        14.7069751577        9.4092205499        6.4261483576
  C        13.6868883364        9.1354346524       10.0156669471
  C        12.1517297401        9.2841283369        9.9874517966
  C        11.6746888598       10.2821606648        8.9141696848
  C        12.4699783942       10.0417496994        7.5505625068
  C        11.6345322615        7.7772828129        9.6620011764
  C        10.4122746357        7.5493535469        8.8360716545
  C         9.7752201702        8.7007385741        8.2325403792
  C        10.2419108955       10.1221949924        8.6457608938
  N         9.4463792840       10.5704704159        9.8898090939
  C         8.7151483094       11.8272101156        9.6553856734
  O        11.5557859613        9.7493560097       11.2719857214
  O        12.3004146657        6.7754823414       10.0267152480
  C        10.1945418934        6.2931641663        8.1572813349
  O         8.9308849126        5.9840175087        7.7684558240
  O         8.8651017795        8.6568668244        7.3498596103
  O        14.0657075096        8.7707471052       11.2211738295
  O        14.3540154155        8.0418576802        6.3961240974
  O        16.3739582148        8.4350263454       10.1315434768
  O        18.6982277800        8.9128986404        9.2871544499
  N        11.1711097381        5.3483070715        8.1356803829
  C         8.4581484412        9.6004834616       10.4552144929
  H        16.5594875430       10.4907444614        4.6711177942
  H        19.0301973656       10.8759371791        5.3001183053
  H         9.8064019355       10.7099562074        7.7916552189
  H        14.9683091841        7.5485821748        5.8665355447
  H        14.4419649967       11.0305260533        7.7238790163
  H        12.2355868695       10.8588224115        6.9269341703
  H        12.0205389825        9.2161047668        6.9569320888
  H        17.9810026803        8.5682199892        9.7890567115
  H        15.0383325456        8.5414658793       11.1921022905
  H         8.9322194093        8.6038604864       10.4934962695
  H         8.1993906444        9.8957448150       11.5304535041
  H         7.5849277521        9.5129466486        9.7987990208
  H         9.3721261827       12.7224480737        9.4787445095
  H         8.1848095854       11.7806988569        8.7047288791
  H         7.9386592996       11.9537998816       10.4256134815
  H        10.9519194349        4.3720198792        7.9376519758
  H        11.8210311435        5.4213298791        8.8570152260
  H        12.1633315820        9.4199640699       11.9978059479
  H        11.8259557900       11.3436044987        9.2408417651
  C        14.1739214462       10.0892655687        5.1389370735
  H        19.9804287458       10.2259997800        7.3317888736
  H         8.4335321074        6.8630169185        7.6330721374
  H        14.5254464523        9.4950827725        4.1778258834
  H        13.0143883286        9.9255125452        5.0711990308
  H        14.4332450526       11.1820302292        4.9220840448
  H        10.0935179022       10.7213999217       10.6513868982
      57
 i =     1273, time =      636.500, E =      -287.9587812112
  C        16.9993878587       10.1556446238        5.6274630890
  C        16.2076527533        9.6114416559        6.6224682975
  C        16.7452082186        9.1983985711        7.8892417807
  C        18.1413086140        9.3524076864        8.1256746123
  C        18.9510382739        9.9820912603        7.1764142714
  C        18.3728006162       10.3760068687        5.9643228655
  C        15.9108545988        8.8942444224        9.0209770383
  C        14.4816859853        9.2116189882        8.9362109352
  C        14.0054233030        9.9707854996        7.6803543219
  C        14.7042684501        9.4100827513        6.4254299804
  C        13.6856764139        9.1382411558       10.0183961053
  C        12.1516826630        9.2859709416        9.9891767086
  C        11.6733573650       10.2797016743        8.9124554285
  C        12.4677761891       10.0393587496        7.5489411047
  C        11.6379711979        7.7754872862        9.6614426915
  C        10.4092767540        7.5539919398        8.8381752627
  C         9.7714726727        8.6978437863        8.2358959199
  C        10.2459815001       10.1220228110        8.6460264540
  N         9.4482363473       10.5703524313        9.8892439146
  C         8.7153941301       11.8234014554        9.6529914818
  O        11.5564745632        9.7480633622       11.2728422209
  O        12.3017235323        6.7748121236       10.0214010656
  C        10.1929594954        6.2942377653        8.1551140412
  O         8.9333256241        5.9868899625        7.7571364166
  O         8.8653259441        8.6578228166        7.3508510811
  O        14.0697581311        8.7734114483       11.2180129934
  O        14.3508404075        8.0435130960        6.3966123110
  O        16.3740707473        8.4345405220       10.1287332222
  O        18.7012698620        8.9100493579        9.2870425995
  N        11.1683937248        5.3474180945        8.1462109513
  C         8.4601494828        9.5990907569       10.4559656633
  H        16.5597542884       10.5047807840        4.6827511350
  H        19.0289285841       10.8972038977        5.2904371070
  H         9.8141140466       10.7052636689        7.8055227214
  H        14.9587293128        7.5469472905        5.8751685829
  H        14.4431820723       11.0200545302        7.7230878446
  H        12.2317031604       10.8514408812        6.9247764212
  H        12.0084152906        9.2167122087        6.9548030705
  H        17.9813096610        8.5636950749        9.7897968347
  H        15.0581831957        8.5380473115       11.1997529155
  H         8.9443808311        8.6119591735       10.4907030258
  H         8.1854254425        9.9030665596       11.5286554772
  H         7.5919662883        9.5275068329        9.7959667548
  H         9.3686266964       12.7255619328        9.4742596651
  H         8.1781965637       11.7703892550        8.7008590912
  H         7.9392959600       11.9527037337       10.4221569758
  H        10.9544942998        4.3652652046        7.9370920157
  H        11.8242031930        5.4241863849        8.8773875918
  H        12.1659022803        9.4261727754       11.9943677767
  H        11.8119763464       11.3391181734        9.2355874589
  C        14.1734439425       10.0894063592        5.1379891027
  H        19.9868878830       10.2313524262        7.3261834901
  H         8.4405626272        6.8618609888        7.6150641296
  H        14.5191861801        9.4897425816        4.1746675362
  H        13.0170814086        9.9277148705        5.0696258694
  H        14.4379005954       11.1871558436        4.9220043572
  H        10.0939908164       10.7204993435       10.6589846039
      57
 i =     1274, time =      637.000, E =      -287.9621433582
  C        16.9996995154       10.1544551155        5.6268875468
  C        16.2068942403        9.6078285102        6.6249581360
  C        16.7459263294        9.2007015761        7.8867468377
  C        18.1405078846        9.3499205410        8.1294792155
  C        18.9485584901        9.9825855249        7.1730696809
  C        18.3732018627       10.3777310690        5.9656751377
  C        15.9096620261        8.8961632378        9.0201866545
  C        14.4827688147        9.2109532021        8.9362676451
  C        14.0048418518        9.9734718321        7.6804594058
  C        14.7015347919        9.4111185349        6.4246014364
  C        13.6841903561        9.1410721791       10.0211814419
  C        12.1515847686        9.2877607607        9.9908963944
  C        11.6724487911       10.2772333255        8.9105650227
  C        12.4655178131       10.0368183218        7.5475057204
  C        11.6413906351        7.7734459581        9.6607825948
  C        10.4064604874        7.5588794250        8.8401675836
  C         9.7677133410        8.6949155347        8.2391759007
  C        10.2495713120       10.1216672021        8.6461884104
  N         9.4498671371       10.5703033030        9.8887026210
  C         8.7155663033       11.8199448133        9.6503761877
  O        11.5573186026        9.7466471759       11.2736476614
  O        12.3029804534        6.7743228553       10.0160817228
  C        10.1912870443        6.2951662962        8.1532298405
  O         8.9359769606        5.9898127388        7.7457207329
  O         8.8655860314        8.6586886624        7.3519688404
  O        14.0739013562        8.7760067684       11.2150738745
  O        14.3475066320        8.0451370108        6.3972086098
  O        16.3742066123        8.4340685015       10.1258585682
  O        18.7045825293        8.9073991974        9.2865842341
  N        11.1651831813        5.3464469302        8.1565140215
  C         8.4621266310        9.5975417766       10.4569809875
  H        16.5609746934       10.5182774056        4.6953138275
  H        19.0279409931       10.9189342977        5.2794604848
  H         9.8233163579       10.7008693734        7.8203005153
  H        14.9515964808        7.5436497478        5.8816001846
  H        14.4427058670       11.0077262880        7.7230389920
  H        12.2270484163       10.8479640064        6.9205942674
  H        11.9976510714        9.2168057393        6.9544485540
  H        17.9771570983        8.5566532128        9.7946569840
  H        15.0778875356        8.5348771798       11.2062683695
  H         8.9561891223        8.6204958006       10.4883804800
  H         8.1721229834        9.9098859170       11.5231123585
  H         7.5987859613        9.5424785919        9.7933593445
  H         9.3645076134       12.7266244889        9.4716935849
  H         8.1711091077       11.7589107216        8.6968186530
  H         7.9411548406       11.9523985851       10.4189102537
  H        10.9561066065        4.3595141131        7.9357080993
  H        11.8311618067        5.4290372778        8.9010693355
  H        12.1673993166        9.4329214388       11.9895424061
  H        11.7991190472       11.3332212901        9.2305242250
  C        14.1727404755       10.0894388175        5.1365289284
  H        19.9941676287       10.2362087213        7.3215650077
  H         8.4489712718        6.8602345100        7.5967513466
  H        14.5121037203        9.4869916740        4.1760361790
  H        13.0244202666        9.9311997261        5.0685494342
  H        14.4415384678       11.1888596384        4.9235485014
  H        10.0967550324       10.7194217118       10.6675992483
      57
 i =     1275, time =      637.500, E =      -287.9653336562
  C        17.0002051581       10.1533133430        5.6265040121
  C        16.2060236435        9.6041779030        6.6274423531
  C        16.7467435825        9.2030882284        7.8842125714
  C        18.1398356700        9.3473561712        8.1333693566
  C        18.9460059539        9.9831399541        7.1695784699
  C        18.3735580185       10.3794719914        5.9669526970
  C        15.9082456881        8.8980212235        9.0195263045
  C        14.4839111065        9.2105417141        8.9360138630
  C        14.0042980122        9.9761545010        7.6806339302
  C        14.6988106065        9.4123096659        6.4236776963
  C        13.6824855691        9.1439065636       10.0239592596
  C        12.1514441004        9.2894732450        9.9925937174
  C        11.6719797166       10.2747561182        8.9085178611
  C        12.4632176306       10.0341616929        7.5462621701
  C        11.6447217436        7.7712219536        9.6600109864
  C        10.4038451272        7.5639064002        8.8420533282
  C         9.7640007179        8.6920285891        8.2423422280
  C        10.2526420398       10.1210647597        8.6463129979
  N         9.4512993332       10.5703337782        9.8882445171
  C         8.7156491975       11.8168731487        9.6475282879
  O        11.5582871282        9.7451352080       11.2743717898
  O        12.3041938539        6.7739915386       10.0108106516
  C        10.1895681922        6.2959603597        8.1516370631
  O         8.9388371037        5.9927388109        7.7342903930
  O         8.8658687149        8.6594568167        7.3531965196
  O        14.0781655151        8.7784953790       11.2124142962
  O        14.3439964524        8.0467283465        6.3979229802
  O        16.3743755400        8.4336099757       10.1229562646
  O        18.7080766139        8.9049370688        9.2858300927
  N        11.1615829873        5.3453815658        8.1666088903
  C         8.4640621570        9.5959019023       10.4582399772
  H        16.5629099856       10.5312097756        4.7082183743
  H        19.0265010193       10.9402273696        5.2682427011
  H         9.8335255473       10.6973522076        7.8349943479
  H        14.9472590884        7.5385247971        5.8855558370
  H        14.4407497270       10.9944753804        7.7237717035
  H        12.2217012124       10.8483485996        6.9145267276
  H        11.9884885060        9.2163669931        6.9558901552
  H        17.9694953752        8.5476217113        9.8029274392
  H        15.0961997310        8.5323110589       11.2112577944
  H         8.9674788461        8.6290207905       10.4866415663
  H         8.1597719229        9.9160520353       11.5139470307
  H         7.6051801072        9.5574603310        9.7908687567
  H         9.3597681573       12.7255334155        9.4709809919
  H         8.1638492886       11.7464467591        8.6929653233
  H         7.9441415309       11.9528586354       10.4159738969
  H        10.9568772442        4.3553700393        7.9336987237
  H        11.8404700324        5.4356879233        8.9264671084
  H        12.1681749068        9.4399560006       11.9838328348
  H        11.7877007807       11.3263454691        9.2258164523
  C        14.1718480276       10.0893807845        5.1345800780
  H        20.0013867472       10.2403257269        7.3178928261
  H         8.4584103919        6.8585716911        7.5782373669
  H        14.5043900793        9.4868400800        4.1818054674
  H        13.0358805862        9.9359097512        5.0679952598
  H        14.4440884373       11.1870003587        4.9266580863
  H        10.1013732816       10.7181270846       10.6765734546
      57
 i =     1276, time =      638.000, E =      -287.9672280929
  C        17.0009093437       10.1521932732        5.6263732372
  C        16.2050442148        9.6004938466        6.6298780213
  C        16.7476501875        9.2055479871        7.8816793342
  C        18.1393125015        9.3447212666        8.1373215068
  C        18.9434419442        9.9837547540        7.1659755702
  C        18.3738984276       10.3813044833        5.9680695534
  C        15.9066013520        8.8998370896        9.0189612363
  C        14.4850860996        9.2103888258        8.9354646541
  C        14.0037548621        9.9787640010        7.6808670577
  C        14.6960911948        9.4136538898        6.4226605886
  C        13.6805943173        9.1467654672       10.0267068479
  C        12.1512677162        9.2911090651        9.9942760494
  C        11.6719515068       10.2722278682        8.9063042536
  C        12.4608523782       10.0314133177        7.5451791927
  C        11.6479431108        7.7688520277        9.6591057848
  C        10.4014083018        7.5690353795        8.8438693122
  C         9.7603381239        8.6892155425        8.2454040835
  C        10.2552147775       10.1201439742        8.6464756333
  N         9.4525891278       10.5704541832        9.8879252196
  C         8.7156258800       11.8141566882        9.6444005287
  O        11.5593566097        9.7435356130       11.2749895569
  O        12.3053938636        6.7737865810       10.0055643665
  C        10.1878235713        6.2966440546        8.1503140785
  O         8.9419478449        5.9956603519        7.7227715519
  O         8.8661642212        8.6601316693        7.3545344783
  O        14.0826282158        8.7808819976       11.2100470832
  O        14.3402651977        8.0482902332        6.3987533662
  O        16.3745905652        8.4331568728       10.1200226562
  O        18.7116922020        8.9026000659        9.2848403724
  N        11.1576534706        5.3442073734        8.1766722893
  C         8.4659674833        9.5942107143       10.4597216994
  H        16.5653214993       10.5437827568        4.7210339853
  H        19.0239613094       10.9605473065        5.2575886204
  H         9.8443497059       10.6952763296        7.8487610465
  H        14.9455808580        7.5316754793        5.8871809777
  H        14.4375924302       10.9811954927        7.7253304276
  H        12.2157533238       10.8521763474        6.9068780650
  H        11.9809758455        9.2153463813        6.9591000217
  H        17.9595403550        8.5372161415        9.8136915512
  H        15.1123906657        8.5305988520       11.2144471829
  H         8.9782775768        8.6371923993       10.4855586826
  H         8.1484134981        9.9215707003       11.5013816095
  H         7.6110787605        9.5722740771        9.7883656604
  H         9.3544293813       12.7223218551        9.4719811805
  H         8.1566043428       11.7330258028        8.6895791675
  H         7.9481627329       11.9540556453       10.4134166828
  H        10.9569255170        4.3532216496        7.9312255017
  H        11.8507441161        5.4440033019        8.9522745969
  H        12.1686926599        9.4470902138       11.9777754102
  H        11.7778441383       11.3188806658        9.2215636785
  C        14.1708047199       10.0892472967        5.1321646910
  H        20.0078204189       10.2435443324        7.3150588865
  H         8.4686344918        6.8573209292        7.5593383534
  H        14.4962001694        9.4891359310        4.1916799132
  H        13.0507960126        9.9418066516        5.0679653757
  H        14.4455864513       11.1816534780        4.9312632420
  H        10.1073900485       10.7165498119       10.6853146073
      57
 i =     1277, time =      638.500, E =      -287.9671475197
  C        17.0018122755       10.1510758415        5.6265567151
  C        16.2039648936        9.5968060632        6.6322049519
  C        16.7486292719        9.2080533972        7.8792067852
  C        18.1389618371        9.3420392876        8.1412865918
  C        18.9409379454        9.9844242299        7.1623199495
  C        18.3742400967       10.3832843367        5.9689416663
  C        15.9047380891        8.9016176909        9.0184577357
  C        14.4862565787        9.2105012490        8.9346403287
  C        14.0031741077        9.9812047279        7.6811453677
  C        14.6933906029        9.4151415734        6.4215578764
  C        13.6785600189        9.1496501006       10.0293826856
  C        12.1510644264        9.2926558281        9.9959381104
  C        11.6723661810       10.2696200870        8.9039290253
  C        12.4584130689       10.0286393261        7.5442226781
  C        11.6510080574        7.7663916221        9.6580492308
  C        10.3991453742        7.5741927932        8.8456417273
  C         9.7567559567        8.6865305791        8.2483477904
  C        10.2572933952       10.1188398876        8.6467515148
  N         9.4537830461       10.5706736144        9.8878024729
  C         8.7154756300       11.8117752510        9.6409717172
  O        11.5604934586        9.7418676045       11.2754671247
  O        12.3066048418        6.7736780447       10.0003573449
  C        10.1860879405        6.2972347742        8.1492477434
  O         8.9453254725        5.9985432517        7.7111914834
  O         8.8664597841        8.6607114508        7.3559736886
  O        14.0873249935        8.7831583391       11.2080002845
  O        14.3363171215        8.0497956457        6.3996734773
  O        16.3748643347        8.4327040970       10.1170756588
  O        18.7153403778        8.9003382991        9.2836859533
  N        11.1534725193        5.3429293247        8.1867966714
  C         8.4678408057        9.5925144080       10.4613800108
  H        16.5679553715       10.5561245188        4.7332476046
  H        19.0198219042       10.9792963553        5.2482512147
  H         9.8553149919       10.6952307581        7.8606556068
  H        14.9461055845        7.5235432609        5.8868869285
  H        14.4335877591       10.9689776084        7.7277567281
  H        12.2093981715       10.8587667006        6.8981726622
  H        11.9751849453        9.2136645960        6.9639899231
  H        17.9486201651        8.5261782156        9.8258819976
  H        15.1258181651        8.5299480181       11.2155688623
  H         8.9885430305        8.6446129105       10.4852086642
  H         8.1381163865        9.9264654480       11.4858930168
  H         7.6164123130        9.5866375083        9.7857614038
  H         9.3486299021       12.7171571500        9.4745177255
  H         8.1495917651       11.7187782615        8.6869292002
  H         7.9530819517       11.9559572002       10.4113373060
  H        10.9563398731        4.3533401408        7.9284397236
  H        11.8606575686        5.4538024606        8.9771459292
  H        12.1694653392        9.4540759686       11.9720060704
  H        11.7697390935       11.3112905098        9.2179010206
  C        14.1696678917       10.0890516848        5.1293411135
  H        20.0127941330       10.2457038117        7.3129862418
  H         8.4793325235        6.8569466242        7.5399870726
  H        14.4878165899        9.4935895851        4.2051105379
  H        13.0681442080        9.9487830042        5.0684572616
  H        14.4461077912       11.1731070493        4.9372358718
  H        10.1143100012       10.7146396313       10.6931734976
      57
 i =     1278, time =      639.000, E =      -287.9651146368
  C        17.0029061653       10.1499486909        5.6271066739
  C        16.2028003314        9.5931626280        6.6343531967
  C        16.7496574408        9.2105642406        7.8768672468
  C        18.1388058711        9.3393464417        8.1451967084
  C        18.9385667356        9.9851363204        7.1586878131
  C        18.3745876548       10.3854472454        5.9694957050
  C        15.9026791954        8.9033616020        9.0179821538
  C        14.4873773723        9.2108832780        8.9335700302
  C        14.0025180363        9.9833685997        7.6814528599
  C        14.6907356668        9.4167554163        6.4203829676
  C        13.6764360027        9.1525466773       10.0319328767
  C        12.1508452691        9.2940928442        9.9975657463
  C        11.6732184648       10.2669171189        8.9014110053
  C        12.4559040268       10.0259345377        7.5433570964
  C        11.6538545771        7.7639110341        9.6568295476
  C        10.3970604263        7.5792780292        8.8473910319
  C         9.7533031084        8.6840416505        8.2511438068
  C        10.2588742145       10.1171053013        8.6472054614
  N         9.4549191743       10.5709974876        9.8879281762
  C         8.7151763417       11.8097072786        9.6372478555
  O        11.5616581283        9.7401578642       11.2757693648
  O        12.3078470254        6.7736361523        9.9952298078
  C        10.1844055714        6.2977480196        8.1484252884
  O         8.9489522159        6.0013364430        7.6996507336
  O         8.8667406169        8.6611910627        7.3574970222
  O        14.0922545487        8.7853097141       11.2063058184
  O        14.3321979337        8.0511965112        6.4006380063
  O        16.3752077494        8.4322490101       10.1141486326
  O        18.7189242135        8.8981152186        9.2824401324
  N        11.1491274898        5.3415717560        8.1969997844
  C         8.4696726515        9.5908602221       10.4631428670
  H        16.5705634316       10.5682961293        4.7443436697
  H        19.0137630529       10.9959006314        5.2408701721
  H         9.8659375386       10.6977175928        7.8697924486
  H        14.9481110294        7.5148411307        5.8853023746
  H        14.4291442780       10.9589966456        7.7310740012
  H        12.2028998293       10.8672282505        6.8890873848
  H        11.9711670495        9.2112250581        6.9703905057
  H        17.9379855647        8.5152696929        9.8384140482
  H        15.1359942264        8.5305023910       11.2144176832
  H         8.9981805178        8.6508836750       10.4856585064
  H         8.1289273148        9.9308041667       11.4682418236
  H         7.6211384149        9.6001987863        9.7830097102
  H         9.3426223681       12.7103693521        9.4783543371
  H         8.1430328964       11.7039229620        8.6852406524
  H         7.9587189970       11.9585153237       10.4098435972
  H        10.9551893725        4.3558163904        7.9254741104
  H        11.8690633468        5.4648545853        8.9998651516
  H        12.1710000153        9.4606460215       11.9671795123
  H        11.7635871198       11.3040685474        9.2149709568
  C        14.1685136189       10.0888075251        5.1262081703
  H        20.0157546906       10.2466759409        7.3116139090
  H         8.4901682253        6.8578701359        7.5202092468
  H        14.4796433096        9.4997215650        4.2212272024
  H        13.0865238498        9.9566558698        5.0694552586
  H        14.4457912761       11.1619124721        4.9443757590
  H        10.1216304549       10.7123761776       10.6995273398
      57
 i =     1279, time =      639.500, E =      -287.9617660394
  C        17.0041756893       10.1488042123        5.6280585877
  C        16.2015671826        9.5896134526        6.6362562123
  C        16.7507092669        9.2130386815        7.8747321797
  C        18.1388618243        9.3366807180        8.1489818971
  C        18.9363879321        9.9858747110        7.1551557945
  C        18.3749351874       10.3878134663        5.9696778300
  C        15.9004565038        8.9050657520        9.0175011594
  C        14.4884014173        9.2115349933        8.9322892995
  C        14.0017522474        9.9851578733        7.6817725546
  C        14.6881540976        9.4184753084        6.4191512717
  C        13.6742768960        9.1554379466       10.0343047438
  C        12.1506228800        9.2953982280        9.9991430171
  C        11.6744938729       10.2641098085        8.8987753444
  C        12.4533357995       10.0234002969        7.5425473429
  C        11.6564208401        7.7614844653        9.6554383945
  C        10.3951568536        7.5841872306        8.8491369142
  C         9.7500305957        8.6818156412        8.2537621642
  C        10.2599542068       10.1149174905        8.6478807745
  N         9.4560296517       10.5714267172        9.8883420828
  C         8.7147059636       11.8079189707        9.6332522251
  O        11.5628142110        9.7384319302       11.2758687850
  O        12.3091402023        6.7736311279        9.9902245267
  C        10.1828217825        6.2981996588        8.1478299958
  O         8.9527929783        6.0039944536        7.6882467928
  O         8.8669910840        8.6615652793        7.3590842276
  O        14.0973967785        8.7873243713       11.2049867335
  O        14.3279703716        8.0524388367        6.4015938502
  O        16.3756293592        8.4317900856       10.1112768560
  O        18.7223585894        8.8959024270        9.2811696483
  N        11.1446972300        5.3401734974        8.2072631416
  C         8.4714555891        9.5892861785       10.4649203468
  H        16.5729396142       10.5803193537        4.7539150014
  H        19.0056477086       11.0099210667        5.2359017079
  H         9.8758371820       10.7030375033        7.8755460219
  H        14.9507450118        7.5063984097        5.8831570248
  H        14.4246600902       10.9523181292        7.7352840628
  H        12.1965357665       10.8765828142        6.8803324068
  H        11.9689157029        9.2079195895        6.9780664973
  H        17.9286516193        8.5051602173        9.8503254763
  H        15.1426513085        8.5323311496       11.2108862324
  H         9.0070796222        8.6556771833       10.4869564060
  H         8.1208130689        9.9347245576       11.4494024074
  H         7.6252678380        9.6126079286        9.7800982912
  H         9.3367419264       12.7024321080        9.4832015902
  H         8.1371094031       11.6887089940        8.6846612135
  H         7.9648748742       11.9616680363       10.4090293671
  H        10.9535282901        4.3605426787        7.9224258143
  H        11.8750887095        5.4769079917        9.0194947380
  H        12.1737197130        9.4665798294       11.9638478038
  H        11.7595427061       11.2976594846        9.2128889442
  C        14.1674279719       10.0885286357        5.1228953775
  H        20.0163360884       10.2463913147        7.3108861439
  H         8.5008562941        6.8604042615        7.5000630806
  H        14.4721660111        9.5068595755        4.2388660118
  H        13.1042644195        9.9651961308        5.0709300704
  H        14.4448494921       11.1488655439        4.9524312262
  H        10.1289001597       10.7097720540       10.7038714719
      57
 i =     1280, time =      640.000, E =      -287.9580386462
  C        17.0056154526       10.1476258176        5.6294421619
  C        16.2002664390        9.5861596960        6.6378787147
  C        16.7517729070        9.2154689270        7.8728404922
  C        18.1391429622        9.3340443355        8.1526230566
  C        18.9344160514        9.9866296026        7.1517495211
  C        18.3752721837       10.3904206912        5.9694564943
  C        15.8980782892        8.9067481255        9.0169780236
  C        14.4892949220        9.2124627070        8.9308198077
  C        14.0008400854        9.9865213201        7.6820920435
  C        14.6856378777        9.4203032004        6.4178626196
  C        13.6721070742        9.1583436198       10.0364810225
  C        12.1504081214        9.2965673679       10.0006745490
  C        11.6761886401       10.2611592142        8.8960166202
  C        12.4506904006       10.0211002333        7.5417529499
  C        11.6586835165        7.7591523584        9.6538522293
  C        10.3934102263        7.5888842040        8.8509224856
  C         9.7469460818        8.6798866075        8.2562090342
  C        10.2605405512       10.1122527416        8.6488008251
  N         9.4571540178       10.5719636694        9.8890762493
  C         8.7140363210       11.8063433341        9.6289687577
  O        11.5639496777        9.7366878328       11.2757515055
  O        12.3105201755        6.7736351136        9.9853155577
  C        10.1813593623        6.2986121869        8.1474335683
  O         8.9568612838        6.0065203860        7.6769012998
  O         8.8671983123        8.6618336519        7.3607346875
  O        14.1027863502        8.7892205768       11.2040393934
  O        14.3236450711        8.0534876665        6.4025011039
  O        16.3761404965        8.4313209999       10.1084557547
  O        18.7256166766        8.8936504825        9.2799137275
  N        11.1401855130        5.3387640345        8.2176888939
  C         8.4732105115        9.5877971578       10.4666341413
  H        16.5749750158       10.5923198790        4.7618326740
  H        18.9953930878       11.0212514611        5.2335519204
  H         9.8849257106       10.7112946497        7.8777228297
  H        14.9532074668        7.4989133884        5.8811285916
  H        14.4203948273       10.9496688379        7.7404221721
  H        12.1904793868       10.8860019365        6.8724532042
  H        11.9683467757        9.2035856413        6.9868411639
  H        17.9212394297        8.4962584047        9.8609846577
  H        15.1458093306        8.5354616352       11.2049098897
  H         9.0152279236        8.6588256361       10.4891534956
  H         8.1135532694        9.9384803182       11.4302406363
  H         7.6289128005        9.6236953097        9.7770050291
  H         9.3313050018       12.6938184878        9.4888016315
  H         8.1318744853       11.6731940427        8.6852482976
  H         7.9714341327       11.9653859514       10.4089550053
  H        10.9513736982        4.3673001075        7.9193087452
  H        11.8782111516        5.4898623970        9.0356359487
  H        12.1779273711        9.4718154090       11.9623270084
  H        11.7576586741       11.2923275819        9.2117046452
  C        14.1664830720       10.0882243872        5.1195112566
  H        20.0143749682       10.2448335746        7.3107484830
  H         8.5113403238        6.8647467247        7.4793750916
  H        14.4658338704        9.5142587213        4.2568545047
  H        13.1197974253        9.9742686117        5.0728648787
  H        14.4435474639       11.1347882860        4.9612274020
  H        10.1358455800       10.7068382673       10.7059043892
      57
 i =     1281, time =      640.500, E =      -287.9548969961
  C        17.0072021863       10.1464147221        5.6312610241
  C        16.1989105849        9.5828324945        6.6391741829
  C        16.7528272184        9.2178265999        7.8712459924
  C        18.1396581550        9.3314631243        8.1560668156
  C        18.9326693703        9.9873816532        7.1485216501
  C        18.3755768880       10.3932723905        5.9688167382
  C        15.8955770946        8.9084093868        9.0163843112
  C        14.4900147247        9.2136662735        8.9291958023
  C        13.9997634109        9.9874222539        7.6823974578
  C        14.6832007100        9.4222252977        6.4165285353
  C        13.6699681245        9.1612562184       10.0384267098
  C        12.1502150917        9.2975833093       10.0021502689
  C        11.6782842481       10.2580607637        8.8931572043
  C        12.4479783794       10.0191118325        7.5409487669
  C        11.6606003859        7.7569742032        9.6520629630
  C        10.3918121599        7.5932911776        8.8527736337
  C         9.7440864445        8.6783053543        8.2584682721
  C        10.2606229027       10.1091357131        8.6499523768
  N         9.4583136913       10.5726031274        9.8901468607
  C         8.7131439110       11.8049247230        9.6244289848
  O        11.5650543383        9.7349333462       11.2754172674
  O        12.3120094309        6.7736231319        9.9805192014
  C        10.1800528914        6.2990042458        8.1472124601
  O         8.9611384887        6.0089057149        7.6656186145
  O         8.8673465848        8.6619916099        7.3624327564
  O        14.1084000458        8.7910008909       11.2034655679
  O        14.3192675954        8.0543039672        6.4033165240
  O        16.3767456271        8.4308410528       10.1057040971
  O        18.7286619072        8.8913376262        9.2787135285
  N        11.1356196941        5.3373937419        8.2282826943
  C         8.4749474625        9.5864002311       10.4681833678
  H        16.5766142345       10.6042427352        4.7680406217
  H        18.9831283924       11.0297970636        5.2339032561
  H         9.8931959681       10.7222578210        7.8764494986
  H        14.9547844261        7.4930589772        5.8798138959
  H        14.4165164638       10.9514858211        7.7464603625
  H        12.1849264609       10.8946604610        6.8659859167
  H        11.9693667604        9.1980837209        6.9964454820
  H        17.9162305696        8.4889466946        9.8698148488
  H        15.1455984691        8.5398485323       11.1965302330
  H         9.0225047575        8.6602173929       10.4922809943
  H         8.1069372395        9.9423383360       11.4118703690
  H         7.6321805524        9.6331941968        9.7737554330
  H         9.3267184288       12.6851374092        9.4948366535
  H         8.1273849685       11.6575749524        8.6869854385
  H         7.9782404956       11.9696052125       10.4096616137
  H        10.9487443373        4.3756836843        7.9161199875
  H        11.8780813950        5.5034996155        9.0479419899
  H        12.1837026825        9.4763286934       11.9627246697
  H        11.7579862875       11.2882736645        9.2114442818
  C        14.1657498140       10.0879039967        5.1162094233
  H        20.0098862008       10.2420380275        7.3111695452
  H         8.5215666129        6.8709103368        7.4581976932
  H        14.4612063497        9.5209820488        4.2736879603
  H        13.1314321100        9.9836671584        5.0752286305
  H        14.4422122596       11.1207764076        4.9705028731
  H        10.1422167913       10.7036405057       10.7054290100
      57
 i =     1282, time =      641.000, E =      -287.9532255384
  C        17.0089005567       10.1451842833        5.6334930493
  C        16.1975172722        9.5796701775        6.6401009752
  C        16.7538483052        9.2200785829        7.8699999017
  C        18.1404090452        9.3289702861        8.1592498573
  C        18.9311541135        9.9881067040        7.1455278922
  C        18.3758193983       10.3963480547        5.9677671980
  C        15.8929978916        8.9100425220        9.0156996825
  C        14.4905170549        9.2151396362        8.9274576739
  C        13.9985227691        9.9878610001        7.6826763910
  C        14.6808617319        9.4242208968        6.4151657932
  C        13.6679054654        9.1641577797       10.0401066664
  C        12.1500592238        9.2984264058       10.0035554477
  C        11.6807498478       10.2548312218        8.8902334884
  C        12.4452242077       10.0175036931        7.5401209939
  C        11.6621311822        7.7550107754        9.6500728693
  C        10.3903561015        7.5973220369        8.8547088815
  C         9.7414960810        8.6771211363        8.2605189949
  C        10.2601883440       10.1056312498        8.6512891798
  N         9.4595176557       10.5733333985        9.8915520837
  C         8.7120121089       11.8036110485        9.6196911904
  O        11.5661282767        9.7331760063       11.2748837114
  O        12.3136220923        6.7735741989        9.9758630240
  C        10.1789371110        6.2993945666        8.1471415356
  O         8.9655904838        6.0111430561        7.6544234274
  O         8.8674198330        8.6620340935        7.3641566664
  O        14.1141836774        8.7926654930       11.2032608669
  O        14.3148906438        8.0548581820        6.4040032336
  O        16.3774430633        8.4303528948       10.1030454213
  O        18.7314615807        8.8889567370        9.2776049174
  N        11.1310283073        5.3361228046        8.2390141162
  C         8.4766754573        9.5850958757       10.4694647495
  H        16.5778748245       10.6159160702        4.7726299430
  H        18.9691648252       11.0355977510        5.2368508046
  H         9.9007661973       10.7353697743        7.8722188693
  H        14.9549277300        7.4893600033        5.8796647746
  H        14.4130398918       10.9577483517        7.7533122976
  H        12.1800432802       10.9018338640        6.8613661497
  H        11.9718503639        9.1913059861        7.0065670306
  H        17.9139299289        8.4835147625        9.8763702651
  H        15.1423453804        8.5453689794       11.1858981766
  H         9.0287436234        8.6598507116       10.4963468794
  H         8.1007330316        9.9465739297       11.3954547886
  H         7.6351898454        9.6408381031        9.7704009974
  H         9.3234015296       12.6770389808        9.5009640104
  H         8.1236559723       11.6420937584        8.6897649083
  H         7.9851376614       11.9742393015       10.4111492595
  H        10.9456635041        4.3851402955        7.9128271218
  H        11.8745713603        5.5175405999        9.0562439568
  H        12.1908795026        9.4801769431       11.9648782391
  H        11.7605230037       11.2855629630        9.2120809984
  C        14.1652745277       10.0875719739        5.1131564222
  H        20.0030975167       10.2381040392        7.3121316869
  H         8.5315470134        6.8787154972        7.4366963911
  H        14.4588420774        9.5260287606        4.2877714522
  H        13.1377428434        9.9931837436        5.0779805856
  H        14.4412105341       11.1080605033        4.9799637838
  H        10.1478417590       10.7002858913       10.7024129172
      57
 i =     1283, time =      641.500, E =      -287.9534961500
  C        17.0106837707       10.1439452762        5.6361169296
  C        16.1960933786        9.5766803093        6.6406357757
  C        16.7548219263        9.2222141241        7.8691336604
  C        18.1413976125        9.3265768649        8.1621374001
  C        18.9298461637        9.9887849143        7.1427902130
  C        18.3759654595       10.3996373923        5.9663301849
  C        15.8903670965        8.9116518582        9.0149050891
  C        14.4907653800        9.2168870298        8.9256313284
  C        13.9971234092        9.9878818122        7.6829221295
  C        14.6786178896        9.4262850832        6.4137808424
  C        13.6659433525        9.1670537084       10.0415066493
  C        12.1499550507        9.2990849707       10.0048871189
  C        11.6835697653       10.2514719518        8.8872619566
  C        12.4424333601       10.0163119568        7.5392572090
  C        11.6632580656        7.7532986397        9.6478730015
  C        10.3890208650        7.6009329409        8.8567590852
  C         9.7391947454        8.6763645348        8.2623615062
  C        10.2592228069       10.1017994114        8.6527547302
  N         9.4607759604       10.5741445904        9.8932870770
  C         8.7106223178       11.8023443569        9.6147845559
  O        11.5671929790        9.7314038788       11.2741788587
  O        12.3153810952        6.7734720501        9.9713312154
  C        10.1780314592        6.2998058837        8.1471948464
  O         8.9702128667        6.0132494465        7.6432572320
  O         8.8674031351        8.6619566319        7.3658987264
  O        14.1201184777        8.7942316586       11.2034114859
  O        14.3105211537        8.0551396191        6.4045410714
  O        16.3782323311        8.4298569705       10.1004762770
  O        18.7340173527        8.8864869633        9.2766062522
  N        11.1263895414        5.3350021527        8.2499391916
  C         8.4784198385        9.5838661159       10.4703994166
  H        16.5788529716       10.6271934598        4.7758730444
  H        18.9538333514       11.0389124504        5.2421235934
  H         9.9079168466       10.7499573768        7.8657586108
  H        14.9532928033        7.4881110961        5.8809588675
  H        14.4097880417       10.9680329365        7.7609049057
  H        12.1759028051       10.9070111021        6.8588552321
  H        11.9756784876        9.1831217811        7.0169856045
  H        17.9144751511        8.4801011417        9.8804055282
  H        15.1365552418        8.5518821976       11.1731480797
  H         9.0338152947        8.6578292590       10.5013791640
  H         8.0946562028        9.9514752862       11.3818907983
  H         7.6380920418        9.6464635854        9.7669730804
  H         9.3216961825       12.6700499942        9.5069031773
  H         8.1206150562       11.6268487231        8.6934198327
  H         7.9920551908       11.9792325579       10.4133867759
  H        10.9421334481        4.3951235584        7.9093406604
  H        11.8677283160        5.5318069632        9.0606356324
  H        12.1991490728        9.4835265050       11.9684061690
  H        11.7652342466       11.2840852750        9.2135380193
  C        14.1650597645       10.0872204825        5.1104763737
  H        19.9943718860       10.2331497286        7.3136417651
  H         8.5414587036        6.8878991050        7.4148974529
  H        14.4591863056        9.5285387690        4.2977973180
  H        13.1379190845       10.0027382687        5.0810979581
  H        14.4409022163       11.0977411934        4.9894106015
  H        10.1526975099       10.6968810477       10.6969606748
      57
 i =     1284, time =      642.000, E =      -287.9557424387
  C        17.0125101388       10.1427230107        5.6390831121
  C        16.1946559915        9.5738875534        6.6407593231
  C        16.7557282323        9.2242108881        7.8686776352
  C        18.1426154139        9.3243094213        8.1646748665
  C        18.9287155200        9.9893904432        7.1403418611
  C        18.3759730492       10.4030939006        5.9645568931
  C        15.8877301577        8.9132282877        9.0139935899
  C        14.4907233295        9.2189015592        8.9237531901
  C        13.9955904667        9.9875587350        7.6831296355
  C        14.6764795358        9.4283987744        6.4123903155
  C        13.6641159307        9.1699288002       10.0426081441
  C        12.1499181102        9.2995425264       10.0061326269
  C        11.6867074612       10.2480161693        8.8842826177
  C        12.4396325818       10.0155632511        7.5383576733
  C        11.6639630297        7.7518782765        9.6454729759
  C        10.3877915233        7.6040615400        8.8589388678
  C         9.7372177498        8.6760654520        8.2639854750
  C        10.2577214417       10.0977393046        8.6542727154
  N         9.4620814686       10.5750180711        9.8953238452
  C         8.7089739872       11.8010872024        9.6097782687
  O        11.5682715399        9.7296139212       11.2733443236
  O        12.3172930136        6.7733067365        9.9669351096
  C        10.1773569529        6.3002597337        8.1473457655
  O         8.9749625401        6.0152313039        7.6321570219
  O         8.8672817406        8.6617545791        7.3676395855
  O        14.1261344416        8.7957084491       11.2038991730
  O        14.3061853946        8.0551481406        6.4049168513
  O        16.3791037974        8.4293588510       10.0980063213
  O        18.7363209627        8.8839288986        9.2757365304
  N        11.1217013385        5.3340879432        8.2610320234
  C         8.4801920382        9.5826994409       10.4709237389
  H        16.5796850208       10.6377936865        4.7781108537
  H        18.9376872885       11.0401299295        5.2492446115
  H         9.9149112582       10.7651336937        7.8579670581
  H        14.9497453252        7.4894250703        5.8837972974
  H        14.4064824247       10.9815061060        7.7690775146
  H        12.1725593168       10.9097929832        6.8586114705
  H        11.9807183344        9.1734963065        7.0274394865
  H        17.9179108433        8.4787895321        9.8817584265
  H        15.1289603286        8.5591504101       11.1585348293
  H         9.0375421279        8.6543466999       10.5073662694
  H         8.0885157130        9.9572306245       11.3719387149
  H         7.6410121163        9.6498952368        9.7635266824
  H         9.3218720402       12.6646288131        9.5123559992
  H         8.1181633760       11.6120229937        8.6976924928
  H         7.9989068845       11.9844925690       10.4162896802
  H        10.9381907361        4.4050139567        7.9055806999
  H        11.8578097019        5.5460150354        9.0613245959
  H        12.2080126519        9.4865631469       11.9727484028
  H        11.7720229428       11.2836150262        9.2156861407
  C        14.1650680684       10.0868317351        5.1082772773
  H        19.9842902973       10.2273627614        7.3157188019
  H         8.5514672790        6.8980419726        7.3930099208
  H        14.4625260812        9.5278764782        4.3027531640
  H        13.1318286425       10.0122398990        5.0845276756
  H        14.4416144846       11.0908457669        4.9986119089
  H        10.1568262492       10.6935783523       10.6893484049
      57
 i =     1285, time =      642.500, E =      -287.9593448172
  C        17.0143293962       10.1415515809        5.6423198787
  C        16.1932287081        9.5713221107        6.6404647810
  C        16.7565456767        9.2260431818        7.8686517379
  C        18.1440428294        9.3222012154        8.1668019600
  C        18.9277220344        9.9898952422        7.1382151545
  C        18.3757956568       10.4066413142        5.9625282952
  C        15.8851429664        8.9147545993        9.0129697913
  C        14.4903609321        9.2211658131        8.9218654773
  C        13.9939623575        9.9869905447        7.6832965709
  C        14.6744626558        9.4305334946        6.4110171503
  C        13.6624594410        9.1727557063       10.0433971486
  C        12.1499632197        9.2997830072       10.0072744409
  C        11.6901086038       10.2445188627        8.8813501190
  C        12.4368612844       10.0152628178        7.5374322694
  C        11.6642382770        7.7507835269        9.6428988430
  C        10.3866554097        7.6066462274        8.8612482908
  C         9.7356027456        8.6762429059        8.2653789343
  C        10.2556985583       10.0935739658        8.6557599232
  N         9.4634127619       10.5759281545        9.8976119340
  C         8.7070879661       11.7998239574        9.6047673904
  O        11.5693868238        9.7278093925       11.2724300555
  O        12.3193502475        6.7730760472        9.9626986189
  C        10.1769293529        6.3007753195        8.1475679878
  O         8.9797755249        6.0170968774        7.6212178969
  O         8.8670431057        8.6614249918        7.3693534092
  O        14.1321266910        8.7971028862       11.2046975842
  O        14.3019159048        8.0548992145        6.4051287924
  O        16.3800396920        8.4288677116       10.0956498558
  O        18.7383643397        8.8812984703        9.2750111338
  N        11.1169684853        5.3334298904        8.2722069452
  C         8.4819896876        9.5815916371       10.4710069087
  H        16.5805296073       10.6473670022        4.7797310683
  H        18.9214665460       11.0398114135        5.2575198808
  H         9.9219636167       10.7799243490        7.8498023844
  H        14.9443890425        7.4931881867        5.8880854215
  H        14.4027919019       10.9970274175        7.7776001883
  H        12.1700252213       10.9099477457        6.8606487437
  H        11.9868267253        9.1625097606        7.0376681189
  H        17.9241662892        8.4795727274        9.8803956676
  H        15.1205302715        8.5668486508       11.1424068772
  H         9.0397475781        8.6496816897       10.5142548116
  H         8.0822457463        9.9638828689       11.3660301477
  H         7.6440458249        9.6509996972        9.7601257668
  H         9.3240507204       12.6610639637        9.5170382899
  H         8.1161637397       11.5978333706        8.7022464117
  H         8.0056090446       11.9899017312       10.4197179888
  H        10.9339145283        4.4142159692        7.9014951438
  H        11.8453099162        5.5598254067        9.0586990173
  H        12.2168690392        9.4894734146       11.9772499269
  H        11.7807131224       11.2838210231        9.2183461070
  C        14.1652256797       10.0863787877        5.1066197775
  H        19.9736233911       10.2209913410        7.3183878841
  H         8.5617209782        6.9086321404        7.3713603896
  H        14.4688713522        9.5238298690        4.3022193476
  H        13.1201397982       10.0216021669        5.0881804349
  H        14.4435798742       11.0881016492        5.0073459991
  H        10.1603586922       10.6905598947       10.6800317312
      57
 i =     1286, time =      643.000, E =      -287.9633087018
  C        17.0161225232       10.1404472010        5.6458041329
  C        16.1918120073        9.5689664916        6.6397524630
  C        16.7572682701        9.2277199982        7.8690637369
  C        18.1456784003        9.3202482731        8.1684980027
  C        18.9267989485        9.9902808552        7.1363974979
  C        18.3753809195       10.4102481841        5.9603111453
  C        15.8826168854        8.9162373712        9.0118287176
  C        14.4896490206        9.2236980548        8.9199764722
  C        13.9922521738        9.9862769738        7.6834260517
  C        14.6725473623        9.4326955755        6.4096618717
  C        13.6609775788        9.1755530604       10.0438813765
  C        12.1501045331        9.2997964036       10.0083137163
  C        11.6937713221       10.2409816417        8.8784720408
  C        12.4341136345       10.0153863281        7.5364807380
  C        11.6640926367        7.7500178840        9.6401397076
  C        10.3855778637        7.6086805183        8.8637207573
  C         9.7343560852        8.6769072860        8.2665565665
  C        10.2531492522       10.0893571398        8.6571648319
  N         9.4647619782       10.5768615104        9.9001265715
  C         8.7049697247       11.7985381086        9.5997668376
  O        11.5705796664        9.7259645425       11.2714701011
  O        12.3215724435        6.7727807406        9.9585673054
  C        10.1767497039        6.3013806872        8.1478387974
  O         8.9846782979        6.0188974374        7.6103514045
  O         8.8666727679        8.6609603525        7.3710435737
  O        14.1380823896        8.7984487315       11.2057896360
  O        14.2976630907        8.0544187276        6.4051914430
  O        16.3810337411        8.4283859106       10.0933776893
  O        18.7401816311        8.8785727243        9.2744264470
  N        11.1121037683        5.3330513631        8.2835410950
  C         8.4838302154        9.5805269860       10.4706579224
  H        16.5815606582       10.6557232306        4.7811531467
  H        18.9057384649       11.0386663110        5.2662326755
  H         9.9293448382       10.7936585193        7.8420182634
  H        14.9374595612        7.4991359823        5.8936213807
  H        14.3983196004       11.0136105232        7.7863611016
  H        12.1682185251       10.9074241705        6.8648753053
  H        11.9939835047        9.1501490537        7.0476339618
  H        17.9331808095        8.4823655191        9.8763924783
  H        15.1122601303        8.5747367555       11.1248526535
  H         9.0403193227        8.6440781894       10.5220891042
  H         8.0758096214        9.9714351015       11.3640894488
  H         7.6473134437        9.6497159715        9.7567694842
  H         9.3282191315       12.6593597983        9.5207826116
  H         8.1144102031       11.5842361021        8.7067804171
  H         8.0122148201       11.9954312471       10.4235518172
  H        10.9293479465        4.4224134410        7.8970029626
  H        11.8307089462        5.5731469400        9.0532837724
  H        12.2252727363        9.4924752393       11.9813409751
  H        11.7912315743       11.2843109671        9.2213564591
  C        14.1654431545       10.0858228000        5.1054754043
  H        19.9630632721       10.2142001224        7.3217294775
  H         8.5725326038        6.9193283347        7.3499309515
  H        14.4780478677        9.5166015650        4.2964517369
  H        13.1039551587       10.0309137889        5.0919997688
  H        14.4469335977       11.0897484382        5.0155875453
  H        10.1635816291       10.6879674439       10.6694374202
      57
 i =     1287, time =      643.500, E =      -287.9663445694
  C        17.0178428316       10.1394450757        5.6494571940
  C        16.1904305202        9.5668410563        6.6386394463
  C        16.7578784899        9.2292238393        7.8699101529
  C        18.1474918765        9.3184792535        8.1697121945
  C        18.9258915915        9.9905229050        7.1349033209
  C        18.3746797145       10.4138132529        5.9580208759
  C        15.8802034003        8.9176567854        9.0105889046
  C        14.4885722169        9.2264766089        8.9181231538
  C        13.9904978361        9.9855275437        7.6835201212
  C        14.6707451772        9.4348549742        6.4083477882
  C        13.6596966519        9.1782914245       10.0440640272
  C        12.1503536289        9.2995709005       10.0092321045
  C        11.6976333743       10.2374660392        8.8757054754
  C        12.4314307091       10.0158892647        7.5355233649
  C        11.6635419566        7.7495907256        9.6372336205
  C        10.3845419497        7.6101283572        8.8663440461
  C         9.7335050941        8.6780539352        8.2675138717
  C        10.2501173504       10.0852070774        8.6584225357
  N         9.4660916463       10.5777875983        9.9027944812
  C         8.7026718098       11.7972540871        9.5948756090
  O        11.5718681735        9.7240859244       11.2705089400
  O        12.3239383294        6.7724320869        9.9545552926
  C        10.1768180432        6.3020938343        8.1481345296
  O         8.9896309779        6.0206603290        7.5996369553
  O         8.8661627814        8.6603597622        7.3726859571
  O        14.1438867870        8.7997594731       11.2071419359
  O        14.2934374464        8.0537502529        6.4051283800
  O        16.3820604944        8.4279249657       10.0911965488
  O        18.7417813615        8.8757778381        9.2739830299
  N        11.1070837122        5.3329663977        8.2948998874
  C         8.4856901337        9.5795168354       10.4699212595
  H        16.5829191395       10.6625385580        4.7827345119
  H        18.8913952857       11.0375228449        5.2744146975
  H         9.9371298570       10.8055273396        7.8353808909
  H        14.9294952048        7.5067403119        5.8999631355
  H        14.3927735642       11.0300262111        7.7950953897
  H        12.1670475984       10.9023500067        6.8710260316
  H        12.0020906014        9.1366816008        7.0571842129
  H        17.9446852178        8.4869750969        9.8699864739
  H        15.1053768175        8.5824238782       11.1062206964
  H         9.0391487567        8.6378786164       10.5307809752
  H         8.0694110279        9.9796279248       11.3657509444
  H         7.6508538661        9.6460202624        9.7535028749
  H         9.3341535761       12.6593541195        9.5233807918
  H         8.1127084103       11.5714003899        8.7109002721
  H         8.0186836973       12.0009638363       10.4275856930
  H        10.9246462874        4.4293108727        7.8921539940
  H        11.8148904437        5.5857014928        9.0458332297
  H        12.2326969193        9.4957013789       11.9844532798
  H        11.8033244746       11.2846650991        9.2244986617
  C        14.1656292609       10.0851381197        5.1047886654
  H        19.9535137896       10.2072664126        7.3257818887
  H         8.5840138023        6.9296452679        7.3290602592
  H        14.4895122112        9.5068989311        4.2863272337
  H        13.0849690535       10.0401044326        5.0958410449
  H        14.4516283778       11.0955762362        5.0232128554
  H        10.1668058429       10.6859948707       10.6582468317
      57
 i =     1288, time =      644.000, E =      -287.9676094550
  C        17.0194764739       10.1385611464        5.6532630991
  C        16.1890856009        9.5649256395        6.6371355384
  C        16.7583712310        9.2305663507        7.8711903653
  C        18.1494789628        9.3168902076        8.1704204686
  C        18.9249329217        9.9906051027        7.1337151278
  C        18.3736366524       10.4172911291        5.9557413010
  C        15.8779088405        8.9190167705        9.0092531220
  C        14.4871058733        9.2295241715        8.9163082144
  C        13.9887028521        9.9848320639        7.6835831302
  C        14.6690353512        9.4370175732        6.4070754543
  C        13.6586166962        9.1809862857       10.0439601479
  C        12.1507239886        9.2990931917       10.0100260561
  C        11.7016945083       10.2339730830        8.8730604911
  C        12.4288095172       10.0167103883        7.5345699777
  C        11.6626036093        7.7494923284        9.6341747455
  C        10.3835112453        7.6109909419        8.8691444693
  C         9.7330571955        8.6796854379        8.2682652360
  C        10.2466100714       10.0811643349        8.6595030985
  N         9.4673811778       10.5786904047        9.9055800517
  C         8.7002211372       11.7959913739        9.5901079657
  O        11.5732853954        9.7221513925       11.2695671283
  O        12.3264606693        6.7720415433        9.9506130051
  C        10.1771290008        6.3029438805        8.1484375088
  O         8.9946847708        6.0224423728        7.5889618551
  O         8.8654996138        8.6596136137        7.3742854928
  O        14.1495292081        8.8010720522       11.2087414802
  O        14.2891679850        8.0529377176        6.4049736499
  O        16.3831089245        8.4274891411       10.0890741941
  O        18.7432089796        8.8728987097        9.2736644904
  N        11.1017855631        5.3331642185        8.3063178649
  C         8.4875678572        9.5785634527       10.4688593437
  H        16.5847342386       10.6676506229        4.7847934245
  H        18.8790730066       11.0372282977        5.2812062642
  H         9.9454411518       10.8150620262        7.8303914393
  H        14.9210940638        7.5154240972        5.9066261613
  H        14.3858429509       11.0454272907        7.8036861902
  H        12.1663490548       10.8949540312        6.8787987795
  H        12.0112071188        9.1222433911        7.0663775525
  H        17.9584684061        8.4931820732        9.8614661350
  H        15.1009547208        8.5896594176       11.0865287043
  H         9.0361585555        8.6313218077       10.5403714315
  H         8.0632559988        9.9882144650       11.3703642358
  H         7.6547322177        9.6398826661        9.7503039203
  H         9.3415754919       12.6606890130        9.5247021394
  H         8.1108320179       11.5592592463        8.7142934402
  H         8.0250944780       12.0064795817       10.4316635262
  H        10.9199258694        4.4349249423        7.8869949266
  H        11.7986607465        5.5974917654        9.0371573454
  H        12.2388486952        9.4992911495       11.9861949498
  H        11.8169122537       11.2844838781        9.2276078451
  C        14.1657111961       10.0843029638        5.1044545235
  H        19.9456671465       10.2003382151        7.3306407174
  H         8.5964217234        6.9393286997        7.3087233870
  H        14.5027240840        9.4955699388        4.2729769779
  H        13.0647004416       10.0492406963        5.0996043718
  H        14.4575510287       11.1050068183        5.0302638702
  H        10.1704524134       10.6847951471       10.6470134134
      57
 i =     1289, time =      644.500, E =      -287.9668679181
  C        17.0209858845       10.1378240033        5.6571493226
  C        16.1878007524        9.5632305193        6.6352794438
  C        16.7587335818        9.2317379808        7.8728791641
  C        18.1516019327        9.3155029624        8.1705863349
  C        18.9238818443        9.9905126590        7.1328354104
  C        18.3722204529       10.4205833034        5.9535897329
  C        15.8757735199        8.9202985652        9.0078480818
  C        14.4852523336        9.2328153387        8.9145615485
  C        13.9868933634        9.9842811647        7.6836176925
  C        14.6674249773        9.4391536134        6.4058657832
  C        13.6577544898        9.1836071406       10.0435903298
  C        12.1512224162        9.2983559117       10.0106763362
  C        11.7058887597       10.2305576992        8.8705910627
  C        12.4262929083       10.0177562667        7.5336526446
  C        11.6613132067        7.7497092907        9.6310094952
  C        10.3824655953        7.6112586956        8.8720989620
  C         9.7330271296        8.6817738710        8.2688117757
  C        10.2426972028       10.0773280656        8.6603703892
  N         9.4685858300       10.5795387387        9.9084008868
  C         8.6976908268       11.7948016684        9.5855526953
  O        11.5748350088        9.7201727784       11.2686714362
  O        12.3291096113        6.7716311727        9.9467573775
  C        10.1776697699        6.3039460877        8.1487277120
  O         8.9998096767        6.0242653402        7.5783841297
  O         8.8646815412        8.6587237334        7.3758220922
  O        14.1549204195        8.8024008716       11.2105507925
  O        14.2848448824        8.0520440329        6.4047712143
  O        16.3841490073        8.4270903280       10.0870131180
  O        18.7444956076        8.8699726054        9.2734499859
  N        11.0961582263        5.3336122906        8.3176291739
  C         8.4894250979        9.5776910406       10.4675674207
  H        16.5870674494       10.6708467664        4.7875347558
  H        18.8695408915       11.0385784296        5.2857029538
  H         9.9541944718       10.8217531978        7.8274978799
  H        14.9131303988        7.5243584082        5.9129136987
  H        14.3773968238       11.0588587181        7.8118837575
  H        12.1659268497       10.8857352042        6.8876511162
  H        12.0212711090        9.1072724841        7.0751562086
  H        17.9739544590        8.5005768960        9.8514050233
  H        15.0999860682        8.5961150429       11.0660832271
  H         9.0313480375        8.6247334429       10.5507435891
  H         8.0577202548        9.9967336408       11.3770487368
  H         7.6589226997        9.6313879486        9.7471916180
  H         9.3499935099       12.6628669106        9.5246026133
  H         8.1085999130       11.5479414185        8.7166240554
  H         8.0314216365       12.0118749818       10.4355564524
  H        10.9154115964        4.4393440697        7.8817309718
  H        11.7832489701        5.6084060309        9.0283406831
  H        12.2434485437        9.5032786338       11.9862751042
  H        11.8316948874       11.2834075686        9.2304801735
  C        14.1656352101       10.0833276482        5.1043613060
  H        19.9402282451       10.1936449517        7.3363075613
  H         8.6097672864        6.9480245918        7.2892232128
  H        14.5168590374        9.4837564968        4.2578947641
  H        13.0449168516       10.0582151867        5.1031178555
  H        14.4643948022       11.1170055600        5.0366814444
  H        10.1749048592       10.6845347175       10.6364821274
      57
 i =     1290, time =      645.000, E =      -287.9646670797
  C        17.0223420122       10.1372548374        5.6610545420
  C        16.1865956077        9.5617573108        6.6331188655
  C        16.7589564765        9.2327356072        7.8749413787
  C        18.1538229045        9.3143315714        8.1701867822
  C        18.9227153254        9.9902388187        7.1322604791
  C        18.3704211683       10.4236155299        5.9516614034
  C        15.8738259738        8.9214878122        9.0064001812
  C        14.4830236849        9.2363258654        8.9129061059
  C        13.9850860416        9.9839490595        7.6836257570
  C        14.6659162905        9.4412375316        6.4047355266
  C        13.6571199994        9.1861274133       10.0429848228
  C        12.1518526449        9.2973546670       10.0111655341
  C        11.7101550718       10.2272625158        8.8683428779
  C        12.4239209839       10.0189128462        7.5328085405
  C        11.6597143058        7.7502169354        9.6277827430
  C        10.3813835925        7.6109396981        8.8751824747
  C         9.7334190421        8.6842802109        8.2691588260
  C        10.2384555282       10.0737784182        8.6610061694
  N         9.4696656751       10.5803047056        9.9111818002
  C         8.6951530170       11.7937382820        9.5812796741
  O        11.5765131505        9.7181619356       11.2678359972
  O        12.3318565580        6.7712260621        9.9429966706
  C        10.1784213493        6.3051133914        8.1489884156
  O         9.0049798636        6.0261442492        7.5679488262
  O         8.8637104850        8.6576934607        7.3772811463
  O        14.1600090853        8.8037587520       11.2125308067
  O        14.2804480979        8.0511331384        6.4045688500
  O        16.3851514991        8.4267389295       10.0850120929
  O        18.7456895239        8.8670405162        9.2733036873
  N        11.0901412818        5.3342576611        8.3286855790
  C         8.4912246832        9.5769237387       10.4661502145
  H        16.5899277442       10.6720073885        4.7910603241
  H        18.8633265287       11.0421530937        5.2872598904
  H         9.9632462369       10.8252894449        7.8269606661
  H        14.9065129216        7.5326882028        5.9181101286
  H        14.3673950145       11.0695968593        7.8194740805
  H        12.1655342141       10.8753657173        6.8969193689
  H        12.0322306204        9.0922420284        7.0835074717
  H        17.9903632040        8.5086324974        9.8405680442
  H        15.1030727192        8.6015652647       11.0451609299
  H         9.0247834921        8.6183988724       10.5617803524
  H         8.0531767664       10.0047142331       11.3848357234
  H         7.6633740571        9.6206754306        9.7441670245
  H         9.3588589489       12.6653173070        9.5229763326
  H         8.1058700582       11.5375432171        8.7176468391
  H         8.0376451460       12.0170668892       10.4390505851
  H        10.9113331989        4.4428185938        7.8766224294
  H        11.7699393077        5.6184539875        9.0205285204
  H        12.2463888772        9.5076492960       11.9845850633
  H        11.8473734851       11.2811543098        9.2329422835
  C        14.1653715552       10.0822424240        5.1043954969
  H        19.9376388766       10.1873524060        7.3427421411
  H         8.6240125175        6.9554779227        7.2708005006
  H        14.5311038556        9.4725616363        4.2425520222
  H        13.0271453809       10.0669162457        5.1062204986
  H        14.4717851588       11.1303331967        5.0424346698
  H        10.1805037317       10.6853401413       10.6273116905
      57
 i =     1291, time =      645.500, E =      -287.9620058594
  C        17.0235250149       10.1368667664        5.6649338382
  C        16.1854844594        9.5604993528        6.6307052410
  C        16.7590342476        9.2335620697        7.8773371020
  C        18.1561076742        9.3133816799        8.1692109296
  C        18.9214326769        9.9897845556        7.1319834439
  C        18.3682536939       10.4263502382        5.9500164991
  C        15.8720813420        8.9225760433        9.0049318234
  C        14.4804379506        9.2400368613        8.9113567262
  C        13.9832868603        9.9838922910        7.6836078807
  C        14.6645063006        9.4432501381        6.4036962403
  C        13.6567176116        9.1885265362       10.0421807797
  C        12.1526163107        9.2960858521       10.0114782544
  C        11.7144427438       10.2241139482        8.8663509794
  C        12.4217295371       10.0200539499        7.5320785568
  C        11.6578526443        7.7509836241        9.6245334130
  C        10.3802426532        7.6100556787        8.8783719975
  C         9.7342285509        8.6871600258        8.2693145082
  C        10.2339604681       10.0705731667        8.6614094980
  N         9.4705914074       10.5809656270        9.9138635213
  C         8.6926702121       11.7928485884        9.5773336307
  O        11.5783101643        9.7161285481       11.2670612914
  O        12.3346772387        6.7708519720        9.9393276710
  C        10.1793616196        6.3064567231        8.1492071305
  O         9.0101808383        6.0280881489        7.5576712219
  O         8.8625906189        8.6565262913        7.3786549467
  O        14.1647869572        8.8051562224       11.2146426825
  O        14.2759514389        8.0502603023        6.4044101842
  O        16.3860899301        8.4264432439       10.0830661076
  O        18.7468568323        8.8641428367        9.2731747226
  N        11.0836689322        5.3350369779        8.3393785857
  C         8.4929355129        9.5762821474       10.4647094005
  H        16.5932736045       10.6711041938        4.7953668517
  H        18.8606370603       11.0482051754        5.2856083537
  H         9.9724149725       10.8255512189        7.8288627273
  H        14.9020374406        7.5396674570        5.9215955616
  H        14.3558692888       11.0771645777        7.8262903016
  H        12.1648857715       10.8646369038        6.9058626404
  H        12.0440440228        9.0776110163        7.0914534864
  H        18.0067184482        8.5167269448        9.8298861657
  H        15.1103438168        8.6059081331       11.0240162588
  H         9.0165837386        8.6125450698       10.5733822603
  H         8.0499458518       10.0117332703       11.3927949895
  H         7.6680203933        9.6079125865        9.7412131011
  H         9.3676337942       12.6674743505        9.5197472243
  H         8.1025559338       11.5281323478        8.7172320774
  H         8.0437482914       12.0219996132       10.4419638740
  H        10.9078998273        4.4456982910        7.8719497153
  H        11.7599221832        5.6277446092        9.0147809258
  H        12.2477364229        9.5123483992       11.9811954633
  H        11.8636776793       11.2775336384        9.2348617456
  C        14.1649106045       10.0810906671        5.1044558354
  H        19.9380225146       10.1815469854        7.3498576267
  H         8.6390865079        6.9615356266        7.2536094113
  H        14.5447445457        9.4629242582        4.2282262827
  H        13.0125816514       10.0752413974        5.1087741256
  H        14.4793394627       11.1437372247        5.0475144316
  H        10.1874865957       10.6872894774       10.6199932371
      57
 i =     1292, time =      646.000, E =      -287.9598939218
  C        17.0245232038       10.1366656016        5.6687601051
  C        16.1844760379        9.5594436194        6.6280896490
  C        16.7589635139        9.2342246381        7.8800260740
  C        18.1584276805        9.3126513077        8.1676571534
  C        18.9200560529        9.9891572118        7.1319971548
  C        18.3657573439       10.4287903691        5.9486759707
  C        15.8705420466        8.9235609740        9.0034589345
  C        14.4775157057        9.2439370515        8.9099206571
  C        13.9814914903        9.9841510126        7.6835626261
  C        14.6631876378        9.4451789746        6.4027546295
  C        13.6565484215        9.1907896558       10.0412197048
  C        12.1535140196        9.2945443314       10.0116004834
  C        11.7187135010       10.2211218147        8.8646401142
  C        12.4197499999       10.0210500976        7.5315052708
  C        11.6557716513        7.7519749617        9.6212918602
  C        10.3790196205        7.6086368142        8.8816488503
  C         9.7354455943        8.6903679204        8.2692876322
  C        10.2292809080       10.0677484140        8.6615950335
  N         9.4713480091       10.5815047258        9.9164074571
  C         8.6902903726       11.7921695210        9.5737332131
  O        11.5802121625        9.7140790895       11.2663345139
  O        12.3375569019        6.7705340082        9.9357372757
  C        10.1804680610        6.3079860303        8.1493755719
  O         9.0154168098        6.0301025608        7.5475432769
  O         8.8613272791        8.6552248524        7.3799426345
  O        14.1692870132        8.8066016749       11.2168484093
  O        14.2713302276        8.0494634801        6.4043267186
  O        16.3869414794        8.4262093523       10.0811675323
  O        18.7480788000        8.8613198491        9.2729991079
  N        11.0766792145        5.3358875397        8.3496504994
  C         8.4945345672        9.5757817592       10.4633355240
  H        16.5970181111       10.6681866642        4.8003515180
  H        18.8613454169       11.0566189181        5.2808909355
  H         9.9814952620       10.8225905286        7.8331279615
  H        14.9002403978        7.5447849952        5.9229566380
  H        14.3429033506       11.0813136362        7.8322134031
  H        12.1636745862       10.8543908004        6.9137138613
  H        12.0566773780        9.0637913690        7.0990366564
  H        18.0218837228        8.5241791039        9.8204095497
  H        15.1214902343        8.6091543616       11.0029042582
  H         9.0069038781        8.6073345345       10.5854777235
  H         8.0482694677       10.0174485499       11.4001158604
  H         7.6727914603        9.5932710469        9.7382982623
  H         9.3758384523       12.6688322777        9.5148577199
  H         8.0986346195       11.5197604286        8.7153722267
  H         8.0497130726       12.0266464044       10.4441550541
  H        10.9052806944        4.4483631137        7.8679789904
  H        11.7541346835        5.6364249281        9.0119178910
  H        12.2477187175        9.5172901628       11.9763391679
  H        11.8803817623       11.2724477739        9.2361501689
  C        14.1642572558       10.0799210579        5.1044600417
  H        19.9411892736       10.1762373207        7.3575215346
  H         8.6548991580        6.9661362862        7.2377144249
  H        14.5572070451        9.4555709801        4.2159247613
  H        13.0020780792       10.0831041629        5.1106665809
  H        14.4867102435       11.1560886776        5.0519253618
  H        10.1959396058       10.6904100757       10.6148019061
      57
 i =     1293, time =      646.500, E =      -287.9590362326
  C        17.0253318356       10.1366512523        5.6725258964
  C        16.1835733065        9.5585722259        6.6253183646
  C        16.7587418068        9.2347337098        7.8829727473
  C        18.1607622244        9.3121317566        8.1655286010
  C        18.9186261468        9.9883680638        7.1322961636
  C        18.3629893138       10.4309765384        5.9476254500
  C        15.8691987858        8.9244466987        9.0019886687
  C        14.4742751425        9.2480265397        8.9085979161
  C        13.9796851435        9.9847517208        7.6834860307
  C        14.6619488255        9.4470189208        6.4019128369
  C        13.6566125957        9.1929080815       10.0401446888
  C        12.1545470382        9.2927201351       10.0115186402
  C        11.7229441823       10.2182787951        8.8632253579
  C        12.4180083037       10.0217780293        7.5311294072
  C        11.6535073668        7.7531583169        9.6180773603
  C        10.3776901647        7.6067157643        8.8850020263
  C         9.7370585167        8.6938631386        8.2690858123
  C        10.2244734893       10.0653192703        8.6615914126
  N         9.4719365226       10.5819112165        9.9187982757
  C         8.6880436726       11.7917254475        9.5704708531
  O        11.5822038041        9.7120149240       11.2656303007
  O        12.3404932158        6.7702953797        9.9322011871
  C        10.1817205659        6.3097119121        8.1494896557
  O         9.0207152876        6.0321941763        7.5375240852
  O         8.8599250449        8.6537891863        7.3811503023
  O        14.1735765044        8.8081035759       11.2191130176
  O        14.2665649357        8.0487573971        6.4043319728
  O        16.3876874082        8.4260412670       10.0793061193
  O        18.7494461566        8.8586046927        9.2727045828
  N        11.0691188248        5.3367578542        8.3595046042
  C         8.4960077781        9.5754324803       10.4621033416
  H        16.6010378259       10.6633615756        4.8058244658
  H        18.8650427109       11.0669572200        5.2736030998
  H         9.9902714358       10.8166050674        7.8395428055
  H        14.9012923757        7.5478498974        5.9220635216
  H        14.3286061048       11.0819970690        7.8371711390
  H        12.1615925785       10.8454308414        6.9197434584
  H        12.0701100438        9.0511173603        7.1063104444
  H        18.0346626832        8.5303121376        9.8132145906
  H        15.1359095386        8.6113944091       10.9820725228
  H         8.9959137679        8.6028642240       10.5980360346
  H         8.0483047940       10.0216123979       11.4061486247
  H         7.6776256470        9.5768962491        9.7353799166
  H         9.3830832245       12.6689758482        9.5082528741
  H         8.0941424406       11.5124700641        8.7121709344
  H         8.0555195662       12.0310115176       10.4455277319
  H        10.9035924684        4.4511691461        7.8649326638
  H        11.7531218906        5.6446099694        9.0123926186
  H        12.2467032176        9.5223696750       11.9703839434
  H        11.8973254706       11.2658800117        9.2367620112
  C        14.1634254785       10.0787805325        5.1043457736
  H        19.9466932460       10.1713644583        7.3655689853
  H         8.6713646836        6.9692962999        7.2230903232
  H        14.5680696281        9.4510185196        4.2063739865
  H        12.9961713931       10.0904414072        5.1118100474
  H        14.4936135309       11.1664595013        5.0556818428
  H        10.2057806324       10.6946837213       10.6117842393
      57
 i =     1294, time =      647.000, E =      -287.9597214972
  C        17.0259379078       10.1368184775        5.6761740351
  C        16.1827897018        9.5578789206        6.6224822899
  C        16.7583714384        9.2350931193        7.8860934506
  C        18.1630560640        9.3118168398        8.1628726313
  C        18.9172222990        9.9874456291        7.1328698558
  C        18.3600684302       10.4329389883        5.9468432229
  C        15.8680556667        8.9252277269        9.0005453481
  C        14.4707905157        9.2522420985        8.9074059021
  C        13.9778763441        9.9856963137        7.6833728016
  C        14.6607971454        9.4487385096        6.4011840520
  C        13.6569086580        9.1948405960       10.0390190063
  C        12.1556986171        9.2906316213       10.0112215815
  C        11.7270495087       10.2156128317        8.8621376473
  C        12.4165541798       10.0221188815        7.5309904985
  C        11.6511286798        7.7544826014        9.6149558203
  C        10.3762537302        7.6043617125        8.8883677185
  C         9.7390247284        8.6975465548        8.2687188302
  C        10.2196693842       10.0633236859        8.6614414950
  N         9.4723632997       10.5821731154        9.9209996302
  C         8.6859826624       11.7915347231        9.5675732406
  O        11.5842330012        9.7099690475       11.2649251806
  O        12.3434433967        6.7701608788        9.9287479469
  C        10.1830792646        6.3116141878        8.1495472923
  O         9.0260291390        6.0343353880        7.5277221042
  O         8.8584132854        8.6522429905        7.3822688525
  O        14.1776677820        8.8096446421       11.2213644721
  O        14.2617312989        8.0481451839        6.4044188894
  O        16.3882998321        8.4259438771       10.0775034898
  O        18.7510216752        8.8560654206        9.2722257493
  N        11.0610908892        5.3375982277        8.3688299059
  C         8.4973230160        9.5752444004       10.4610918713
  H        16.6051056879       10.6568738642        4.8114186377
  H        18.8710476622       11.0783662733        5.2646218347
  H         9.9983642312       10.8080503174        7.8476367554
  H        14.9049297871        7.5489628537        5.9191175781
  H        14.3133651391       11.0793535890        7.8410491600
  H        12.1584021122       10.8385749203        6.9232336149
  H        12.0840858373        9.0400528036        7.1131989930
  H        18.0437568665        8.5344430041        9.8093726294
  H        15.1526018313        8.6127230724       10.9621186918
  H         8.9839924909        8.5992473576       10.6108386362
  H         8.0501171467       10.0240050662       11.4103140297
  H         7.6823915548        9.5591998743        9.7324640305
  H         9.3889553849       12.6675978440        9.5000006535
  H         8.0892501834       11.5064273641        8.7078887195
  H         8.0610387741       12.0350510012       10.4460103868
  H        10.9029190334        4.4543576093        7.8630198143
  H        11.7569486270        5.6521806940        9.0162086026
  H        12.2451932377        9.5273799948       11.9639153158
  H        11.9141114685       11.2580131181        9.2366843866
  C        14.1624511994       10.0777306270        5.1040717805
  H        19.9538036246       10.1669067617        7.3736695610
  H         8.6881071155        6.9710481610        7.2098918048
  H        14.5768632663        9.4496667369        4.2002057658
  H        12.9952053359       10.0970840040        5.1121202808
  H        14.4997164729       11.1739710204        5.0587394796
  H        10.2165805797       10.6999686296       10.6108242339
      57
 i =     1295, time =      647.500, E =      -287.9617283957
  C        17.0263501297       10.1371602553        5.6797523165
  C        16.1821132235        9.5573361460        6.6195985295
  C        16.7578475882        9.2353185985        7.8893837565
  C        18.1653166263        9.3116845924        8.1596827259
  C        18.9158952405        9.9863990522        7.1337176871
  C        18.3570475726       10.4347742723        5.9462723925
  C        15.8670783015        8.9259241926        8.9991090267
  C        14.4670512379        9.2566306293        8.9063266567
  C        13.9760219667        9.9869926740        7.6832123574
  C        14.6597083834        9.4503547316        6.4005593712
  C        13.6574403413        9.1965993258       10.0378788496
  C        12.1569795174        9.2882445242       10.0106940646
  C        11.7310573906       10.2130715553        8.8613696251
  C        12.4153898665       10.0219942191        7.5311080985
  C        11.6486394296        7.7559313914        9.6119066135
  C        10.3746764467        7.6015914797        8.8917706566
  C         9.7413448074        8.7014114705        8.2681871650
  C        10.2148719035       10.0617275929        8.6611996228
  N         9.4726594916       10.5822916546        9.9230482055
  C         8.6840915892       11.7915950361        9.5649729861
  O        11.5862969213        9.7079187052       11.2641708637
  O        12.3464458846        6.7701479233        9.9253127052
  C        10.1845393106        6.3137169002        8.1495520722
  O         9.0314523304        6.0365551830        7.5179839586
  O         8.8567851922        8.6505714718        7.3833228675
  O        14.1816840754        8.8112468257       11.2235904650
  O        14.2567948538        8.0475940315        6.4045635695
  O        16.3887709380        8.4259170920       10.0757362670
  O        18.7528844242        8.8536886089        9.2715019087
  N        11.0525327648        5.3383993935        8.3777992740
  C         8.4984886727        9.5752155338       10.4603348524
  H        16.6090702092       10.6488644305        4.8168379516
  H        18.8787019452       11.0901541840        5.2547333841
  H        10.0055946292       10.7973440153        7.8569797824
  H        14.9105890741        7.5485610065        5.9145379854
  H        14.2972244217       11.0736801868        7.8438825474
  H        12.1538683315       10.8341956029        6.9237794495
  H        12.0986847284        9.0306647345        7.1197901244
  H        18.0485008856        8.5362300944        9.8094935431
  H        15.1709664066        8.6132866502       10.9430998644
  H         8.9712441238        8.5964425958       10.6240097124
  H         8.0537102271       10.0245833094       11.4123337797
  H         7.6870991841        9.5401464961        9.7294897155
  H         9.3933119929       12.6644902730        9.4899866248
  H         8.0840532370       11.5016318612        8.7027660853
  H         8.0662720055       12.0388501363       10.4456014275
  H        10.9032541241        4.4581541943        7.8623108221
  H        11.7652314040        5.6591076435        9.0230238807
  H        12.2437379789        9.5322368722       11.9574339022
  H        11.9308167889       11.2489267430        9.2359504841
  C        14.1613539769       10.0767983122        5.1036090250
  H        19.9618543940       10.1627005840        7.3816859603
  H         8.7051588198        6.9715467257        7.1978659189
  H        14.5834866068        9.4516761764        4.1976315355
  H        12.9991776894       10.1030562243        5.1115499632
  H        14.5049201697       11.1781961413        5.0611415987
  H        10.2280263885       10.7062011623       10.6115929224
      57
 i =     1296, time =      648.000, E =      -287.9643511951
  C        17.0265695545       10.1376651467        5.6832582841
  C        16.1815410316        9.5569271084        6.6167269807
  C        16.7571710054        9.2354201543        7.8927919292
  C        18.1675175377        9.3117138087        8.1559995521
  C        18.9147194945        9.9852533036        7.1348279719
  C        18.3540254111       10.4365506085        5.9458680796
  C        15.8662454541        8.9265474831        8.9976760541
  C        14.4631018344        9.2611762882        8.9053591146
  C        13.9741025766        9.9886207951        7.6829926735
  C        14.6586760546        9.4518591851        6.4000403139
  C        13.6582083322        9.1981662500       10.0367784212
  C        12.1583825183        9.2855539675       10.0099256417
  C        11.7349360179       10.2106366378        8.8609265783
  C        12.4145329928       10.0213528463        7.5314863432
  C        11.6460754116        7.7574703845        9.6089535483
  C        10.3729488578        7.5984593636        8.8951849034
  C         9.7439870636        8.7053938422        8.2674944956
  C        10.2101562832       10.0605154036        8.6609356831
  N         9.4728567412       10.5822672745        9.9249548993
  C         8.6823765060       11.7918964178        9.5626378065
  O        11.5883609653        9.7058694889       11.2633268088
  O        12.3494969667        6.7702738947        9.9218825088
  C        10.1860763831        6.3160127997        8.1495093875
  O         9.0369950620        6.0388522017        7.5083076627
  O         8.8550585942        8.6487835312        7.3843223189
  O        14.1856797494        8.8129089082       11.2257461090
  O        14.2517993729        8.0470692022        6.4047283780
  O        16.3890850899        8.4259611942       10.0740117641
  O        18.7550548970        8.8514831197        9.2705043236
  N        11.0435358090        5.3391547359        8.3864642198
  C         8.4994956546        9.5753420995       10.4598664497
  H        16.6126970160       10.6395980352        4.8216446885
  H        18.8872429827       11.1014411139        5.2448648852
  H        10.0116389743       10.7851787675        7.8668716692
  H        14.9174121744        7.5472379253        5.9089595462
  H        14.2804996602       11.0654910916        7.8456775134
  H        12.1479015227       10.8324563560        6.9211643441
  H        12.1137518274        9.0230993666        7.1260398944
  H        18.0486331146        8.5355584901        9.8137745620
  H        15.1902395091        8.6131938073       10.9253580026
  H         8.9579723668        8.5944238937       10.6374889416
  H         8.0589830481       10.0233498112       11.4120222932
  H         7.6917081666        9.5199674673        9.7264564470
  H         9.3960141294       12.6595746072        9.4782260846
  H         8.0787510628       11.4981816550        8.6971569622
  H         8.0711186445       12.0424499238       10.4443325402
  H        10.9045495974        4.4626356372        7.8628313222
  H        11.7771519931        5.6651628244        9.0321653803
  H        12.2429388340        9.5367832809       11.9515614327
  H        11.9472910471       11.2388956671        9.2346292005
  C        14.1601755167       10.0760204468        5.1029475754
  H        19.9700526078       10.1586467080        7.3893558730
  H         8.7222693017        6.9709740477        7.1869238010
  H        14.5877960186        9.4570962443        4.1987776528
  H        13.0078696561       10.1082897042        5.1100595265
  H        14.5090915284       11.1787893417        5.0628813990
  H        10.2395392921       10.7132020734       10.6136781247
      57
 i =     1297, time =      648.500, E =      -287.9666375794
  C        17.0265981534       10.1383147768        5.6866597834
  C        16.1810718369        9.5566377956        6.6139540392
  C        16.7563507411        9.2354079490        7.8962327460
  C        18.1696129210        9.3118773501        8.1519107531
  C        18.9137757905        9.9840464376        7.1361712874
  C        18.3511249643       10.4383142160        5.9455949156
  C        15.8655388240        8.9271065899        8.9962515023
  C        14.4590283402        9.2658194875        8.9045091730
  C        13.9721143755        9.9905271544        7.6827012395
  C        14.6577028594        9.4532308095        6.3996316793
  C        13.6592046013        9.1995100222       10.0357821346
  C        12.1598853276        9.2825818936       10.0089165735
  C        11.7386202458       10.2083063674        8.8608104985
  C        12.4139974247       10.0201915392        7.5321027765
  C        11.6434936637        7.7590516883        9.6061448705
  C        10.3710821839        7.5950549972        8.8985527255
  C         9.7468890718        8.7093894243        8.2666505862
  C        10.2056402334       10.0596680170        8.6607342700
  N         9.4729884887       10.5821047426        9.9267173852
  C         8.6808497433       11.7924136973        9.5605487760
  O        11.5903744578        9.7038427253       11.2623632714
  O        12.3525659062        6.7705512195        9.9184763494
  C        10.1876514522        6.3184683812        8.1494276058
  O         9.0426134338        6.0412038997        7.4987829923
  O         8.8532701461        8.6469065227        7.3852705274
  O        14.1896609005        8.8146137444       11.2277695938
  O        14.2468302015        8.0465373669        6.4048681022
  O        16.3892268421        8.4260742634       10.0723560556
  O        18.7574899555        8.8494569460        9.2692458671
  N        11.0342977437        5.3398602998        8.3948085309
  C         8.5003293685        9.5756120504       10.4597066103
  H        16.6157150759       10.6294486811        4.8253345719
  H        18.8958683159       11.1113142151        5.2359559217
  H        10.0161166237       10.7725083367        7.8763798719
  H        14.9243652347        7.5456670817        5.9031441598
  H        14.2637119387       11.0555900566        7.8464667597
  H        12.1405982419       10.8331587648        6.9155042938
  H        12.1289606843        9.0174569407        7.1318207873
  H        18.0445633815        8.5326624404        9.8217892961
  H        15.2096002699        8.6125358425       10.9093558728
  H         8.9446266923        8.5931426169       10.6510949812
  H         8.0656885226       10.0204227183       11.4093806485
  H         7.6961633417        9.4990990239        9.7234144526
  H         9.3970102971       12.6529465982        9.4648682832
  H         8.0736049973       11.4961886872        8.6914932519
  H         8.0754220707       12.0458757549       10.4422946493
  H        10.9066893104        4.4677290232        7.8645147583
  H        11.7915114436        5.6700526926        9.0427294799
  H        12.2433592138        9.5408426725       11.9469168760
  H        11.9632555451       11.2283666724        9.2328401018
  C        14.1589780150       10.0754332574        5.1021004279
  H        19.9775748312       10.1546907141        7.3963630070
  H         8.7390003138        6.9695841284        7.1770319392
  H        14.5897236229        9.4657603438        4.2035440706
  H        13.0206833017       10.1126856368        5.1076457257
  H        14.5121280965       11.1756314194        5.0639410017
  H        10.2503892298       10.7206925445       10.6165927239
      57
 i =     1298, time =      649.000, E =      -287.9677484416
  C        17.0264420268       10.1390921688        5.6899416327
  C        16.1806974801        9.5564511092        6.6113500338
  C        16.7553956529        9.2352941719        7.8996364282
  C        18.1715693365        9.3121425724        8.1475002247
  C        18.9131272464        9.9828128053        7.1377136307
  C        18.3484444247       10.4401084080        5.9454255957
  C        15.8649316751        8.9276165873        8.9948299900
  C        14.4549021173        9.2705202579        8.9037759307
  C        13.9700440441        9.9926466288        7.6823230163
  C        14.6567857690        9.4544578617        6.3993337491
  C        13.6604212943        9.2006099836       10.0349457487
  C        12.1614700118        9.2793416472       10.0076694083
  C        11.7420674208       10.2060629885        8.8610119703
  C        12.4137788041       10.0185474023        7.5329139944
  C        11.6409361812        7.7606357116        9.6035104137
  C        10.3690853430        7.5914595108        8.9018333387
  C         9.7499939551        8.7133112801        8.2656629974
  C        10.2014140683       10.0591474928        8.6606846552
  N         9.4730882012       10.5818127527        9.9283436790
  C         8.6795060737       11.7931111354        9.5586702602
  O        11.5923056940        9.7018461903       11.2612565111
  O        12.3556365200        6.7709877543        9.9150976899
  C        10.1892323209        6.3210558286        8.1493171497
  O         9.0482908532        6.0435957771        7.4894498434
  O         8.8514510628        8.6449615241        7.3861778692
  O        14.1936392197        8.8163511155       11.2296149735
  O        14.2419491798        8.0459667290        6.4049392791
  O        16.3891868399        8.4262524452       10.0707886786
  O        18.7601184787        8.8475891702        9.2677642547
  N        11.0249765940        5.3405208940        8.4028684088
  C         8.5009852911        9.5760052421       10.4598516965
  H        16.6178964568       10.6187454971        4.8274606848
  H        18.9039112189       11.1190641221        5.2287451619
  H        10.0187069394       10.7603181643        7.8845454962
  H        14.9304828663        7.5444712627        5.8977929978
  H        14.2473418156       11.0449441988        7.8463398828
  H        12.1321629317       10.8357374490        6.9072126501
  H        12.1440284013        9.0136709063        7.1370149251
  H        18.0372890430        8.5280669144        9.8326110163
  H        15.2284648055        8.6113874568       10.8953997080
  H         8.9316043868        8.5925054779       10.6647143445
  H         8.0735025550       10.0160285722       11.4046113196
  H         7.7004629120        9.4778971519        9.7204248925
  H         9.3963856762       12.6448142408        9.4500374561
  H         8.0688391077       11.4957082240        8.6861699362
  H         8.0790497102       12.0491859695       10.4396172682
  H        10.9095143385        4.4732786912        7.8672099080
  H        11.8070621491        5.6735764645        9.0538577464
  H        12.2454121605        9.5443061682       11.9439270827
  H        11.9785390781       11.2177973626        9.2307298192
  C        14.1578275352       10.0750597007        5.1010958092
  H        19.9837547560       10.1507753714        7.4024678589
  H         8.7549840405        6.9676938218        7.1680582218
  H        14.5893597032        9.4773403432        4.2115919552
  H        13.0367310224       10.1161975394        5.1043268073
  H        14.5140262253       11.1688629100        5.0643220346
  H        10.2599326010       10.7284063070       10.6198595124
      57
 i =     1299, time =      649.500, E =      -287.9671666142
  C        17.0261053383       10.1399931374        5.6931280660
  C        16.1804020563        9.5563478200        6.6089481372
  C        16.7543042634        9.2350899228        7.9029786981
  C        18.1733801951        9.3124773136        8.1428006826
  C        18.9128149833        9.9815705819        7.1394339159
  C        18.3460339470       10.4419863720        5.9453435406
  C        15.8643880605        8.9281002805        8.9933865658
  C        14.4507412186        9.2753003354        8.9031473989
  C        13.9678511112        9.9949281156        7.6818364776
  C        14.6559090746        9.4555456588        6.3991418344
  C        13.6618650717        9.2014617579       10.0343103718
  C        12.1631384136        9.2758057705       10.0061739459
  C        11.7452829999       10.2038577427        8.8615184206
  C        12.4138602733       10.0164664488        7.5338725418
  C        11.6384089892        7.7622046236        9.6010423298
  C        10.3669448121        7.5877088746        8.9050302256
  C         9.7532829176        8.7171244854        8.2645269510
  C        10.1975064999       10.0589059432        8.6608739877
  N         9.4731854646       10.5813981178        9.9298605925
  C         8.6783162116       11.7939541139        9.5569421740
  O        11.5941610890        9.6998578904       11.2599818522
  O        12.3587336218        6.7715939335        9.9117067756
  C        10.1908075722        6.3237781486        8.1491879407
  O         9.0540919529        6.0460411917        7.4802195046
  O         8.8496095526        8.6429451226        7.3870673415
  O        14.1976661555        8.8181330702       11.2312657620
  O        14.2371540315        8.0453264960        6.4049047738
  O        16.3889581823        8.4264932090       10.0693092720
  O        18.7628840000        8.8458249216        9.2660932771
  N        11.0155977945        5.3411513866        8.4107887894
  C         8.5014719843        9.5764988625       10.4602815041
  H        16.6190863102       10.6076383144        4.8276779365
  H        18.9109341430       11.1242511937        5.2237019460
  H        10.0191649672       10.7494297183        7.8905317398
  H        14.9350186505        7.5441397616        5.8934275999
  H        14.2316734680       11.0345274939        7.8454189488
  H        12.1227865806       10.8394238013        6.8968072102
  H        12.1588508354        9.0115131340        7.1415522661
  H        18.0280033064        8.5223851551        9.8451713708
  H        15.2466373486        8.6097920693       10.8835455267
  H         8.9191307963        8.5923929169       10.6784180974
  H         8.0821210315       10.0104315976       11.3980349671
  H         7.7046896652        9.4564390782        9.7175329047
  H         9.3943205875       12.6353883984        9.4336724617
  H         8.0645843373       11.4967516083        8.6814719540
  H         8.0819225461       12.0524934993       10.4364206657
  H        10.9128762015        4.4791249829        7.8707413791
  H        11.8228095981        5.6756701086        9.0649485799
  H        12.2493346580        9.5471634682       11.9427547759
  H        11.9931987100       11.2075338446        9.2284368564
  C        14.1567833151       10.0749101965        5.0999660189
  H        19.9881587483       10.1468138110        7.4075571623
  H         8.7700667031        6.9656374220        7.1597252738
  H        14.5869148018        9.4914991172        4.2224675430
  H        13.0550471868       10.1188482865        5.1000964736
  H        14.5148773520       11.1587555748        5.0640382041
  H        10.2677289625       10.7361786594       10.6230932276
      57
 i =     1300, time =      650.000, E =      -287.9638601639
  C        17.0255958867       10.1410018406        5.6961740151
  C        16.1801738287        9.5563121184        6.6068261729
  C        16.7530967156        9.2348094974        7.9061718084
  C        18.1750038086        9.3128416212        8.1379372336
  C        18.9128742590        9.9803612637        7.1412726143
  C        18.3439782501       10.4439516070        5.9453475090
  C        15.8638818578        8.9285717411        8.9919233819
  C        14.4466436470        9.2800903869        8.9026239929
  C        13.9655380511        9.9972695796        7.6812280864
  C        14.6550737375        9.4564780988        6.3990550210
  C        13.6635155614        9.2020440629       10.0339259321
  C        12.1648605175        9.2720142857       10.0044505117
  C        11.7482112322       10.2016857055        8.8623055818
  C        12.4142191888       10.0140502398        7.5349064281
  C        11.6359657985        7.7637105105        9.5987795805
  C        10.3646900788        7.5839106693        8.9080860791
  C         9.7566727457        8.7207214136        8.2632578269
  C        10.1940165232       10.0589086911        8.6613761579
  N         9.4733003503       10.5808756098        9.9312605204
  C         8.6772701383       11.7948874243        9.5553426828
  O        11.5959258032        9.6978905664       11.2585536772
  O        12.3618220971        6.7723676972        9.9083304665
  C        10.1923351499        6.3265850349        8.1490525958
  O         9.0599752162        6.0485043595        7.4711750184
  O         8.8477899017        8.6408927824        7.3879452058
  O        14.2017054668        8.8199372493       11.2326768607
  O        14.2325289315        8.0446082503        6.4047352005
  O        16.3885395764        8.4267890801       10.0679470701
  O        18.7656734710        8.8441427063        9.2643007557
  N        11.0063531825        5.3417526856        8.4185577620
  C         8.5017920422        9.5770532714       10.4609527572
  H        16.6191631359       10.5964244009        4.8257382013
  H        18.9164873364       11.1264843877        5.2212344858
  H        10.0172836000       10.7407708233        7.8934980706
  H        14.9373186775        7.5450236062        5.8905155022
  H        14.2172934464       11.0255949687        7.8438589128
  H        12.1128932245       10.8432711314        6.8851113744
  H        12.1730257627        9.0107144717        7.1452539232
  H        18.0181046247        8.5163572722        9.8580999360
  H        15.2636797649        8.6078098122       10.8740338258
  H         8.9076666270        8.5926877151       10.6920167675
  H         8.0910062567       10.0040820966       11.3902568544
  H         7.7088672563        9.4352116082        9.7148602482
  H         9.3911147376       12.6251446899        9.4160180425
  H         8.0610143955       11.4992807370        8.6777210235
  H         8.0839143481       12.0558547590       10.4328945085
  H        10.9165539447        4.4849432584        7.8748312937
  H        11.8375845121        5.6763156273        9.0753375599
  H        12.2550625936        9.5493996427       11.9433376154
  H        12.0070270498       11.1981194036        9.2261500458
  C        14.1559315943       10.0749930766        5.0987825923
  H        19.9904228645       10.1428190968        7.4114612480
  H         8.7838109394        6.9638150316        7.1519075086
  H        14.5827609610        9.5074837048        4.2352999954
  H        13.0740685968       10.1206255490        5.0950372695
  H        14.5148173395       11.1459619644        5.0631103265
  H        10.2732805026       10.7437084357       10.6259206826
      57
 i =     1301, time =      650.500, E =      -287.9601698161
  C        17.0249169797       10.1421166250        5.6990573490
  C        16.1799961758        9.5563278425        6.6050321200
  C        16.7517851729        9.2344655532        7.9091641227
  C        18.1764189963        9.3131980717        8.1329909808
  C        18.9133194501        9.9792122888        7.1431814485
  C        18.3423207476       10.4460118347        5.9454468793
  C        15.8633818046        8.9290491209        8.9904307706
  C        14.4426643235        9.2848695222        8.9021984739
  C        13.9630900588        9.9995918025        7.6804813745
  C        14.6542711828        9.4572513980        6.3990691634
  C        13.6653642755        9.2023472828       10.0338289816
  C        12.1666221392        9.2679750423       10.0025092381
  C        11.7508328987       10.1995237199        8.8633494760
  C        12.4148281652       10.0113892907        7.5359528936
  C        11.6336325288        7.7651228376        9.5967332872
  C        10.3623337678        7.5801352507        8.9109770484
  C         9.7601121873        8.7240363521        8.2618620791
  C        10.1909918795       10.0591329155        8.6622417718
  N         9.4734449831       10.5802567828        9.9325466506
  C         8.6763420336       11.7958610606        9.5538388554
  O        11.5976182940        9.6959351166       11.2569897019
  O        12.3648965216        6.7733104014        9.9049636489
  C        10.1937882656        6.3294512438        8.1489233394
  O         9.0659555539        6.0509753059        7.4623031301
  O         8.8460171981        8.6388203407        7.3888263091
  O        14.2057530385        8.8217589447       11.2338255443
  O        14.2280994663        8.0438088918        6.4044112178
  O        16.3879307268        8.4271343718       10.0667151707
  O        18.7684081042        8.8425067899        9.2624328266
  N        10.9973271234        5.3423287932        8.4262365100
  C         8.5019590558        9.5776257160       10.4618106271
  H        16.6181031580       10.5852133496        4.8215595480
  H        18.9203351661       11.1256090188        5.2215112552
  H        10.0129640387       10.7349113021        7.8929406417
  H        14.9370093539        7.5472970998        5.8893076833
  H        14.2045874949       11.0192578136        7.8418131061
  H        12.1028375577       10.8463721332        6.8728827900
  H        12.1863038663        9.0109019147        7.1479831440
  H        18.0087615401        8.5106050334        9.8702383941
  H        15.2794255963        8.6054826826       10.8669151179
  H         8.8975212076        8.5932793697       10.7054558547
  H         8.0996463063        9.9974518959       11.3819735623
  H         7.7130748104        9.4144842886        9.7125106034
  H         9.3871268409       12.6145402044        9.3971667790
  H         8.0582019482       11.5032128881        8.6751111697
  H         8.0849567725       12.0593612904       10.4291960159
  H        10.9203609127        4.4904479422        7.8792186483
  H        11.8505341048        5.6756011073        9.0846205739
  H        12.2623316193        9.5510776027       11.9453449582
  H        12.0199825820       11.1899495542        9.2240284900
  C        14.1553471915       10.0753075499        5.0976249534
  H        19.9904179206       10.1387896872        7.4141201166
  H         8.7959641682        6.9625993728        7.1443985539
  H        14.5773913370        9.5245081405        4.2490814512
  H        13.0922114336       10.1215697019        5.0892050873
  H        14.5140639525       11.1312568010        5.0615682037
  H        10.2763013372       10.7507975968       10.6280901956
      57
 i =     1302, time =      651.000, E =      -287.9557597523
  C        17.0240640755       10.1433503851        5.7017662515
  C        16.1798504068        9.5563805026        6.6035965687
  C        16.7503739569        9.2340678297        7.9119281314
  C        18.1776158982        9.3135125228        8.1280054713
  C        18.9141530531        9.9781405120        7.1451225159
  C        18.3410773400       10.4481764958        5.9456631314
  C        15.8628538649        8.9295526496        8.9888917639
  C        14.4388268726        9.2896534540        8.9018603236
  C        13.9604803590       10.0018443874        7.6795773142
  C        14.6534865792        9.4578677513        6.3991797130
  C        13.6674157716        9.2023651378       10.0340493554
  C        12.1684222499        9.2636675937       10.0003487988
  C        11.7531508755       10.1973392864        8.8646326512
  C        12.4156631662       10.0085523983        7.5369623996
  C        11.6314176177        7.7664217504        9.5948983302
  C        10.3598716729        7.5764231487        8.9137027980
  C         9.7635768301        8.7270319496        8.2603364389
  C        10.1884471276       10.0595810890        8.6634962095
  N         9.4736230855       10.5795480597        9.9337261815
  C         8.6754983858       11.7968328754        9.5523959095
  O        11.5992806258        9.6939665181       11.2553076642
  O        12.3679720700        6.7744301346        9.9015783801
  C        10.1951510255        6.3323731262        8.1488092113
  O         9.0720849347        6.0534651346        7.4535346237
  O         8.8443024776        8.6367280228        7.3897308169
  O        14.2098300678        8.8236076632       11.2347015435
  O        14.2238470733        8.0429304533        6.4039212829
  O        16.3871281073        8.4275261290       10.0656164467
  O        18.7710417359        8.8408759737        9.2605115144
  N        10.9885265290        5.3428831654        8.4339347836
  C         8.5019925027        9.5781714901       10.4627968793
  H        16.6159583301       10.5739516626        4.8151944416
  H        18.9224039569       11.1216196108        5.2245387379
  H        10.0061808392       10.7320530863        7.8887079226
  H        14.9339441508        7.5509853319        5.8898780219
  H        14.1937815780       11.0164157353        7.8393993246
  H        12.0928889348       10.8479325918        6.8607467821
  H        12.1985436486        9.0116570881        7.1496224296
  H        18.0008480698        8.5055976930        9.8806988674
  H        15.2938791395        8.6028349927       10.8621393920
  H         8.8889010430        8.5940841177       10.7187746982
  H         8.1075563481        9.9910126292       11.3739280032
  H         7.7174251856        9.3943672586        9.7105737118
  H         9.3827316505       12.6039927507        9.3770747802
  H         8.0561392030       11.5084499204        8.6737348932
  H         8.0850202350       12.0631288386       10.4254375417
  H        10.9241517307        4.4954069421        7.8836850889
  H        11.8610569711        5.6736608453        9.0925880008
  H        12.2707534816        9.5523017264       11.9482722946
  H        12.0321219592       11.1832861503        9.2221956824
  C        14.1550917612       10.0758495614        5.0965818800
  H        19.9881919248       10.1347187351        7.4155430222
  H         8.8064002235        6.9623151520        7.1369615417
  H        14.5713843606        9.5417684956        4.2626921723
  H        13.1079455221       10.1217418914        5.0826158646
  H        14.5128918202       11.1154968766        5.0594365984
  H        10.2766496213       10.7573321739       10.6294573453
      57
 i =     1303, time =      651.500, E =      -287.9514666173
  C        17.0230416761       10.1447043054        5.7042395379
  C        16.1797199574        9.5564568095        6.6025675170
  C        16.7488888491        9.2336310280        7.9143985010
  C        18.1785676064        9.3137477254        8.1230922764
  C        18.9153520177        9.9771755821        7.1470281035
  C        18.3402672766       10.4504114846        5.9460257582
  C        15.8622722996        8.9300937975        8.9873154566
  C        14.4352079960        9.2943914349        8.9016041914
  C        13.9577269237       10.0039673638        7.6785141677
  C        14.6527160834        9.4583200883        6.3993804879
  C        13.6696457842        9.2020910720       10.0346085807
  C        12.1702345159        9.2591331752        9.9980003276
  C        11.7551371408       10.1951395917        8.8661202461
  C        12.4166891045       10.0056395284        7.5378790809
  C        11.6293611334        7.7675691603        9.5932957090
  C        10.3573362183        7.5728659940        8.9162244081
  C         9.7669946203        8.7296314866        8.2587001788
  C        10.1864235919       10.0602756218        8.6651130365
  N         9.4738263932       10.5787648208        9.9347838183
  C         8.6747194895       11.7977510953        9.5510100687
  O        11.6009375639        9.6919862842       11.2535553859
  O        12.3710180734        6.7757202420        9.8981965299
  C        10.1963868458        6.3353056462        8.1487204707
  O         9.0783212472        6.0559540201        7.4449300766
  O         8.8426798440        8.6346451513        7.3906643724
  O        14.2138982067        8.8254678724       11.2352851364
  O        14.2198021174        8.0419976364        6.4032707198
  O        16.3861397470        8.4279564241       10.0646683279
  O        18.7735035697        8.8392397852        9.2585749723
  N        10.9800749605        5.3434055851        8.4416437128
  C         8.5019143194        9.5786341095       10.4638362321
  H        16.6128862691       10.5626765132        4.8069384104
  H        18.9227188518       11.1147075370        5.2301295702
  H         9.9971087905       10.7320959763        7.8810905066
  H        14.9282394502        7.5559055630        5.8921326080
  H        14.1851708114       11.0177221664        7.8367256331
  H        12.0834279853       10.8472684113        6.8494187511
  H        12.2094432357        9.0125379759        7.1500377013
  H        17.9951245712        8.5017587509        9.8886460286
  H        15.3068668672        8.5999312461       10.8596911379
  H         8.8821081030        8.5950382619       10.7318164260
  H         8.1141291606        9.9853445011       11.3670228077
  H         7.7219615946        9.3752448718        9.7091614813
  H         9.3783786045       12.5940721495        9.3559837105
  H         8.0547878677       11.5147795562        8.6736229623
  H         8.0841085660       12.0672149533       10.4217562132
  H        10.9277468548        4.4995621987        7.8879836910
  H        11.8685324481        5.6706745709        9.0990063837
  H        12.2797211122        9.5531677049       11.9514698103
  H        12.0433177040       11.1783903699        9.2207714679
  C        14.1552109336       10.0766023494        5.0957711864
  H        19.9839912117       10.1306807000        7.4157623539
  H         8.8148861026        6.9632221243        7.1295084982
  H        14.5654988759        9.5581149349        4.2746596827
  H        13.1196076762       10.1212025628        5.0753745564
  H        14.5116436498       11.0999248869        5.0567739723
  H        10.2742896360       10.7631401438       10.6299474261
      57
 i =     1304, time =      652.000, E =      -287.9481831635
  C        17.0218397883       10.1462017647        5.7064470877
  C        16.1795867030        9.5565464119        6.6019687147
  C        16.7473364157        9.2331633575        7.9165515290
  C        18.1792648604        9.3138731866        8.1182858235
  C        18.9168921229        9.9763285647        7.1488579075
  C        18.3398767744       10.4527016215        5.9465783381
  C        15.8616050149        8.9306890138        8.9856942700
  C        14.4318264007        9.2991043998        8.9014201781
  C        13.9548184761       10.0059644356        7.6772827395
  C        14.6519444211        9.4586097993        6.3996668539
  C        13.6720604281        9.2015186372       10.0355263227
  C        12.1720591604        9.2543505206        9.9954648673
  C        11.7567999482       10.1929098658        8.8677979539
  C        12.4178844235       10.0026955437        7.5386706462
  C        11.6274712809        7.7685463470        9.5919200589
  C        10.3547233284        7.5694986116        8.9185443432
  C         9.7703470986        8.7318062609        8.2569510057
  C        10.1849166359       10.0612678328        8.6670531213
  N         9.4740398393       10.5779106919        9.9357158329
  C         8.6739779960       11.7985861308        9.5496669981
  O        11.6026398033        9.6899660750       11.2517572406
  O        12.3740468841        6.7771923566        9.8947917679
  C        10.1974787405        6.3382481208        8.1486628121
  O         9.0847083419        6.0584611137        7.4364236266
  O         8.8411571192        8.6325695658        7.3916448100
  O        14.2179789016        8.8273523007       11.2355723621
  O        14.2159208754        8.0410319316        6.4024679110
  O        16.3849613504        8.4284240391       10.0638706373
  O        18.7757728752        8.8375710648        9.2566230500
  N        10.9719616265        5.3438871215        8.4494568886
  C         8.5017476081        9.5789645853       10.4648732191
  H        16.6090743704       10.5512113934        4.7971208034
  H        18.9214669281       11.1051445336        5.2379896426
  H         9.9859208574       10.7345964115        7.8706625650
  H        14.9201863028        7.5617783946        5.8958279116
  H        14.1787922767       11.0234025345        7.8338046052
  H        12.0746483250       10.8438724414        6.8393333383
  H        12.2188994938        9.0131347455        7.1491382085
  H        17.9920357094        8.4993285521        9.8935920378
  H        15.3184446679        8.5968016024       10.8594537595
  H         8.8772885916        8.5961278560       10.7446134247
  H         8.1189032690        9.9809063145       11.3619985421
  H         7.7267734979        9.3571910350        9.7083425861
  H         9.3744264905       12.5851522304        9.3338415511
  H         8.0540199794       11.5220289148        8.6747056577
  H         8.0822652887       12.0717242927       10.4181974494
  H        10.9310447050        4.5028004642        7.8919888553
  H        11.8726050327        5.6667861759        9.1038206088
  H        12.2887272345        9.5537816115       11.9543102599
  H        12.0535996023       11.1753133287        9.2198121950
  C        14.1557149909       10.0775510099        5.0953003358
  H        19.9781899316       10.1267125362        7.4148718872
  H         8.8213931166        6.9654758322        7.1219012951
  H        14.5604400118        9.5726290934        4.2836646659
  H        13.1260811880       10.1200049592        5.0674828769
  H        14.5106770910       11.0856608380        5.0536091571
  H        10.2692983746       10.7681830696       10.6295939855
      57
 i =     1305, time =      652.500, E =      -287.9465863949
  C        17.0204543800       10.1478596035        5.7083389415
  C        16.1794344394        9.5566408360        6.6018259443
  C        16.7457338168        9.2326750376        7.9183502743
  C        18.1796933028        9.3138599427        8.1136451978
  C        18.9187281781        9.9756128714        7.1505603141
  C        18.3398805012       10.4550049520        5.9473730270
  C        15.8608249466        8.9313488359        8.9840366245
  C        14.4287206603        9.3037860507        8.9013003822
  C        13.9517700816       10.0078603593        7.6758869995
  C        14.6511612873        9.4587350915        6.4000329145
  C        13.6746522768        9.2006435617       10.0368127624
  C        12.1738855608        9.2493272599        9.9927594118
  C        11.7581386632       10.1906592734        8.8696441349
  C        12.4192220692        9.9997666925        7.5393076698
  C        11.6257695375        7.7693280466        9.5907761459
  C        10.3520451843        7.5663752366        8.9206500363
  C         9.7735981062        8.7335171184        8.2550986018
  C        10.1839256383       10.0626183074        8.6692434429
  N         9.4742377738       10.5769927569        9.9365065643
  C         8.6732589665       11.7993143352        9.5483702322
  O        11.6044255164        9.6878910019       11.2499455021
  O        12.3770505503        6.7788523695        9.8913593003
  C        10.1984012117        6.3411828177        8.1486413116
  O         9.0912535237        6.0609955166        7.4279978363
  O         8.8397500211        8.6305109276        7.3926821067
  O        14.2220699401        8.8292631127       11.2355590608
  O        14.2121721456        8.0400696958        6.4015358192
  O        16.3835941004        8.4289262097       10.0632268625
  O        18.7778240067        8.8358590161        9.2546587386
  N        10.9642221358        5.3443084630        8.4574102632
  C         8.5015139954        9.5791151815       10.4658608506
  H        16.6047730219       10.5394242466        4.7862143750
  H        18.9189755482       11.0933918495        5.2476290874
  H         9.9729309692       10.7388937251        7.8583036893
  H        14.9103317356        7.5681486606        5.9005497925
  H        14.1746284513       11.0332403980        7.8306007332
  H        12.0667535954       10.8374040442        6.8308828650
  H        12.2267714185        9.0130885298        7.1468667217
  H        17.9918910613        8.4984703672        9.8951816455
  H        15.3286005099        8.5935007553       10.8612925040
  H         8.8745955892        8.5973731956       10.7571152947
  H         8.1214556436        9.9781123938       11.3594864655
  H         7.7318961438        9.3403771122        9.7081690325
  H         9.3711944897       12.5775816779        9.3107394206
  H         8.0536570069       11.5299502473        8.6768344677
  H         8.0795818384       12.0767254562       10.4147890840
  H        10.9339440903        4.5050756651        7.8956196341
  H        11.8729748017        5.6621351272        9.1069811999
  H        12.2972469078        9.5542262938       11.9561952304
  H        12.0629056708       11.1740131879        9.2193427572
  C        14.1565740063       10.0786678302        5.0952710391
  H        19.9713428205       10.1228959204        7.4130037020
  H         8.8259025444        6.9691050450        7.1141151457
  H        14.5568889289        9.5843877947        4.2884446975
  H        13.1267110344       10.1181885407        5.0589848703
  H        14.5103588566       11.0739392650        5.0499878117
  H        10.2618776855       10.7724285423       10.6285172119
      57
 i =     1306, time =      653.000, E =      -287.9470453931
  C        17.0188947470       10.1496799499        5.7098519667
  C        16.1792498912        9.5567334034        6.6021581110
  C        16.7441123213        9.2321795135        7.9197482756
  C        18.1798383949        9.3136836238        8.1092586526
  C        18.9207863533        9.9750428284        7.1520729899
  C        18.3402335112       10.4572485766        5.9484644429
  C        15.8599135633        8.9320755114        8.9823706338
  C        14.4259494262        9.3083951549        8.9012379374
  C        13.9486303248       10.0096960634        7.6743490596
  C        14.6503632262        9.4586940410        6.4004695249
  C        13.6773924327        9.1994712045       10.0384591672
  C        12.1756889186        9.2441136040        9.9899247488
  C        11.7591477219       10.1884246599        8.8716232659
  C        12.4206640407        9.9969036004        7.5397643774
  C        11.6242902215        7.7698849578        9.5898764628
  C        10.3493342904        7.5635696331        8.9225156368
  C         9.7766909363        8.7347213027        8.2531697590
  C        10.1834476943       10.0643776592        8.6715785450
  N         9.4743840491       10.5760243938        9.9371297108
  C         8.6725631870       11.7999214683        9.5471403902
  O        11.6063127980        9.6857630059       11.2481611536
  O        12.3799965470        6.7806940299        9.8879220940
  C        10.1991234907        6.3440708999        8.1486579509
  O         9.0979149643        6.0635498617        7.4196963534
  O         8.8384825736        8.6284940352        7.3937750182
  O        14.2261385769        8.8311876223       11.2352463961
  O        14.2085421992        8.0391627124        6.4005155426
  O        16.3820505065        8.4294571371       10.0627421982
  O        18.7796255994        8.8341123114        9.2526930659
  N        10.9569451628        5.3446404665        8.4654620147
  C         8.5012324182        9.5790468583       10.4667687091
  H        16.6002920545       10.5272774155        4.7748326845
  H        18.9157453377       11.0801618499        5.2583075107
  H         9.9586284055       10.7441782338        7.8451373041
  H        14.8995143497        7.5743795563        5.9056983778
  H        14.1725834134       11.0465190902        7.8270501485
  H        12.0599516766       10.8277557575        6.8243998054
  H        12.2329025525        9.0121338290        7.1432431176
  H        17.9948358634        8.4992521603        9.8932374019
  H        15.3372572962        8.5901181786       10.8650132359
  H         8.8741525115        8.5988230595       10.7691738003
  H         8.1214830151        9.9772592361       11.3598648398
  H         7.7372894525        9.3250757762        9.7086569883
  H         9.3689196780       12.5716354919        9.2869930219
  H         8.0534684767       11.5381990193        8.6797665048
  H         8.0762173746       12.0822311476       10.4115455725
  H        10.9363442267        4.5064297964        7.8988468892
  H        11.8694583392        5.6568689554        9.1084590596
  H        12.3047738796        9.5545582523       11.9566180415
  H        12.0710842948       11.1743297311        9.2193503227
  C        14.1577121335       10.0799060934        5.0957520708
  H        19.9641984678       10.1193576285        7.4103451075
  H         8.8284378506        6.9739758548        7.1062575509
  H        14.5553685740        9.5926278880        4.2880763677
  H        13.1215344942       10.1157919061        5.0500027196
  H        14.5110101355       11.0659610626        5.0459864354
  H        10.2524129921       10.7758587273       10.6269400007
      57
 i =     1307, time =      653.500, E =      -287.9493300801
  C        17.0171478975       10.1516915282        5.7109563299
  C        16.1790190894        9.5568218684        6.6029794761
  C        16.7424767635        9.2316809706        7.9207296201
  C        18.1796927829        9.3133227760        8.1051301029
  C        18.9230162987        9.9746176656        7.1533649747
  C        18.3408773645       10.4593872264        5.9499314587
  C        15.8588403123        8.9328802050        8.9807025201
  C        14.4235181198        9.3129709714        8.9012250828
  C        13.9454021243       10.0115656222        7.6726709188
  C        14.6495343273        9.4584854167        6.4009747171
  C        13.6802970024        9.1979910084       10.0404743142
  C        12.1774755131        9.2386747426        9.9869558809
  C        11.7598451938       10.1862129783        8.8737335762
  C        12.4221962256        9.9940876369        7.5400314695
  C        11.6230405952        7.7702009689        9.5892159772
  C        10.3465776480        7.5611012492        8.9241501821
  C         9.7796269203        8.7354088336        8.2511614007
  C        10.1834621351       10.0666159540        8.6739877952
  N         9.4744372145       10.5750018139        9.9375662293
  C         8.6718910520       11.8004205492        9.5459806735
  O        11.6083431356        9.6835501867       11.2464071652
  O        12.3829025588        6.7827423863        9.8844452911
  C        10.1996293900        6.3469241608        8.1487134369
  O         9.1047644664        6.0661640274        7.4114187819
  O         8.8373538107        8.6265081923        7.3949372636
  O        14.2302231669        8.8331455086       11.2346363361
  O        14.2049466450        8.0383520717        6.3994393650
  O        16.3803178063        8.4300209734       10.0624095667
  O        18.7811882127        8.8323158530        9.2506966088
  N        10.9500850455        5.3448548631        8.4736893627
  C         8.5009102862        9.5787339865       10.4676129209
  H        16.5958673041       10.5145500009        4.7634025294
  H        18.9123649268       11.0660819661        5.2693061310
  H         9.9433054168       10.7497219733        7.8320816607
  H        14.8885468603        7.5798528032        5.9106542183
  H        14.1724316737       11.0624225086        7.8229957772
  H        12.0542683865       10.8148472752        6.8199682615
  H        12.2372994583        9.0101119559        7.1383003402
  H        18.0008939601        8.5016497978        9.8877505490
  H        15.3445028658        8.5866937016       10.8704375228
  H         8.8760151091        8.6005838872       10.7808495983
  H         8.1188662497        9.9784452898       11.3631600356
  H         7.7429648516        9.3112563554        9.7097861093
  H         9.3676633047       12.5673230448        9.2625752230
  H         8.0531790489       11.5465471241        8.6832457523
  H         8.0723165301       12.0883278363       10.4083909312
  H        10.9382082693        4.5070273737        7.9017742091
  H        11.8619485328        5.6510122082        9.1082987685
  H        12.3110521066        9.5548143064       11.9552292299
  H        12.0781153421       11.1759936449        9.2197855922
  C        14.1590468040       10.0812320217        5.0967670176
  H        19.9574786954       10.1161711675        7.4070697563
  H         8.8291457243        6.9799127345        7.0983680671
  H        14.5560786286        9.5971158573        4.2822274323
  H        13.1112070606       10.1128050468        5.0405296357
  H        14.5128564857       11.0624943370        5.0416172802
  H        10.2412517214       10.7785638084       10.6251491137
      57
 i =     1308, time =      654.000, E =      -287.9527891587
  C        17.0152432378       10.1538735398        5.7116027702
  C        16.1787355015        9.5569050065        6.6042812712
  C        16.7408696900        9.2311939043        7.9212576892
  C        18.1792540353        9.3127680154        8.1013513593
  C        18.9253129682        9.9743432803        7.1543806588
  C        18.3417270663       10.4613189815        5.9518258024
  C        15.8576010438        8.9337533856        8.9790823032
  C        14.4214859483        9.3174492856        8.9012554890
  C        13.9421663893       10.0135303553        7.6708950157
  C        14.6486787681        9.4581120124        6.4015359164
  C        13.6833161669        9.1962263495       10.0428152358
  C        12.1792110070        9.2331011842        9.9839159029
  C        11.7602346629       10.1840876909        8.8759265249
  C        12.4237704859        9.9913444433        7.5400994833
  C        11.6220573957        7.7702536793        9.5888057086
  C        10.3438234257        7.5590426878        8.9255265759
  C         9.7823445274        8.7355599589        8.2491178944
  C        10.1839470951       10.0693410254        8.6763500598
  N         9.4743472760       10.5739433939        9.9377821947
  C         8.6712695536       11.8008277442        9.5449216298
  O        11.6105030174        9.6812730886       11.2447183294
  O        12.3857198759        6.7849778080        9.8809739115
  C        10.1998927835        6.3496909502        8.1488046378
  O         9.1117125443        6.0688223665        7.4032578443
  O         8.8363873089        8.6245874466        7.3961546491
  O        14.2342703770        8.8351110873       11.2337466539
  O        14.2013814513        8.0376986559        6.3983672907
  O        16.3784213162        8.4306102680       10.0622277039
  O        18.7824952674        8.8305011931        9.2486779444
  N        10.9437456178        5.3449143480        8.4819648065
  C         8.5005544131        9.5781710777       10.4684214787
  H        16.5918176726       10.5013436316        4.7525750272
  H        18.9096032838       11.0521816485        5.2795450296
  H         9.9276064797       10.7547485925        7.8202726327
  H        14.8785441065        7.5837992946        5.9146493722
  H        14.1739121288       11.0796254066        7.8183576998
  H        12.0498042459       10.7990365645        6.8176592948
  H        12.2399056167        9.0070299631        7.1322453382
  H        18.0098130958        8.5054998545        9.8789974665
  H        15.3502543696        8.5833514974       10.8772451754
  H         8.8801677821        8.6027515969       10.7919350119
  H         8.1137029087        9.9815771725       11.3689903542
  H         7.7487665849        9.2991756834        9.7114728527
  H         9.3673864952       12.5646079910        9.2380679929
  H         8.0524971662       11.5545677185        8.6869064733
  H         8.0681387652       12.0949500098       10.4052969501
  H        10.9394703854        4.5070854244        7.9044983231
  H        11.8506028552        5.6446833715        9.1065806687
  H        12.3158062891        9.5549992430       11.9518583224
  H        12.0838023780       11.1786318066        9.2205685423
  C        14.1604616483       10.0825814547        5.0982613323
  H        19.9520905900       10.1134847835        7.4034324763
  H         8.8282013512        6.9865252276        7.0907183556
  H        14.5588939995        9.5979037146        4.2713136259
  H        13.0971052619       10.1092810613        5.0308010637
  H        14.5159422173       11.0640087181        5.0369948528
  H        10.2290779221       10.7806067555       10.6235470445
      57
 i =     1309, time =      654.500, E =      -287.9566127542
  C        17.0131835702       10.1562344071        5.7117737440
  C        16.1783913327        9.5569864169        6.6060605782
  C        16.7393045323        9.2307226382        7.9213192705
  C        18.1785216175        9.3120093323        8.0979322391
  C        18.9276128588        9.9742144409        7.1550965231
  C        18.3427015138       10.4629799051        5.9542208687
  C        15.8561764745        8.9346971833        8.9775346940
  C        14.4198644103        9.3218475805        8.9013236395
  C        13.9389496776       10.0156824571        7.6690354660
  C        14.6477877916        9.4575736274        6.4021499505
  C        13.6864504354        9.1941772896       10.0454658174
  C        12.1808929802        9.2273904694        9.9808163776
  C        11.7603350702       10.1820760373        8.8781906689
  C        12.4253667455        9.9886305135        7.5399716018
  C        11.6213537102        7.7700297118        9.5886438296
  C        10.3410708405        7.5574168388        8.9266485495
  C         9.7848395349        8.7351771583        8.2470506521
  C        10.1848776499       10.0725812804        8.6785962625
  N         9.4740614335       10.5728492679        9.9377500046
  C         8.6707222492       11.8011802320        9.5439699086
  O        11.6128039067        9.6789156640       11.2430896697
  O        12.3884518781        6.7874164535        9.8774925600
  C        10.1998998595        6.3523710105        8.1489283678
  O         9.1187806904        6.0715578439        7.3951673248
  O         8.8355839032        8.6227300470        7.3974311232
  O        14.2382998405        8.8370916261       11.2325885126
  O        14.1977864939        8.0372428463        6.3973369978
  O        16.3763560254        8.4312283662       10.0621867358
  O        18.7835699404        8.8286747905        9.2466021225
  N        10.9378937288        5.3447847614        8.4902908764
  C         8.5001595849        9.5773615494       10.4692638721
  H        16.5883485623       10.4875815455        4.7427281684
  H        18.9082024069       11.0392491359        5.2881114829
  H         9.9118908184       10.7587056563        7.8104705620
  H        14.8703282791        7.5856295911        5.9170778508
  H        14.1767349692       11.0970535176        7.8129947435
  H        12.0464906687       10.7806178126        6.8173301797
  H        12.2407927443        9.0029818289        7.1252666304
  H        18.0212576718        8.5105765331        9.8673648800
  H        15.3545605568        8.5801599425       10.8851886844
  H         8.8865810618        8.6054701606       10.8024306143
  H         8.1062043420        9.9864217505       11.3767278105
  H         7.7546021117        9.2888033210        9.7136140821
  H         9.3679064355       12.5632405869        9.2136749078
  H         8.0511300355       11.5619897623        8.6904426289
  H         8.0638929048       12.1021226744       10.4021662581
  H        10.9401142881        4.5068709009        7.9072085089
  H        11.8355919361        5.6378712125        9.1034426607
  H        12.3190168830        9.5550984316       11.9464826815
  H        12.0880767997       11.1818589223        9.2216139406
  C        14.1618769712       10.0839227291        5.1001438848
  H        19.9487609375       10.1113770782        7.3996201314
  H         8.8258373725        6.9934780499        7.0834744606
  H        14.5634155649        9.5954947596        4.2562435608
  H        13.0807202879       10.1052305522        5.0209165158
  H        14.5201694963       11.0704159358        5.0321679240
  H        10.2164386774       10.7821284034       10.6225542508
      57
 i =     1310, time =      655.000, E =      -287.9601057736
  C        17.0110059390       10.1587410620        5.7114630869
  C        16.1779865845        9.5570718356        6.6082797422
  C        16.7378168545        9.2302768288        7.9209068168
  C        18.1775105133        9.3110535246        8.0949241556
  C        18.9298292287        9.9742252226        7.1554899380
  C        18.3437077455       10.4642913078        5.9571402792
  C        15.8545726913        8.9356976568        8.9761099502
  C        14.4186839696        9.3261189816        8.9014246236
  C        13.9358266079       10.0180713793        7.6671334926
  C        14.6468675331        9.4568785140        6.4028050896
  C        13.6896529679        9.1918769049       10.0483620916
  C        12.1824949325        9.2216271220        9.9777146487
  C        11.7601657011       10.1802347984        8.8804807613
  C        12.4269435341        9.9859251716        7.5396616040
  C        11.6209506930        7.7695229193        9.5887295388
  C        10.3383578682        7.5562633997        8.9275060922
  C         9.7870769046        8.7342779889        8.2450032701
  C        10.1862134485       10.0762977827        8.6806368284
  N         9.4735311410       10.5717363065        9.9374440069
  C         8.6702848699       11.8015173279        9.5431395081
  O        11.6152119800        9.6764992547       11.2415315002
  O        12.3910628214        6.7900372811        9.8740382735
  C        10.1996419504        6.3549264822        8.1490774962
  O         9.1258786991        6.0743626468        7.3872238155
  O         8.8349538201        8.6209610028        7.3987499332
  O        14.2422717423        8.8390629915       11.2311941554
  O        14.1941725442        8.0370183623        6.3963901851
  O        16.3741475493        8.4318702301       10.0622752147
  O        18.7844337152        8.8268773453        9.2444550267
  N        10.9325636668        5.3444354673        8.4985377806
  C         8.4997225882        9.5763324012       10.4702142033
  H        16.5856688567       10.4734402962        4.7342877310
  H        18.9088526049       11.0281622518        5.2940633295
  H         9.8967170375       10.7611305343        7.8034051872
  H        14.8645746537        7.5849235782        5.9174926371
  H        14.1805673294       11.1134544350        7.8068697538
  H        12.0442362041       10.7603100618        6.8187060023
  H        12.2400642272        8.9982216734        7.1177126990
  H        18.0344965147        8.5164673768        9.8536371916
  H        15.3574143945        8.5772355400       10.8938884462
  H         8.8950886636        8.6088490501       10.8121852293
  H         8.0968100548        9.9925591910       11.3854303058
  H         7.7602630501        9.2802203240        9.7160436767
  H         9.3689442785       12.5628934090        9.1900084514
  H         8.0488378961       11.5684590115        8.6935320970
  H         8.0598553716       12.1097500833       10.3989463119
  H        10.9401293333        4.5066544043        7.9100686454
  H        11.8174801443        5.6306562468        9.0991533933
  H        12.3207662256        9.5550737883       11.9393325861
  H        12.0908199114       11.1852368413        9.2228196078
  C        14.1632155361       10.0852222034        5.1022580450
  H        19.9481063224       10.1099315627        7.3958421770
  H         8.8223482986        7.0003249347        7.0769226149
  H        14.5689956253        9.5906753249        4.2385503648
  H        13.0638441063       10.1007397453        5.0111463828
  H        14.5252128424       11.0810519307        5.0272732969
  H        10.2040763369       10.7832610765       10.6226143616
      57
 i =     1311, time =      655.500, E =      -287.9628061316
  C        17.0087179800       10.1613911054        5.7106817391
  C        16.1775181717        9.5571714541        6.6109212727
  C        16.7364157249        9.2298568650        7.9200205089
  C        18.1762290535        9.3099002075        8.0923173941
  C        18.9319297506        9.9743663088        7.1555621016
  C        18.3446817437       10.4652201868        5.9606199553
  C        15.8527778002        8.9367545667        8.9748339874
  C        14.4179452967        9.3302859043        8.9015560422
  C        13.9328203743       10.0207641766        7.6651993661
  C        14.6459121327        9.4560273383        6.4034996567
  C        13.6929255310        9.1893284454       10.0514748863
  C        12.1840171296        9.2158083690        9.9746193181
  C        11.7597478344       10.1785864769        8.8827864055
  C        12.4284878367        9.9831517010        7.5391907301
  C        11.6208554565        7.7687279667        9.5890579001
  C        10.3356784861        7.5555898244        8.9281088562
  C         9.7890656796        8.7328823374        8.2429882174
  C        10.1879283765       10.0804845060        8.6824312641
  N         9.4727079989       10.5706058701        9.9368431121
  C         8.6699836322       11.8018857580        9.5424204411
  O        11.6177187336        9.6740109649       11.2400205686
  O        12.3935615860        6.7928556557        9.8705947998
  C        10.1991157912        6.3573621037        8.1492466629
  O         9.1330274812        6.0772707099        7.3793714280
  O         8.8344923822        8.6192755981        7.4001124592
  O        14.2462093878        8.8410299223       11.2295809820
  O        14.1905190468        8.0370331439        6.3955353810
  O        16.3717895227        8.4325408766       10.0624795808
  O        18.7851401442        8.8251284869        9.2421791287
  N        10.9276788236        5.3438368067        8.5066996991
  C         8.4992330211        9.5751057055       10.4713656072
  H        16.5838785747       10.4589288714        4.7274112751
  H        18.9120326478       11.0193807168        5.2968266038
  H         9.8823555155       10.7617722918        7.7994708050
  H        14.8614389455        7.5815679949        5.9157664405
  H        14.1851368306       11.1279998035        7.7998933249
  H        12.0428248172       10.7386821476        6.8213732293
  H        12.2378724210        8.9930025410        7.1098603996
  H        18.0487311262        8.5227280703        9.8386442331
  H        15.3588721276        8.5746455770       10.9030917444
  H         8.9055893283        8.6130340484       10.8212175320
  H         8.0859072907        9.9995860126       11.3942003464
  H         7.7656131838        9.2733074946        9.7186089972
  H         9.3701839397       12.5631685744        9.1673278800
  H         8.0454187037       11.5737792119        8.6959789030
  H         8.0562278181       12.1178377423       10.3955460344
  H        10.9395284857        4.5066741431        7.9132789175
  H        11.7967893527        5.6230199610        9.0940378246
  H        12.3213271500        9.5548701445       11.9307111484
  H        12.0920016116       11.1884052293        9.2241082089
  C        14.1644470696       10.0864881492        5.1044608427
  H        19.9504479712       10.1091621429        7.3921950062
  H         8.8180005223        7.0067566591        7.0712301845
  H        14.5749987666        9.5842927518        4.2196892813
  H        13.0478882750       10.0958474305        5.0016194690
  H        14.5306911742       11.0949815919        5.0223901746
  H        10.1924836581       10.7841538620       10.6241114802
      57
 i =     1312, time =      656.000, E =      -287.9644034846
  C        17.0063277924       10.1641784479        5.7094514578
  C        16.1769842938        9.5572987407        6.6139644675
  C        16.7351079366        9.2294611179        7.9186637800
  C        18.1746874987        9.3085513230        8.0900970568
  C        18.9339053782        9.9746286736        7.1553252022
  C        18.3455822456       10.4657582232        5.9646669480
  C        15.8507825998        8.9378678030        8.9737321462
  C        14.4176474000        9.3343720838        8.9017179029
  C        13.9299519133       10.0238134980        7.6632400367
  C        14.6449167848        9.4550199736        6.4042328693
  C        13.6962709204        9.1865344791       10.0547706728
  C        12.1854609027        9.2099305126        9.9715370579
  C        11.7591005102       10.1771496988        8.8850975135
  C        12.4299912672        9.9802217942        7.5385888836
  C        11.6210739328        7.7676415159        9.5896242328
  C        10.3330233341        7.5553990186        8.9284681314
  C         9.7908185306        8.7310133664        8.2410172118
  C        10.1900003382       10.0851249118        8.6839520689
  N         9.4715499733       10.5694616231        9.9359328962
  C         8.6698402345       11.8023299900        9.5417927166
  O        11.6203071933        9.6714391952       11.2385260223
  O        12.3959592216        6.7958868801        9.8671448936
  C        10.1983223306        6.3596842902        8.1494291313
  O         9.1402554460        6.0803160700        7.3715424014
  O         8.8341943494        8.6176685763        7.4015190966
  O        14.2501373605        8.8429962141       11.2277675861
  O        14.1868307908        8.0372763355        6.3947621520
  O        16.3692736294        8.4332461648       10.0627861943
  O        18.7857579050        8.8234548092        9.2397037111
  N        10.9231428472        5.3429606868        8.5147674024
  C         8.4986809931        9.5737059546       10.4728095443
  H        16.5830263631       10.4440915059        4.7221426827
  H        18.9179537775       11.0130766964        5.2961511600
  H         9.8690302303       10.7605095560        7.7989054329
  H        14.8606607728        7.5757385208        5.9120681787
  H        14.1902032494       11.1400357772        7.7919997135
  H        12.0419749314       10.7164076213        6.8248031549
  H        12.2343848217        8.9876003920        7.1020010904
  H        18.0629109410        8.5288116389        9.8234220567
  H        15.3589874067        8.5724551139       10.9125594305
  H         8.9179710202        8.6181616883       10.8295524771
  H         8.0738895890       10.0070954342       11.4021695103
  H         7.7705091757        9.2679223217        9.7211524230
  H         9.3713039002       12.5636657326        9.1458874862
  H         8.0407408895       11.5777996518        8.6976818018
  H         8.0531963860       12.1263899489       10.3918900402
  H        10.9383319445        4.5071116520        7.9170152843
  H        11.7742538949        5.6149767955        9.0885569786
  H        12.3210958899        9.5544146622       11.9210495583
  H        12.0916084044       11.1910526252        9.2254185832
  C        14.1655615886       10.0877475022        5.1066126479
  H        19.9558357693       10.1090450266        7.3887106282
  H         8.8130485822        7.0125120236        7.0665512417
  H        14.5808302201        9.5771640792        4.2010577179
  H        13.0340474559       10.0906006682        4.9924648376
  H        14.5361631928       11.1110752637        5.0176114248
  H        10.1820455761       10.7849265254       10.6273415167
      57
 i =     1313, time =      656.500, E =      -287.9647063294
  C        17.0038610856       10.1670736612        5.7078149102
  C        16.1763877825        9.5574694097        6.6173626562
  C        16.7339065935        9.2290884993        7.9168548239
  C        18.1729098049        9.3070206564        8.0882588439
  C        18.9357576570        9.9750016824        7.1548044484
  C        18.3463887342       10.4659215469        5.9692248201
  C        15.8485952954        8.9390301222        8.9728347522
  C        14.4177889366        9.3383737084        8.9019114192
  C        13.9272597973       10.0272352289        7.6612729988
  C        14.6438845991        9.4538629097        6.4049991865
  C        13.6996688323        9.1835174577       10.0581877573
  C        12.1868185244        9.2040304813        9.9684942966
  C        11.7582452894       10.1759477628        8.8873874932
  C        12.4314394113        9.9770607541        7.5378989805
  C        11.6216070184        7.7662714353        9.5904187623
  C        10.3303999457        7.5556901976        8.9285939380
  C         9.7923402845        8.7287113781        8.2391156144
  C        10.1923957027       10.0901589239        8.6851739294
  N         9.4700339536       10.5683190189        9.9347164922
  C         8.6698694102       11.8028857031        9.5412301479
  O        11.6229343522        9.6687921304       11.2370212371
  O        12.3982525081        6.7991231063        9.8636938043
  C        10.1972730522        6.3618839307        8.1496175735
  O         9.1475430490        6.0835090303        7.3637233794
  O         8.8340552452        8.6161454486        7.4029599702
  O        14.2540523866        8.8449506774       11.2257875401
  O        14.1831602021        8.0377181983        6.3940486168
  O        16.3666080603        8.4339874644       10.0631793364
  O        18.7863641450        8.8219001282        9.2369650651
  N        10.9188687107        5.3417874740        8.5226700235
  C         8.4980623386        9.5721680343       10.4746183238
  H        16.5831128284       10.4291081922        4.7184411583
  H        18.9264636080       11.0091446255        5.2921759447
  H         9.8570091710       10.7573542549        7.8017944769
  H        14.8616175985        7.5679157329        5.9068563013
  H        14.1955233014       11.1490067346        7.7832037740
  H        12.0413499879       10.6943992019        6.8283414017
  H        12.2298057511        8.9823236879        7.0944823846
  H        18.0756699367        8.5340483137        9.8092767140
  H        15.3578150790        8.5707406669       10.9220041762
  H         8.9320216469        8.6243135062       10.8371654246
  H         8.0612162904       10.0146539683       11.4085092659
  H         7.7747795646        9.2639378549        9.7235063097
  H         9.3719975621       12.5640079643        9.1260670136
  H         8.0347914366       11.5803938946        8.6986387996
  H         8.0509467639       12.1353507837       10.3879504059
  H        10.9365754191        4.5080719586        7.9213879206
  H        11.7510295757        5.6066605062        9.0833816583
  H        12.3205792319        9.5536240329       11.9109554523
  H        12.0896551348       11.1929117728        9.2267003932
  C        14.1665559411       10.0890309206        5.1085727422
  H        19.9639923367       10.1095175190        7.3853812913
  H         8.8077636052        7.0173481785        7.0630473027
  H        14.5859453132        9.5700644206        4.1840129594
  H        13.0233667580       10.0850896560        4.9838679250
  H        14.5411399399       11.1280274319        5.0130719126
  H        10.1730644999       10.7856463370       10.6324341409
      57
 i =     1314, time =      657.000, E =      -287.9639670821
  C        17.0013495682       10.1700377741        5.7058337705
  C        16.1757336450        9.5577012423        6.6210547568
  C        16.7328227588        9.2287360706        7.9146255198
  C        18.1709281475        9.3053284615        8.0867939674
  C        18.9375075956        9.9754729700        7.1540387650
  C        18.3471055571       10.4657548259        5.9741906196
  C        15.8462338229        8.9402329081        8.9721671302
  C        14.4183615028        9.3422813243        8.9021394923
  C        13.9247829904       10.0310201304        7.6593162227
  C        14.6428218650        9.4525661552        6.4057915397
  C        13.7030922095        9.1803080129       10.0616521938
  C        12.1880816726        9.1981558062        9.9655211242
  C        11.7572051376       10.1749974606        8.8896253137
  C        12.4328193374        9.9736015795        7.5371724645
  C        11.6224467405        7.7646355062        9.5914261402
  C        10.3278175527        7.5564512657        8.9285013275
  C         9.7936393597        8.7260291435        8.2373103240
  C        10.1950765063       10.0955034431        8.6860855659
  N         9.4681565076       10.5672000942        9.9332161313
  C         8.6700741927       11.8035782338        9.5406973447
  O        11.6255467623        9.6660852012       11.2354788708
  O        12.4004377876        6.8025452613        9.8602524696
  C        10.1959904978        6.3639503849        8.1498034859
  O         9.1548516549        6.0868463882        7.3559238541
  O         8.8340685196        8.6147133121        7.4044221210
  O        14.2579418323        8.8468774394       11.2236821299
  O        14.1795788649        8.0383147485        6.3933626633
  O        16.3638065686        8.4347646066       10.0636421910
  O        18.7870387787        8.8205111151        9.2339044698
  N        10.9147531558        5.3403053598        8.5303180803
  C         8.4973768538        9.5705298166       10.4768428876
  H        16.5840770512       10.4142104972        4.7161372136
  H        18.9370669907       11.0071789209        5.2854391725
  H         9.8465131897       10.7524627686        7.8080276250
  H        14.8634373939        7.5587903098        5.9007812444
  H        14.2008759539       11.1545517025        7.7735691156
  H        12.0405722968       10.6736342868        6.8312665701
  H        12.2243635148        8.9774550113        7.0876465841
  H        18.0855639353        8.5377534592        9.7975633084
  H        15.3554282939        8.5695713225       10.9311483781
  H         8.9474784967        8.6315225046       10.8440354243
  H         8.0483361402       10.0218633980       11.4125379987
  H         7.7782728279        9.2612045484        9.7255236501
  H         9.3720080987       12.5638717249        9.1082297235
  H         8.0276695232       11.5814987894        8.6989659198
  H         8.0496337419       12.1446460347       10.3837352961
  H        10.9343078818        4.5095668509        7.9264399469
  H        11.7285774418        5.5983043964        9.0793667857
  H        12.3203548075        9.5524126052       11.9011211794
  H        12.0862054909       11.1937938783        9.2279240729
  C        14.1674360485       10.0903715346        5.1102195518
  H        19.9743437180       10.1104764596        7.3821503794
  H         8.8024033879        7.0210875725        7.0608424928
  H        14.5899132252        9.5636550883        4.1696975492
  H        13.0166217851       10.0794203363        4.9760095562
  H        14.5451647420       11.1445571456        5.0089124894
  H        10.1656606557       10.7863203015       10.6393114636
      57
 i =     1315, time =      657.500, E =      -287.9628898492
  C        16.9988298010       10.1730246420        5.7035874000
  C        16.1750284262        9.5580132615        6.6249664036
  C        16.7318643322        9.2283989222        7.9120220561
  C        18.1687822668        9.3035006542        8.0856882834
  C        18.9391905080        9.9760280265        7.1530785268
  C        18.3477556951       10.4653240705        5.9794248150
  C        15.8437257252        8.9414667977        8.9717471818
  C        14.4193480992        9.3460816416        8.9024066049
  C        13.9225580747       10.0351343807        7.6573872484
  C        14.6417373903        9.4511431981        6.4066013878
  C        13.7065082307        9.1769443231       10.0650800430
  C        12.1892426215        9.1923615034        9.9626494521
  C        11.7560043228       10.1743067858        8.8917769843
  C        12.4341182713        9.9697936973        7.5364635139
  C        11.6235742248        7.7627624869        9.5926246438
  C        10.3252875625        7.5576576536        8.9282102810
  C         9.7947278434        8.7230310433        8.2356279206
  C        10.1980014394       10.1010550584        8.6866919719
  N         9.4659349552       10.5661326853        9.9314738721
  C         8.6704447566       11.8044204820        9.5401521972
  O        11.6280865475        9.6633396020       11.2338746399
  O        12.4025124888        6.8061231579        9.8568410319
  C        10.1945076573        6.3658717078        8.1499791659
  O         9.1621214131        6.0903099256        7.3481799857
  O         8.8342251388        8.6133799809        7.4058900683
  O        14.2617860425        8.8487574079       11.2214995732
  O        14.1761645300        8.0390149805        6.3926690056
  O        16.3608877002        8.4355758832       10.0641573838
  O        18.7878476724        8.8193283229        9.2304819241
  N        10.9106822541        5.3385127574        8.5376105162
  C         8.4966278729        9.5688301207       10.4795078894
  H        16.5857987758       10.3996635940        4.7149364013
  H        18.9490114259       11.0065632799        5.2767839292
  H         9.8376944401       10.7461363178        7.8172868730
  H        14.8651672123        7.5491486770        5.8945652278
  H        14.2060697451       11.1565217889        7.7632047191
  H        12.0392661799       10.6550553518        6.8328739348
  H        12.2183010761        8.9732230080        7.0818066954
  H        18.0913600040        8.5393523481        9.7894391951
  H        15.3519307737        8.5690015692       10.9397362047
  H         8.9640383288        8.6397644841       10.8501526321
  H         8.0356609247       10.0283852796       11.4137653753
  H         7.7808785575        9.2595534596        9.7270964416
  H         9.3711513932       12.5630107023        9.0926899380
  H         8.0195788953       11.5811186827        8.6988844839
  H         8.0493709976       12.1541886984       10.3792902480
  H        10.9315884321        4.5115069682        7.9321363248
  H        11.7085431875        5.5902302319        9.0774882780
  H        12.3209993024        9.5507042211       11.8922447334
  H        12.0813782278       11.1936029680        9.2290836471
  C        14.1682144541       10.0917985350        5.1114570858
  H        19.9860957835       10.1117887424        7.3789296335
  H         8.7972004175        7.0236280180        7.0600104935
  H        14.5924328648        9.5584603097        4.1589929515
  H        13.0142925914       10.0737080817        4.9690523295
  H        14.5478549740       11.1595209915        5.0052665202
  H        10.1597628265       10.7868941428       10.6476779756
      57
 i =     1316, time =      658.000, E =      -287.9624556261
  C        16.9963075603       10.1760242374        5.7011377796
  C        16.1742696889        9.5584296343        6.6290664643
  C        16.7310230427        9.2280656859        7.9090668414
  C        18.1664879246        9.3015421124        8.0849093536
  C        18.9408712404        9.9766579161        7.1519680894
  C        18.3483799652       10.4646992502        5.9848381028
  C        15.8410723891        8.9427395248        8.9715788640
  C        14.4207389539        9.3498099205        8.9027222336
  C        13.9205883791       10.0395786856        7.6554764046
  C        14.6406270993        9.4495907166        6.4074300029
  C        13.7099260775        9.1734241563       10.0684270841
  C        12.1903099342        9.1866290656        9.9598733749
  C        11.7546507338       10.1738659264        8.8938356564
  C        12.4353380881        9.9655580416        7.5358116806
  C        11.6249757300        7.7606655311        9.5940034869
  C        10.3227874094        7.5592906565        8.9277419907
  C         9.7956357102        8.7197491991        8.2340707322
  C        10.2011685869       10.1067698686        8.6870223431
  N         9.4633730965       10.5651345624        9.9295240559
  C         8.6709650646       11.8054244845        9.5395420567
  O        11.6305330089        9.6605427161       11.2321697196
  O        12.4045036450        6.8098644316        9.8534372703
  C        10.1928475291        6.3676613806        8.1501387857
  O         9.1693752987        6.0939132754        7.3404499125
  O         8.8345167664        8.6121358167        7.4073661207
  O        14.2656121070        8.8505951811       11.2192632539
  O        14.1729448035        8.0397779777        6.3919259761
  O        16.3578337844        8.4364292174       10.0647149745
  O        18.7888353181        8.8183619049        9.2266422974
  N        10.9064901539        5.3363953962        8.5445440370
  C         8.4958109242        9.5670834612       10.4826483741
  H        16.5881348961       10.3855537064        4.7144269755
  H        18.9615798088       11.0065858655        5.2670900965
  H         9.8305095183       10.7387226993        7.8291863786
  H        14.8659444641        7.5396316095        5.8888098763
  H        14.2110195204       11.1549943017        7.7521142705
  H        12.0370930922       10.6392238288        6.8325914010
  H        12.2117793954        8.9697283879        7.0771536548
  H        18.0924108073        8.5385226339        9.7855056481
  H        15.3474026656        8.5690635909       10.9476605804
  H         8.9815989380        8.6490737460       10.8556012099
  H         8.0233742580       10.0340409307       11.4119128982
  H         7.7825740277        9.2587863854        9.7281888051
  H         9.3693132682       12.5612547252        9.0794869716
  H         8.0106918157       11.5793080219        8.6986897982
  H         8.0502282908       12.1640157235       10.3746347732
  H        10.9284418967        4.5137333365        7.9384416846
  H        11.6922850727        5.5826915680        9.0786957857
  H        12.3230112248        9.5484190913       11.8848194795
  H        12.0752742769       11.1923341556        9.2302131688
  C        14.1689192234       10.0933528074        5.1122322287
  H        19.9985041293       10.1133251917        7.3755760399
  H         8.7922815244        7.0249742259        7.0605642377
  H        14.5933592148        9.5547982155        4.1523804580
  H        13.0165494017       10.0679937593        4.9630413735
  H        14.5489539415       11.1721739492        5.0022029062
  H        10.1550636783       10.7872703556       10.6571708441
      57
 i =     1317, time =      658.500, E =      -287.9633681061
  C        16.9938240623       10.1789849951        5.6985860896
  C        16.1734642868        9.5589706918        6.6332639577
  C        16.7302999694        9.2277276948        7.9058272316
  C        18.1640932550        9.2994847391        8.0844361605
  C        18.9425921621        9.9773441328        7.1507685298
  C        18.3490109709       10.4639571491        5.9902641550
  C        15.8383154504        8.9440431884        8.9716629019
  C        14.4225050218        9.3534494484        8.9030934766
  C        13.9189018580       10.0442791847        7.6535980809
  C        14.6395025330        9.4479265007        6.4082669138
  C        13.7133061621        9.1697939779       10.0715989023
  C        12.1912779990        9.1810193938        9.9572250474
  C        11.7531678971       10.1736652586        8.8957650771
  C        12.4364572307        9.9608962507        7.5352530735
  C        11.6266117922        7.7583926166        9.5955307314
  C        10.3203294835        7.5613058740        8.9271256646
  C         9.7963810421        8.7162622962        8.2326609439
  C        10.2045385799       10.1125173148        8.6871146083
  N         9.4605169192       10.5642401131        9.9274358486
  C         8.6716044905       11.8065789724        9.5388221641
  O        11.6328418633        9.6577193317       11.2303580479
  O        12.4064134507        6.8137198732        9.8500659946
  C        10.1910607398        6.3693065278        8.1502755615
  O         9.1765443733        6.0976146634        7.3328056449
  O         8.8349313885        8.6109889780        7.4088322536
  O        14.2693922770        8.8523698656       11.2170288140
  O        14.1699813131        8.0405589901        6.3911081579
  O        16.3546682622        8.4373205576       10.0652991385
  O        18.7899904386        8.8176169656        9.2224163668
  N        10.9020874612        5.3339787079        8.5510328359
  C         8.4949331692        9.5653243533       10.4862381505
  H        16.5908859086       10.3721632160        4.7141392045
  H        18.9738816917       11.0065547680        5.2573774427
  H         9.8249431588       10.7307799044        7.8430237467
  H        14.8650455469        7.5309181254        5.8840926838
  H        14.2156132475       11.1502251976        7.7404678543
  H        12.0338426476       10.6267204697        6.8300338668
  H        12.2050319689        8.9670485495        7.0739017832
  H        18.0887120492        8.5352392200        9.7858452758
  H        15.3420042026        8.5697780817       10.9547365756
  H         8.9998211856        8.6593230756       10.8603986937
  H         8.0117595559       10.0386444833       11.4068852533
  H         7.7833639352        9.2587244828        9.7288027090
  H         9.3664790468       12.5585394643        9.0687815529
  H         8.0013403573       11.5761744337        8.6987201330
  H         8.0522370334       12.1740365715       10.3698779595
  H        10.9249272946        4.5159741346        7.9451695958
  H        11.6811274748        5.5760118172        9.0837747685
  H        12.3267058648        9.5455319358       11.8792844400
  H        12.0681044237       11.1900786599        9.2313551318
  C        14.1695732810       10.0950467932        5.1125021153
  H        20.0106535120       10.1149378922        7.3719961938
  H         8.7878012335        7.0251680434        7.0624756424
  H        14.5926292399        9.5529248467        4.1502323972
  H        13.0233145672       10.0623916507        4.9580839832
  H        14.5482664316       11.1817945009        4.9998172215
  H        10.1512253197       10.7873117308       10.6671867236
      57
 i =     1318, time =      659.000, E =      -287.9656926690
  C        16.9914041670       10.1818756957        5.6960211221
  C        16.1726133213        9.5596594903        6.6374898384
  C        16.7296877313        9.2273725421        7.9023587852
  C        18.1616333191        9.2973489553        8.0842405366
  C        18.9444006620        9.9780703450        7.1495342191
  C        18.3496793763       10.4631643623        5.9955763883
  C        15.8354844840        8.9453794342        8.9719907275
  C        14.4246221110        9.3570075100        8.9035301693
  C        13.9175077746       10.0491736342        7.6517522626
  C        14.6383685532        9.4461595938        6.4091063700
  C        13.7166291942        9.1660792124       10.0745212720
  C        12.1921494300        9.1755562409        9.9547177459
  C        11.7515694625       10.1736841928        8.8975425613
  C        12.4374534022        9.9558153858        7.5348008154
  C        11.6284425962        7.7559866006        9.5971792990
  C        10.3179093041        7.5636614424        8.9263920180
  C         9.7969897709        8.7126319077        8.2314071004
  C        10.2080965204       10.1181954381        8.6870244387
  N         9.4574024871       10.5634775307        9.9252711847
  C         8.6723285653       11.8078685407        9.5379480977
  O        11.6350006496        9.6548742442       11.2284366427
  O        12.4082602881        6.8176570650        9.8467307605
  C        10.1891944181        6.3708060488        8.1503837455
  O         9.1836225919        6.1013944842        7.3252607900
  O         8.8354582581        8.6099393925        7.4102800658
  O        14.2731214665        8.8540731367       11.2148385769
  O        14.1672992792        8.0413270638        6.3901944009
  O        16.3513957695        8.4382505135       10.0658992243
  O        18.7912639045        8.8170713995        9.2178476740
  N        10.8973997978        5.3312927866        8.5570649271
  C         8.4939975846        9.5635717596       10.4902484913
  H        16.5938539668       10.3596704034        4.7135686265
  H        18.9851822807       11.0058634128        5.2485220372
  H         9.8208412282       10.7229256092        7.8580003744
  H        14.8619639571        7.5234869856        5.8808068114
  H        14.2198194032       11.1426577197        7.7283820168
  H        12.0294422571       10.6177319013        6.8250897602
  H        12.1982321070        8.9651558308        7.0721757601
  H        18.0809773417        8.5297863906        9.7898912157
  H        15.3358983293        8.5711469856       10.9608692293
  H         9.0184741094        8.6704026744       10.8646126275
  H         8.0009434053       10.0421299075       11.3987630380
  H         7.7833264840        9.2591878093        9.7290057199
  H         9.3627097291       12.5548830992        9.0605589972
  H         7.9918200290       11.5718478237        8.6993187248
  H         8.0553973673       12.1842284004       10.3651226820
  H        10.9210754477        4.5179060093        7.9521132236
  H        11.6756961374        5.5703414677        9.0931343580
  H        12.3321732055        9.5420412044       11.8757955073
  H        12.0600765294       11.1870052839        9.2325815474
  C        14.1702099343       10.0968936502        5.1122543605
  H        20.0217775729       10.1164990556        7.3680949757
  H         8.7838364651        7.0243239319        7.0656739045
  H        14.5902905320        9.5529497778        4.1526447259
  H        13.0342590624       10.0569705579        4.9542147485
  H        14.5456978347       11.1879711401        4.9981607380
  H        10.1478326361       10.7868744886       10.6771257314
      57
 i =     1319, time =      659.500, E =      -287.9686196398
  C        16.9890628426       10.1846776916        5.6935205155
  C        16.1717134828        9.5605216913        6.6416873112
  C        16.7291748117        9.2269852220        7.8987093300
  C        18.1591349394        9.2951479100        8.0842932113
  C        18.9463406513        9.9788212070        7.1483132088
  C        18.3504087684       10.4623744317        6.0006782928
  C        15.8326028762        8.9467560523        8.9725486262
  C        14.4270717222        9.3605039728        8.9040441504
  C        13.9164049377       10.0542017742        7.6499306943
  C        14.6372261578        9.4442934725        6.4099450454
  C        13.7198861208        9.1622925628       10.0771297096
  C        12.1929308407        9.1702436842        9.9523553096
  C        11.7498618476       10.1738960104        8.8991519393
  C        12.4382979684        9.9503359312        7.5344460914
  C        11.6304269260        7.7534890025        9.5989250673
  C        10.3155151610        7.5663190513        8.9255715029
  C         9.7974900532        8.7089087667        8.2303103732
  C        10.2118454817       10.1237170765        8.6868195324
  N         9.4540561306       10.5628714007        9.9230843420
  C         8.6731005627       11.8092733615        9.5368794051
  O        11.6370222154        9.6519987804       11.2264103500
  O        12.4100722184        6.8216509601        9.8434242961
  C        10.1872931259        6.3721627384        8.1504598259
  O         9.1906401730        6.1052484985        7.3177920076
  O         8.8360883948        8.6089835294        7.4117067798
  O        14.2768059155        8.8557037450       11.2127270073
  O        14.1648987471        8.0420643856        6.3891699641
  O        16.3480095410        8.4392223709       10.0665086459
  O        18.7925802370        8.8166860916        9.2129885029
  N        10.8923906866        5.3283758111        8.5626855354
  C         8.4930051149        9.5618333178       10.4946458566
  H        16.5968603956       10.3481883932        4.7122267484
  H        18.9949060976       11.0040236729        5.2412303399
  H         9.8179535352       10.7158309334        7.8732325679
  H        14.8564045500        7.5176335613        5.8791755564
  H        14.2236731116       11.1328902318        7.7159406018
  H        12.0239678918       10.6121192180        6.8179190433
  H        12.1915051945        8.9639394835        7.0720390538
  H        18.0703813716        8.5226530288        9.7966475008
  H        15.3292601647        8.5731593359       10.9660175801
  H         9.0373969471        8.6822100392       10.8683372000
  H         7.9909355236       10.0445245471       11.3877650755
  H         7.7825938362        9.2600065126        9.7289169275
  H         9.3581353044       12.5503792566        9.0546950306
  H         7.9823877652       11.5664609725        8.7008088074
  H         8.0596934221       12.1946098711       10.3604727864
  H        10.9168916430        4.5191747183        7.9590501864
  H        11.6758478345        5.5656390664        9.1067198615
  H        12.3392664426        9.5379713919       11.8742484390
  H        12.0513956200       11.1833426848        9.2339878792
  C        14.1708713342       10.0989049407        5.1114984733
  H        20.0312679863       10.1179037409        7.3637910112
  H         8.7804051115        7.0226058578        7.0700637981
  H        14.5864751053        9.5548712395        4.1595169568
  H        13.0488460028       10.0517675930        4.9514225243
  H        14.5412254697       11.1905265981        4.9972564518
  H        10.1444660676       10.7858233874       10.6864257090
      57
 i =     1320, time =      660.000, E =      -287.9709488159
  C        16.9868158014       10.1873715859        5.6911585868
  C        16.1707608864        9.5615824054        6.6457920905
  C        16.7287494372        9.2265500140        7.8949341878
  C        18.1566281236        9.2928976102        8.0845654474
  C        18.9484415511        9.9795789657        7.1471520742
  C        18.3512114147       10.4616304912        6.0054799910
  C        15.8297010098        8.9481803211        8.9733178972
  C        14.4298321409        9.3639541795        8.9046467404
  C        13.9155887184       10.0592822273        7.6481263434
  C        14.6360778206        9.4423343210        6.4107779584
  C        13.7230620777        9.1584513407       10.0793557314
  C        12.1936282676        9.1650929983        9.9501447768
  C        11.7480522135       10.1742694909        8.9005748350
  C        12.4389522409        9.9445121405        7.5341631089
  C        11.6325144200        7.7509508445        9.6007395746
  C        10.3131382236        7.5692331785        8.9246987648
  C         9.7979091433        8.7051500957        8.2293706659
  C        10.2157888019       10.1289852614        8.6865756313
  N         9.4505061287       10.5624457029        9.9209288370
  C         8.6738793827       11.8107643111        9.5355857188
  O        11.6389324949        9.6490841965       11.2242991939
  O        12.4118779550        6.8256648708        9.8401449553
  C        10.1854084941        6.3733765953        8.1504998881
  O         9.1976204919        6.1091681158        7.3103822963
  O         8.8368127029        8.6081197967        7.4131079614
  O        14.2804448579        8.8572581335       11.2107307417
  O        14.1627685173        8.0427630382        6.3880308792
  O        16.3445070449        8.4402377432       10.0671220588
  O        18.7938492550        8.8164152435        9.2079063128
  N        10.8870826384        5.3252823680        8.5679651840
  C         8.4919600838        9.5601132910       10.4993755028
  H        16.5997515747       10.3378203650        4.7096920910
  H        19.0025948486       11.0006757138        5.2360642007
  H         9.8159734134       10.7102243569        7.8877283971
  H        14.8482919178        7.5135021295        5.8792699298
  H        14.2272580044       11.1217041248        7.7032482396
  H        12.0176484126       10.6095054568        6.8089415409
  H        12.1849595360        8.9632204905        7.0735072670
  H        18.0583041350        8.5144390679        9.8049117189
  H        15.3223107470        8.5757857748       10.9701569569
  H         9.0564147545        8.6946059436       10.8716707403
  H         7.9816804487       10.0459311831       11.3742735772
  H         7.7813412194        9.2610179243        9.7286944638
  H         9.3529688005       12.5452095765        9.0510033374
  H         7.9732907104       11.5601594976        8.7034718760
  H         8.0650869026       12.2051904307       10.3560509879
  H        10.9123730369        4.5194200388        7.9657361898
  H        11.6807377371        5.5617107359        9.1239812138
  H        12.3476032027        9.5333840974       11.8743269914
  H        12.0422949055       11.1793790817        9.2356834802
  C        14.1716062887       10.1010831278        5.1102658257
  H        20.0386433563       10.1190651567        7.3590385603
  H         8.7774878807        7.0202246503        7.0755191699
  H        14.5814076917        9.5585787819        4.1705516262
  H        13.0662825363       10.0468106185        4.9496701998
  H        14.5349016330       11.1894739088        4.9971093729
  H        10.1407553938       10.7840482714       10.6945567363
      57
 i =     1321, time =      660.500, E =      -287.9714786605
  C        16.9846957004       10.1899168207        5.6890197925
  C        16.1697592732        9.5628555577        6.6497006360
  C        16.7284029320        9.2260547071        7.8911268164
  C        18.1541661262        9.2906357858        8.0850246215
  C        18.9506981900        9.9803173732        7.1461040049
  C        18.3520811377       10.4609707786        6.0098630887
  C        15.8268395443        8.9496467267        8.9742678997
  C        14.4328536741        9.3673415779        8.9053424147
  C        13.9150550287       10.0642719930        7.6463485246
  C        14.6349368964        9.4403080217        6.4115917609
  C        13.7261116410        9.1546087072       10.0811135249
  C        12.1942420069        9.1601632013        9.9481131585
  C        11.7461647730       10.1747661438        8.9017811552
  C        12.4393672993        9.9384761151        7.5339166366
  C        11.6346284484        7.7484529435        9.6025751209
  C        10.3107938845        7.5723263827        8.9238186237
  C         9.7982694127        8.7014501309        8.2285935647
  C        10.2198936287       10.1338575505        8.6863717031
  N         9.4468115641       10.5622249939        9.9188721279
  C         8.6746142032       11.8122913798        9.5340609370
  O        11.6407519058        9.6461460642       11.2221524253
  O        12.4136925805        6.8296181809        9.8369237951
  C        10.1836122966        6.3744348363        8.1505018353
  O         9.2045167740        6.1131062274        7.3030844936
  O         8.8376151905        8.6073547620        7.4144662481
  O        14.2840010689        8.8587194509       11.2089030489
  O        14.1609015975        8.0434199805        6.3867943552
  O        16.3409197137        8.4412879432       10.0677303550
  O        18.7949714432        8.8162141791        9.2027142035
  N        10.8815891104        5.3221018726        8.5729482220
  C         8.4908805150        9.5584259129       10.5043225956
  H        16.6023951674       10.3287294373        4.7056908775
  H        19.0078653437       10.9956254160        5.2334593269
  H         9.8145814558       10.7068665375        7.9003595803
  H        14.8378565288        7.5110985873        5.8809917503
  H        14.2306785016       11.1101500650        7.6905310851
  H        12.0108851925       10.6093399144        6.7988549418
  H        12.1787369008        8.9627595447        7.0765250943
  H        18.0461925667        8.5058274998        9.8134058838
  H        15.3153786011        8.5789519562       10.9732486790
  H         9.0751823632        8.7073178117       10.8746908036
  H         7.9731234871       10.0465260543       11.3589553552
  H         7.7797887633        9.2620534990        9.7285241182
  H         9.3475486430       12.5396858228        9.0492502690
  H         7.9648236012       11.5531542456        8.7075007741
  H         8.0714701991       12.2158798772       10.3520268031
  H        10.9075490950        4.5183288055        7.9718896577
  H        11.6889464629        5.5582962389        9.1438302886
  H        12.3565489767        9.5284102129       11.8755493247
  H        12.0331054791       11.1754774032        9.2377692305
  C        14.1724634242       10.1034034638        5.1086246618
  H        20.0435226410       10.1199087176        7.3538715891
  H         8.7750495695        7.0174601153        7.0818351280
  H        14.5754634519        9.5637987405        4.1851190453
  H        13.0853522015       10.0421513900        4.9488992409
  H        14.5269187084       11.1850576852        4.9977016460
  H        10.1364367320       10.7814957271       10.7009967764
      57
 i =     1322, time =      661.000, E =      -287.9695964796
  C        16.9827032632       10.1923094813        5.6871445571
  C        16.1686994746        9.5643670133        6.6533594834
  C        16.7281216105        9.2254814969        7.8873355004
  C        18.1517709043        9.2883734433        8.0856405414
  C        18.9531156691        9.9810183489        7.1452031603
  C        18.3530115786       10.4604130047        6.0137837986
  C        15.8240463180        8.9511671058        8.9753753512
  C        14.4361194307        9.3706919907        8.9061414860
  C        13.9147844176       10.0690798930        7.6445850365
  C        14.6338026957        9.4382173396        6.4123826698
  C        13.7290272165        9.1507703629       10.0823480477
  C        12.1947812668        9.1554509966        9.9462601704
  C        11.7442024173       10.1753511543        8.9027598220
  C        12.4395019762        9.9323028853        7.5336636807
  C        11.6367134589        7.7460492163        9.6044050303
  C        10.3084686353        7.5755531409        8.9229675107
  C         9.7985979921        8.6978587278        8.2279707150
  C        10.2241717318       10.1382652842        8.6862744204
  N         9.4429840161       10.5622254159        9.9169475364
  C         8.6752626787       11.8138178875        9.5322955624
  O        11.6425302137        9.6431623674       11.2199976042
  O        12.4155560167        6.8334738597        9.8337539054
  C        10.1819548524        6.3753395233        8.1504628411
  O         9.2113564887        6.1170602462        7.2958672658
  O         8.8384889675        8.6066850257        7.4157813354
  O        14.2874785532        8.8600932079       11.2072705389
  O        14.1592516879        8.0440518901        6.3854736118
  O        16.3372374324        8.4423760624       10.0683337002
  O        18.7958744473        8.8160384716        9.1974534151
  N        10.8759786458        5.3188811090        8.5777488983
  C         8.4897767856        9.5567585385       10.5094186381
  H        16.6047550007       10.3209200158        4.7000773285
  H        19.0105656863       10.9887601505        5.2336221400
  H         9.8134632696       10.7063536701        7.9102852763
  H        14.8254400302        7.5102083163        5.8840873950
  H        14.2341265029       11.0992540799        7.6778561776
  H        12.0040595023       10.6109392643        6.7883410747
  H        12.1728725468        8.9622558996        7.0810097057
  H        18.0351380606        8.4973332184        9.8211003975
  H        15.3087514967        8.5825981857       10.9753165745
  H         9.0935892265        8.7202178149       10.8775224145
  H         7.9650153706       10.0465813144       11.3424402089
  H         7.7781566921        9.2629584553        9.7285968641
  H         9.3422130663       12.5341231373        9.0490930541
  H         7.9571228994       11.5455764571        8.7130510104
  H         8.0787939837       12.2267131995       10.3485145359
  H        10.9023851347        4.5156755575        7.9773669115
  H        11.6989117266        5.5550754218        9.1652329676
  H        12.3654906187        9.5231354943       11.8773603687
  H        12.0240479952       11.1719614275        9.2403664047
  C        14.1735045530       10.1058625922        5.1066519933
  H        20.0457849163       10.1203968271        7.3482996634
  H         8.7729877076        7.0145894763        7.0888605966
  H        14.5690586344        9.5701705198        4.2025019267
  H        13.1048251668       10.0377548402        4.9489991734
  H        14.5174637849       11.1777212487        4.9989931244
  H        10.1312845030       10.7781348254       10.7054241216
      57
 i =     1323, time =      661.500, E =      -287.9653692894
  C        16.9808677004       10.1945094314        5.6855866490
  C        16.1675893713        9.5661148310        6.6566557655
  C        16.7278968591        9.2248226651        7.8836717961
  C        18.1495033174        9.2861606188        8.0863709275
  C        18.9556417657        9.9816514301        7.1444927095
  C        18.3539710858       10.4599726231        6.0171505646
  C        15.8213976779        8.9527272312        8.9765967990
  C        14.4395563314        9.3739751391        8.9070381032
  C        13.9147575283       10.0735306979        7.6428547516
  C        14.6326937292        9.4361016253        6.4131330497
  C        13.7317525476        9.1470056664       10.0829910973
  C        12.1952464492        9.1510328576        9.9446160950
  C        11.7422032504       10.1759814301        8.9034865894
  C        12.4393178848        9.9261781134        7.5333680487
  C        11.6386773702        7.7438349874        9.6061718996
  C        10.3061891897        7.5788105846        8.9221973724
  C         9.7989148299        8.6944869710        8.2275013649
  C        10.2285529956       10.1420840841        8.6863319113
  N         9.4390950903       10.5624588669        9.9152111889
  C         8.6757724861       11.8152792471        9.5303230614
  O        11.6442878168        9.6401604749       11.2178979603
  O        12.4174786386        6.8371268211        9.8306837645
  C        10.1805148408        6.3760765827        8.1503816648
  O         9.2180442793        6.1209569083        7.2888219225
  O         8.8394123761        8.6061186374        7.4170306531
  O        14.2908195188        8.8613628994       11.2058831924
  O        14.1577873083        8.0446759627        6.3841140734
  O        16.3335126836        8.4434860769       10.0689238029
  O        18.7964861379        8.8158519848        9.1922417660
  N        10.8704168677        5.3157083178        8.5823914736
  C         8.4886836812        9.5551212433       10.5145018681
  H        16.6068218955       10.3144962237        4.6929849596
  H        19.0106420428       10.9802047773        5.2365815313
  H         9.8124186616       10.7090990539        7.9167363507
  H        14.8118002018        7.5104566334        5.8880945134
  H        14.2377581973       11.0902525904        7.6654925979
  H        11.9976727145       10.6135669107        6.7782647392
  H        12.1674736720        8.9613762517        7.0867586664
  H        18.0261560828        8.4895153057        9.8270449569
  H        15.3028618370        8.5865880151       10.9763600736
  H         9.1112143159        8.7329613651       10.8802483807
  H         7.9571695306       10.0464370826       11.3257349470
  H         7.7766913052        9.2635621074        9.7290917165
  H         9.3374336996       12.5289762821        9.0501383401
  H         7.9503966561       11.5376787311        8.7201033524
  H         8.0868822203       12.2375346309       10.3456766438
  H        10.8969265887        4.5114154811        7.9820278654
  H        11.7089445850        5.5518291031        9.1867986108
  H        12.3736672566        9.5177339798       11.8791746807
  H        12.0154845847       11.1691916215        9.2435400359
  C        14.1747717867       10.1084104456        5.1044825094
  H        20.0454534908       10.1205076024        7.3424601781
  H         8.7712070839        7.0119613559        7.0963175924
  H        14.5628234524        9.5770815470        4.2214528639
  H        13.1229800277       10.0336305281        4.9498325492
  H        14.5069573609       11.1682579441        5.0009002287
  H        10.1252555151       10.7740413864       10.7075666390
      57
 i =     1324, time =      662.000, E =      -287.9593245346
  C        16.9791634678       10.1965403970        5.6843366628
  C        16.1664080186        9.5681371746        6.6595716368
  C        16.7277144621        9.2240552395        7.8801469810
  C        18.1473608730        9.2839897040        8.0871890426
  C        18.9582725139        9.9822033955        7.1439881043
  C        18.3549435626       10.4596404753        6.0199863632
  C        15.8188992370        8.9543523200        8.9779195837
  C        14.4431783020        9.3772483194        8.9080455543
  C        13.9149495499       10.0775771661        7.6411327703
  C        14.6315991789        9.4339462650        6.4138451211
  C        13.7343061290        9.1432826694       10.0830081931
  C        12.1956512218        9.1468655673        9.9431641833
  C        11.7401563983       10.1766342727        8.9039639223
  C        12.4387836402        9.9201253990        7.5329934888
  C        11.6404812561        7.7418446414        9.6078664619
  C        10.3039235911        7.5820791846        8.9215386319
  C         9.7992466611        8.6913543005        8.2271687849
  C        10.2330662223       10.1453214370        8.6865625804
  N         9.4351102566       10.5629359331        9.9136607811
  C         8.6761099018       11.8166512501        9.5281398099
  O        11.6460874834        9.6370892314       11.2158564596
  O        12.4195215130        6.8405694232        9.8276814903
  C        10.1793277626        6.3766537469        8.1502556664
  O         9.2246628331        6.1248236006        7.2818488026
  O         8.8403874688        8.6056477562        7.4182252667
  O        14.2940524704        8.8625478775       11.2047462835
  O        14.1564265707        8.0453358555        6.3827346821
  O        16.3297015486        8.4446300693       10.0695095697
  O        18.7967691342        8.8156194891        9.1870502101
  N        10.8649125904        5.3125705103        8.5870066636
  C         8.4876124100        9.5534771341       10.5195424903
  H        16.6087061770       10.3093512737        4.6845592524
  H        19.0082193858       10.9699983430        5.2422318934
  H         9.8113758018       10.7152828435        7.9194959163
  H        14.7975264008        7.5113029238        5.8925082460
  H        14.2418114264       11.0840316068        7.6533625755
  H        11.9920185825       10.6165754982        6.7691600212
  H        12.1624780051        8.9597514860        7.0936737567
  H        18.0197522658        8.4826141894        9.8306838493
  H        15.2980014061        8.5908745026       10.9764214642
  H         9.1281103245        8.7455471359       10.8830273846
  H         7.9491375379       10.0464774216       11.3094611249
  H         7.7755820994        9.2637113055        9.7301696082
  H         9.3335635423       12.5245743701        9.0519758190
  H         7.9445996253       11.5294999876        8.7287210771
  H         8.0957643503       12.2484620372       10.3435747198
  H        10.8910757548        4.5055616326        7.9859737197
  H        11.7178278001        5.5483281797        9.2078157435
  H        12.3806148625        9.5122282870       11.8805188126
  H        12.0075231844       11.1673885010        9.2474067012
  C        14.1763262403       10.1110572405        5.1022173165
  H        20.0427570276       10.1202502516        7.3363724822
  H         8.7695518410        7.0098471692        7.1041227931
  H        14.5573170415        9.5839544432        4.2409803682
  H        13.1385554553       10.0296493195        4.9512644262
  H        14.4956241921       11.1574613409        5.0033621308
  H        10.1182563602       10.7692431354       10.7073693896
      57
 i =     1325, time =      662.500, E =      -287.9524236790
  C        16.9775946731       10.1983895475        5.6833967703
  C        16.1651548516        9.5704370687        6.6620352381
  C        16.7275652584        9.2231696631        7.8768349667
  C        18.1453789691        9.2818945170        8.0880517913
  C        18.9609412908        9.9826496272        7.1437104557
  C        18.3558858808       10.4594033370        6.0222741039
  C        15.8166044548        8.9560382353        8.9793094756
  C        14.4469361090        9.3805100246        8.9091567764
  C        13.9153380050       10.0811092101        7.6394278587
  C        14.6305286386        9.4317765341        6.4145072958
  C        13.7366592839        9.1396355712       10.0823656933
  C        12.1960006814        9.1429860633        9.9419158477
  C        11.7380911301       10.1772824319        8.9041868375
  C        12.4378808370        9.9142733871        7.5325186153
  C        11.6420544814        7.7401485484        9.6094494971
  C        10.3016824069        7.5852792240        8.9210348188
  C         9.7996125875        8.6885404512        8.2269633483
  C        10.2376429547       10.1479433047        8.6869508156
  N         9.4310602791       10.5636580193        9.9123139538
  C         8.6762384637       11.8178884137        9.5257882972
  O        11.6479529770        9.6339526545       11.2139072689
  O        12.4217099181        6.8437300061        9.8247714413
  C        10.1784522148        6.3770657704        8.1500841504
  O         9.2311770975        6.1286166097        7.2749737945
  O         8.8413995370        8.6052748767        7.4193532899
  O        14.2971429731        8.8636463110       11.2038841132
  O        14.1551074987        8.0460715136        6.3813855095
  O        16.3258288422        8.4457992230       10.0700904679
  O        18.7966886897        8.8153143006        9.1819363682
  N        10.8595593940        5.3094945464        8.5916208982
  C         8.4865972131        9.5518181582       10.5244233865
  H        16.6105299258       10.3054763346        4.6752300624
  H        19.0035735514       10.9584547455        5.2502259802
  H         9.8104695635       10.7247353468        7.9186152625
  H        14.7835774032        7.5120785108        5.8966497617
  H        14.2464042199       11.0814190336        7.6415915179
  H        11.9874464007       10.6193394637        6.7616419848
  H        12.1579046333        8.9570319532        7.1015323121
  H        18.0163827696        8.4769119197        9.8315567555
  H        15.2945636902        8.5953352817       10.9755269523
  H         9.1440165318        8.7577522288       10.8859707330
  H         7.9405950082       10.0470995343       11.2945347126
  H         7.7750166084        9.2632385026        9.7319443164
  H         9.3310196681       12.5213161945        9.0541737329
  H         7.9397391653       11.5212091306        8.7387542882
  H         8.1053297914       12.2594045173       10.3422967650
  H        10.8848326801        4.4983581326        7.9893342383
  H        11.7244270882        5.5444762002        9.2273423173
  H        12.3858404202        9.5067204297       11.8809910888
  H        12.0003947422       11.1667361811        9.2519897697
  C        14.1781829420       10.1137596932        5.1000114666
  H        20.0381113913       10.1196550399        7.3301920893
  H         8.7679012623        7.0085443654        7.1120676657
  H        14.5532803368        9.5899715709        4.2595731756
  H        13.1501037514       10.0257393637        4.9531534674
  H        14.4839372306       11.1465065560        5.0062661972
  H        10.1104049422       10.7638922751       10.7048807020
      57
 i =     1326, time =      663.000, E =      -287.9458337125
  C        16.9761539299       10.2000581746        5.6827489162
  C        16.1638234292        9.5730248242        6.6639982291
  C        16.7274401588        9.2221540618        7.8737847155
  C        18.1435775827        9.2798979205        8.0889176290
  C        18.9635804508        9.9829691510        7.1436705927
  C        18.3567504312       10.4592340310        6.0240345110
  C        15.8145515944        8.9577884790        8.9807412395
  C        14.4507996681        9.3837777298        8.9103662573
  C        13.9159068273       10.0840671835        7.6377414618
  C        14.6294860078        9.4296073660        6.4151118829
  C        13.7388000204        9.1360755393       10.0810432679
  C        12.1963021372        9.1394079848        9.9408724827
  C        11.7360298402       10.1779109379        8.9041596609
  C        12.4365979099        9.9087065711        7.5319297825
  C        11.6433426628        7.7387996204        9.6108942969
  C        10.2994650076        7.5883491679        8.9207238528
  C         9.8000315800        8.6861057876        8.2268726214
  C        10.2422228239       10.1499598503        8.6874518906
  N         9.4269484824       10.5646241160        9.9111680787
  C         8.6761337502       11.8189621319        9.5233066134
  O        11.6499090909        9.6307390160       11.2120651435
  O        12.4240788528        6.8465612070        9.8219606086
  C        10.1779349520        6.3773117398        8.1498658520
  O         9.2375916033        6.1323172138        7.2681861626
  O         8.8424393602        8.6049998981        7.4204093993
  O        14.3000728301        8.8646616056       11.2033082491
  O        14.1537592697        8.0469293208        6.3801111245
  O        16.3218991535        8.4469903345       10.0706704278
  O        18.7962234219        8.8149130519        9.1769230326
  N        10.8544027043        5.3064748689        8.5962676297
  C         8.4856661573        9.5501304669       10.5290674244
  H        16.6124553888       10.3028226763        4.6654916540
  H        18.9971249548       10.9459513310        5.2600521048
  H         9.8100051146       10.7370390009        7.9145181896
  H        14.7708602096        7.5120684928        5.8998316761
  H        14.2515822725       11.0828691044        7.6302193944
  H        11.9842004876       10.6213389796        6.7561528212
  H        12.1537375253        8.9528938615        7.1101464814
  H        18.0163041229        8.4725628288        9.8294015609
  H        15.2928964553        8.5998733668       10.9736996087
  H         9.1587752008        8.7694355752       10.8892059231
  H         7.9312047598       10.0486629420       11.2816939244
  H         7.7751379361        9.2619738832        9.7344892063
  H         9.3301308670       12.5195069475        9.0563410944
  H         7.9357192630       11.5129151178        8.7500188804
  H         8.1155261015       12.2703177011       10.3418884334
  H        10.8781677234        4.4901435643        7.9923555374
  H        11.7279257564        5.5402121837        9.2447279749
  H        12.3890343362        9.5012590992       11.8803255527
  H        11.9942460089       11.1672986370        9.2572890051
  C        14.1803320634       10.1164794120        5.0980097497
  H        20.0320859033       10.1187720425        7.3240669717
  H         8.7661484880        7.0082900324        7.1200053679
  H        14.5514349854        9.5943049830        4.2757709650
  H        13.1566052474       10.0218055511        4.9553953222
  H        14.4723419047       11.1366682342        5.0095013855
  H        10.1018790977       10.7581608088       10.7002887302
      57
 i =     1327, time =      663.500, E =      -287.9407740046
  C        16.9748486606       10.2015325917        5.6823720986
  C        16.1624231636        9.5758777936        6.6654020556
  C        16.7273324850        9.2210103153        7.8710701047
  C        18.1419907698        9.2780448641        8.0897325809
  C        18.9660813065        9.9831391013        7.1438717407
  C        18.3574709031       10.4590951863        6.0252935001
  C        15.8127978624        8.9595863223        8.9821762547
  C        14.4546970385        9.3870345296        8.9116505907
  C        13.9166415603       10.0863967714        7.6360946784
  C        14.6284868141        9.4274783660        6.4156450719
  C        13.7406976030        9.1326487312       10.0790523189
  C        12.1965592798        9.1361818463        9.9400434406
  C        11.7340212291       10.1785078345        8.9038948526
  C        12.4349474330        9.9035529588        7.5312292201
  C        11.6442882340        7.7378544114        9.6121632046
  C        10.2972958787        7.5911968189        8.9206431597
  C         9.8005157533        8.6841320405        8.2268847108
  C        10.2466842203       10.1513825802        8.6879926672
  N         9.4228166666       10.5658169701        9.9102201987
  C         8.6757869353       11.8198466935        9.5207640724
  O        11.6519487480        9.6274732067       11.2103553200
  O        12.4266334028        6.8489947028        9.8192840829
  C        10.1778202307        6.3773902207        8.1496021951
  O         9.2438412193        6.1358757728        7.2615517203
  O         8.8434867035        8.6048253785        7.4213771177
  O        14.3027930316        8.8655880280       11.2030279462
  O        14.1523329469        8.0479412119        6.3789649713
  O        16.3179604970        8.4481867251       10.0712480548
  O        18.7953696296        8.8144015514        9.1720809446
  N        10.8495253522        5.3035273006        8.6009148775
  C         8.4848516973        9.5484262293       10.5333685103
  H        16.6146317937       10.3013617170        4.6560000635
  H        18.9895251076       10.9331173947        5.2708925826
  H         9.8104166787       10.7514186044        7.9079504546
  H        14.7603042781        7.5106281591        5.9014084592
  H        14.2572098317       11.0883889926        7.6193966838
  H        11.9824737224       10.6221403598        6.7530514850
  H        12.1500072621        8.9471317316        7.1192491070
  H        18.0196173563        8.4696756544        9.8241595562
  H        15.2933002196        8.6043558503       10.9709837388
  H         9.1720851746        8.7803483250       10.8928226425
  H         7.9208272555       10.0514113824       11.2716301075
  H         7.7760398340        9.2597634641        9.7377964499
  H         9.3311168909       12.5193499362        9.0581308491
  H         7.9324148933       11.5047981330        8.7621325881
  H         8.1262000851       12.2810253062       10.3423622930
  H        10.8711308448        4.4814300883        7.9953145249
  H        11.7277308747        5.5355564328        9.2593127011
  H        12.3900262304        9.4959241853       11.8784137543
  H        11.9892415203       11.1690100454        9.2631950946
  C        14.1827015622       10.1191365636        5.0963614513
  H        20.0254562993       10.1176791530        7.3182295069
  H         8.7642477378        7.0092475930        7.1277275654
  H        14.5524336277        9.5961569906        4.2880858718
  H        13.1575115646       10.0178162230        4.9579051590
  H        14.4614051801       11.1293744655        5.0129180810
  H        10.0930499163       10.7523241690       10.6939784497
      57
 i =     1328, time =      664.000, E =      -287.9380376234
  C        16.9736743967       10.2028165236        5.6822336027
  C        16.1609542806        9.5789892062        6.6662194156
  C        16.7272352789        9.2197353209        7.8687282434
  C        18.1406307020        9.2763625386        8.0904485087
  C        18.9683512047        9.9831423389        7.1443085471
  C        18.3579813175       10.4589377945        6.0261156832
  C        15.8113772622        8.9614286875        8.9835905629
  C        14.4585899853        9.3902919332        8.9129917151
  C        13.9175405781       10.0881090027        7.6344947798
  C        14.6275379793        9.4254116769        6.4160990693
  C        13.7423452814        9.1293668309       10.0764130709
  C        12.1967777848        9.1333244268        9.9394252024
  C        11.7320993448       10.1790761686        8.9034128762
  C        12.4329414881        9.8988710592        7.5304228312
  C        11.6448593053        7.7373426451        9.6132376143
  C        10.2951815308        7.5937616369        8.9208214040
  C         9.8010783219        8.6826717584        8.2269870534
  C        10.2509405717       10.1522575917        8.6884921695
  N         9.4186657831       10.5672212765        9.9094451082
  C         8.6752061152       11.8205439033        9.5182096935
  O        11.6540698335        9.6241552488       11.2087772776
  O        12.4293912063        6.8509999740        9.8167490115
  C        10.1781374856        6.3773043101        8.1492938344
  O         9.2499129749        6.1392865431        7.2550813590
  O         8.8445303456        8.6047508340        7.4222496306
  O        14.3052827088        8.8664283834       11.2030375143
  O        14.1507855637        8.0491317270        6.3779767013
  O        16.3140283250        8.4493813739       10.0718277160
  O        18.7941338140        8.8137680112        9.1674325431
  N        10.8449485092        5.3006354390        8.6055585371
  C         8.4841673524        9.5467150546       10.5372885677
  H        16.6172102174       10.3010353912        4.6473248343
  H        18.9815137312       10.9205722911        5.2818363101
  H         9.8121797583       10.7670699757        7.8997817450
  H        14.7524576975        7.5073267839        5.9009640109
  H        14.2630657444       11.0975514191        7.6091728130
  H        11.9823364210       10.6214494359        6.7524935237
  H        12.1467194756        8.9396176467        7.1286765266
  H        18.0262668350        8.4682249642        9.8159382571
  H        15.2959596766        8.6087095034       10.9674126097
  H         9.1837956706        8.7903655436       10.8969303716
  H         7.9093998997       10.0554473858       11.2646584722
  H         7.7777618739        9.2564530066        9.7418232851
  H         9.3340279196       12.5208695143        9.0593128856
  H         7.9295995833       11.4969470496        8.7747445383
  H         8.1372927233       12.2914311628       10.3436858246
  H        10.8637277106        4.4726948553        7.9985403363
  H        11.7235241545        5.5305080153        9.2707543249
  H        12.3888606364        9.4907185979       11.8753017886
  H        11.9854392812       11.1716877543        9.2695908787
  C        14.1852040457       10.1216628341        5.0951593663
  H        20.0190330570       10.1164588218        7.3128653530
  H         8.7621931272        7.0114844717        7.1351211000
  H        14.5567008751        9.5950071891        4.2955596172
  H        13.1529828165       10.0137468626        4.9606622048
  H        14.4515361480       11.1258360829        5.0164023519
  H        10.0843089961       10.7466394763       10.6864342594
      57
 i =     1329, time =      664.500, E =      -287.9377224623
  C        16.9726219232       10.2039231604        5.6822994821
  C        16.1594097554        9.5823674145        6.6664394747
  C        16.7271418479        9.2183210227        7.8667723549
  C        18.1394957539        9.2748674925        8.0910205031
  C        18.9703109612        9.9829644482        7.1449731468
  C        18.3582141742       10.4587050873        6.0265862312
  C        15.8103105788        8.9633233066        8.9849718059
  C        14.4624661815        9.3935820685        8.9143759150
  C        13.9186154057       10.0892555066        7.6329392824
  C        14.6266410371        9.4234175903        6.4164692300
  C        13.7437505375        9.1262177959       10.0731439701
  C        12.1969638892        9.1308338618        9.9390077086
  C        11.7302885213       10.1796303302        8.9027369450
  C        12.4305863140        9.8946684744        7.5295183526
  C        11.6450421874        7.7372765077        9.6141111061
  C        10.2931164228        7.5960045347        8.9212830920
  C         9.8017334221        8.6817620082        8.2271689402
  C        10.2549334921       10.1526424350        8.6888710225
  N         9.4144657038       10.5688264835        9.9088037087
  C         8.6744125169       11.8210775693        9.5156742355
  O        11.6562721829        9.6207666058       11.2073116761
  O        12.4323803202        6.8525711479        9.8143437434
  C        10.1789089691        6.3770581814        8.1489396021
  O         9.2558283030        6.1425762088        7.2487489939
  O         8.8455662107        8.6047753729        7.4230258075
  O        14.3075392891        8.8671918020       11.2033233935
  O        14.1490882638        8.0505121023        6.3771520260
  O        16.3100943228        8.4505744720       10.0724181368
  O        18.7925274836        8.8130024622        9.1629654453
  N        10.8406507055        5.2977630086        8.6102151239
  C         8.4836093693        9.5450098905       10.5408418119
  H        16.6203291710       10.3017889979        4.6399324699
  H        18.9738728038       10.9089148145        5.2919226307
  H         9.8157630152       10.7832586073        7.8908573716
  H        14.7474529864        7.5020283189        5.8983619206
  H        14.2688630119       11.1096417970        7.5995409465
  H        11.9837746598       10.6190858990        6.7544913060
  H        12.1438812753        8.9303016024        7.1383691566
  H        18.0360950178        8.4680827933        9.8049639554
  H        15.3009744882        8.6129122411       10.9629942907
  H         9.1938481248        8.7994441045       10.9016572572
  H         7.8969704729       10.0607256556       11.2607780416
  H         7.7803045027        9.2518751015        9.7465048141
  H         9.3387678895       12.5239340449        9.0597719988
  H         7.9269785518       11.4893838077        8.7875406497
  H         8.1488228506       12.3014913612       10.3458009056
  H        10.8559304908        4.4643383646        8.0023699796
  H        11.7151584359        5.5250341757        9.2789217232
  H        12.3857465703        9.4855817121       11.8711675727
  H        11.9828306990       11.1750719990        9.2763562319
  C        14.1877507987       10.1239979577        5.0944363812
  H        20.0135955035       10.1151874946        7.3081208928
  H         8.7600285855        7.0149907005        7.1421442911
  H        14.5644038992        9.5906840608        4.2978257458
  H        13.1437267922       10.0095966686        4.9636971456
  H        14.4429769133       11.1269363015        5.0198828453
  H        10.0760640526       10.7413450608       10.6781905690
      57
 i =     1330, time =      665.000, E =      -287.9392304087
  C        16.9716907269       10.2048607096        5.6825393436
  C        16.1577909694        9.5860032163        6.6660579878
  C        16.7270464033        9.2167678553        7.8652175410
  C        18.1385856724        9.2735835260        8.0913998674
  C        18.9718775188        9.9825940793        7.1458524921
  C        18.3580997982       10.4583388472        6.0267935365
  C        15.8096209254        8.9652696104        8.9863033774
  C        14.4662982191        9.3969227635        8.9157795206
  C        13.9198783531       10.0898994273        7.6314328783
  C        14.6258023931        9.4215168414        6.4167488164
  C        13.7449168558        9.1232014380       10.0692881473
  C        12.1971216057        9.1287207409        9.9387814081
  C        11.7286231066       10.1801876442        8.9018966770
  C        12.4279024374        9.8909519493        7.5285335323
  C        11.6448346180        7.7376565787        9.6147779135
  C        10.2911058520        7.5978807108        8.9220467403
  C         9.8024906392        8.6814404116        8.2274214109
  C        10.2585912304       10.1525901140        8.6890528044
  N         9.4102011842       10.5706129569        9.9082545977
  C         8.6734445299       11.8214842014        9.5131959664
  O        11.6585353798        9.6173053195       11.2059379740
  O        12.4356096317        6.8537047958        9.8120648298
  C        10.1801475669        6.3766574889        8.1485400966
  O         9.2615793197        6.1457641554        7.2425592585
  O         8.8465862228        8.6048987549        7.4237006265
  O        14.3095518243        8.8678825700       11.2038649724
  O        14.1472442218        8.0520651957        6.3764818475
  O        16.3061687750        8.4517607307       10.0730262118
  O        18.7905817004        8.8121044717        9.1586809294
  N        10.8366184586        5.2948880436        8.6148740848
  C         8.4831640459        9.5433449927       10.5440497914
  H        16.6240783548       10.3035792122        4.6342494607
  H        18.9674455339       10.8988048872        5.3001068269
  H         9.8215645666       10.7992184968        7.8820036401
  H        14.7450693889        7.4949648646        5.8937750966
  H        14.2742255151       11.1236815456        7.5905521824
  H        11.9866962164       10.6149899508        6.7589256561
  H        12.1415416356        8.9192981615        7.1482739906
  H        18.0487478427        8.4690238328        9.7916837486
  H        15.3083268384        8.6169470015       10.9577503348
  H         9.2021498025        8.8075137499       10.9071058775
  H         7.8838174729       10.0670157668       11.2597723884
  H         7.7836165796        9.2458849769        9.7517199134
  H         9.3450746834       12.5282535814        9.0594872907
  H         7.9242347629       11.4821529680        8.8001269803
  H         8.1607662287       12.3111039371       10.3486149507
  H        10.8477574148        4.4567415924        8.0070895752
  H        11.7026782550        5.5191164770        9.2837614651
  H        12.3810580870        9.4804445885       11.8663453299
  H        11.9813903883       11.1788265543        9.2833093771
  C        14.1902432217       10.1260713324        5.0941747350
  H        20.0098795206       10.1139381741        7.3041485712
  H         8.7578670188        7.0196676976        7.1487413678
  H        14.5753754684        9.5834331127        4.2950874806
  H        13.1308970913       10.0054283931        4.9670425868
  H        14.4358752798       11.1331129805        5.0233014641
  H        10.0688057721       10.7367082099       10.6698727417
      57
 i =     1331, time =      665.500, E =      -287.9415225574
  C        16.9708952750       10.2056268923        5.6829230858
  C        16.1561233161        9.5898330011        6.6650913909
  C        16.7269447363        9.2151010514        7.8640874146
  C        18.1379058555        9.2725486796        8.0915354004
  C        18.9729653949        9.9820305374        7.1469182276
  C        18.3575819878       10.4577917598        6.0268209730
  C        15.8093327443        8.9672409432        8.9875530690
  C        14.4700108033        9.4002867427        8.9171567097
  C        13.9213241822       10.0901082561        7.6299999619
  C        14.6250395490        9.4197556243        6.4169278088
  C        13.7458370544        9.1203541311       10.0649564673
  C        12.1972520336        9.1270200442        9.9387358484
  C        11.7271584850       10.1807605756        8.9009372441
  C        12.4249543925        9.8877514775        7.5275068926
  C        11.6442548193        7.7384604561        9.6152300282
  C        10.2891827521        7.5993304873        8.9231122058
  C         9.8033464214        8.6817366928        8.2277340940
  C        10.2618053594       10.1521538084        8.6889703793
  N         9.4059136470       10.5725338896        9.9077616310
  C         8.6723654508       11.8218079676        9.5108406157
  O        11.6607987336        9.6138174853       11.2046462333
  O        12.4390360513        6.8543972742        9.8099356597
  C        10.1818371364        6.3761156951        8.1481020455
  O         9.2670834215        6.1488317752        7.2365979621
  O         8.8475697491        8.6051185614        7.4242612114
  O        14.3112871914        8.8684961813       11.2046259707
  O        14.1453038359        8.0537312718        6.3759482039
  O        16.3023154254        8.4529191206       10.0736512952
  O        18.7883731933        8.8110951851        9.1546262965
  N        10.8328772170        5.2920304660        8.6194566819
  C         8.4828119624        9.5417871253       10.5469137168
  H        16.6284480181       10.3063407349        4.6306581259
  H        18.9630705178       10.8909493871        5.3053476029
  H         9.8297910402       10.8140562157        7.8740550475
  H        14.7447699205        7.4867888765        5.8877192779
  H        14.2786934363       11.1383972120        7.5823821257
  H        11.9908783179       10.6092942921        6.7654608982
  H        12.1398022490        8.9070109334        7.1582482435
  H        18.0634659232        8.4706793739        9.7769549552
  H        15.3177865685        8.6207637049       10.9517759563
  H         9.2085345416        8.8144235450       10.9132903657
  H         7.8705472111       10.0738603962       11.2612219135
  H         7.7875589782        9.2384429493        9.7572452627
  H         9.3524645301       12.5333507634        9.0585276728
  H         7.9210777469       11.4753877982        8.8119454294
  H         8.1729389643       12.3200353935       10.3519689398
  H        10.8393520225        4.4502888277        8.0128552909
  H        11.6865102473        5.5128140446        9.2853263960
  H        12.3753840288        9.4752770959       11.8613633013
  H        11.9810755260       11.1825306528        9.2901532521
  C        14.1925664360       10.1278002713        5.0943077558
  H        20.0084887675       10.1127799245        7.3011147428
  H         8.7559008778        7.0252831582        7.1547852686
  H        14.5889863982        9.5739993533        4.2881627286
  H        13.1160811577       10.0013926921        4.9706773494
  H        14.4303112047       11.1441190572        5.0265866789
  H        10.0631106122       10.7330372495       10.6622163335
      57
 i =     1332, time =      666.000, E =      -287.9435573363
  C        16.9702362297       10.2062369494        5.6834314044
  C        16.1544043016        9.5938557204        6.6635598722
  C        16.7268309069        9.2133204898        7.8633681998
  C        18.1374406345        9.2717751376        8.0913861494
  C        18.9735414860        9.9812715153        7.1481574706
  C        18.3566225708       10.4570230597        6.0267374919
  C        15.8094522301        8.9692469968        8.9887140067
  C        14.4736023968        9.4037069710        8.9184847822
  C        13.9229679980       10.0899607213        7.6286375233
  C        14.6243547655        9.4181456803        6.4170008672
  C        13.7465278032        9.1176549459       10.0601993597
  C        12.1973581086        9.1257267592        9.9388541735
  C        11.7259179699       10.1813713957        8.8998898805
  C        12.4217638164        9.8850076532        7.5264669608
  C        11.6433310339        7.7396588951        9.6154767008
  C        10.2873446573        7.6003369967        8.9244866854
  C         9.8043085266        8.6826658709        8.2281038626
  C        10.2645462107       10.1513796031        8.6885733117
  N         9.4015700654       10.5745745519        9.9072832272
  C         8.6712255047       11.8221067013        9.5086223721
  O        11.6630358882        9.6102860024       11.2033967045
  O        12.4426654985        6.8546761779        9.8079356722
  C        10.1839751464        6.3754399222        8.1476255294
  O         9.2723661874        6.1518119001        7.2308368846
  O         8.8485159639        8.6054349041        7.4247076432
  O        14.3127511887        8.8690407937       11.2055746034
  O        14.1432976028        8.0554655998        6.3755105333
  O        16.2985277415        8.4540503957       10.0743044581
  O        18.7859623213        8.8099894761        9.1507584823
  N        10.8293650823        5.2891626728        8.6239621485
  C         8.4825190087        9.5403783122       10.5495056181
  H        16.6334487789       10.3100517688        4.6293105773
  H        18.9612589956       10.8857027969        5.3070095567
  H         9.8406408792       10.8272842174        7.8675413490
  H        14.7457758027        7.4782244922        5.8807941023
  H        14.2819327695       11.1528018053        7.5750461662
  H        11.9960727967       10.6021868894        6.7737027401
  H        12.1387400869        8.8937513251        7.1683622237
  H        18.0794682392        8.4725622785        9.7616274692
  H        15.3291792114        8.6243989933       10.9450692541
  H         9.2130134107        8.8201906982       10.9203108115
  H         7.8576136916       10.0808354734       11.2645700130
  H         7.7920260029        9.2294211273        9.7629386183
  H         9.3604890760       12.5387568510        9.0570088344
  H         7.9171885102       11.4690950816        8.8227032957
  H         8.1853750006       12.3282272452       10.3557401605
  H        10.8307201659        4.4451093519        8.0198324185
  H        11.6670586798        5.5060845015        9.2839263067
  H        12.3693264527        9.4699313520       11.8567483864
  H        11.9817977352       11.1858371979        9.2967116525
  C        14.1946755530       10.1291640703        5.0947323264
  H        20.0097033627       10.1117283323        7.2990680001
  H         8.7543176616        7.0316526692        7.1602770144
  H        14.6046036095        9.5632542386        4.2781781956
  H        13.1006716774        9.9975786319        4.9746203483
  H        14.4261027981       11.1592719382        5.0297577561
  H        10.0593539968       10.7305180627       10.6557252871
      57
 i =     1333, time =      666.500, E =      -287.9445521012
  C        16.9697236485       10.2066999591        5.6840480862
  C        16.1526482957        9.5980306195        6.6615049868
  C        16.7266998296        9.2114447546        7.8630462298
  C        18.1371756967        9.2712799635        8.0909166043
  C        18.9735934242        9.9803263733        7.1495468745
  C        18.3552191215       10.4560175812        6.0265828337
  C        15.8099805720        8.9712804220        8.9897686240
  C        14.4770421694        9.4071840401        8.9197269680
  C        13.9248057008       10.0895282874        7.6273556348
  C        14.6237567439        9.4167140842        6.4169608841
  C        13.7470000944        9.1151067547       10.0551165848
  C        12.1974408344        9.1248480067        9.9391172054
  C        11.7249344519       10.1820340681        8.8987950011
  C        12.4183871687        9.8826691689        7.5254608627
  C        11.6421103549        7.7412016125        9.6155277912
  C        10.2856076924        7.6008812231        8.9261595299
  C         9.8053736831        8.6842280068        8.2285271651
  C        10.2667695342       10.1503121193        8.6878277530
  N         9.3971847669       10.5767027139        9.9067924310
  C         8.6700833008       11.8224355995        9.5065693344
  O        11.6651968254        9.6067257252       11.2021600319
  O        12.4464614751        6.8545732760        9.8060619971
  C        10.1865329836        6.3746434594        8.1471155221
  O         9.2774082503        6.1547104462        7.2253007605
  O         8.8494166573        8.6058457563        7.4250362107
  O        14.3139359647        8.8695197598       11.2066672431
  O        14.1412791728        8.0572030989        6.3751295476
  O        16.2948358075        8.4551449795       10.0749914542
  O        18.7834500775        8.8088224738        9.1470574005
  N        10.8260379407        5.2862885289        8.6283395957
  C         8.4822519071        9.5391747075       10.5518772052
  H        16.6390001344       10.3146723728        4.6302464261
  H        18.9622358818       10.8832421407        5.3048089319
  H         9.8541091083       10.8384128938        7.8629058516
  H        14.7472500553        7.4701396964        5.8737125746
  H        14.2836299635       11.1658853347        7.5686289203
  H        12.0019131774       10.5940458767        6.7830515099
  H        12.1384527997        8.8800268588        7.1786111243
  H        18.0955714502        8.4740326900        9.7469180893
  H        15.3421844234        8.6278597573       10.9376851830
  H         9.2155726400        8.8247959915       10.9281915155
  H         7.8456142506       10.0874283340       11.2691936687
  H         7.7968596686        9.2187935852        9.7686072848
  H         9.3685982020       12.5439354040        9.0550801562
  H         7.9123343193       11.4633594991        8.8320712383
  H         8.1979908904       12.3355486588       10.3597674039
  H        10.8219538278        4.4412570663        8.0280417257
  H        11.6451269218        5.4989691125        9.2800695467
  H        12.3635785728        9.4642938873       11.8531016666
  H        11.9834553560       11.1884014210        9.3027535312
  C        14.1965293979       10.1301554684        5.0953306403
  H        20.0135006384       10.1107731047        7.2980301982
  H         8.7533384843        7.0385229439        7.1651673037
  H        14.6213613662        9.5522688601        4.2664849850
  H        13.0860958182        9.9941103125        4.9788290655
  H        14.4230238734       11.1773461785        5.0328244212
  H        10.0578228411       10.7293092219       10.6508144224
      57
 i =     1334, time =      667.000, E =      -287.9441906131
  C        16.9693637945       10.2070303592        5.6847703651
  C        16.1508524281        9.6023564418        6.6589578735
  C        16.7265448424        9.2094759393        7.8630952371
  C        18.1370896416        9.2710695894        8.0900948629
  C        18.9731401561        9.9792010034        7.1510769240
  C        18.3533893905       10.4547727576        6.0263608432
  C        15.8109169311        8.9733566559        8.9907102877
  C        14.4803403735        9.4107529651        8.9208589710
  C        13.9268453789       10.0888685894        7.6261509761
  C        14.6232471921        9.4154717134        6.4168001667
  C        13.7472717903        9.1126841059       10.0497619018
  C        12.1975015414        9.1243781130        9.9395061345
  C        11.7242258001       10.1827645214        8.8976806534
  C        12.4148534539        9.8806428704        7.5245348372
  C        11.6406379762        7.7430432109        9.6153978108
  C        10.2839708641        7.6009610139        8.9281299177
  C         9.8065465677        8.6864273589        8.2290072127
  C        10.2684691264       10.1489788840        8.6867079340
  N         9.3927378794       10.5789095523        9.9062715469
  C         8.6689780989       11.8228481123        9.5046798605
  O        11.6672562497        9.6031160816       11.2008972339
  O        12.4504192422        6.8541276057        9.8042908778
  C        10.1894992024        6.3737319279        8.1465726137
  O         9.2822486583        6.1575613518        7.2199549345
  O         8.8502748310        8.6063534021        7.4252481019
  O        14.3148469168        8.8699421651       11.2078682597
  O        14.1392791801        8.0588994831        6.3747644654
  O        16.2912324779        8.4562049750       10.0757256438
  O        18.7809274957        8.8076258572        9.1434518733
  N        10.8227985364        5.2833865229        8.6325737964
  C         8.4819758925        9.5382151526       10.5541043392
  H        16.6450313007       10.3202193904        4.6333691675
  H        18.9658631163       10.8834426332        5.2988942030
  H         9.8702091459       10.8472074198        7.8603838861
  H        14.7484286508        7.4632690861        5.8670738138
  H        14.2835653468       11.1769331704        7.5631377998
  H        12.0080232979       10.5852942667        6.7928713296
  H        12.1390284448        8.8662481685        7.1890981265
  H        18.1105530083        8.4743595253        9.7340554441
  H        15.3565870274        8.6311867769       10.9296048126
  H         9.2162556176        8.8282958547       10.9370190865
  H         7.8349848741       10.0932187420       11.2745268914
  H         7.8019520307        9.2064613496        9.7741344029
  H         9.3763378784       12.5484289291        9.0528698307
  H         7.9063182088       11.4582336224        8.8399154816
  H         8.2108248367       12.3419611454       10.3639337794
  H        10.8130570862        4.4386075882        8.0374948471
  H        11.6215627677        5.4914818896        9.2744670395
  H        12.3587327238        9.4581937268       11.8509402505
  H        11.9859556421       11.1899650759        9.3081299926
  C        14.1981263795       10.1308032836        5.0959942013
  H        20.0195841530       10.1098582302        7.2979608241
  H         8.7531725280        7.0457159721        7.1694593540
  H        14.6385576764        9.5419771939        4.2542916519
  H        13.0734339950        9.9910621586        4.9832774040
  H        14.4207715987       11.1970498066        5.0358390570
  H        10.0585968908       10.7294839917       10.6476311863
      57
 i =     1335, time =      667.500, E =      -287.9426987542
  C        16.9691693902       10.2072379314        5.6855953443
  C        16.1490339493        9.6067817973        6.6559826295
  C        16.7263605431        9.2074398297        7.8634838785
  C        18.1371599412        9.2711492912        8.0889048854
  C        18.9722274937        9.9779179290        7.1527210864
  C        18.3511997189       10.4533185390        6.0260455750
  C        15.8122467678        8.9754704631        8.9915201196
  C        14.4834746447        9.4144078572        8.9218433571
  C        13.9290672072       10.0880332634        7.6250342518
  C        14.6228333439        9.4144434872        6.4165115652
  C        13.7473569747        9.1103885120       10.0442502814
  C        12.1975404439        9.1243168257        9.9399970589
  C        11.7238149884       10.1835649122        8.8965850520
  C        12.4112363965        9.8788486919        7.5237548029
  C        11.6389808820        7.7451125077        9.6151036087
  C        10.2824533506        7.6005798269        8.9303710511
  C         9.8078166407        8.6892381118        8.2295445065
  C        10.2696293809       10.1474134158        8.6852125663
  N         9.3882717284       10.5811642961        9.9057244495
  C         8.6679498097       11.8233845410        9.5029662116
  O        11.6691729536        9.5994798294       11.1995915726
  O        12.4544848692        6.8533855554        9.8026188573
  C        10.1928250857        6.3727200601        8.1460039837
  O         9.2868756516        6.1603649100        7.2148256458
  O         8.8510856030        8.6069556079        7.4253426514
  O        14.3154764469        8.8703126978       11.2091278363
  O        14.1373438669        8.0604993547        6.3743853066
  O        16.2877526807        8.4572205781       10.0765130572
  O        18.7785180610        8.8064468966        9.1399052832
  N        10.8195672124        5.2804707902        8.6365897799
  C         8.4816628385        9.5375431343       10.5562312957
  H        16.6513654782       10.3266668974        4.6384281517
  H        18.9716435437       10.8859525710        5.2898637541
  H         9.8886878525       10.8534530343        7.8601021503
  H        14.7486667065        7.4583038517        5.8614481919
  H        14.2815840280       11.1852687276        7.5586369699
  H        12.0139087126       10.5765536109        6.8023146732
  H        12.1405397005        8.8529865129        7.1998004638
  H        18.1229618279        8.4727710483        9.7244435886
  H        15.3720176405        8.6343746183       10.9208979934
  H         9.2151073675        8.8307251892       10.9467708541
  H         7.8262150029       10.0977746360       11.2800035361
  H         7.8071564963        9.1924877429        9.7793729005
  H         9.3832128418       12.5517835354        9.0505074596
  H         7.8991062872       11.4538685607        8.8461135910
  H         8.2237603131       12.3473680103       10.3680890375
  H        10.8041285766        4.4369423430        8.0480162029
  H        11.5977427020        5.4837829267        9.2681355739
  H        12.3553140751        9.4515425333       11.8506887264
  H        11.9891843106       11.1903190664        9.3126539607
  C        14.1994592731       10.1311438838        5.0966214521
  H        20.0273470366       10.1089090798        7.2987871158
  H         8.7540226034        7.0529954875        7.1731023584
  H        14.6553630339        9.5333202545        4.2427991559
  H        13.0636865719        9.9885259893        4.9878686062
  H        14.4190752178       11.2168191394        5.0388222986
  H        10.0615554668       10.7310505789       10.6461361329
      57
 i =     1336, time =      668.000, E =      -287.9408599474
  C        16.9691525683       10.2073329690        5.6865232390
  C        16.1472151440        9.6112399386        6.6526622371
  C        16.7261421841        9.2053704169        7.8641701348
  C        18.1373592587        9.2715148442        8.0873483421
  C        18.9709268714        9.9765093509        7.1544450824
  C        18.3487494035       10.4517054975        6.0255907130
  C        15.8139418458        8.9776128444        8.9921772140
  C        14.4864211234        9.4181298803        8.9226430325
  C        13.9314370881       10.0870656359        7.6240180709
  C        14.6225215404        9.4136531652        6.4160900270
  C        13.7472716309        9.1082259696       10.0387141594
  C        12.1975578650        9.1246566726        9.9405624594
  C        11.7237174985       10.1844275126        8.8955460624
  C        12.4076245996        9.8772042933        7.5231924626
  C        11.6372163630        7.7473260111        9.6146660543
  C        10.2810783437        7.5997565403        8.9328419105
  C         9.8091659483        8.6926105599        8.2301391899
  C        10.2702502574       10.1456486694        8.6833631882
  N         9.3838536135       10.5834317741        9.9051714308
  C         8.6670255986       11.8240703463        9.5014353497
  O        11.6709150695        9.5958518712       11.1982439570
  O        12.4585883819        6.8524012051        9.8010462843
  C        10.1964433046        6.3716255181        8.1454192614
  O         9.2912705509        6.1631138416        7.2099527069
  O         8.8518445059        8.6076480662        7.4253216843
  O        14.3158166283        8.8706364188       11.2103920371
  O        14.1355144996        8.0619555861        6.3739722733
  O        16.2844404473        8.4581797596       10.0773573129
  O        18.7763354828        8.8053291883        9.1363969890
  N        10.8162570278        5.2775663040        8.6402940309
  C         8.4812908321        9.5371903235       10.5582884122
  H        16.6577705008       10.3339749144        4.6450168061
  H        18.9787988323       10.8902148979        5.2786693928
  H         9.9091229398       10.8570828838        7.8620131350
  H        14.7475064303        7.4557485123        5.8572646866
  H        14.2776340936       11.1904091817        7.5551789525
  H        12.0190413513       10.5685267397        6.8104607023
  H        12.1430204941        8.8408115551        7.2106438660
  H        18.1315509823        8.4686323798        9.7192496026
  H        15.3880665392        8.6373994757       10.9116726914
  H         9.2122154222        8.8321488925       10.9573696484
  H         7.8196954880       10.1007486000       11.2851246406
  H         7.8123420413        9.1770334068        9.7842110402
  H         9.3887950368       12.5536333019        9.0480963863
  H         7.8908103715       11.4504569071        8.8506565647
  H         8.2366284314       12.3516936743       10.3720926745
  H        10.7952800892        4.4359162714        8.0593055568
  H        11.5753532863        5.4761278572        9.2623445681
  H        12.3536350855        9.4443123388       11.8525462435
  H        11.9930165451       11.1893520202        9.3161693053
  C        14.2005296957       10.1312246878        5.0971289528
  H        20.0359690280       10.1078359392        7.3003975665
  H         8.7560520818        7.0601340776        7.1760402342
  H        14.6710135435        9.5270808682        4.2330274413
  H        13.0575966411        9.9865710687        4.9924742238
  H        14.4176943144       11.2351319271        5.0417835047
  H        10.0663492388       10.7339295260       10.6460585511
      57
 i =     1337, time =      668.500, E =      -287.9396453652
  C        16.9693236617       10.2073275182        5.6875700227
  C        16.1453948121        9.6157182859        6.6490450377
  C        16.7258826307        9.2032774376        7.8651134762
  C        18.1376593497        9.2721576981        8.0854217287
  C        18.9693062823        9.9749942776        7.1562324223
  C        18.3461215577       10.4499721110        6.0249358383
  C        15.8159867891        8.9798038298        8.9926689660
  C        14.4891995035        9.4219439268        8.9232351068
  C        13.9339438017       10.0859853317        7.6231010192
  C        14.6223121765        9.4131106336        6.4155266195
  C        13.7470317982        9.1061744149       10.0332147850
  C        12.1975547976        9.1253881393        9.9411807071
  C        11.7239391576       10.1853475439        8.8945840724
  C        12.4040616223        9.8756099367        7.5229095562
  C        11.6354010861        7.7496258533        9.6141016810
  C        10.2798517339        7.5985121300        8.9355263845
  C         9.8105897362        8.6965236139        8.2307995507
  C        10.2703563060       10.1436892767        8.6811759186
  N         9.3795034744       10.5857071316        9.9046365238
  C         8.6662046172       11.8249249923        9.5000665104
  O        11.6724902775        9.5922190032       11.1968544022
  O        12.4627091389        6.8512185572        9.7995541254
  C        10.2003255274        6.3704514676        8.1448215006
  O         9.2954743318        6.1658352774        7.2053118536
  O         8.8525593074        8.6084350725        7.4251892709
  O        14.3158642558        8.8709235633       11.2116240580
  O        14.1337976899        8.0632539750        6.3735108130
  O        16.2812975252        8.4590829178       10.0782720584
  O        18.7744286517        8.8042848882        9.1328862490
  N        10.8127339117        5.2746644663        8.6436386837
  C         8.4808393081        9.5371689116       10.5603209887
  H        16.6640690341       10.3422008942        4.6527006859
  H        18.9865126736       10.8956270238        5.2662828759
  H         9.9312527742       10.8582384410        7.8659240891
  H        14.7446839137        7.4558497047        5.8547220625
  H        14.2717044969       11.1921545130        7.5527498472
  H        12.0229905034       10.5617912501        6.8165333914
  H        12.1464965892        8.8300637347        7.2216639395
  H        18.1357232932        8.4615590282        9.7190270046
  H        15.4045421427        8.6402654251       10.9019389325
  H         9.2076626592        8.8326817813       10.9688457081
  H         7.8155983978       10.1019426013       11.2895597926
  H         7.8174850449        9.1601239169        9.7886573136
  H         9.3928336054       12.5537494058        9.0456681500
  H         7.8815547498       11.4481711914        8.8537083905
  H         8.2494058858       12.3549548488       10.3758837037
  H        10.7864933798        4.4350680297        8.0711272464
  H        11.5558995602        5.4687301696        9.2584074220
  H        12.3537203717        9.4364397032       11.8564630731
  H        11.9973814656       11.1870435838        9.3186118823
  C        14.2013619187       10.1310979301        5.0974616554
  H        20.0446552711       10.1065312419        7.3026815220
  H         8.7594039857        7.0670309483        7.1782578064
  H        14.6850791351        9.5237609524        4.2256314371
  H        13.0555459818        9.9852109701        4.9970108409
  H        14.4164166372       11.2509114443        5.0447630884
  H        10.0725212326       10.7380101592       10.6469520948
      57
 i =     1338, time =      669.000, E =      -287.9398013793
  C        16.9696931837       10.2072324241        5.6887518376
  C        16.1435771604        9.6201876977        6.6451920858
  C        16.7255756502        9.2011788622        7.8662687030
  C        18.1380297521        9.2730630328        8.0831361063
  C        18.9674386517        9.9733985883        7.1580567634
  C        18.3434099220       10.4481620592        6.0240227111
  C        15.8183573302        8.9820583899        8.9929786562
  C        14.4918228089        9.4258597215        8.9235961937
  C        13.9365635221       10.0848022358        7.6222851954
  C        14.6222059897        9.4128277683        6.4148137393
  C        13.7466525584        9.1042206657       10.0278294355
  C        12.1975325068        9.1264995739        9.9418282578
  C        11.7244819777       10.1863101319        8.8937192299
  C        12.4005999856        9.8739859184        7.5229625089
  C        11.6335957526        7.7519482765        9.6134274441
  C        10.2787861991        7.5968761251        8.9383977101
  C         9.8120760531        8.7009388054        8.2315326181
  C        10.2699785354       10.1415367420        8.6786865521
  N         9.3752623455       10.5879789259        9.9041512758
  C         8.6654752577       11.8259533228        9.4988399786
  O        11.6739150399        9.5885784775       11.1954434670
  O        12.4668117595        6.8498828548        9.7981303567
  C        10.2044296194        6.3692026610        8.1442162990
  O         9.2995148226        6.1685458509        7.2008972470
  O         8.8532370742        8.6093197945        7.4249506099
  O        14.3156112853        8.8711836030       11.2127845747
  O        14.1321959832        8.0643884234        6.3729979760
  O        16.2783388096        8.4599265594       10.0792677207
  O        18.7728082349        8.8033062883        9.1293809678
  N        10.8088843978        5.2717712377        8.6465697576
  C         8.4802941953        9.5374809237       10.5623547860
  H        16.6700464913       10.3513932245        4.6609612135
  H        18.9939414621       10.9015706593        5.2537152902
  H         9.9546806518       10.8571797671        7.8714944256
  H        14.7401293434        7.4586648497        5.8538718641
  H        14.2638567752       11.1904586128        7.5513387636
  H        12.0253790256       10.5568505283        6.8198445363
  H        12.1509560037        8.8210430534        7.2328326825
  H        18.1355243888        8.4515665244        9.7236758735
  H        15.4212239639        8.6429554579       10.8917563235
  H         9.2015481422        8.8324509385       10.9811776374
  H         7.8140086172       10.1012426276       11.2930642559
  H         7.8225907955        9.1418821606        9.7927608668
  H         9.3951546167       12.5519944100        9.0432175380
  H         7.8715770515       11.4472208088        8.8554909999
  H         8.2620089468       12.3571783897       10.3794178337
  H        10.7777588130        4.4338740708        8.0831591975
  H        11.5408579092        5.4618385643        9.2576005368
  H        12.3553642474        9.4279373271       11.8621389644
  H        12.0022116367       11.1834629198        9.3199412386
  C        14.2019813693       10.1308119076        5.0975816589
  H        20.0525910420       10.1048952253        7.3055249419
  H         8.7641808821        7.0735953201        7.1797242473
  H        14.6971922912        9.5237249297        4.2210945854
  H        13.0577125319        9.9844418771        5.0013689387
  H        14.4150870975       11.2632480780        5.0477844558
  H        10.0795120852       10.7431375386       10.6482826535
      57
 i =     1339, time =      669.500, E =      -287.9415721739
  C        16.9702648282       10.2070597547        5.6900697162
  C        16.1417873942        9.6245639701        6.6412131319
  C        16.7252196726        9.1991189908        7.8675734562
  C        18.1384338022        9.2741983074        8.0805415589
  C        18.9654160817        9.9717693607        7.1598648656
  C        18.3407372293       10.4463365694        6.0228147606
  C        15.8209953534        8.9843655454        8.9930860237
  C        14.4942762522        9.4298361660        8.9237031805
  C        13.9392357663       10.0835283294        7.6215817317
  C        14.6222033733        9.4128171022        6.4139537436
  C        13.7461535762        9.1023762979       10.0226958167
  C        12.1974931443        9.1279619915        9.9424738151
  C        11.7253348145       10.1872815164        8.8929775176
  C        12.3973257849        9.8722958325        7.5233892783
  C        11.6318793036        7.7542045958        9.6126673996
  C        10.2779080859        7.5949057351        8.9413915593
  C         9.8135916166        8.7057549678        8.2323363232
  C        10.2691637216       10.1392108825        8.6759766982
  N         9.3712237359       10.5902085934        9.9037531472
  C         8.6648221550       11.8271353173        9.4977478911
  O        11.6752010211        9.5849681691       11.1940627468
  O        12.4708115306        6.8484536061        9.7967815484
  C        10.2086618618        6.3678972705        8.1436169452
  O         9.3033707108        6.1712291897        7.1967548354
  O         8.8538789650        8.6102951678        7.4246155168
  O        14.3150514680        8.8714232543       11.2138229966
  O        14.1307200887        8.0653536099        6.3724476540
  O        16.2756155236        8.4606966817       10.0803409691
  O        18.7714586523        8.8023728318        9.1259683334
  N        10.8046743318        5.2689341041        8.6490239748
  C         8.4796541293        9.5381103641       10.5643784914
  H        16.6754156305       10.3614938831        4.6691539988
  H        19.0002309121       10.9074052790        5.2420360131
  H         9.9786563431       10.8543295092        7.8781638522
  H        14.7340299777        7.4639975083        5.8546000351
  H        14.2543175798       11.1854940589        7.5509348303
  H        12.0259330869       10.5540606205        6.8198984546
  H        12.1562948646        8.8140476016        7.2439594512
  H        18.1316818137        8.4392110786        9.7323369209
  H        15.4377123370        8.6454140970       10.8813361506
  H         9.1940629156        8.8316068318       10.9941715509
  H         7.8149000084       10.0986537811       11.2954636030
  H         7.8276482712        9.1227081593        9.7965777568
  H         9.3956682412       12.5483651437        9.0407233685
  H         7.8612994643       11.4478255836        8.8562623619
  H         8.2741901741       12.3583976979       10.3826415240
  H        10.7691491010        4.4318051120        8.0949123019
  H        11.5314534746        5.4557219621        9.2608777541
  H        12.3581450306        9.4189708400       11.8689914207
  H        12.0073957822       11.1788165457        9.3201458060
  C        14.2024127376       10.1304140379        5.0974683242
  H        20.0589475947       10.1028627830        7.3087852938
  H         8.7703809849        7.0796928292        7.1803918438
  H        14.7069623027        9.5271677284        4.2197461084
  H        13.0639952758        9.9842394600        5.0053790791
  H        14.4136171852       11.2713459178        5.0508280868
  H        10.0866477912       10.7490683848       10.6494787587
      57
 i =     1340, time =      670.000, E =      -287.9445880460
  C        16.9710399079       10.2068217980        5.6915273848
  C        16.1400362080        9.6287959069        6.6371908665
  C        16.7248127292        9.1971269363        7.8689710469
  C        18.1388365685        9.2755300403        8.0776836305
  C        18.9633095638        9.9701429554        7.1616125871
  C        18.3381968638       10.4445362175        6.0212867073
  C        15.8238538837        8.9867307442        8.9929760601
  C        14.4965682540        9.4338564670        8.9235429530
  C        13.9419146663       10.0821552860        7.6209941036
  C        14.6223014804        9.4130841656        6.4129465576
  C        13.7455526616        9.1006395906       10.0179036929
  C        12.1974394938        9.1297483084        9.9430915747
  C        11.7264819076       10.1882286356        8.8923728814
  C        12.3942864289        9.8705230914        7.5242008020
  C        11.6303111867        7.7563288803        9.6118397385
  C        10.2772350303        7.5926550811        8.9444620041
  C         9.8151111814        8.7108920663        8.2332123280
  C        10.2679679001       10.1367101343        8.6731253459
  N         9.3674456183       10.5923743468        9.9034707620
  C         8.6642144823       11.8284466616        9.4967723511
  O        11.6763784119        9.5813979157       11.1927605818
  O        12.4746561152        6.8469779986        9.7955046892
  C        10.2129572216        6.3665430000        8.1430326632
  O         9.3070523375        6.1738880079        7.1928916368
  O         8.8544930524        8.6113603208        7.4241945371
  O        14.3141782087        8.8716512843       11.2147017186
  O        14.1293572089        8.0661678892        6.3718806869
  O        16.2731560710        8.4613856874       10.0814923369
  O        18.7703195806        8.8014389953        9.1227339160
  N        10.8000970965        5.2661857756        8.6510038483
  C         8.4789212469        9.5390273514       10.5663835337
  H        16.6799551251       10.3725027506        4.6767278070
  H        19.0047276165       10.9126254175        5.2320532895
  H        10.0025528467       10.8502514553        7.8852721666
  H        14.7267468914        7.4714399154        5.8566021575
  H        14.2433328892       11.1776422594        7.5514925677
  H        12.0245801213       10.5534460287        6.8165595441
  H        12.1623991207        8.8091708571        7.2549099006
  H        18.1253948061        8.4253034317        9.7436612335
  H        15.4537478901        8.6476062039       10.8708513944
  H         9.1853794988        8.8303174339       11.0076956067
  H         7.8180871276       10.0943008483       11.2967333557
  H         7.8327211312        9.1029241005        9.8002412840
  H         9.3944273772       12.5429706213        9.0381028174
  H         7.8511014069       11.4501651230        8.8563269309
  H         8.2857916880       12.3587011234       10.3855614561
  H        10.7606521435        4.4283759887        8.1060076961
  H        11.5280538538        5.4504658976        9.2685748604
  H        12.3615346751        9.4096823905       11.8763422209
  H        12.0128712220       11.1733777634        9.3192757161
  C        14.2026936341       10.1299449540        5.0971211033
  H        20.0631066004       10.1003815933        7.3123507257
  H         8.7779788448        7.0852744750        7.1802313991
  H        14.7142263708        9.5340981298        4.2216599484
  H        13.0740267784        9.9845388333        5.0089021585
  H        14.4119573251       11.2747974748        5.0538910917
  H        10.0933367281       10.7555824451       10.6500247452
      57
 i =     1341, time =      670.500, E =      -287.9479837204
  C        16.9720189856       10.2065304910        5.6931272825
  C        16.1383235753        9.6328562932        6.6331843375
  C        16.7243526552        9.1952206416        7.8704119437
  C        18.1392055715        9.2770271371        8.0746003423
  C        18.9611666833        9.9685462981        7.1632621358
  C        18.3358559005       10.4427827038        6.0194228067
  C        15.8268983078        8.9891717569        8.9926364931
  C        14.4987217994        9.4379220510        8.9231079057
  C        13.9445658687       10.0806549909        7.6205215003
  C        14.6224961323        9.4136325953        6.4117886272
  C        13.7448646080        9.0990013029       10.0135074574
  C        12.1973747334        9.1318376011        9.9436605171
  C        11.7279076891       10.1891188341        8.8919110413
  C        12.3914989230        9.8686749245        7.5253849932
  C        11.6289350645        7.7582738155        9.6109562834
  C        10.2767807467        7.5901708980        8.9475794767
  C         9.8166152448        8.7162912810        8.2341655451
  C        10.2664468738       10.1340146089        8.6702065632
  N         9.3639584282       10.5944660225        9.9033232081
  C         8.6636114683       11.8298616613        9.4958924241
  O        11.6774857293        9.5778574948       11.1915799272
  O        12.4783175017        6.8454908495        9.7942907660
  C        10.2172754421        6.3651386748        8.1424694404
  O         9.3105923625        6.1765379619        7.1892891249
  O         8.8550924846        8.6125203927        7.4236973506
  O        14.3129803799        8.8718773846       11.2153923123
  O        14.1280767530        8.0668673729        6.3713245150
  O        16.2709753682        8.4619897476       10.0827246979
  O        18.7693125647        8.8004473597        9.1197523023
  N        10.7951815856        5.2635468715        8.6525685563
  C         8.4781012997        9.5401938982       10.5683612727
  H        16.6835053212       10.3844679497        4.6832657957
  H        19.0069707500       10.9168654801        5.2243256031
  H        10.0258679182       10.8455936194        7.8921022719
  H        14.7187830976        7.4804267670        5.8594216334
  H        14.2311462876       11.1674384010        7.5529517710
  H        12.0214206999       10.5547268770        6.8100148424
  H        12.1691548140        8.8063468206        7.2655879176
  H        18.1179738038        8.4107214187        9.7561592271
  H        15.4691660605        8.6495133923       10.8604556611
  H         9.1756384265        8.8287525431       11.0216713804
  H         7.8232733610       10.0883952900       11.2969746564
  H         7.8379250197        9.0827796013        9.8039340028
  H         9.3915883478       12.5359971945        9.0352178106
  H         7.8412983915       11.4543897159        8.8559883313
  H         8.2967203024       12.3582074743       10.3882288868
  H        10.7521952381        4.4232010870        8.1161925630
  H        11.5301977155        5.4459795279        9.2803778639
  H        12.3650015935        9.4001799151       11.8835170073
  H        12.0186206341       11.1674622841        9.3174174975
  C        14.2028706789       10.1294371368        5.0965544667
  H        20.0646516281       10.0974118531        7.3161456951
  H         8.7869418999        7.0903559300        7.1792172087
  H        14.7189890297        9.5444061042        4.2267239096
  H        13.0872386069        9.9852444369        5.0118177493
  H        14.4100927407       11.2734832623        5.0569840413
  H        10.0991022715       10.7625009781       10.6494995542
      57
 i =     1342, time =      671.000, E =      -287.9507161221
  C        16.9732017430       10.2061980169        5.6948654365
  C        16.1366433967        9.6367305380        6.6292374090
  C        16.7238377165        9.1934122140        7.8718517724
  C        18.1395100850        9.2786609789        8.0713240533
  C        18.9590144348        9.9670001215        7.1647777972
  C        18.3337625655       10.4410834744        6.0172156993
  C        15.8301029416        8.9917133802        8.9920565358
  C        14.5007665601        9.4420440054        8.9223930145
  C        13.9471607779       10.0789814459        7.6201616097
  C        14.6227828441        9.4144671673        6.4104733722
  C        13.7441018049        9.0974501107       10.0095414061
  C        12.1973023624        9.1342151180        9.9441626751
  C        11.7295983618       10.1899185886        8.8915930653
  C        12.3889614521        9.8667821638        7.5269122653
  C        11.6277844280        7.7600040501        9.6100236028
  C        10.2765588798        7.5874933809        8.9507249808
  C         9.8180872675        8.7219075004        8.2352027112
  C        10.2646518401       10.1310931899        8.6672902851
  N         9.3607754965       10.5964789983        9.9033208671
  C         8.6629665048       11.8313537399        9.4950895979
  O        11.6785615295        9.5743254825       11.1905581090
  O        12.4817816648        6.8440173122        9.7931281838
  C        10.2215922119        6.3636771169        8.1419314290
  O         9.3140357612        6.1792009557        7.1859159315
  O         8.8556933339        8.6137852056        7.4231326984
  O        14.3114407134        8.8721113991       11.2158711690
  O        14.1268361122        8.0675004913        6.3708131747
  O        16.2690840131        8.4625063303       10.0840407844
  O        18.7683604371        8.7993393220        9.1170830205
  N        10.7899893397        5.2610265131        8.6538148207
  C         8.4772049330        9.5415664183       10.5702994316
  H        16.6859594812       10.3974627231        4.6885048281
  H        19.0066576733       10.9198791665        5.2192092792
  H        10.0481896157       10.8410416852        7.8979143504
  H        14.7107628354        7.4902706290        5.8624781630
  H        14.2179995440       11.1555511855        7.5552483256
  H        12.0166855127       10.5573835138        6.8007062968
  H        12.1764468228        8.8053890924        7.2759105360
  H        18.1106045174        8.3962853718        9.7684362944
  H        15.4838400682        8.6511302204       10.8503110041
  H         9.1649544707        8.8270776065       11.0360539781
  H         7.8300741235       10.0812210911       11.2963966927
  H         7.8434027654        9.0624830781        9.8078618488
  H         9.3873851409       12.5276914614        9.0318818457
  H         7.8321426423       11.4606260202        8.8555231648
  H         8.3069167114       12.3570507572       10.3907235013
  H        10.7436736552        4.4160426841        8.1253406111
  H        11.5368009186        5.4420548372        9.2954471410
  H        12.3680729091        9.3905388676       11.8899029046
  H        12.0246604679       11.1614176422        9.3146772388
  C        14.2029973699       10.1289159021        5.0957957398
  H        20.0633407634       10.0939271924        7.3201273591
  H         8.7972331808        7.0949958851        7.1773172597
  H        14.7213790996        9.5578929555        4.2346737148
  H        13.1028785254        9.9862336259        5.0140099402
  H        14.4080411846       11.2674977086        5.0601263967
  H        10.1035801092       10.7696871072       10.6475851622
      57
 i =     1343, time =      671.500, E =      -287.9519437096
  C        16.9745780279       10.2058401064        5.6967159871
  C        16.1349971517        9.6403853995        6.6254100447
  C        16.7232706624        9.1917226377        7.8732398855
  C        18.1397184823        9.2803939283        8.0679049098
  C        18.9568756148        9.9655308795        7.1661139062
  C        18.3319642326       10.4394457712        6.0146809685
  C        15.8334269511        8.9943673121        8.9912316021
  C        14.5027216512        9.4462109992        8.9214001870
  C        13.9496563587       10.0770839005        7.6199139992
  C        14.6231550483        9.4155887943        6.4090006662
  C        13.7432801621        9.0959854301       10.0060527142
  C        12.1972267884        9.1368550023        9.9445788152
  C        11.7315305835       10.1905883658        8.8914193087
  C        12.3866779087        9.8649069846        7.5287311961
  C        11.6268933206        7.7614811767        9.6090501957
  C        10.2765857363        7.5846754630        8.9538658125
  C         9.8195019827        8.7276665263        8.2363244600
  C        10.2626397608       10.1279310279        8.6644593602
  N         9.3579186276       10.5983976974        9.9034655917
  C         8.6622339301       11.8328861595        9.4943557646
  O        11.6796330963        9.5707978348       11.1897324003
  O        12.4850205245        6.8425846098        9.7920119187
  C        10.2258659003        6.3621565140        8.1414256696
  O         9.3174111909        6.1818833947        7.1827570307
  O         8.8563097777        8.6151596813        7.4225122750
  O        14.3095464444        8.8723614387       11.2161144084
  O        14.1255934552        8.0681193132        6.3703890674
  O        16.2675046783        8.4629299582       10.0854325764
  O        18.7674027263        8.7980687295        9.1147853942
  N        10.7846350402        5.2586347606        8.6548480362
  C         8.4762548160        9.5430873201       10.5721682062
  H        16.6872477207       10.4114782082        4.6923199116
  H        19.0036277848       10.9215061326        5.2169196139
  H        10.0690358775       10.8372916803        7.9019626460
  H        14.7034469002        7.5001402926        5.8650841596
  H        14.2042215783       11.1428562786        7.5583013554
  H        12.0107231394       10.5607182196        6.7893163583
  H        12.1841082732        8.8060139384        7.2857279030
  H        18.1042896822        8.3827841169        9.7792339280
  H        15.4975547708        8.6524530384       10.8406692942
  H         9.1534977532        8.8254628587       11.0507258653
  H         7.8379760849       10.0731800613       11.2953137626
  H         7.8492691509        9.0423550976        9.8122086161
  H         9.3821455126       12.5184083040        9.0278884584
  H         7.8238800677       11.4689306026        8.8551714105
  H         8.3162748781       12.3553821360       10.3931259917
  H        10.7350254460        4.4069031149        8.1334006142
  H        11.5463886603        5.4384669541        9.3125298101
  H        12.3703494732        9.3808656037       11.8949442429
  H        12.0309902663       11.1556521946        9.3111899084
  C        14.2031318524       10.1284038897        5.0948909988
  H        20.0591064654       10.0899396625        7.3242554757
  H         8.8087376900        7.0992606496        7.1745041161
  H        14.7216303641        9.5741766307        4.2450313043
  H        13.1199002729        9.9873494115        5.0153465083
  H        14.4058666860       11.2571746781        5.0633243295
  H        10.1064865437       10.7769965579       10.6440831278
      57
 i =     1344, time =      672.000, E =      -287.9513375308
  C        16.9761287177       10.2054760913        5.6986339407
  C        16.1333895158        9.6437814250        6.6217667648
  C        16.7226580700        9.1901758727        7.8745234225
  C        18.1398001514        9.2821832082        8.0644025380
  C        18.9547630559        9.9641654619        7.1672213220
  C        18.3304991046       10.4378720074        6.0118537208
  C        15.8368217909        8.9971369050        8.9901654881
  C        14.5046013285        9.4503996720        8.9201388344
  C        13.9520038657       10.0749076988        7.6197777486
  C        14.6236040381        9.4169939838        6.4073749044
  C        13.7424184217        9.0946124179       10.0030873071
  C        12.1971530273        9.1397240130        9.9448906779
  C        11.7336740521       10.1910882321        8.8913878332
  C        12.3846525901        9.8631288314        7.5307768824
  C        11.6262916245        7.7626698991        9.6080448887
  C        10.2768763976        7.5817762910        8.9569636599
  C         9.8208301812        8.7334783960        8.2375270842
  C        10.2604685030       10.1245316515        8.6617940376
  N         9.3554059582       10.6002016971        9.9037493901
  C         8.6613704822       11.8344175334        9.4936911830
  O        11.6807178552        9.5672794356       11.1891340725
  O        12.4880032511        6.8412178891        9.7909398082
  C        10.2300478797        6.3605788406        8.1409588207
  O         9.3207403204        6.1845825768        7.1798035041
  O         8.8569552433        8.6166459042        7.4218496532
  O        14.3072895616        8.8726341894       11.2161009412
  O        14.1243095657        8.0687755358        6.3700963263
  O        16.2662640174        8.4632547443       10.0868834625
  O        18.7663954462        8.7966029527        9.1129054108
  N        10.7792536791        5.2563690316        8.6557700210
  C         8.4752837473        9.5446894329       10.5739279130
  H        16.6873585067       10.4264372276        4.6947638744
  H        18.9978842664       10.9216913434        5.2174954391
  H        10.0879544906       10.8349479306        7.9036125248
  H        14.6976224863        7.5091721620        5.8665277655
  H        14.1901868601       11.1303818399        7.5620137406
  H        12.0039511647       10.5639486007        6.7766718286
  H        12.1919401440        8.8078329251        7.2948597857
  H        18.0997906232        8.3708877542        9.7875317764
  H        15.5100440765        8.6534908808       10.8318403170
  H         9.1414770013        8.8240738624       11.0655345487
  H         7.8463564023       10.0647695022       11.2941369601
  H         7.8556080580        9.0227634929        9.8171267053
  H         9.3762734431       12.5085822109        9.0230187720
  H         7.8167050830       11.4792802086        8.8551258626
  H         8.3246815232       12.3533671774       10.3955158395
  H        10.7262171448        4.3960304457        8.1404298732
  H        11.5573774878        5.4350298418        9.3302346838
  H        12.3715436090        9.3712650956       11.8982024367
  H        12.0375989292       11.1505940847        9.3071103339
  C        14.2033338083       10.1279194299        5.0939056658
  H        20.0520826418       10.0854956394        7.3285013268
  H         8.8212844643        7.1032307568        7.1707596159
  H        14.7201239083        9.5926901509        4.2570838306
  H        13.1370186162        9.9884042028        5.0156950222
  H        14.4036750261       11.2431248178        5.0665811861
  H        10.1076475073       10.7842986002       10.6389250014
      57
 i =     1345, time =      672.500, E =      -287.9491265246
  C        16.9778232860       10.2051294281        5.7005544845
  C        16.1318301717        9.6468718044        6.6183783792
  C        16.7220112168        9.1887991996        7.8756471777
  C        18.1397269334        9.2839796742        8.0608887307
  C        18.9526815119        9.9629311880        7.1680490377
  C        18.3293946311       10.4363610060        6.0087928931
  C        15.8402276857        9.0000127908        8.9888741436
  C        14.5064127030        9.4545701738        8.9186292933
  C        13.9541493571       10.0724045916        7.6197505730
  C        14.6241181399        9.4186715284        6.4056076575
  C        13.7415390937        9.0933429284       10.0006881975
  C        12.1970868071        9.1427771500        9.9450816692
  C        11.7359890509       10.1913815904        8.8914945224
  C        12.3828937380        9.8615358955        7.5329746421
  C        11.6260046519        7.7635385167        9.6070185750
  C        10.2774419537        7.5788635380        8.9599724196
  C         9.8220381157        8.7392320339        8.2388004712
  C        10.2581985073       10.1209299118        8.6593653220
  N         9.3532513908       10.6018646849        9.9041533107
  C         8.6603401820       11.8359035882        9.4931046535
  O        11.6818214843        9.5637882506       11.1887858070
  O        12.4906948697        6.8399416118        9.7899132715
  C        10.2340802649        6.3589519049        8.1405382064
  O         9.3240338336        6.1872830353        7.1770544413
  O         8.8576411621        8.6182402985        7.4211606962
  O        14.3046724895        8.8729342466       11.2158143596
  O        14.1229571954        8.0695111394        6.3699732705
  O        16.2653907738        8.4634752091       10.0883666484
  O        18.7653122016        8.7949264546        9.1114746575
  N        10.7739901316        5.2542143176        8.6566649733
  C         8.4743339396        9.5462973902       10.5755315311
  H        16.6863447200       10.4421655440        4.6960625659
  H        18.9896190474       10.9204972164        5.2207783170
  H        10.1045417846       10.8344228690        7.9024489507
  H        14.6939742396        7.5165936358        5.8661897156
  H        14.1763097963       11.1192455197        7.5662687836
  H        11.9968210691       10.5662987299        6.7636700578
  H        12.1997100702        8.8103681627        7.3030989804
  H        18.0976280572        8.3611314633        9.7925720287
  H        15.5209930412        8.6542661164       10.8241809925
  H         9.1291564480        8.8230662388       11.0802790263
  H         7.8545035881       10.0565652463       11.2933453846
  H         7.8624504052        9.0041210756        9.8227121362
  H         9.3702301768       12.4987117883        9.0170706327
  H         7.8107486093       11.4915433668        8.8555215537
  H         8.3320199116       12.3511830416       10.3979585989
  H        10.7172594242        4.3839270665        8.1465819405
  H        11.5682707047        5.4316343837        9.3472072313
  H        12.3714968055        9.3618452047       11.8993876755
  H        12.0444468067       11.1466577071        9.3026073731
  C        14.2036565211       10.1274752786        5.0929261796
  H        20.0426292256       10.0806827257        7.3328429970
  H         8.8346289622        7.1070056758        7.1660864328
  H        14.7174100319        9.6126464720        4.2698534667
  H        13.1527751062        9.9891892572        5.0149338011
  H        14.4016151871       11.2262831094        5.0698962260
  H        10.1070171744       10.7914733946       10.6321928837
      57
 i =     1346, time =      673.000, E =      -287.9459752902
  C        16.9796202178       10.2048266353        5.7023983082
  C        16.1303332750        9.6496077200        6.6153166092
  C        16.7213458433        9.1876205220        7.8765567137
  C        18.1394751401        9.2857300845        8.0574436600
  C        18.9506269391        9.9618530526        7.1685491155
  C        18.3286622368       10.4349066922        6.0055809994
  C        15.8435764802        9.0029725102        8.9873878726
  C        14.5081565409        9.4586687941        8.9169040120
  C        13.9560393211       10.0695442855        7.6198274272
  C        14.6246827106        9.4206005231        6.4037181008
  C        13.7406677719        9.0921938707        9.9988881987
  C        12.1970341140        9.1459577332        9.9451383587
  C        11.7384271597       10.1914408713        8.8917328930
  C        12.3814121968        9.8602130404        7.5352458223
  C        11.6260493250        7.7640632731        9.6059837868
  C        10.2782866731        7.5760103009        8.9628406777
  C         9.8230910585        8.7448003174        8.2401281278
  C        10.2558914895       10.1171974053        8.6572247660
  N         9.3514599022       10.6033568237        9.9046471308
  C         8.6591194679       11.8373020284        9.4926115604
  O        11.6829378117        9.5603537520       11.1886985920
  O        12.4930608443        6.8387780563        9.7889366124
  C        10.2378992919        6.3572900729        8.1401708127
  O         9.3272914246        6.1899576099        7.1745154443
  O         8.8583758762        8.6199330319        7.4204633157
  O        14.3017110398        8.8732636838       11.2152458141
  O        14.1215298513        8.0703487879        6.3700426842
  O        16.2649102156        8.4635880613       10.0898468573
  O        18.7641434447        8.7930419519        9.1105066172
  N        10.7689849892        5.2521448809        8.6575934900
  C         8.4734527402        9.5478340473       10.5769320161
  H        16.6843250752       10.4583924234        4.6965889979
  H        18.9792334366       10.9181198541        5.2263870704
  H        10.1184803465       10.8358430079        7.8983767185
  H        14.6929203436        7.5218833023        5.8636882562
  H        14.1630083139       11.1105169573        7.5709346381
  H        11.9897784349       10.5670861577        6.7511942079
  H        12.2071679453        8.8130900234        7.3102357155
  H        18.0980768861        8.3538847591        9.7938915038
  H        15.5300778856        8.6548132914       10.8180496748
  H         9.1168510105        8.8225749205       11.0947213773
  H         7.8616795549       10.0491685788       11.2934282237
  H         7.8697629834        8.9868482713        9.8289872297
  H         9.3644892906       12.4893127031        9.0098929017
  H         7.8060553656       11.5054700781        8.8564252409
  H         8.3381891313       12.3490105118       10.4004961686
  H        10.7082074512        4.3712943016        8.1520804018
  H        11.5777957257        5.4282510238        9.3622661155
  H        12.3701971547        9.3527058177       11.8983944427
  H        12.0514568200       11.1441910093        9.2978494878
  C        14.2041351292       10.1270752587        5.0920566520
  H        20.0313381375       10.0756284685        7.3372666479
  H         8.8484646756        7.1106985286        7.1605164742
  H        14.7142060454        9.6330584275        4.2821233170
  H        13.1657032765        9.9894972521        5.0129695878
  H        14.3998730597       11.2079173428        5.0732677204
  H        10.1046968497       10.7984204337       10.6241278068
      57
 i =     1347, time =      673.500, E =      -287.9425730455
  C        16.9814975640       10.2045910586        5.7041074842
  C        16.1288938619        9.6519834098        6.6126033306
  C        16.7206708174        9.1866488196        7.8772142509
  C        18.1390225745        9.2874067558        8.0540983926
  C        18.9485553639        9.9609357370        7.1686866888
  C        18.3282846747       10.4334749495        6.0022709915
  C        15.8468467018        9.0060277308        8.9857272949
  C        14.5098546150        9.4626945489        8.9149791970
  C        13.9576538060       10.0662800358        7.6200014420
  C        14.6252895972        9.4227813656        6.4017025097
  C        13.7398186459        9.0911683958        9.9976807446
  C        12.1970001790        9.1492496118        9.9450518475
  C        11.7409720032       10.1912518620        8.8920988889
  C        12.3801985400        9.8592122263        7.5375484882
  C        11.6264363919        7.7642360866        9.6049387256
  C        10.2794212068        7.5732476967        8.9655578969
  C         9.8239706190        8.7501321003        8.2415093465
  C        10.2535732203       10.1133828718        8.6553680272
  N         9.3499986804       10.6046692775        9.9051984994
  C         8.6576818833       11.8385989247        9.4922239777
  O        11.6840668205        9.5569618109       11.1888699451
  O        12.4951047894        6.8377293572        9.7880012666
  C        10.2414964009        6.3555878072        8.1398575277
  O         9.3305531237        6.1926109909        7.1721584987
  O         8.8591758821        8.6217347288        7.4197652696
  O        14.2983876961        8.8736270744       11.2143849455
  O        14.1200251098        8.0712988094        6.3703069075
  O        16.2648343164        8.4635946627       10.0913063682
  O        18.7628766222        8.7909397565        9.1099825649
  N        10.7642892471        5.2500978285        8.6586068471
  C         8.4726732875        9.5492519080       10.5781113480
  H        16.6814368246       10.4750210281        4.6968140448
  H        18.9671646074       10.9148509608        5.2338136835
  H        10.1297529627       10.8390492061        7.8915733386
  H        14.6944929104        7.5249548085        5.8589348410
  H        14.1504607264       11.1049317604        7.5759470072
  H        11.9831213032       10.5657884260        6.7398529144
  H        12.2141779106        8.8155134853        7.3161857174
  H        18.1011926118        8.3492352860        9.7913340150
  H        15.5371351902        8.6551812978       10.8136708261
  H         9.1047239234        8.8227001934       11.1088250989
  H         7.8673093951       10.0430265253       11.2948115454
  H         7.8775595800        8.9710799623        9.8359907127
  H         9.3593931474       12.4807181442        9.0013028921
  H         7.8025058433       11.5209224394        8.8578472962
  H         8.3432084139       12.3469895719       10.4031777006
  H        10.6990142541        4.3587424111        8.1572586352
  H        11.5851068789        5.4248605110        9.3746933747
  H        12.3677554229        9.3437891449       11.8952895735
  H        12.0586182480       11.1433989140        9.2929136421
  C        14.2047828027       10.1267045171        5.0913976376
  H        20.0188212704       10.0704141179        7.3418362403
  H         8.8626598608        7.1144856423        7.1540228480
  H        14.7112979633        9.6531292395        4.2927099732
  H        13.1747276731        9.9891546431        5.0097162490
  H        14.3986333142       11.1892872252        5.0767485320
  H        10.1008946542       10.8051721534       10.6149906465
      57
 i =     1348, time =      674.000, E =      -287.9396617957
  C        16.9834132481       10.2044487084        5.7056080671
  C        16.1275233576        9.6539715930        6.6102824285
  C        16.7200027561        9.1859021561        7.8775772557
  C        18.1383539348        9.2889677064        8.0509137288
  C        18.9464334798        9.9601891755        7.1684280732
  C        18.3282348452       10.4320378640        5.9989584681
  C        15.8499864809        9.0091562295        8.9839360915
  C        14.5115087729        9.4666044037        8.9128933067
  C        13.9589628487       10.0626229202        7.6202626222
  C        14.6259246337        9.4251922100        6.3995774181
  C        13.7390139905        9.0902830058        9.9970639997
  C        12.1969906831        9.1526045378        9.9448158887
  C        11.7435843732       10.1908132249        8.8925867087
  C        12.3792587484        9.8585788510        7.5398267126
  C        11.6271714868        7.7640506317        9.6038913693
  C        10.2808418097        7.5706295405        8.9680884979
  C         9.8246520263        8.7551238890        8.2429285568
  C        10.2512881680       10.1095939864        8.6537886875
  N         9.3488408148       10.6057790348        9.9057628548
  C         8.6560285446       11.8397790470        9.4919600206
  O        11.6851890585        9.5536344908       11.1892874699
  O        12.4968118266        6.8368056909        9.7871086313
  C        10.2448312124        6.3538592035        8.1396005849
  O         9.3338222326        6.1952179433        7.1699832818
  O         8.8600484353        8.6236375358        7.4190799497
  O        14.2947188929        8.8740237953       11.2132318298
  O        14.1184784072        8.0723394851        6.3707457448
  O        16.2651728459        8.4634984726       10.0927132432
  O        18.7615223558        8.7886400739        9.1098766604
  N        10.7599814488        5.2480285632        8.6597288961
  C         8.4720299671        9.5505026309       10.5790535656
  H        16.6778618910       10.4917707116        4.6972329786
  H        18.9541065262       10.9111248315        5.2423142010
  H        10.1382857934       10.8436071861        7.8825311408
  H        14.6983562219        7.5260366084        5.8522036197
  H        14.1388983834       11.1029828419        7.5812076702
  H        11.9771520069       10.5620370284        6.7302450175
  H        12.2205538376        8.8171882322        7.3208309252
  H        18.1068218190        8.3471684870        9.7849959849
  H        15.5419717664        8.6554101502       10.8112471954
  H         9.0930670554        8.8235198434       11.1224257697
  H         7.8708787250       10.0385523146       11.2977866486
  H         7.8857323035        8.9570629469        9.8436308251
  H         9.3552440912       12.4732593459        8.9912756789
  H         7.7999337312       11.5375690545        8.8597250306
  H         8.3470702203       12.3452643893       10.4059968627
  H        10.6897376728        4.3470028343        8.1623895298
  H        11.5895376867        5.4215049977        9.3838646623
  H        12.3644220945        9.3350905292       11.8903201130
  H        12.0658186309       11.1443837456        9.2878850833
  C        14.2055727664       10.1263362123        5.0910560751
  H        20.0059234538       10.0651846423        7.3465883886
  H         8.8769497896        7.1185121838        7.1466457964
  H        14.7095359463        9.6718672018        4.3002909246
  H        13.1790299060        9.9880387940        5.0051438143
  H        14.3981069852       11.1719854628        5.0803686299
  H        10.0959667887       10.8117319894       10.6052325213
      57
 i =     1349, time =      674.500, E =      -287.9376685493
  C        16.9853541629       10.2044218688        5.7068561182
  C        16.1262138978        9.6555810617        6.6083536250
  C        16.7193482856        9.1853846536        7.8776129062
  C        18.1374478684        9.2903986648        8.0478959678
  C        18.9441894209        9.9596068475        7.1677418396
  C        18.3284698788       10.4305378342        5.9956955662
  C        15.8529961088        9.0123806059        8.9820368542
  C        14.5131440322        9.4704153800        8.9106560619
  C        13.9599650758       10.0585614392        7.6206030673
  C        14.6265834779        9.4278462526        6.3973275008
  C        13.7382626264        9.0895423142        9.9970157376
  C        12.1970107807        9.1560266173        9.9444235093
  C        11.7462679699       10.1901304326        8.8931993349
  C        12.3785852573        9.8583257850        7.5420688524
  C        11.6282682771        7.7635038070        9.6028329093
  C        10.2825635765        7.5681634927        8.9704384719
  C         9.8251237191        8.7597531856        8.2443915746
  C        10.2490422304       10.1058938346        8.6524394583
  N         9.3479314826       10.6066808442        9.9062986487
  C         8.6541515963       11.8408595748        9.4918326122
  O        11.6862951673        9.5503440421       11.1899357984
  O        12.4981976324        6.8360001181        9.7862465022
  C        10.2479187727        6.3520940041        8.1393971803
  O         9.3371491775        6.1977922168        7.1679584006
  O         8.8610127441        8.6256618054        7.4184083521
  O        14.2906675151        8.8744574123       11.2117723737
  O        14.1169203309        8.0734464323        6.3713278721
  O        16.2659334297        8.4633047260       10.0940602845
  O        18.7600820546        8.7861383331        9.1101453087
  N        10.7560533457        5.2458638638        8.6609875023
  C         8.4715356955        9.5515757123       10.5797780525
  H        16.6737345779       10.5086151341        4.6983271382
  H        18.9406799028       10.9074244768        5.2511234251
  H        10.1441918511       10.8489698059        7.8717938704
  H        14.7039291195        7.5256651093        5.8439414088
  H        14.1282908487       11.1047354244        7.5867141613
  H        11.9720117175       10.5555642288        6.7226783023
  H        12.2262386044        8.8177965385        7.3241689154
  H        18.1146914430        8.3474614036        9.7751389198
  H        15.5445483228        8.6555312314       10.8108360775
  H         9.0819909884        8.8250997810       11.1355914730
  H         7.8721116734       10.0359418022       11.3024972279
  H         7.8942540044        8.9447620055        9.8518677157
  H         9.3521522084       12.4670308234        8.9797355051
  H         7.7980502397       11.5552966721        8.8619679849
  H         8.3498586679       12.3439317704       10.4089591309
  H        10.6803021727        4.3365505684        8.1677866075
  H        11.5907228703        5.4181769929        9.3895108103
  H        12.3605092003        9.3264312649       11.8838081721
  H        12.0730234644       11.1471307235        9.2827283535
  C        14.2064557040       10.1259213849        5.0911171359
  H        19.9933532613       10.0600094101        7.3516452129
  H         8.8913075436        7.1229795184        7.1383213788
  H        14.7096651171        9.6886841428        4.3038034408
  H        13.1783666406        9.9860830454        4.9991931095
  H        14.3984856355       11.1573599448        5.0842237141
  H        10.0902991608       10.8182420201       10.5952408752
      57
 i =     1350, time =      675.000, E =      -287.9368801361
  C        16.9872756005       10.2045322778        5.7077935835
  C        16.1249824812        9.6567937077        6.6068460100
  C        16.7187246771        9.1851099566        7.8772873697
  C        18.1362989398        9.2916635838        8.0450981634
  C        18.9417867366        9.9591898937        7.1666089136
  C        18.3289355162       10.4289358621        5.9925927045
  C        15.8558280875        9.0156684264        8.9800873970
  C        14.5147557010        9.4740798811        8.9083151691
  C        13.9606452280       10.0541798506        7.6210090283
  C        14.6272513960        9.4307139654        6.3949741536
  C        13.7375848326        9.0889672180        9.9975118626
  C        12.1970654523        9.1594649935        9.9438747353
  C        11.7489858717       10.1892297572        8.8939325009
  C        12.3781864004        9.8584507068        7.5442343629
  C        11.6297249877        7.7626018435        9.6017713776
  C        10.2845722202        7.5658939166        8.9725752573
  C         9.8253685940        8.7639200931        8.2458805189
  C        10.2468766639       10.1024136376        8.6512898399
  N         9.3472267078       10.6073525040        9.9067513508
  C         8.6520876249       11.8418524993        9.4918555525
  O        11.6873507444        9.5471191562       11.1907840937
  O        12.4992538329        6.8353186020        9.7854175250
  C        10.2507251318        6.3503140270        8.1392464041
  O         9.3405260493        6.2003043278        7.1660915801
  O         8.8620713431        8.6277950519        7.4177606694
  O        14.2862607479        8.8749227701       11.2100158029
  O        14.1154186413        8.0745669634        6.3720029905
  O        16.2671090137        8.4630238614       10.0953219393
  O        18.7585930518        8.7834802330        9.1107284785
  N        10.7525493800        5.2435727338        8.6623819497
  C         8.4712000274        9.5524609790       10.5803125997
  H        16.6692447883       10.5252575821        4.7005107959
  H        18.9278126555       10.9043756179        5.2592271361
  H        10.1474850163       10.8544179034        7.8601597111
  H        14.7103771914        7.5245334451        5.8348823651
  H        14.1187241872       11.1098726466        7.5923876091
  H        11.9678702404       10.5463225948        6.7174709716
  H        12.2311058506        8.8171380411        7.3261733446
  H        18.1241965313        8.3497270020        9.7624213408
  H        15.5448494762        8.6555524527       10.8124024887
  H         9.0717905046        8.8274694149       11.1481904289
  H         7.8708907181       10.0352902799       11.3088041235
  H         7.9029192456        8.9342999784        9.8604702663
  H         9.3501509896       12.4621160279        8.9668914011
  H         7.7965389452       11.5736859912        8.8644066752
  H         8.3516254851       12.3430942119       10.4119924756
  H        10.6707928368        4.3279309800        8.1736200651
  H        11.5884244102        5.4149075304        9.3914027198
  H        12.3564822172        9.3177375114       11.8762918959
  H        12.0800472166       11.1514771764        9.2774514175
  C        14.2073437716       10.1254049387        5.0916376206
  H        19.9820259988       10.0550411283        7.3570523694
  H         8.9054926202        7.1280019177        7.1291205478
  H        14.7122484273        9.7029088244        4.3024014245
  H        13.1729857594        9.9833238058        4.9919306968
  H        14.3999273726       11.1468933343        5.0883544728
  H        10.0844398932       10.8247661994       10.5856238021
      57
 i =     1351, time =      675.500, E =      -287.9372098751
  C        16.9891465879       10.2047976364        5.7083835975
  C        16.1238398525        9.6576074372        6.6057673812
  C        16.7181436076        9.1850856737        7.8765721573
  C        18.1349004937        9.2927399260        8.0425475298
  C        18.9391817596        9.9589318758        7.1650145173
  C        18.3295734868       10.4271822691        5.9897345232
  C        15.8584592168        9.0190062549        8.9781362506
  C        14.5163478691        9.4775760100        8.9059058529
  C        13.9610001279       10.0495646144        7.6214682995
  C        14.6279183706        9.4337809532        6.3925256489
  C        13.7369936478        9.0885752878        9.9985178309
  C        12.1971594177        9.1628926727        9.9431699085
  C        11.7517215034       10.1881444187        8.8947863370
  C        12.3780669395        9.8589239314        7.5463062672
  C        11.6315452124        7.7613524102        9.6007074592
  C        10.2868612092        7.5638428421        8.9744838777
  C         9.8253770446        8.7675611342        8.2473880779
  C        10.2448156498       10.0992571198        8.6502985213
  N         9.3466721942       10.6077797047        9.9070694484
  C         8.6498752098       11.8427894119        9.4920367703
  O        11.6883240085        9.5439677225       11.1917998748
  O        12.4999844913        6.8347599598        9.7846187201
  C        10.2532408247        6.3485315530        8.1391450433
  O         9.3439635900        6.2027440189        7.1643797124
  O         8.8632313236        8.6300371217        7.4171400831
  O        14.2815014979        8.8754154187       11.2079652951
  O        14.1140336854        8.0756533078        6.3727207699
  O        16.2686892030        8.4626681482       10.0964874939
  O        18.7570983364        8.7807073867        9.1115489705
  N        10.7494716695        5.2411208564        8.6639122311
  C         8.4710156165        9.5531757098       10.5807127929
  H        16.6645397784       10.5415304422        4.7041163191
  H        18.9163608598       10.9026078596        5.2656476111
  H        10.1482437431       10.8592591276        7.8483709357
  H        14.7168519873        7.5233735588        5.8257587238
  H        14.1101607313       11.1177400135        7.5981912012
  H        11.9647939416       10.5343696577        6.7147430356
  H        12.2351040560        8.8151788359        7.3268938866
  H        18.1345181699        8.3533685122        9.7477431823
  H        15.5429813183        8.6554597554       10.8157773526
  H         9.0626724333        8.8306502433       11.1602019126
  H         7.8673190621       10.0365067159       11.3163699563
  H         7.9115421156        8.9256453466        9.8692048395
  H         9.3491144794       12.4584312394        8.9529898987
  H         7.7950247886       11.5924202389        8.8668541145
  H         8.3524663735       12.3428228243       10.4150187483
  H        10.6612357455        4.3214650179        8.1800251338
  H        11.5825872012        5.4116785446        9.3895192534
  H        12.3528481582        9.3088446277       11.8683593260
  H        12.0867272889       11.1571683331        9.2719969038
  C        14.2081470841       10.1247272101        5.0926266771
  H        19.9726767773       10.0503853990        7.3628775326
  H         8.9193905281        7.1336892270        7.1190723721
  H        14.7175242650        9.7142937074        4.2957721981
  H        13.1636268573        9.9798631709        4.9834337398
  H        14.4025173340       11.1416184326        5.0928244868
  H        10.0789359156       10.8314294861       10.5769400092
      57
 i =     1352, time =      676.000, E =      -287.9383842581
  C        16.9909227370       10.2052285949        5.7085994068
  C        16.1228081353        9.6580191324        6.6051253043
  C        16.7176192450        9.1853166939        7.8754506116
  C        18.1332621511        9.2936009049        8.0402854152
  C        18.9363674103        9.9588253458        7.1629674358
  C        18.3303237407       10.4252477173        5.9872130549
  C        15.8608502750        9.0223524346        8.9762485000
  C        14.5179100600        9.4808550608        8.9034841249
  C        13.9610274113       10.0448581513        7.6219649932
  C        14.6285696335        9.4370059621        6.3900120883
  C        13.7365037332        9.0883884823        9.9999811231
  C        12.1972962486        9.1662569164        9.9423180003
  C        11.7544386829       10.1869251313        8.8957534491
  C        12.3782336623        9.8596873951        7.5482603211
  C        11.6337159755        7.7597781071        9.5996499035
  C        10.2894000991        7.5620419063        8.9761370411
  C         9.8251462920        8.7705914109        8.2488961179
  C        10.2428971485       10.0965425708        8.6494355516
  N         9.3462187477       10.6079481848        9.9072028902
  C         8.6475804094       11.8437034176        9.4923764556
  O        11.6891739757        9.5409228315       11.1929403467
  O        12.5003910423        6.8343257182        9.7838535700
  C        10.2554422504        6.3467759197        8.1390884503
  O         9.3474414558        6.2050851690        7.1628359637
  O         8.8644882792        8.6323690405        7.4165520190
  O        14.2764330183        8.8759248058       11.2056444789
  O        14.1128322142        8.0766537509        6.3734279076
  O        16.2706432231        8.4622551821       10.0975429758
  O        18.7556687731        8.7778955350        9.1125044349
  N        10.7468311826        5.2385066015        8.6655590091
  C         8.4709654147        9.5537488785       10.5810496168
  H        16.6597800427       10.5571647132        4.7093363507
  H        18.9071804622       10.9027103340        5.2694626463
  H        10.1465599869       10.8628244256        7.8372076471
  H        14.7225185952        7.5228596412        5.8173240152
  H        14.1026003079       11.1273813741        7.6040418849
  H        11.9628023495       10.5200002609        6.7144835076
  H        12.2381868903        8.8120626743        7.3264279820
  H        18.1444777330        8.3575474887        9.7324213374
  H        15.5391616667        8.6552183095       10.8206473105
  H         9.0548935980        8.8346237490       11.1715299426
  H         7.8617100289       10.0393479138       11.3246082681
  H         7.9198405877        8.9187660124        9.8777246688
  H         9.3488095270       12.4558187437        8.9384858717
  H         7.7931314601       11.6110378025        8.8690929685
  H         8.3524908734       12.3431685286       10.4179172911
  H        10.6517329571        4.3173476011        8.1870087783
  H        11.5733756845        5.4084681290        9.3840240490
  H        12.3501613809        9.2996391041       11.8606947653
  H        12.0928343395       11.1638218035        9.2663323481
  C        14.2087804998       10.1238474965        5.0940309153
  H        19.9659190831       10.0461628312        7.3691124582
  H         8.9328143887        7.1400570969        7.1083021742
  H        14.7253065090        9.7228410982        4.2842530275
  H        13.1514597334        9.9758920269        4.9738945794
  H        14.4062130261       11.1420642419        5.0976484590
  H        10.0743515236       10.8383022353       10.5697759614
      57
 i =     1353, time =      676.500, E =      -287.9399397353
  C        16.9925790092       10.2058329756        5.7084344839
  C        16.1219008879        9.6580376780        6.6049094583
  C        16.7171575063        9.1858051413        7.8739054841
  C        18.1313851088        9.2942337524        8.0383236456
  C        18.9333341148        9.9588583066        7.1604729954
  C        18.3311458070       10.4231008112        5.9850664123
  C        15.8629914488        9.0256959187        8.9744694291
  C        14.5194450971        9.4839021489        8.9010840652
  C        13.9607293281       10.0401669132        7.6224880957
  C        14.6291973580        9.4403746612        6.3874431614
  C        13.7361206448        9.0884264859       10.0018504963
  C        12.1974800798        9.1695387763        9.9413240692
  C        11.7571284279       10.1856177380        8.8968329584
  C        12.3786945801        9.8606666809        7.5501015747
  C        11.6362397047        7.7578941645        9.5985968757
  C        10.2921772286        7.5604979178        8.9775268535
  C         9.8246786407        8.7729677021        8.2504026674
  C        10.2411367925       10.0943438020        8.6486689996
  N         9.3458188366       10.6078522765        9.9071132245
  C         8.6452518983       11.8446408174        9.4928699461
  O        11.6898714023        9.5379869719       11.1941741468
  O        12.5004842141        6.8340104643        9.7831183723
  C        10.2573328670        6.3450612374        8.1390703778
  O         9.3509691701        6.2073295210        7.1614589951
  O         8.8658471138        8.6347922522        7.4159933248
  O        14.2710553321        8.8764430559       11.2030616687
  O        14.1118586458        8.0775359383        6.3740852123
  O        16.2729497071        8.4618005801       10.0984903734
  O        18.7543746340        8.7751045901        9.1134866179
  N        10.7445951569        5.2357188770        8.6673097592
  C         8.4710238451        9.5542282512       10.5814089741
  H        16.6550503227       10.5720818882        4.7162778319
  H        18.9008134794       10.9051064518        5.2700574149
  H        10.1425425065       10.8645960992        7.8272372030
  H        14.7267446268        7.5235194494        5.8101250453
  H        14.0959540507       11.1378112621        7.6099075576
  H        11.9618151859       10.5035249499        6.7165049691
  H        12.2403771436        8.8080501210        7.3249243833
  H        18.1527632652        8.3612910803        9.7178617596
  H        15.5336621316        8.6547757924       10.8266470978
  H         9.0485992557        8.8393922934       11.1822049771
  H         7.8544659223       10.0434883617       11.3328861455
  H         7.9275981350        8.9134939725        9.8857397636
  H         9.3489171995       12.4540198297        8.9237718409
  H         7.7904938764       11.6292768138        8.8709437669
  H         8.3518288634       12.3441604901       10.4205858337
  H        10.6422926983        4.3155307306        8.1945600804
  H        11.5610786607        5.4052009834        9.3752351661
  H        12.3488963079        9.2899261526       11.8538640656
  H        12.0981999031       11.1710630772        9.2603688730
  C        14.2091903012       10.1227464910        5.0957579427
  H        19.9620077302       10.0424230714        7.3757573230
  H         8.9457502350        7.1471187353        7.0968577511
  H        14.7351163084        9.7289429199        4.2686553626
  H        13.1377376878        9.9716034236        4.9634624744
  H        14.4108770420       11.1480773974        5.1028610112
  H        10.0711007826       10.8454915772       10.5645326260
      57
 i =     1354, time =      677.000, E =      -287.9415230264
  C        16.9940977134       10.2066163236        5.7078936661
  C        16.1211308720        9.6576735004        6.6051039893
  C        16.7167596182        9.1865540725        7.8719176514
  C        18.1292665908        9.2946302874        8.0366634036
  C        18.9300847244        9.9590179448        7.1575368261
  C        18.3320241758       10.4207223478        5.9832901404
  C        15.8648840185        9.0290381130        8.9728348629
  C        14.5209599886        9.4867133426        8.8987311998
  C        13.9601051330       10.0355778180        7.6230293989
  C        14.6297966685        9.4438846408        6.3848214575
  C        13.7358452546        9.0887119482       10.0040766025
  C        12.1977158226        9.1727325996        9.9401911525
  C        11.7597922820       10.1842650877        8.8980262178
  C        12.3794644804        9.8617755251        7.5518521306
  C        11.6391284198        7.7557110664        9.5975417924
  C        10.2951884036        7.5592079830        8.9786509756
  C         9.8239803508        8.7746596795        8.2519136847
  C        10.2395411787       10.0927123277        8.6479734982
  N         9.3454357418       10.6074905133        9.9067730323
  C         8.6429265407       11.8456517415        9.4935086798
  O        11.6903957346        9.5351496544       11.1954820939
  O        12.5002754867        6.8338063886        9.7824073619
  C        10.2589263728        6.3433973116        8.1390831107
  O         9.3545672584        6.2094915141        7.1602446961
  O         8.8673166567        8.6373173980        7.4154562555
  O        14.2653475946        8.8769626744       11.2002183712
  O        14.1111435378        8.0782812320        6.3746653263
  O        16.2755945123        8.4613184091       10.0993381022
  O        18.7532873984        8.7723879737        9.1143874686
  N        10.7427091156        5.2327481389        8.6691497012
  C         8.4711635154        9.5546694630       10.5818818487
  H        16.6503817976       10.5863007161        4.7249619234
  H        18.8974989758       10.9100097977        5.2671626011
  H        10.1362773759       10.8641781133        7.8188751711
  H        14.7290823931        7.5257246640        5.8045341581
  H        14.0901190687       11.1480954404        7.6157729760
  H        11.9616817996       10.4852991904        6.7204882805
  H        12.2417262950        8.8034787401        7.3225555938
  H        18.1579881368        8.3635733015        9.7054917028
  H        15.5267660037        8.6540675461       10.8333940957
  H         9.0438914405        8.8449755381       11.1923015300
  H         7.8460154484       10.0485799062       11.3405568655
  H         7.9346219147        8.9096125127        9.8929816053
  H         9.3490858098       12.4527438382        8.9092206508
  H         7.7867948149       11.6469763398        8.8722718341
  H         8.3506104170       12.3458197132       10.4229290192
  H        10.6328797164        4.3157946767        8.2026248545
  H        11.5461239497        5.4017793948        9.3636092874
  H        12.3494169789        9.2795007575       11.8482911958
  H        12.1026801172       11.1785345514        9.2540002908
  C        14.2093501236       10.1214347301        5.0976898419
  H        19.9608931501       10.0391766887        7.3827807874
  H         8.9582699891        7.1548584448        7.0847576021
  H        14.7462863545        9.7331790833        4.2500902225
  H        13.1236729061        9.9671832983        4.9522684251
  H        14.4162842285       11.1589621250        5.1084909584
  H        10.0694305647       10.8530832026       10.5614435798
      57
 i =     1355, time =      677.500, E =      -287.9428286512
  C        16.9954377977       10.2075660631        5.7070031326
  C        16.1205253007        9.6569454083        6.6056840574
  C        16.7164298627        9.1875524390        7.8695064991
  C        18.1269425123        9.2947784557        8.0353294297
  C        18.9266994957        9.9592873600        7.1542243461
  C        18.3329536767       10.4181572505        5.9818690414
  C        15.8665016091        9.0323256741        8.9714029095
  C        14.5224354485        9.4892383771        8.8964901007
  C        13.9591630879       10.0312451554        7.6235724021
  C        14.6303534170        9.4474745363        6.3821957592
  C        13.7356790682        9.0892649856       10.0065671724
  C        12.1980045899        9.1757810846        9.9389431879
  C        11.7623873613       10.1829322672        8.8993119135
  C        12.3805503309        9.8628975464        7.5535165515
  C        11.6423452356        7.7532785482        9.5964945991
  C        10.2983780344        7.5581869248        8.9794885856
  C         9.8230742539        8.7756153039        8.2534132653
  C        10.2381401452       10.0917099198        8.6473446877
  N         9.3450546019       10.6068740710        9.9061752317
  C         8.6406711029       11.8467665532        9.4942673295
  O        11.6907282919        9.5324431085       11.1968344395
  O        12.4997811782        6.8337069916        9.7817273180
  C        10.2602125303        6.3418221514        8.1391185563
  O         9.3581953932        6.2115545436        7.1592096054
  O         8.8688805331        8.6399133662        7.4149392660
  O        14.2593833323        8.8774665430       11.1971678146
  O        14.1107175295        8.0788700243        6.3751418248
  O        16.2785187176        8.4608301613       10.1000823778
  O        18.7524871503        8.7698359069        9.1150970058
  N        10.7411329914        5.2296449496        8.6710219863
  C         8.4713554137        9.5551219928       10.5825482376
  H        16.6458438306       10.5996520849        4.7351511883
  H        18.8972073601       10.9172810072        5.2609629611
  H        10.1279516756       10.8613083084        7.8125524449
  H        14.7292318752        7.5296394377        5.8008506824
  H        14.0851035213       11.1572164971        7.6215209082
  H        11.9621825518       10.4660853962        6.7259014848
  H        12.2422807732        8.7988120801        7.3195556009
  H        18.1588226036        8.3634435271        9.6967600077
  H        15.5188842030        8.6530370886       10.8403841822
  H         9.0409243245        8.8513000389       11.2017283731
  H         7.8369342124       10.0541891920       11.3468645172
  H         7.9406147375        8.9069545910        9.8990765721
  H         9.3489626362       12.4517250374        8.8954500728
  H         7.7818704943       11.6637201112        8.8729820343
  H         8.3489859877       12.3481295105       10.4248179952
  H        10.6236009622        4.3177499238        8.2109451762
  H        11.5294219995        5.3981738422        9.3500083851
  H        12.3519065240        9.2683864832       11.8443077610
  H        12.1060728046       11.1857697583        9.2472411657
  C        14.2092534651       10.1199775936        5.0996610966
  H        19.9622567890       10.0364648390        7.3899732392
  H         8.9702715482        7.1630774071        7.0722358701
  H        14.7578627008        9.7361217985        4.2301554483
  H        13.1106182873        9.9628821713        4.9406421590
  H        14.4220396509       11.1734048946        5.1144470943
  H        10.0694144808       10.8609685873       10.5606044475
      57
 i =     1356, time =      678.000, E =      -287.9437222000
  C        16.9965669216       10.2086620188        5.7058071811
  C        16.1201074051        9.6558817298        6.6066112646
  C        16.7161667159        9.1887829810        7.8667041532
  C        18.1244536292        9.2946749411        8.0343329542
  C        18.9232755167        9.9596458743        7.1506152039
  C        18.3339514055       10.4154746690        5.9807406053
  C        15.8678303529        9.0355125428        8.9702181280
  C        14.5238543139        9.4914378538        8.8944188141
  C        13.9579165308       10.0272970978        7.6241019403
  C        14.6308560265        9.4510860122        6.3796135825
  C        13.7356165483        9.0901020188       10.0092220625
  C        12.1983467999        9.1786361424        9.9376069942
  C        11.7648752468       10.1816792915        8.9006649773
  C        12.3819579104        9.8639122173        7.5551149821
  C        11.6458479247        7.7506520458        9.5954622503
  C        10.3016880964        7.5574379193        8.9800280014
  C         9.8219932166        8.7758086638        8.2548907598
  C        10.2369534078       10.0913641750        8.6467853302
  N         9.3446765150       10.6060265535        9.9053333465
  C         8.6385342993       11.8480087354        9.4951132257
  O        11.6908685621        9.5298867723       11.1982165292
  O        12.4990253272        6.8337004127        9.7810843465
  C        10.2611944101        6.3403700637        8.1391669450
  O         9.3618161524        6.2135107982        7.1583650804
  O         8.8705214848        8.6425514257        7.4144372953
  O        14.2532333781        8.8779384761       11.1939680116
  O        14.1105915215        8.0792987208        6.3755026399
  O        16.2816613242        8.4603554321       10.1007234977
  O        18.7520167506        8.7675109434        9.1155446639
  N        10.7397991349        5.2264668937        8.6728581994
  C         8.4715724156        9.5556316738       10.5834744945
  H        16.6414552897       10.6120553466        4.7464811711
  H        18.8995454290       10.9264741791        5.2520855681
  H        10.1177838095       10.8559093497        7.8085143918
  H        14.7271376792        7.5352198686        5.7991490504
  H        14.0809053430       11.1643417505        7.6270424531
  H        11.9630184752       10.4467259620        6.7320560195
  H        12.2421177787        8.7945107629        7.3161784590
  H        18.1545084947        8.3603522212        9.6925113974
  H        15.5104293682        8.6516365903       10.8471414039
  H         9.0397779008        8.8582839406       11.2104211910
  H         7.8277619882       10.0599130655       11.3511679711
  H         7.9453450140        8.9053301388        9.9037291611
  H         9.3482369778       12.4507221552        8.8830075114
  H         7.7756964218       11.6791790404        8.8730730445
  H         8.3471078791       12.3510542346       10.4261511089
  H        10.6145285213        4.3208278367        8.2192089892
  H        11.5121604181        5.3943892610        9.3355482210
  H        12.3562933692        9.2566861268       11.8419784753
  H        12.1082319672       11.1923602179        9.2401285434
  C        14.2089151869       10.1184654274        5.1015097157
  H        19.9654947416       10.0342952168        7.3970768124
  H         8.9817057552        7.1715306553        7.0595319222
  H        14.7689206387        9.7383463609        4.2104394844
  H        13.0997114024        9.9589183945        4.9289089220
  H        14.4277112654       11.1898055937        5.1206163728
  H        10.0708766443       10.8689664694       10.5618600472
      57
 i =     1357, time =      678.500, E =      -287.9438689628
  C        16.9974792019       10.2098975465        5.7043414728
  C        16.1198903700        9.6544971569        6.6078550338
  C        16.7159594325        9.1902462094        7.8635030597
  C        18.1218005217        9.2943202086        8.0336592674
  C        18.9198590674        9.9600764949        7.1467350185
  C        18.3350663127       10.4127141461        5.9797910360
  C        15.8688874373        9.0386136277        8.9692925426
  C        14.5252251517        9.4933169344        8.8925343359
  C        13.9563592752       10.0237691245        7.6246131366
  C        14.6313034639        9.4547263264        6.3770768592
  C        13.7356455348        9.0912527716       10.0119834981
  C        12.1987485501        9.1813054365        9.9361879359
  C        11.7672627018       10.1805379074        8.9020806318
  C        12.3837183547        9.8647198338        7.5567064972
  C        11.6496515282        7.7478449982        9.5944311800
  C        10.3051193564        7.5569445079        8.9802713331
  C         9.8207570305        8.7752343209        8.2563660689
  C        10.2359729720       10.0916701302        8.6462967189
  N         9.3443103732       10.6049658237        9.9042621609
  C         8.6365090375       11.8494150924        9.4960235732
  O        11.6908342915        9.5274453809       11.1996528266
  O        12.4980232217        6.8337701957        9.7804736243
  C        10.2618992209        6.3390464776        8.1392198426
  O         9.3654572191        6.2153919644        7.1577041908
  O         8.8722508358        8.6452508047        7.4139338512
  O        14.2468585035        8.8783717811       11.1906246406
  O        14.1107580826        8.0795847146        6.3757552154
  O        16.2850170778        8.4599031686       10.1012744759
  O        18.7518620583        8.7653941325        9.1157191290
  N        10.7385955892        5.2232195807        8.6746103351
  C         8.4717947286        9.5562448156       10.5847257429
  H        16.6371132681       10.6237137088        4.7586880854
  H        18.9039269790       10.9370904176        5.2412942183
  H        10.1058202711       10.8479672837        7.8067752503
  H        14.7229268355        7.5423328918        5.7992702441
  H        14.0774514135       11.1689631444        7.6323316700
  H        11.9638524449       10.4277622978        6.7382714733
  H        12.2413258674        8.7909128539        7.3126187166
  H        18.1449807399        8.3542432913        9.6927304109
  H        15.5016420459        8.6498036102       10.8533621696
  H         9.0404587578        8.8659649769       11.2184768427
  H         7.8188065014       10.0655082221       11.3530368573
  H         7.9487348040        8.9045417392        9.9068137331
  H         9.3466507197       12.4495263276        8.8721390436
  H         7.7682776332       11.6933605542        8.8726362970
  H         8.3450875347       12.3546001030       10.4268772958
  H        10.6055455011        4.3243955254        8.2272091303
  H        11.4954771269        5.3904197590        9.3213054196
  H        12.3623500726        9.2443851582       11.8410861295
  H        12.1090978057       11.1980865538        9.2326015592
  C        14.2083555721       10.1169730910        5.1031222336
  H        19.9698985145       10.0326200956        7.4039256202
  H         8.9927506226        7.1800914213        7.0466671847
  H        14.7788463026        9.7403900888        4.1920193342
  H        13.0916513222        9.9554029952        4.9171741194
  H        14.4329750461       11.2068176350        5.1269794493
  H        10.0734677483       10.8769676654       10.5648818332
      57
 i =     1358, time =      679.000, E =      -287.9430330524
  C        16.9981561810       10.2112428359        5.7026711308
  C        16.1198914086        9.6528280936        6.6093622145
  C        16.7157977215        9.1919186034        7.8599519610
  C        18.1190291191        9.2937210033        8.0333037186
  C        18.9165557992        9.9605536899        7.1426766513
  C        18.3363353852       10.4099697343        5.9789080715
  C        15.8696739440        9.0415943987        8.9686468426
  C        14.5265331917        9.4948483539        8.8908841994
  C        13.9545084969       10.0207411397        7.6250929714
  C        14.6316876518        9.4583438779        6.3746307248
  C        13.7357498416        9.0927318734       10.0147458957
  C        12.1992098619        9.1837531413        9.9347156296
  C        11.7695148815       10.1795539523        8.9035278703
  C        12.3858380793        9.8652128572        7.5583291326
  C        11.6537071102        7.7449192731        9.5934027340
  C        10.3086155734        7.5566972262        8.9802160953
  C         9.8194104244        8.7738985381        8.2578376828
  C        10.2352051944       10.0926044760        8.6458982625
  N         9.3439817535       10.6037312406        9.9030021743
  C         8.6346066792       11.8509925345        9.4969582097
  O        11.6906535565        9.5251186965       11.2011550233
  O        12.4968070106        6.8338952121        9.7799019424
  C        10.2623455557        6.3378785606        8.1392675150
  O         9.3690852997        6.2171994177        7.1572319532
  O         8.8740519105        8.6479877193        7.4134189678
  O        14.2403209973        8.8787534613       11.1871996411
  O        14.1111969302        8.0797506051        6.3759137538
  O        16.2885288139        8.4594880627       10.1017380075
  O        18.7519677942        8.7634711937        9.1156516096
  N        10.7374185698        5.2199627596        8.6761907721
  C         8.4720025146        9.5569879756       10.5863316132
  H        16.6327493556       10.6346772064        4.7712410973
  H        18.9096116310       10.9483599210        5.2296466646
  H        10.0922775380       10.8377080504        7.8072634453
  H        14.7169708668        7.5505739620        5.8008860417
  H        14.0747432487       11.1706531730        7.6372961843
  H        11.9643100475       10.4100502522        6.7437260424
  H        12.2400035583        8.7883522126        7.3091167954
  H        18.1310226396        8.3456615107        9.6967102497
  H        15.4928742573        8.6475097181       10.8586932525
  H         9.0429456119        8.8742601402       11.2258483578
  H         7.8104443320       10.0707065082       11.3521148095
  H         7.9507069292        8.9044639741        9.9082278674
  H         9.3440357103       12.4480070289        8.8632074179
  H         7.7598487871       11.7060652380        8.8718433478
  H         8.3430562197       12.3587188176       10.4269526630
  H        10.5966616522        4.3277092712        8.2345809400
  H        11.4809821093        5.3863831759        9.3087427613
  H        12.3695888063        9.2317457657       11.8412643660
  H        12.1086222885       11.2027025134        9.2247484579
  C        14.2076065912       10.1156010468        5.1043758249
  H        19.9746436310       10.0314200728        7.4102203826
  H         9.0034035375        7.1884736437        7.0338814828
  H        14.7869917711        9.7426507092        4.1760757165
  H        13.0870684200        9.9524746777        4.9057203464
  H        14.4374493275       11.2229394420        5.1334050346
  H        10.0766789791       10.8846772907       10.5691845439
      57
 i =     1359, time =      679.500, E =      -287.9413523239
  C        16.9985977301       10.2126887042        5.7008374012
  C        16.1201243618        9.6508840178        6.6111007333
  C        16.7156652113        9.1938036678        7.8560445772
  C        18.1161388387        9.2928772395        8.0332495439
  C        18.9134071516        9.9610580809        7.1384637721
  C        18.3378147809       10.4072876618        5.9779586596
  C        15.8702100952        9.0444775299        8.9682795499
  C        14.5277874688        9.4960360933        8.8894820842
  C        13.9523507620       10.0182182483        7.6255377480
  C        14.6320085471        9.4619536484        6.3722759188
  C        13.7359104630        9.0945797896       10.0174513492
  C        12.1997386774        9.1859912373        9.9331946615
  C        11.7716368669       10.1787482144        8.9049985744
  C        12.3883574743        9.8653079747        7.5600489541
  C        11.6580329093        7.7418887734        9.5923572081
  C        10.3121836739        7.5566779686        8.9798622113
  C         9.8179789521        8.7717967325        8.2593339490
  C        10.2346380615       10.0941382400        8.6456111965
  N         9.3437157195       10.6023450604        9.9015780052
  C         8.6327890945       11.8527673692        9.4978929456
  O        11.6903595746        9.5228585416       11.2027678886
  O        12.4953909308        6.8340515389        9.7793668431
  C        10.2625663356        6.3368696000        8.1393014601
  O         9.3727320952        6.2189682546        7.1569426963
  O         8.8759404704        8.6507887613        7.4128719001
  O        14.2335646615        8.8790792049       11.1836964025
  O        14.1118820213        8.0798332071        6.3760074774
  O        16.2922036408        8.4591153153       10.1021251651
  O        18.7522451759        8.7616655127        9.1154067297
  N        10.7361410230        5.2166954607        8.6775403396
  C         8.4721831782        9.5578885264       10.5883297145
  H        16.6281859982       10.6452367857        4.7837858034
  H        18.9159503760       10.9596921409        5.2180034716
  H        10.0771213788       10.8253145394        7.8097668442
  H        14.7097280668        7.5595243403        5.8035094963
  H        14.0727377277       11.1692085371        7.6419400188
  H        11.9640439145       10.3940564063        6.7477425992
  H        12.2382278318        8.7870224124        7.3058315157
  H        18.1137216149        8.3353890899        9.7032942056
  H        15.4842889756        8.6446948847       10.8629433965
  H         9.0472183210        8.8832327103       11.2326193455
  H         7.8028106201       10.0754097209       11.3481767156
  H         7.9513060391        8.9050296254        9.9080039634
  H         9.3402603569       12.4460731484        8.8563171349
  H         7.7505937179       11.7173629292        8.8709150463
  H         8.3410947798       12.3634336638       10.4263649298
  H        10.5877078623        4.3300910789        8.2410995945
  H        11.4700413187        5.3823652478        9.2990929343
  H        12.3775333105        9.2188608169       11.8420354173
  H        12.1067956827       11.2061336765        9.2165458406
  C        14.2066901468       10.1144179537        5.1051937998
  H        19.9790150707       10.0306525657        7.4157802634
  H         9.0138554241        7.1965369279        7.0211883397
  H        14.7930148327        9.7454622726        4.1632618753
  H        13.0862653226        9.9501813693        4.8945978783
  H        14.4408870080       11.2371713618        5.1398742473
  H        10.0799939543       10.8919114399       10.5742882673
      57
 i =     1360, time =      680.000, E =      -287.9395797212
  C        16.9987945659       10.2141867995        5.6989306197
  C        16.1205959387        9.6487250679        6.6129900728
  C        16.7155471391        9.1958546856        7.8518826692
  C        18.1132077612        9.2918114966        8.0334805957
  C        18.9105303908        9.9615550203        7.1342313448
  C        18.3395144128       10.4047816219        5.9768389317
  C        15.8705026669        9.0472106643        8.9681929905
  C        14.5289631623        9.4968512953        8.8883778367
  C        13.9499291875       10.0162601603        7.6259321790
  C        14.6322575966        9.4654758183        6.3700761442
  C        13.7361008154        9.0967917521       10.0199687717
  C        12.2003291706        9.1879728923        9.9316705078
  C        11.7735744823       10.1781576959        8.9064429904
  C        12.3912466552        9.8649356386        7.5618779301
  C        11.6625295066        7.7388512856        9.5913000546
  C        10.3157369068        7.5568685362        8.9792186017
  C         9.8165293369        8.7689821074        8.2608457568
  C        10.2342741527       10.0961889639        8.6454749134
  N         9.3435455837       10.6008673978        9.9000521420
  C         8.6310553089       11.8547128142        9.4987804435
  O        11.6899954066        9.5206733647       11.2044959769
  O        12.4938282091        6.8342064058        9.7788818041
  C        10.2625921389        6.3360479114        8.1393134086
  O         9.3763315468        6.2206858721        7.1568386203
  O         8.8778831702        8.6536077241        7.4122851548
  O        14.2267119565        8.8793370670       11.1802093359
  O        14.1127606817        8.0798754290        6.3760729838
  O        16.2959541266        8.4587990708       10.1024354424
  O        18.7525846374        8.7599387255        9.1150671873
  N        10.7346853766        5.2134995274        8.6785747744
  C         8.4723225336        9.5589389591       10.5906888647
  H        16.6233467052       10.6554247114        4.7956182424
  H        18.9221980946       10.9702445237        5.2074492279
  H        10.0606875689       10.8114044493        7.8138868252
  H        14.7019980301        7.5684007610        5.8064317806
  H        14.0714584208       11.1646120232        7.6461473179
  H        11.9627750862       10.3805638381        6.7496653871
  H        12.2361150132        8.7870622388        7.3029867723
  H        18.0948185315        8.3246261533        9.7109857311
  H        15.4762497771        8.6413758350       10.8658583158
  H         9.0531273279        8.8927118280       11.2386827924
  H         7.7961587075       10.0794674315       11.3412094065
  H         7.9506272927        8.9062271942        9.9062656565
  H         9.3353651933       12.4437485993        8.8516814458
  H         7.7409978986       11.7270333563        8.8701340012
  H         8.3393218431       12.3686496156       10.4251397031
  H        10.5787463789        4.3308801118        8.2463992272
  H        11.4641024550        5.3785504006        9.2936438530
  H        12.3854629169        9.2061911487       11.8428730019
  H        12.1036852102       11.2082918325        9.2082131255
  C        14.2056531683       10.1135152661        5.1054958110
  H        19.9822658762       10.0303037561        7.4202887271
  H         9.0240096610        7.2039309575        7.0089410717
  H        14.7965387570        9.7489943604        4.1543784588
  H        13.0893774680        9.9486033396        4.8841242020
  H        14.4429967772       11.2483623722        5.1461968670
  H        10.0828147932       10.8982873499       10.5795798934
      57
 i =     1361, time =      680.500, E =      -287.9387309096
  C        16.9987490238       10.2156947225        5.6970313969
  C        16.1213045689        9.6464083474        6.6149510654
  C        16.7154268856        9.1980279704        7.8475626533
  C        18.1103038691        9.2905498080        8.0339707663
  C        18.9080084237        9.9620109687        7.1300929736
  C        18.3414334507       10.4025395839        5.9754569502
  C        15.8705686707        9.0497602030        8.9683740502
  C        14.5300429073        9.4972811696        8.8876038345
  C        13.9472855688       10.0148852973        7.6262649588
  C        14.6324298829        9.4688504403        6.3680793790
  C        13.7362913775        9.0993628374       10.0221857776
  C        12.2009759143        9.1896700662        9.9301819488
  C        11.7752860287       10.1778034644        8.9078169338
  C        12.3944671339        9.8640630886        7.5638156264
  C        11.6671079644        7.7358948639        9.5902298030
  C        10.3192068644        7.5572437228        8.9783014344
  C         9.8151239097        8.7655225512        8.2623717385
  C        10.2341073862       10.0986538893        8.6455323979
  N         9.3434976674       10.5993541918        9.8984804864
  C         8.6293859042       11.8567988405        9.4995835096
  O        11.6896029985        9.5185572361       11.2063456497
  O        12.4921717993        6.8343232377        9.7784581264
  C        10.2624634602        6.3354299799        8.1392968372
  O         9.3798345907        6.2223476565        7.1569151034
  O         8.8798549162        8.6564118048        7.4116494543
  O        14.2198576039        8.8795193225       11.1768147834
  O        14.1137724555        8.0799265869        6.3761546600
  O        16.2997099112        8.4585495461       10.1026713129
  O        18.7528800462        8.7582452696        9.1147121925
  N        10.7330098473        5.2104346339        8.6792526008
  C         8.4724124887        9.5601206703       10.5933603519
  H        16.6181413064       10.6653333047        4.8061404963
  H        18.9277566908       10.9793453108        5.1988357365
  H        10.0432489476       10.7966762805        7.8190758463
  H        14.6946522337        7.5763900977        5.8088470351
  H        14.0709098289       11.1570863341        7.6498418010
  H        11.9603692652       10.3700415064        6.7491486519
  H        12.2337734239        8.7884671630        7.3007502482
  H        18.0759447032        8.3144898903        9.7183888905
  H        15.4690423066        8.6375733931       10.8672898059
  H         9.0604754280        8.9025544217       11.2439738056
  H         7.7905901348       10.0828440049       11.3313837797
  H         7.9488683053        8.9080907741        9.9032595078
  H         9.3294819937       12.4411244636        8.8493330948
  H         7.7315354493       11.7349610658        8.8697842772
  H         8.3378261593       12.3742838486       10.4233412985
  H        10.5698086483        4.3296328546        8.2502468529
  H        11.4639025831        5.3750307238        9.2930541132
  H        12.3927253541        9.1941293259       11.8432914202
  H        12.0994180966       11.2092220408        9.1999594883
  C        14.2045436795       10.1129597416        5.1052398170
  H        19.9838340837       10.0303533138        7.4235140212
  H         9.0338124879        7.2103745718        6.9974197696
  H        14.7974118214        9.7533260020        4.1498577933
  H        13.0962242892        9.9477591942        4.8745117548
  H        14.4435938113       11.2557570079        5.1522189737
  H        10.0846323898       10.9034994498       10.5845128331
      57
 i =     1362, time =      681.000, E =      -287.9394077716
  C        16.9984683089       10.2171983075        5.6951803842
  C        16.1222532361        9.6439543367        6.6169347778
  C        16.7152862098        9.2003133681        7.8431162823
  C        18.1074473522        9.2891013620        8.0346962291
  C        18.9058610898        9.9623999945        7.1260863360
  C        18.3435870630       10.4005963912        5.9737180336
  C        15.8704302141        9.0521391726        8.9688034746
  C        14.5310285592        9.4973270914        8.8871704045
  C        13.9444228634       10.0140653601        7.6265321641
  C        14.6325246136        9.4720773926        6.3662952482
  C        13.7364542161        9.1023256422       10.0240362004
  C        12.2016826537        9.1910894436        9.9287416081
  C        11.7767601431       10.1776902910        8.9090993233
  C        12.3980155566        9.8626775599        7.5658695446
  C        11.6717505776        7.7330597675        9.5891252957
  C        10.3225865942        7.5577809473        8.9771170957
  C         9.8138015140        8.7614426525        8.2639359364
  C        10.2341259564       10.1014554966        8.6458313672
  N         9.3435895589       10.5978346071        9.8968878961
  C         8.6277281725       11.8590216848        9.5002869354
  O        11.6892131983        9.5164680338       11.2083466526
  O        12.4904500850        6.8343644046        9.7781005550
  C        10.2622247179        6.3350152729        8.1392476659
  O         9.3832510773        6.2239753121        7.1571651213
  O         8.8818638006        8.6592163410        7.4109460909
  O        14.2129834261        8.8796227641       11.1735304386
  O        14.1148724589        8.0800358334        6.3762985198
  O        16.3034660349        8.4583715080       10.1028394165
  O        18.7530454211        8.7565212255        9.1144007091
  N        10.7310989909        5.2075004274        8.6795872841
  C         8.4724526963        9.5614231506       10.5963200282
  H        16.6124199641       10.6751999227        4.8150301606
  H        18.9322681490       10.9866220037        5.1926575528
  H        10.0247706135       10.7816582969        7.8247661551
  H        14.6884235583        7.5828436811        5.8099927662
  H        14.0710857749       11.1469361603        7.6530252093
  H        11.9568264560       10.3625292934        6.7461768762
  H        12.2312635056        8.7911346956        7.2992081632
  H        18.0581828206        8.3057500053        9.7244890558
  H        15.4627952511        8.6332555346       10.8671830490
  H         9.0691457032        8.9127755478       11.2485231232
  H         7.7860033803       10.0856469720       11.3188682173
  H         7.9462632408        8.9107172228        9.8992636600
  H         9.3227362942       12.4383157452        8.8491399843
  H         7.7225058329       11.7411951430        8.8701205909
  H         8.3366508348       12.3803449906       10.4210348953
  H        10.5608049363        4.3261565587        8.2525994497
  H        11.4693467577        5.3717211974        9.2972485075
  H        12.3988846530        9.1828274155       11.8429079673
  H        12.0940995720       11.2090846531        9.1918742766
  C        14.2033952302       10.1127911357        5.1044093842
  H        19.9833743983       10.0307845978        7.4253407389
  H         9.0433618044        7.2157354854        6.9866884032
  H        14.7956631735        9.7585197221        4.1497889729
  H        13.1064724224        9.9476092416        4.8657557457
  H        14.4425810709       11.2590268975        5.1578969246
  H        10.0850811809       10.9073889477       10.5887124054
      57
 i =     1363, time =      681.500, E =      -287.9415402650
  C        16.9979597004       10.2186810161        5.6934163772
  C        16.1234380024        9.6413944884        6.6188812823
  C        16.7151086651        9.2026892547        7.8386014173
  C        18.1046737551        9.2874824384        8.0356292411
  C        18.9041055974        9.9626934688        7.1222634287
  C        18.3459693016       10.3989867702        5.9715510550
  C        15.8701085769        9.0543479888        8.9694581663
  C        14.5319158357        9.4969885468        8.8870881722
  C        13.9413589893       10.0137656333        7.6267289991
  C        14.6325398904        9.4751402249        6.3647416753
  C        13.7365595283        9.1057003864       10.0254480344
  C        12.2024489776        9.1922305222        9.9273685952
  C        11.7779747055       10.1778189659        8.9102615903
  C        12.4018588069        9.8607952173        7.5680144901
  C        11.6764130139        7.7304038294        9.5879688515
  C        10.3258539558        7.5584552234        8.9756771658
  C         9.8126073530        8.7567867680        8.2655541005
  C        10.2343197401       10.1044992854        8.6464233630
  N         9.3438320708       10.5963424633        9.8953004008
  C         8.6260358676       11.8613615864        9.5008800639
  O        11.6888523535        9.5143764357       11.2105125839
  O        12.4887009649        6.8342884026        9.7778174790
  C        10.2619236413        6.3348040658        8.1391637289
  O         9.3865719588        6.2255795949        7.1575813137
  O         8.8839093124        8.6620235118        7.4101602586
  O        14.2061079966        8.8796423613       11.1703901390
  O        14.1160191720        8.0802447189        6.3765434315
  O        16.3072013294        8.4582713509       10.1029442432
  O        18.7530102781        8.7547230255        9.1141770838
  N        10.7289944883        5.2047032948        8.6796241649
  C         8.4724489327        9.5628224229       10.5995180671
  H        16.6060986928       10.6851627709        4.8220259211
  H        18.9354781978       10.9917800001        5.1892744654
  H        10.0052710489       10.7669755949        7.8303136461
  H        14.6839567782        7.5871886070        5.8092021613
  H        14.0719955873       11.1346617155        7.6556887370
  H        11.9523202215       10.3579259965        6.7410373763
  H        12.2286430961        8.7948643460        7.2984233355
  H        18.0424426321        8.2990299373        9.7285157055
  H        15.4576612086        8.6284098048       10.8655086449
  H         9.0789685779        8.9233405803       11.2523308546
  H         7.7822343440       10.0880403805       11.3039860183
  H         7.9430855522        8.9142175096        9.8946087981
  H         9.3153543584       12.4355097015        8.8508992434
  H         7.7142188971       11.7457426431        8.8713670783
  H         8.3358321869       12.3868169144       10.4183125350
  H        10.5517305064        4.3205218517        8.2535030894
  H        11.4796296073        5.3684462562        9.3055386208
  H        12.4035744317        9.1724566812       11.8414491972
  H        12.0878822071       11.2081075174        9.1841042420
  C        14.2022508198       10.1130416504        5.1030093332
  H        19.9807018399       10.0315906598        7.4256814390
  H         9.0526872979        7.2198752592        6.9768542054
  H        14.7914335489        9.7645474782        4.1540998415
  H        13.1195491796        9.9480856067        4.8578545856
  H        14.4399046560       11.2580246334        5.1631617936
  H        10.0838967115       10.9098204254       10.5918777986
      57
 i =     1364, time =      682.000, E =      -287.9445139621
  C        16.9972263167       10.2201410367        5.6917551243
  C        16.1248578094        9.6387460559        6.6207398236
  C        16.7148787648        9.2051461588        7.8340562152
  C        18.1020040454        9.2857015443        8.0367451669
  C        18.9027342808        9.9628640900        7.1186484803
  C        18.3485764781       10.3977255508        5.9688899545
  C        15.8696224506        9.0563985947        8.9703168055
  C        14.5327043620        9.4962635583        8.8873634851
  C        13.9380973641       10.0139364259        7.6268525781
  C        14.6324734002        9.4780391112        6.3634263416
  C        13.7365778004        9.1095255562       10.0263633519
  C        12.2032774621        9.1931002738        9.9260731549
  C        11.7789120552       10.1781858755        8.9112810955
  C        12.4059721591        9.8584431146        7.5702176130
  C        11.6810727853        7.7279730848        9.5867350718
  C        10.3290064406        7.5592443973        8.9739862796
  C         9.8115791556        8.7515766386        8.2672488046
  C        10.2346801179       10.1077071533        8.6473626068
  N         9.3442297410       10.5949004410        9.8937284296
  C         8.6242534541       11.8638063762        9.5013648178
  O        11.6885377609        9.5122455157       11.2128613121
  O        12.4869538566        6.8340504656        9.7776171545
  C        10.2616089526        6.3347930064        8.1390444277
  O         9.3898049002        6.2271771363        7.1581586504
  O         8.8860030809        8.6648514963        7.4092742350
  O        14.1992153968        8.8795710719       11.1674108607
  O        14.1171931832        8.0805820737        6.3769151864
  O        16.3109170997        8.4582556423       10.1029898385
  O        18.7527195747        8.7528087014        9.1140698820
  N        10.7267611996        5.2020233259        8.6794319767
  C         8.4724147380        9.5642964652       10.6029117409
  H        16.5991143729       10.6953445659        4.8270430488
  H        18.9372734836       10.9946728152        5.1888585033
  H         9.9846408125       10.7531486836        7.8351072816
  H        14.6816310375        7.5890921723        5.8060315998
  H        14.0736680173       11.1208589168        7.6578465753
  H        11.9471415801       10.3559458937        6.7342451406
  H        12.2259408502        8.7993932483        7.2984201624
  H        18.0293049136        8.2947313852        9.7299747348
  H        15.4537600873        8.6229970124       10.8622522860
  H         9.0898121873        8.9342692043       11.2554178916
  H         7.7790082919       10.0902731273       11.2870816201
  H         7.9396052618        8.9187229360        9.8896152753
  H         9.3075892523       12.4329330967        8.8543395720
  H         7.7068881841       11.7486307278        8.8737115898
  H         8.3353898085       12.3937198354       10.4152667903
  H        10.5425780664        4.3130194811        8.2531125881
  H        11.4934813174        5.3649494008        9.3168351760
  H        12.4065710330        9.1630831889       11.8387549134
  H        12.0809080723       11.2065767551        9.1767670133
  C        14.2011515424       10.1137357329        5.1010577628
  H        19.9757871234       10.0327787885        7.4244970723
  H         9.0618486933        7.2227062432        6.9679549810
  H        14.7849622380        9.7713447416        4.1625519958
  H        13.1347428076        9.9490884787        4.8507164478
  H        14.4355392052       11.2528054008        5.1679786435
  H        10.0809239196       10.9107267555       10.5938308030
      57
 i =     1365, time =      682.500, E =      -287.9474447015
  C        16.9962909419       10.2215436800        5.6902435308
  C        16.1264669756        9.6361003340        6.6224074559
  C        16.7145904083        9.2076049923        7.8296499439
  C        18.0995327684        9.2838188569        8.0379850266
  C        18.9017598146        9.9628807337        7.1153570028
  C        18.3513209327       10.3968491533        5.9657636768
  C        15.8690038579        9.0582459376        8.9713321644
  C        14.5333714698        9.4951734445        8.8879884523
  C        13.9347357348       10.0145077744        7.6268979642
  C        14.6323246323        9.4806943370        6.3623900148
  C        13.7364803047        9.1137292055       10.0267106699
  C        12.2041456755        9.1936845469        9.9248993573
  C        11.7795287230       10.1787715622        8.9121080080
  C        12.4102056364        9.8557326366        7.5723722073
  C        11.6855754888        7.7258808842        9.5854326793
  C        10.3319563659        7.5601025483        8.9720986343
  C         9.8107798193        8.7459851032        8.2689920083
  C        10.2351863489       10.1109167582        8.6486681559
  N         9.3447672278       10.5935677222        9.8922190038
  C         8.6223777253       11.8662708935        9.5017398363
  O        11.6882876837        9.5101016747       11.2153365921
  O        12.4852868714        6.8336119512        9.7775139862
  C        10.2613404080        6.3349754295        8.1388948650
  O         9.3928672131        6.2287367217        7.1588753817
  O         8.8880993745        8.6676410273        7.4082972687
  O        14.1924833417        8.8794014586       11.1646915995
  O        14.1183633467        8.0810478977        6.3774081110
  O        16.3145133372        8.4583315636       10.1029782861
  O        18.7521416913        8.7508005173        9.1140978479
  N        10.7245412396        5.1995025761        8.6790928655
  C         8.4723731185        9.5657784778       10.6063553340
  H        16.5916668048       10.7055002538        4.8300173259
  H        18.9376185780       10.9952076293        5.1914097455
  H         9.9633557248       10.7409915665        7.8384843863
  H        14.6815525446        7.5884737353        5.8004612471
  H        14.0760962171       11.1066716309        7.6594649630
  H        11.9418279654       10.3562363073        6.7266834475
  H        12.2232457635        8.8042569475        7.2991846942
  H        18.0194946848        8.2931957917        9.7285656863
  H        15.4513106025        8.6171322832       10.8575189187
  H         9.1012223266        8.9452701726       11.2577273519
  H         7.7760559477       10.0925966017       11.2690687043
  H         7.9361872504        8.9242138847        9.8847357664
  H         9.2999675262       12.4309274295        8.8590172161
  H         7.7008618628       11.7498110309        8.8772179442
  H         8.3353427578       12.4008775994       10.4120879480
  H        10.5336396860        4.3043651506        8.2516838831
  H        11.5089931283        5.3610724745        9.3295209185
  H        12.4077016343        9.1549730519       11.8348720167
  H        12.0735358957       11.2048729644        9.1701894638
  C        14.2001713536       10.1148668495        5.0986527812
  H        19.9689229437       10.0343305653        7.4218400555
  H         9.0706288617        7.2241044917        6.9602525616
  H        14.7768149278        9.7785788440        4.1744410218
  H        13.1507085140        9.9504516465        4.8443957599
  H        14.4296345604       11.2438062931        5.1721893434
  H        10.0762193530       10.9100838154       10.5944559884
      57
 i =     1366, time =      683.000, E =      -287.9495857573
  C        16.9951379526       10.2229256511        5.6888437015
  C        16.1282827290        9.6334307687        6.6238600626
  C        16.7142294323        9.2100952070        7.8253561954
  C        18.0972388736        9.2818147155        8.0393395109
  C        18.9011259764        9.9627177770        7.1123409642
  C        18.3542234950       10.3963330860        5.9620939326
  C        15.8682592586        9.0599308728        8.9724983950
  C        14.5339263041        9.4937017794        8.8889689246
  C        13.9312277784       10.0154145071        7.6268653498
  C        14.6320879901        9.4831500574        6.3616179612
  C        13.7362387689        9.1184136898       10.0264600404
  C        12.2050668474        9.1940041085        9.9238337415
  C        11.7798164647       10.1795741483        8.9127354160
  C        12.4145890606        9.8526743588        7.5744643577
  C        11.6899701380        7.7241379055        9.5840146613
  C        10.3347543691        7.5610188918        8.9699906676
  C         9.8102272949        8.7399495931        8.2708275232
  C        10.2358331126       10.1141202973        8.6503933876
  N         9.3454415099       10.5923378909        9.8907432772
  C         8.6203294106       11.8687761399        9.5020319561
  O        11.6880998750        9.5078829819       11.2179812000
  O        12.4837008041        6.8329202581        9.7775158932
  C        10.2611653365        6.3353457041        8.1387163928
  O         9.3958129728        6.2302935982        7.1597384363
  O         8.8902463714        8.6704597923        7.4071999591
  O        14.1857856812        8.8791182663       11.1622021720
  O        14.1195724200        8.0816399409        6.3780132640
  O        16.3180543091        8.4585079020       10.1029114909
  O        18.7512391110        8.7486430301        9.1142674961
  N        10.7223744647        5.1970569440        8.6786707599
  C         8.4723529690        9.5672666668       10.6098510545
  H        16.5837020041       10.7157507698        4.8312072658
  H        18.9366504495       10.9935012197        5.1967977143
  H         9.9410042517       10.7305858127        7.8401280863
  H        14.6834282162        7.5855944570        5.7926337869
  H        14.0793761732       11.0927459771        7.6606047141
  H        11.9367296512       10.3583489417        6.7189900114
  H        12.2205124829        8.8091467081        7.3006861147
  H        18.0130454359        8.2944781884        9.7241870856
  H        15.4503864687        8.6106821733       10.8512554016
  H         9.1132255696        8.9565321498       11.2593330477
  H         7.7729093117       10.0954095282       11.2501460057
  H         7.9330226235        8.9308515595        9.8801723457
  H         9.2927072314       12.4297568847        8.8646184272
  H         7.6961147448       11.7493265282        8.8820172341
  H         8.3356889470       12.4084202250       10.4088342950
  H        10.5248389531        4.2950501766        8.2494849210
  H        11.5249355615        5.3565442201        9.3425360032
  H        12.4070208227        9.1479396594       11.8298301797
  H        12.0658175406       11.2033304397        9.1643872336
  C        14.1993357064       10.1164575716        5.0958208168
  H        19.9603186509       10.0362964887        7.4177343103
  H         9.0791866231        7.2240838156        6.9536165611
  H        14.7673841169        9.7861455892        4.1892777928
  H        13.1666328551        9.9520275973        4.8386028952
  H        14.4221639007       11.2313853740        5.1758509643
  H        10.0697963332       10.9079411419       10.5938148273
      57
 i =     1367, time =      683.500, E =      -287.9502924290
  C        16.9937926530       10.2242742234        5.6875647888
  C        16.1302495847        9.6308180090        6.6250108093
  C        16.7137983657        9.2125456749        7.8213274190
  C        18.0951964079        9.2797493725        8.0407442562
  C        18.9007938286        9.9623535638        7.1096702057
  C        18.3571805458       10.3961679467        5.9579608699
  C        15.8674211454        9.0614214248        8.9737662052
  C        14.5343525573        9.4918857114        8.8902727244
  C        13.9276690843       10.0165550884        7.6267560240
  C        14.6317651081        9.4853466834        6.3611296193
  C        13.7358342998        9.1234979487       10.0255934730
  C        12.2060158751        9.1940634568        9.9229055491
  C        11.7797493256       10.1805626550        8.9131290993
  C        12.4189763063        9.8494008115        7.5763966714
  C        11.6941273542        7.7228291190        9.5824902048
  C        10.3373369537        7.5619451685        8.9677207230
  C         9.8099622115        8.7336464961        8.2727218306
  C        10.2365856973       10.1171960719        8.6525108297
  N         9.3462172262       10.5912526359        9.8893253982
  C         8.6181159592       11.8712417957        9.5022617056
  O        11.6879731209        9.5056230204       11.2207269399
  O        12.4822597383        6.8319477337        9.7776329256
  C        10.2611400995        6.3358851380        8.1385187112
  O         9.3985722537        6.2318161086        7.1607237154
  O         8.8924076359        8.6732630707        7.4059972912
  O        14.1792639223        8.8787136089       11.1600132546
  O        14.1208327858        8.0823183652        6.3786807656
  O        16.3214613679        8.4587887265       10.1027917439
  O        18.7500159477        8.7463734103        9.1145725668
  N        10.7203761532        5.1946968216        8.6782311551
  C         8.4723899395        9.5687016167       10.6132609667
  H        16.5755342478       10.7257278716        4.8308995042
  H        18.9346434472       10.9898272909        5.2045572857
  H         9.9181293626       10.7222781725        7.8398406022
  H        14.6866549047        7.5810384679        5.7832593494
  H        14.0834991627       11.0803672465        7.6612785890
  H        11.9324076560       10.3617804638        6.7120996392
  H        12.2177936121        8.8135254357        7.3028215665
  H        18.0101666130        8.2985014946        9.7170251866
  H        15.4511295981        8.6037634374       10.8436444855
  H         9.1253672553        8.9677859556       11.2602417940
  H         7.7691935676       10.0990292971       11.2312786384
  H         7.9304042735        8.9385019883        9.8762718626
  H         9.2863341859       12.4297548484        8.8706008389
  H         7.6927618594       11.7472017871        8.8880109820
  H         8.3364127746       12.4161728071       10.4056959626
  H        10.5164781081        4.2859821342        8.2468721832
  H        11.5396295050        5.3513310840        9.3544594918
  H        12.4047058607        9.1420379021       11.8239610814
  H        12.0581124223       11.2023482913        9.1596197342
  C        14.1986980081       10.1184637991        5.0927178095
  H        19.9506627442       10.0386651882        7.4123926781
  H         9.0873061415        7.2226739093        6.9481858741
  H        14.7575770427        9.7935519150        4.2057893954
  H        13.1809607727        9.9535832321        4.8332625004
  H        14.4134201500       11.2165796460        5.1788798433
  H        10.0620150055       10.9044685366       10.5920870229
      57
 i =     1368, time =      684.000, E =      -287.9493661300
  C        16.9922540130       10.2256147060        5.6863735993
  C        16.1323512203        9.6282786449        6.6258103258
  C        16.7132950588        9.2149442199        7.8176146944
  C        18.0934222639        9.2776370368        8.0421646205
  C        18.9006944155        9.9617651610        7.1073316181
  C        18.3601463144       10.3963164827        5.9533823445
  C        15.8665031810        9.0627249847        8.9751144934
  C        14.5346472792        9.4897314445        8.8918832822
  C        13.9240761871       10.0178489185        7.6265724962
  C        14.6313519991        9.4872838614        6.3609223594
  C        13.7352462984        9.1290049085       10.0241061568
  C        12.2069869351        9.1938781895        9.9221153730
  C        11.7793117615       10.1817254189        8.9132739831
  C        12.4233258898        9.8459736106        7.5781292308
  C        11.6980267179        7.7219902652        9.5808377351
  C        10.3397103559        7.5628532421        8.9652990896
  C         9.8100053550        8.7271148651        8.2746788872
  C        10.2374161381       10.1201159328        8.6550098858
  N         9.3470671195       10.5903202484        9.8879472336
  C         8.6157078152       11.8736488958        9.5024613712
  O        11.6878937607        9.5033072675       11.2235605639
  O        12.4809854087        6.8306560524        9.7778740522
  C        10.2613150718        6.3365812130        8.1383094623
  O         9.4011460162        6.2333056471        7.1618277944
  O         8.8945983784        8.6760670449        7.4046815159
  O        14.1728943838        8.8781734523       11.1581284367
  O        14.1221952578        8.0830472189        6.3793632733
  O        16.3247414803        8.4591818817       10.1026187896
  O        18.7484687256        8.7439868596        9.1150014149
  N        10.7185925351        5.1923737169        8.6778137595
  C         8.4725205356        9.5700656250       10.6165352263
  H        16.5673304790       10.7352503304        4.8294888156
  H        18.9319834713       10.9845691599        5.2141605999
  H         9.8948412856       10.7159573757        7.8377190196
  H        14.6905126224        7.5754802305        5.7730536584
  H        14.0885309210       11.0704630775        7.6615336047
  H        11.9292609581       10.3660988946        6.7066839781
  H        12.2150698947        8.8169733359        7.3055023677
  H        18.0107404665        8.3050697159        9.7073439450
  H        15.4536500021        8.5963439404       10.8347406852
  H         9.1374736031        8.9790203460       11.2605171999
  H         7.7644820847       10.1038196174       11.2129582304
  H         7.9285062990        8.9471247963        9.8732106170
  H         9.2811665205       12.4311952018        8.8765684157
  H         7.6907197629       11.7434545134        8.8951461765
  H         8.3374992670       12.4241266758       10.4027810978
  H        10.5086538063        4.2778244033        8.2441357352
  H        11.5520333091        5.3453602659        9.3644007553
  H        12.4010545476        9.1370854038       11.8175930687
  H        12.0505892783       11.2022515397        9.1559887974
  C        14.1982729105       10.1208627995        5.0894541818
  H        19.9405924578       10.0414781761        7.4059855648
  H         9.0949515733        7.2199616850        6.9439141003
  H        14.7482321082        9.8003970298        4.2228114786
  H        13.1925372787        9.9549117531        4.8281534239
  H        14.4035752259       11.2004014331        5.1813067671
  H        10.0532076248       10.8998533612       10.5895581938
      57
 i =     1369, time =      684.500, E =      -287.9470476909
  C        16.9905397482       10.2269604085        5.6852453831
  C        16.1345453123        9.6258570311        6.6262028874
  C        16.7127263653        9.2172517544        7.8143112039
  C        18.0919515488        9.2755166246        8.0435482430
  C        18.9007498350        9.9609380894        7.1053295390
  C        18.3630309845       10.3967259533        5.9484499427
  C        15.8655276777        9.0638327577        8.9765082168
  C        14.5348040766        9.4872717404        8.8937599421
  C        13.9205108238       10.0192107747        7.6263212854
  C        14.6308490698        9.4889391792        6.3609938853
  C        13.7344642595        9.1348896786       10.0220272124
  C        12.2079607974        9.1934682091        9.9214699910
  C        11.7784958518       10.1830414816        8.9131573290
  C        12.4275496755        9.8424887692        7.5796120976
  C        11.7016099254        7.7216583799        9.5790575631
  C        10.3418565020        7.5637031460        8.9627641416
  C         9.8103706190        8.7204716166        8.2766744648
  C        10.2382785894       10.1228341530        8.6578315121
  N         9.3479481964       10.5895562973        9.8865997505
  C         8.6131164891       11.8759562593        9.5026622791
  O        11.6878420147        9.5009519522       11.2264305642
  O        12.4799084265        6.8290277136        9.7782444037
  C        10.2617361083        6.3374124852        8.1380998740
  O         9.4035050244        6.2347427497        7.1630363647
  O         8.8968103568        8.6788497168        7.4032624821
  O        14.1667189359        8.8774916648       11.1565647068
  O        14.1236973052        8.0837797981        6.3800024117
  O        16.3278658316        8.4596905733       10.1023929601
  O        18.7466251560        8.7415146899        9.1155279072
  N        10.7170736343        5.1900701688        8.6774484813
  C         8.4727762436        9.5713359959       10.6195968571
  H        16.5593702047       10.7439969624        4.8274139417
  H        18.9292147515       10.9783088465        5.2247995218
  H         9.8716176074       10.7114090728        7.8341111229
  H        14.6942107587        7.5696956858        5.7629026935
  H        14.0944666851       11.0639406319        7.6614141495
  H        11.9276623624       10.3708737785        6.7033583744
  H        12.2123527435        8.8190661148        7.3086024802
  H        18.0144581553        8.3137696613        9.6956968425
  H        15.4580225419        8.5884775260       10.8247145530
  H         9.1492387721        8.9900878694       11.2602371640
  H         7.7584812863       10.1100281872       11.1958102672
  H         7.9274758463        8.9565207513        9.8711312727
  H         9.2775075206       12.4342761975        8.8821135058
  H         7.6898503133       11.7381403885        8.9032291971
  H         8.3389169402       12.4321706212       10.4002214009
  H        10.5015424024        4.2712441669        8.2415532232
  H        11.5612258299        5.3386734772        9.3715822705
  H        12.3965231539        9.1328949211       11.8112216004
  H        12.0434832271       11.2032976821        9.1536144650
  C        14.1980528371       10.1235880579        5.0861888594
  H        19.9309672054       10.0447520238        7.3987935298
  H         9.1019771843        7.2161174934        6.9407824141
  H        14.7404066707        9.8061339076        4.2388078827
  H        13.2002402024        9.9558026329        4.8231389683
  H        14.3929557193       11.1842917337        5.1831638685
  H        10.0439103591       10.8943894755       10.5866488328
      57
 i =     1370, time =      685.000, E =      -287.9440243096
  C        16.9886657824       10.2283312465        5.6841480150
  C        16.1367958677        9.6235841104        6.6261448525
  C        16.7121004538        9.2194409638        7.8114883849
  C        18.0908065187        9.2734185180        8.0448485121
  C        18.9008753802        9.9598604207        7.1036472219
  C        18.3657486986       10.3973287625        5.9432599750
  C        15.8645119681        9.0647423990        8.9779186216
  C        14.5348197278        9.4845360301        8.8958600032
  C        13.9170252298       10.0205797028        7.6260111895
  C        14.6302559566        9.4903016535        6.3613361902
  C        13.7334808403        9.1411200125       10.0194038070
  C        12.2089198130        9.1928573846        9.9209686113
  C        11.7772995789       10.1844990574        8.9127746731
  C        12.4315822232        9.8390203087        7.5808155981
  C        11.7048468043        7.7218509787        9.5771485473
  C        10.3437726809        7.5644582052        8.9601459290
  C         9.8110619412        8.7138111956        8.2786859734
  C        10.2391230002       10.1253309256        8.6609082940
  N         9.3488165476       10.5889680844        9.8852628715
  C         8.6103618694       11.8781417765        9.5028947021
  O        11.6877918738        9.4985686590       11.2292921552
  O        12.4790450154        6.8270515606        9.7787469879
  C        10.2624435284        6.3383577790        8.1379017038
  O         9.4056347995        6.2361104115        7.1643401121
  O         8.8990453148        8.6815982201        7.4017485711
  O        14.1607447232        8.8766647979       11.1553193739
  O        14.1253762553        8.0844756809        6.3805466770
  O        16.3308228273        8.4603177961       10.1021129057
  O        18.7445258336        8.7389891897        9.1161152652
  N        10.7158451168        5.1877674450        8.6771508570
  C         8.4731788813        9.5725110686       10.6223988126
  H        16.5518948815       10.7516892360        4.8251018584
  H        18.9269865420       10.9717424067        5.2355468013
  H         9.8489353977       10.7082507226        7.8295409557
  H        14.6970495823        7.5643881673        5.7535957587
  H        14.1012790337       11.0613791284        7.6609653011
  H        11.9278790640       10.3757492702        6.7025548130
  H        12.2096502941        8.8194804821        7.3120070565
  H        18.0207488378        8.3240371764        9.6828214724
  H        15.4642957115        8.5801946658       10.8137326922
  H         9.1604219132        9.0008798331       11.2595053174
  H         7.7510315442       10.1177991851       11.1802534472
  H         7.9273895280        8.9664576834        9.8700800150
  H         9.2755099104       12.4390929224        8.8869500957
  H         7.6899218968       11.7313130977        8.9120312210
  H         8.3406321607       12.4402114316       10.3981174611
  H        10.4952615560        4.2667279045        8.2393305243
  H        11.5666101510        5.3313216978        9.3755059682
  H        12.3916553832        9.1292005106       11.8053824048
  H        12.0369654355       11.2056322987        9.1525575586
  C        14.1979941696       10.1265611533        5.0830648882
  H        19.9226484191       10.0485131419        7.3910998641
  H         9.1082540175        7.2113700844        6.9387207162
  H        14.7351311389        9.8102323154        4.2522693255
  H        13.2033572967        9.9560927928        4.8181216578
  H        14.3818852657       11.1698139960        5.1845280871
  H        10.0347068337       10.8884018012       10.5838568314
      57
 i =     1371, time =      685.500, E =      -287.9412080565
  C        16.9866381343       10.2297568442        5.6830417654
  C        16.1390833664        9.6214704874        6.6256001994
  C        16.7114229639        9.2215033189        7.8091898422
  C        18.0899965406        9.2713564111        8.0460296970
  C        18.9009895479        9.9585161823        7.1022478878
  C        18.3682291741       10.3980517769        5.9378851358
  C        15.8634640899        9.0654588684        8.9793285161
  C        14.5346928522        9.4815364033        8.8981501548
  C        13.9136512601       10.0219321672        7.6256514457
  C        14.6295685444        9.4913731700        6.3619409635
  C        13.7322852950        9.1477034326       10.0162831475
  C        12.2098514265        9.1920682328        9.9206034631
  C        11.7757177513       10.1861042967        8.9121253320
  C        12.4353934040        9.8356038465        7.5817307550
  C        11.7077439072        7.7225721719        9.5751000623
  C        10.3454755461        7.5650871913        8.9574549177
  C         9.8120797108        8.7071795402        8.2807005323
  C        10.2399010908       10.1276135531        8.6641865735
  N         9.3496340159       10.5885560864        9.8839037977
  C         8.6074610274       11.8802108824        9.5031861033
  O        11.6877138611        9.4961536026       11.2321203898
  O        12.4783958033        6.8247122637        9.7793858229
  C        10.2634767069        6.3394020562        8.1377258116
  O         9.4075397159        6.2373982746        7.1657412519
  O         8.9013235198        8.6843186441        7.4001395586
  O        14.1549267714        8.8756880390       11.1543706991
  O        14.1272731262        8.0851070806        6.3809574599
  O        16.3336271910        8.4610697727       10.1017736094
  O        18.7422150038        8.7364341803        9.1167178321
  N        10.7149099578        5.1854402987        8.6769241135
  C         8.4737395875        9.5736156624       10.6249331839
  H        16.5450666316       10.7581303346        4.8229169023
  H        18.9260068653       10.9656026262        5.2454632012
  H         9.8271598363       10.7060077770        7.8245949595
  H        14.6984920243        7.5601058669        5.7457185034
  H        14.1089349825       11.0629783617        7.6602218079
  H        11.9300887616       10.3804734008        6.7045407519
  H        12.2069665356        8.8180098901        7.3156411625
  H        18.0287978576        8.3352152270        9.6695882645
  H        15.4725277827        8.5714672238       10.8019101727
  H         9.1708872698        9.0113618750       11.2584399903
  H         7.7421066283       10.1271860939       11.1664305612
  H         7.9282634335        8.9767216638        9.8700166067
  H         9.2751625472       12.4456550056        8.8909494101
  H         7.6906369688       11.7229792682        8.9213419282
  H         8.3426205619       12.4482032053       10.3965320430
  H        10.4898497702        4.2645562402        8.2375844953
  H        11.5678665270        5.3233123244        9.3759111639
  H        12.3870102570        9.1256769957       11.8005881484
  H        12.0311196927       11.2092935342        9.1528285664
  C        14.1980230528       10.1297081107        5.0801800578
  H        19.9163944914       10.0528114963        7.3831282468
  H         9.1136867580        7.2059717914        6.9376190186
  H        14.7332791559        9.8122514154        4.2619443998
  H        13.2016586292        9.9556840472        4.8130527956
  H        14.3706104204       11.1584889632        5.1855090851
  H        10.0261476849       10.8821925022       10.5817035688
      57
 i =     1372, time =      686.000, E =      -287.9395333890
  C        16.9844801936       10.2312554332        5.6818971191
  C        16.1413733171        9.6195387933        6.6245420953
  C        16.7107051180        9.2234179754        7.8074708367
  C        18.0895347510        9.2693566518        8.0470495328
  C        18.9010209918        9.9569012428        7.1011020530
  C        18.3703841424       10.3988141839        5.9324402595
  C        15.8623973289        9.0659815931        8.9807114364
  C        14.5344239224        9.4783063739        8.9005770560
  C        13.9104510710       10.0232653383        7.6252561898
  C        14.6287876050        9.4921489026        6.3627952649
  C        13.7308767359        9.1545982142       10.0127483428
  C        12.2107345871        9.1911303631        9.9203674560
  C        11.7737587891       10.1878609280        8.9112177150
  C        12.4389301466        9.8322839493        7.5823510442
  C        11.7102984597        7.7238096847        9.5729196066
  C        10.3469735627        7.5655539124        8.9547192708
  C         9.8134116829        8.7006686491        8.2826866155
  C        10.2405573212       10.1296758240        8.6675891272
  N         9.3503598228       10.5883243959        9.8825002387
  C         8.6044666402       11.8821657192        9.5035563151
  O        11.6875792375        9.4937201032       11.2348722696
  O        12.4779580597        6.8220187987        9.7801585120
  C        10.2648633968        6.3405229147        8.1375847748
  O         9.4092121786        6.2385833124        7.1672348142
  O         8.9036514701        8.6869970009        7.3984479576
  O        14.1492554505        8.8745672095       11.1536971140
  O        14.1294068945        8.0856508237        6.3812036701
  O        16.3362785596        8.4619467130       10.1013698388
  O        18.7397711900        8.7339008186        9.1172721904
  N        10.7142679497        5.1830913331        8.6767649249
  C         8.4744514427        9.5746847738       10.6271904839
  H        16.5390618150       10.7631112959        4.8211690807
  H        18.9270091023       10.9606821863        5.2535329361
  H         9.8068287277       10.7042173417        7.8199113555
  H        14.6981521311        7.5572870878        5.7397472752
  H        14.1172854753       11.0685643441        7.6592121338
  H        11.9343764587       10.3848308531        6.7094328403
  H        12.2043474312        8.8145813561        7.3194294170
  H        18.0374353270        8.3464174788        9.6571835724
  H        15.4826790862        8.5623276895       10.7894785097
  H         9.1804472021        9.0214183866       11.2571826415
  H         7.7319342384       10.1380282205       11.1544310723
  H         7.9300560047        8.9869827368        9.8708344081
  H         9.2763122445       12.4538122151        8.8940759394
  H         7.6916493909       11.7131966811        8.9308581026
  H         8.3448429716       12.4560319234       10.3955178778
  H        10.4853526164        4.2648585389        8.2363703206
  H        11.5648555761        5.3147028785        9.3727013294
  H        12.3831725349        9.1220255688       11.7973575828
  H        12.0260341366       11.2141737946        9.1544023466
  C        14.1980487376       10.1329231067        5.0776133969
  H        19.9128868691       10.0576584315        7.3751249660
  H         9.1181267076        7.2002603829        6.9373622301
  H        14.7354907789        9.8118700483        4.2668721440
  H        13.1953841231        9.9545504513        4.8080123012
  H        14.3594265570       11.1518296863        5.1862097599
  H        10.0188269233       10.8760986783       10.5807177393
      57
 i =     1373, time =      686.500, E =      -287.9396826361
  C        16.9822332143       10.2328327685        5.6806958818
  C        16.1436191549        9.6178177912        6.6229630612
  C        16.7099628504        9.2251570399        7.8063837052
  C        18.0894305426        9.2674541164        8.0478649461
  C        18.9009187814        9.9550278798        7.1001841229
  C        18.3721242638       10.3995364646        5.9270668164
  C        15.8613296685        9.0663092053        8.9820329853
  C        14.5340182353        9.4749018892        8.9030676607
  C        13.9075099806       10.0245962173        7.6248445024
  C        14.6279201811        9.4926244338        6.3638775725
  C        13.7292660900        9.1617144603       10.0089207593
  C        12.2115417504        9.1900822752        9.9202520022
  C        11.7714498965       10.1897682486        8.9100733076
  C        12.4421255738        9.8291076720        7.5826784314
  C        11.7125075094        7.7255258477        9.5706331870
  C        10.3482728701        7.5658213722        8.9519827232
  C         9.8150283681        8.6944065637        8.2845976981
  C        10.2410349459       10.1315010710        8.6710215141
  N         9.3509578528       10.5882789347        9.8810448395
  C         8.6014625072       11.8840084606        9.5040158490
  O        11.6873652987        9.4912941979       11.2374946856
  O        12.4777212607        6.8190085369        9.7810542090
  C        10.2666135005        6.3416903987        8.1374915432
  O         9.4106395566        6.2396342762        7.1688083392
  O         8.9060232197        8.6896030795        7.3966977104
  O        14.1437484594        8.8733205287       11.1532726818
  O        14.1317712992        8.0860915024        6.3812665328
  O        16.3387683819        8.4629409639       10.1008963498
  O        18.7373039636        8.7314617393        9.1177014312
  N        10.7139093788        5.1807495289        8.6766621952
  C         8.4752881420        9.5757634625       10.6291649005
  H        16.5340386046       10.7664572693        4.8200868293
  H        18.9306168665       10.9577029820        5.2588316079
  H         9.7885704099       10.7024614230        7.8161093923
  H        14.6958411223        7.5562133645        5.7359857032
  H        14.1260578179       11.0775461497        7.6579632030
  H        11.9406961661       10.3886577800        6.7171439599
  H        12.2018810650        8.8093000754        7.3232999381
  H        18.0451791908        8.3565880330        9.6470252875
  H        15.4945644554        8.5528681188       10.7767974127
  H         9.1888921477        9.0308722453       11.2558968973
  H         7.7209924073       10.1499439196       11.1442676433
  H         7.9326558371        8.9968162995        9.8723526802
  H         9.2786472897       12.4632403812        8.8963953295
  H         7.6925850518       11.7020968193        8.9402084464
  H         8.3472430484       12.4635269471       10.3951038144
  H        10.4817957991        4.2675581077        8.2356665773
  H        11.5577028261        5.3056003638        9.3660137974
  H        12.3806600742        9.1180131515       11.7961171736
  H        12.0217825458       11.2200098444        9.1571952838
  C        14.1979817722       10.1360822189        5.0754038112
  H        19.9125785326       10.0630099719        7.3673256077
  H         9.1214008594        7.1946482272        6.9378196521
  H        14.7419613153        9.8090162660        4.2666668128
  H        13.1852772651        9.9527498809        4.8031898119
  H        14.3486300425       11.1510215536        5.1867044563
  H        10.0132854590       10.8704527008       10.5813424801
      57
 i =     1374, time =      687.000, E =      -287.9417933238
  C        16.9799401503       10.2344915312        5.6794246364
  C        16.1457805761        9.6163262755        6.6208714738
  C        16.7092107292        9.2267014105        7.8059591876
  C        18.0896835073        9.2656755642        8.0484430438
  C        18.9006610161        9.9529152552        7.0994652972
  C        18.3733889409       10.4001579336        5.9218776535
  C        15.8602757496        9.0664449347        8.9832613841
  C        14.5334847826        9.4713774535        8.9055488385
  C        13.9049081585       10.0259638899        7.6244368050
  C        14.6269744906        9.4928035606        6.3651629465
  C        13.7274660914        9.1689650194       10.0049309007
  C        12.2122466655        9.1889642128        9.9202452198
  C        11.7688238946       10.1918310718        8.9087205698
  C        12.4449287622        9.8260985770        7.5827296998
  C        11.7143875970        7.7276652386        9.5682694287
  C        10.3493893244        7.5658579905        8.9492835817
  C         9.8168925506        8.6885051460        8.2863891739
  C        10.2412854910       10.1330767825        8.6744021315
  N         9.3514080143       10.5884263850        9.8795406558
  C         8.5985347866       11.8857535553        9.5045680786
  O        11.6870595921        9.4888941089       11.2399497866
  O        12.4776636730        6.8157279595        9.7820587507
  C        10.2687256975        6.3428754832        8.1374573915
  O         9.4118179759        6.2405220566        7.1704521416
  O         8.9084368089        8.6921113203        7.3949116917
  O        14.1384136539        8.8719702337       11.1530628699
  O        14.1343490449        8.0864266918        6.3811434762
  O        16.3411015780        8.4640426025       10.1003447303
  O        18.7349235835        8.7291839537        9.1179299276
  N        10.7138075600        5.1784520531        8.6765948792
  C         8.4762122403        9.5769095947       10.6308683670
  H        16.5300778461       10.7680855417        4.8197851507
  H        18.9372090849       10.9571384811        5.2607561189
  H         9.7729070564       10.7003898967        7.8136960477
  H        14.6915818497        7.5569666941        5.7344928141
  H        14.1349299129       11.0890321986        7.6564966586
  H        11.9488887576       10.3918843504        6.7274023532
  H        12.1996757871        8.8024284694        7.3272113290
  H        18.0505001830        8.3647201369        9.6404879430
  H        15.5078945478        8.5431747089       10.7642749358
  H         9.1960720403        9.0395676880       11.2547514976
  H         7.7098846518       10.1624429324       11.1358183362
  H         7.9358999835        9.0058027662        9.8743358922
  H         9.2817352209       12.4735233829        8.8980728456
  H         7.6930902634       11.6898256034        8.9490541328
  H         8.3497628383       12.4705251168       10.3952839768
  H        10.4791431807        4.2723631976        8.2353625454
  H        11.5468217684        5.2961022864        9.3562311311
  H        12.3798064888        9.1134936521       11.7970957124
  H        12.0183849699       11.2264396999        9.1610749847
  C        14.1977533029       10.1390854112        5.0735274954
  H        19.9155692808       10.0687889062        7.3598739307
  H         9.1233630940        7.1895497293        6.9388506019
  H        14.7523701134        9.8039214475        4.2616606410
  H        13.1724294031        9.9504049966        4.7988143768
  H        14.3384031692       11.1566000278        5.1870148638
  H        10.0098721923       10.8654986128       10.5838378997
      57
 i =     1375, time =      687.500, E =      -287.9452938718
  C        16.9776296954       10.2362414277        5.6780674522
  C        16.1478374028        9.6150651932        6.6182750657
  C        16.7084561925        9.2280494051        7.8062073130
  C        18.0902875045        9.2640282507        8.0487650547
  C        18.9002550896        9.9505747750        7.0989121896
  C        18.3741602287       10.4006494354        5.9169142720
  C        15.8592403363        9.0663960029        8.9843748246
  C        14.5328317538        9.4677617918        8.9079653966
  C        13.9027027228       10.0274278477        7.6240512759
  C        14.6259535059        9.4926971438        6.3666328618
  C        13.7254777713        9.1763138136       10.0008858956
  C        12.2128288377        9.1878094146        9.9203336509
  C        11.7658991334       10.1940708684        8.9071835289
  C        12.4473212705        9.8232402351        7.5825346240
  C        11.7159814629        7.7301739222        9.5658432590
  C        10.3503534709        7.5656376574        8.9466373050
  C         9.8189743631        8.6830232744        8.2880308565
  C        10.2412714749       10.1344016083        8.6776866399
  N         9.3517113535       10.5887775368        9.8779953244
  C         8.5957458520       11.8874336707        9.5052138536
  O        11.6866605191        9.4865133063       11.2422320676
  O        12.4777552039        6.8122077768        9.7831623598
  C        10.2712030349        6.3440580719        8.1374914079
  O         9.4127573127        6.2412268406        7.1721697247
  O         8.9109091563        8.6945163769        7.3930998766
  O        14.1332184390        8.8705314935       11.1530277144
  O        14.1371299596        8.0866683161        6.3808462775
  O        16.3433100593        8.4652473625       10.0996989300
  O        18.7327060435        8.7271042301        9.1178991040
  N        10.7139183881        5.1762283291        8.6765303995
  C         8.4771868838        9.5781944435       10.6323337158
  H        16.5271620990       10.7680084368        4.8202619579
  H        18.9468788065       10.9591251730        5.2591284113
  H         9.7601458860       10.6977288129        7.8130257192
  H        14.6855636363        7.5594443281        5.7350856915
  H        14.1436142148       11.1020544642        7.6548212911
  H        11.9587490424       10.3945572941        6.7398402911
  H        12.1978411874        8.7943035274        7.3311717220
  H        18.0521694099        8.3700827865        9.6386247083
  H        15.5223565670        8.5332644989       10.7522955741
  H         9.2019327336        9.0474256239       11.2539041715
  H         7.6991948159       10.1750651648       11.1288356972
  H         7.9396155051        9.0136033732        9.8765347996
  H         9.2851000434       12.4842657706        8.8993388883
  H         7.6928775242       11.6764640017        8.9571718756
  H         8.3523599549       12.4769162736       10.3960263357
  H        10.4772872663        4.2788325063        8.2352645777
  H        11.5328426327        5.2862405972        9.3439136687
  H        12.3807111535        9.1084097105       11.8003011098
  H        12.0157994134       11.2330873474        9.1659023179
  C        14.1973227544       10.1418903169        5.0719012738
  H        19.9216233873       10.0749176732        7.3527728739
  H         9.1239085354        7.1853167123        6.9403298144
  H        14.7660305165        9.7970429504        4.2527433355
  H        13.1580059479        9.9476611459        4.7950920407
  H        14.3287468496       11.1683962988        5.1870922905
  H        10.0086873272       10.8613416330       10.5882517966
      57
 i =     1376, time =      688.000, E =      -287.9489079784
  C        16.9753196797       10.2380973832        5.6766071228
  C        16.1497835030        9.6140252885        6.6151748748
  C        16.7077005937        9.2292098553        7.8071311255
  C        18.0912370165        9.2625055458        8.0488210776
  C        18.8997329023        9.9480096918        7.0984911854
  C        18.3744542896       10.4010127758        5.9121579832
  C        15.8582208374        9.0661695878        8.9853569603
  C        14.5320647085        9.4640621854        8.9102756169
  C        13.9009374627       10.0290577654        7.6237043604
  C        14.6248553477        9.4923168997        6.3682762202
  C        13.7232897461        9.1837647518        9.9968717574
  C        12.2132702060        9.1866449690        9.9205047657
  C        11.7626776948       10.1965223366        8.9054796030
  C        12.4493048833        9.8204873596        7.5821312222
  C        11.7173459146        7.7330051956        9.5633584823
  C        10.3512047595        7.5651357899        8.9440425682
  C         9.8212536015        8.6779857305        8.2895019004
  C        10.2409619645       10.1354768510        8.6808606587
  N         9.3518867807       10.5893510323        9.8764245095
  C         8.5931357307       11.8890906438        9.5059529507
  O        11.6861765445        9.4841249516       11.2443606177
  O        12.4779623522        6.8084623101        9.7843602677
  C        10.2740557104        6.3452245923        8.1376015398
  O         9.4134733513        6.2417354483        7.1739752438
  O         8.9134721216        8.6968263510        7.3912625521
  O        14.1281042156        8.8690116626       11.1531276301
  O        14.1401106703        8.0868399551        6.3803977925
  O        16.3454454695        8.4665568249       10.0989341830
  O        18.7306799850        8.7252265919        9.1175780045
  N        10.7141820964        5.1741034391        8.6764225168
  C         8.4781796262        9.5796969276       10.6336015951
  H        16.5252044763       10.7662964620        4.8214138781
  H        18.9594409191       10.9634811054        5.2541519461
  H         9.7504510294       10.6942799979        7.8143266026
  H        14.6781076819        7.5633932258        5.7373839672
  H        14.1518632888       11.1156936591        7.6529350246
  H        11.9700450948       10.3968274381        6.7540231497
  H        12.1964906695        8.7852910176        7.3352232187
  H        18.0495188290        8.3723282190        9.6420091673
  H        15.5376002913        8.5230995410       10.7412615444
  H         9.2064719907        9.0544154529       11.2535021771
  H         7.6894522608       10.1874091776       11.1230327046
  H         7.9436406901        9.0199406395        9.8787126965
  H         9.2882692686       12.4951193282        8.9004401518
  H         7.6917474827       11.6620389201        8.9644453949
  H         8.3550036203       12.4826218066       10.3972887063
  H        10.4760730597        4.2864270113        8.2351090176
  H        11.5166079571        5.2760026770        9.3297939969
  H        12.3832646156        9.1027992339       11.8055552228
  H        12.0139521542       11.2395915385        9.1715515607
  C        14.1966734879       10.1445091347        5.0704109724
  H        19.9302568037       10.0813126231        7.3459185982
  H         9.1229534629        7.1822292064        6.9421673256
  H        14.7820687812        9.7889595274        4.2410924732
  H        13.1430973834        9.9446610697        4.7921970225
  H        14.3195309415       11.1856713377        5.1868152710
  H        10.0096217984       10.8579691644       10.5944341465
      57
 i =     1377, time =      688.500, E =      -287.9509706073
  C        16.9730618783       10.2400441413        5.6750528320
  C        16.1515878198        9.6132091797        6.6116219748
  C        16.7069538578        9.2301780831        7.8087133976
  C        18.0925109413        9.2611174022        8.0486073695
  C        18.8991543275        9.9452632442        7.0981756212
  C        18.3743098965       10.4012694637        5.9076284816
  C        15.8572275312        9.0657758067        8.9861770426
  C        14.5312002891        9.4603357732        8.9124062237
  C        13.8996782667       10.0308963194        7.6234174446
  C        14.6236942487        9.4916807805        6.3700580662
  C        13.7209192233        9.1912178916        9.9930290481
  C        12.2135456299        9.1855143687        9.9207444982
  C        11.7592055265       10.1991847030        8.9036509244
  C        12.4508610586        9.8178227117        7.5815726368
  C        11.7185214225        7.7360683738        9.5608551292
  C        10.3519740767        7.5643378076        8.9415322342
  C         9.8236774911        8.6734845590        8.2907618857
  C        10.2403368415       10.1362836233        8.6838771039
  N         9.3519647213       10.5901627481        9.8748809534
  C         8.5907693383       11.8907394927        9.5067709431
  O        11.6856329869        9.4817292541       11.2463349458
  O        12.4782464185        6.8045591774        9.7856306263
  C        10.2772485497        6.3463447581        8.1377926095
  O         9.4139713221        6.2420318162        7.1758584034
  O         8.9161235075        8.6990169901        7.3894231437
  O        14.1230872446        8.8674382008       11.1533235630
  O        14.1432388518        8.0869727297        6.3798394413
  O        16.3475379377        8.4679540627       10.0980310789
  O        18.7288552806        8.7235546359        9.1169774591
  N        10.7145160760        5.1721374679        8.6762104194
  C         8.4791461858        9.5814712179       10.6346906449
  H        16.5240957073       10.7630979361        4.8230215372
  H        18.9742371300       10.9696766060        5.2464310000
  H         9.7440482088       10.6899821049        7.8176875869
  H        14.6697928428        7.5683482912        5.7407794803
  H        14.1593258794       11.1288975825        7.6508627776
  H        11.9823102078       10.3989065111        6.7691892729
  H        12.1957620668        8.7759219904        7.3393539045
  H        18.0426688774        8.3715199442        9.6505446649
  H        15.5529439760        8.5127819472       10.7318144512
  H         9.2096357235        9.0604170796       11.2536882397
  H         7.6812827101       10.1989260005       11.1182298374
  H         7.9477664474        9.0244818652        9.8806267706
  H         9.2907455704       12.5055993836        8.9015891871
  H         7.6896292610       11.6468061763        8.9707314966
  H         8.3576223168       12.4874815427       10.3990035061
  H        10.4753308518        4.2944037231        8.2345759175
  H        11.4995120137        5.2655376911        9.3150678366
  H        12.3871402822        9.0968863546       11.8124319171
  H        12.0127854970       11.2455071528        9.1778126196
  C        14.1958164573       10.1469525747        5.0689597127
  H        19.9406560972       10.0877647397        7.3392582837
  H         9.1204525148        7.1805361308        6.9442851766
  H        14.7992749333        9.7804299193        4.2281680673
  H        13.1289187950        9.9415859496        4.7903157053
  H        14.3107105452       11.2069645739        5.1860132021
  H        10.0123790993       10.8553352594       10.6019498951
      57
 i =     1378, time =      689.000, E =      -287.9502691479
  C        16.9708996663       10.2420682427        5.6734151433
  C        16.1532308285        9.6126098516        6.6076685855
  C        16.7062209953        9.2309592587        7.8109233252
  C        18.0940849308        9.2598612991        8.0481314492
  C        18.8985905660        9.9423748966        7.0979345836
  C        18.3737927653       10.4014608225        5.9033054223
  C        15.8562651180        9.0652257577        8.9868106867
  C        14.5302532615        9.4566237242        8.9142975380
  C        13.8989721328       10.0329804060        7.6232094205
  C        14.6224820341        9.4908098002        6.3719465405
  C        13.7183756653        9.1986035462        9.9894749109
  C        12.2136335343        9.1844560041        9.9210396373
  C        11.7555183561       10.2020599894        8.9017350356
  C        12.4519930667        9.8152101534        7.5809214792
  C        11.7195565975        7.7392779978        9.5583647059
  C        10.3526997584        7.5632357592        8.9391259252
  C         9.8262002925        8.6695808220        8.2917811906
  C        10.2393862844       10.1368059302        8.6867151159
  N         9.3519875626       10.5912305693        9.8734222959
  C         8.5886830241       11.8923947982        9.5076519462
  O        11.6850605629        9.4793131339       11.2481719881
  O        12.4785677531        6.8005530959        9.7869554713
  C        10.2807466794        6.3473927128        8.1380667311
  O         9.4142610795        6.2421110978        7.1778146644
  O         8.9188701997        8.7010748462        7.3875946673
  O        14.1181667593        8.8658310604       11.1535786549
  O        14.1464662113        8.0871075742        6.3792234432
  O        16.3496316918        8.4694262321       10.0969654460
  O        18.7271866744        8.7220572904        9.1161476529
  N        10.7148190460        5.1703812066        8.6758183588
  C         8.4800506052        9.5835651456       10.6356195538
  H        16.5236621002       10.7586246693        4.8247718894
  H        18.9904134664       10.9769791760        5.2368069788
  H         9.7409988930       10.6848618234        7.8230482875
  H        14.6613100227        7.5737083342        5.7444830609
  H        14.1657225113       11.1407902218        7.6486272073
  H        11.9950414319       10.4011058183        6.7845056842
  H        12.1957739243        8.7667019624        7.3435598394
  H        18.0325155866        8.3681863549        9.6634576262
  H        15.5676715533        8.5023726249       10.7245879027
  H         9.2114124031        9.0653649492       11.2545784760
  H         7.6751750602       10.2091804810       11.1142537558
  H         7.9518262284        9.0269984200        9.8820970003
  H         9.2921037361       12.5153080533        8.9029616223
  H         7.6865875670       11.6310114733        8.9760104708
  H         8.3601505870       12.4913718556       10.4010997284
  H        10.4748592444        4.3020018060        8.2333141898
  H        11.4832096296        5.2549799245        9.3011357271
  H        12.3918789043        9.0909536346       11.8203792037
  H        12.0122209233       11.2504566568        9.1844895586
  C        14.1947731531       10.1492681224        5.0674548993
  H        19.9519007777       10.0940624199        7.3326914830
  H         9.1164152856        7.1803510173        6.9466541581
  H        14.8165011381        9.7721715288        4.2153406607
  H        13.1164737694        9.9385910841        4.7895688896
  H        14.3021912115       11.2305655953        5.1845004674
  H        10.0165164442       10.8533139377       10.6102222305
      57
 i =     1379, time =      689.500, E =      -287.9467903335
  C        16.9688816006       10.2441464256        5.6717148247
  C        16.1546925157        9.6122172178        6.6033886865
  C        16.7055078151        9.2315610706        7.8137089239
  C        18.0959240108        9.2587328551        8.0474111375
  C        18.8981178351        9.9393958681        7.0977343332
  C        18.3729844205       10.4016354837        5.8991707832
  C        15.8553398043        9.0645330719        8.9872353598
  C        14.5292408873        9.4529748791        8.9158910857
  C        13.8988542111       10.0353264248        7.6230979546
  C        14.6212354323        9.4897308453        6.3739019804
  C        13.7156764673        9.2058352679        9.9863252780
  C        12.2135142375        9.1835095521        9.9213765477
  C        11.7516628353       10.2051341723        8.8997752139
  C        12.4527139166        9.8126172597        7.5802494131
  C        11.7204967747        7.7425377254        9.5559252258
  C        10.3534210406        7.5618339625        8.9368462601
  C         9.8287696016        8.6663339288        8.2925336085
  C        10.2381146989       10.1370250484        8.6893600223
  N         9.3520030014       10.5925668001        9.8721147106
  C         8.5868989116       11.8940574806        9.5085747970
  O        11.6844937460        9.4768689005       11.2498885428
  O        12.4788863322        6.7965088243        9.7883135663
  C        10.2844968862        6.3483394040        8.1384228764
  O         9.4143523745        6.2419778574        7.1798325225
  O         8.9217087115        8.7029825531        7.3857932308
  O        14.1133586105        8.8642122088       11.1538582735
  O        14.1497331509        8.0872902410        6.3786116394
  O        16.3517665900        8.4709563401       10.0957173356
  O        18.7256037524        8.7206903175        9.1151683757
  N        10.7149782117        5.1688843072        8.6751633235
  C         8.4808605193        9.5860048623       10.6363972098
  H        16.5236883980       10.7531540865        4.8262718165
  H        19.0069556660       10.9845457420        5.2262516357
  H         9.7412467907       10.6790585280        7.8301827791
  H        14.6534487206        7.5787666153        5.7475774811
  H        14.1708109957       11.1506329067        7.6462622394
  H        12.0076546530       10.4037973581        6.7990221999
  H        12.1966199350        8.7581294613        7.3478111669
  H        18.0204777759        8.3631564986        9.6794626873
  H        15.5809965464        8.4919577818       10.7202106584
  H         9.2118038402        9.0692117891       11.2562547620
  H         7.6715053731       10.2178007832       11.1109828614
  H         7.9556894587        9.0273530919        9.8830177220
  H         9.2920027794       12.5238903090        8.9046713563
  H         7.6828261033       11.6149855377        8.9803371552
  H         8.3625124615       12.4941791914       10.4035013842
  H        10.4744536387        4.3084800015        8.2309840525
  H        11.4695721442        5.2445047821        9.2895699230
  H        12.3969488356        9.0853335513       11.8287530868
  H        12.0121751590       11.2541186065        9.1913709862
  C        14.1935736729       10.1515092212        5.0658271801
  H        19.9630115801       10.0999658026        7.3261395534
  H         9.1109223222        7.1816604106        6.9492822324
  H        14.8326598856        9.7648458188        4.2038333341
  H        13.1065986291        9.9358156890        4.7900200631
  H        14.2939161397       11.2546438890        5.1821135497
  H        10.0215059273       10.8517504480       10.6185702978
      57
 i =     1380, time =      690.000, E =      -287.9418605997
  C        16.9670440310       10.2462624321        5.6699683711
  C        16.1559639235        9.6120150246        6.5988453390
  C        16.7048157108        9.2319985484        7.8170166573
  C        18.0979964796        9.2577174166        8.0464693845
  C        18.8978053335        9.9363652721        7.0975360548
  C        18.3719670926       10.4018416614        5.8951869565
  C        15.8544520123        9.0637084341        8.9874364027
  C        14.5281743928        9.4494173197        8.9171450801
  C        13.8993430048       10.0379454292        7.6230977995
  C        14.6199667261        9.4884689053        6.3758919964
  C        13.7128279733        9.2128665743        9.9836648515
  C        12.2131707755        9.1827077328        9.9217438626
  C        11.7476675911       10.2083983167        8.8978047503
  C        12.4530511427        9.8100019128        7.5796264212
  C        11.7213893831        7.7457672582        9.5535617680
  C        10.3541819889        7.5601405243        8.9347012850
  C         9.8313467112        8.6637732164        8.2930039721
  C        10.2365329861       10.1369226770        8.6918240418
  N         9.3520585074       10.5941848362        9.8710162410
  C         8.5854108861       11.8957261715        9.5095215125
  O        11.6839619703        9.4743785577       11.2515108368
  O        12.4791659630        6.7924701539        9.7896913130
  C        10.2884557184        6.3491604299        8.1388584057
  O         9.4142557746        6.2416461292        7.1819082464
  O         8.9246473073        8.7047341209        7.3840231876
  O        14.1086585904        8.8625936636       11.1541334635
  O        14.1530000796        8.0875662753        6.3780636992
  O        16.3539865608        8.4725352107       10.0942677346
  O        18.7240193251        8.7193972915        9.1141253288
  N        10.7148893915        5.1676777027        8.6741653639
  C         8.4815545705        9.5888088960       10.6370280318
  H        16.5239340068       10.7469719975        4.8270920082
  H        19.0229292394       10.9915903952        5.2156642334
  H         9.7446037101       10.6727821746        7.8387457492
  H        14.6469394413        7.5828436974        5.7491575763
  H        14.1744393345       11.1579294832        7.6437956570
  H        12.0196247057       10.4073872516        6.8118572743
  H        12.1983627446        8.7505943531        7.3520795157
  H        18.0080650977        8.3573403680        9.6971394076
  H        15.5922835075        8.4815697570       10.7191647270
  H         9.2108290610        9.0719658795       11.2587686034
  H         7.6704805141       10.2245661004       11.1083247995
  H         7.9593045413        9.0255255517        9.8833824142
  H         9.2902091808       12.5311195844        8.9067732967
  H         7.6786381662       11.5990183903        8.9838624337
  H         8.3646415013       12.4958302736       10.4061500833
  H        10.4739291490        4.3132624620        8.2272892244
  H        11.4602866735        5.2342254311        9.2817814807
  H        12.4018529647        9.0803227100       11.8369489399
  H        12.0125632047       11.2562800584        9.1982892474
  C        14.1922446654       10.1537405604        5.0640223715
  H        19.9731300569       10.1052694327        7.3195145614
  H         9.1040919070        7.1843258872        6.9522314516
  H        14.8469114484        9.7589626827        4.1945652968
  H        13.0998504269        9.9333542165        4.7916724561
  H        14.2858170183       11.2776203289        5.1787187622
  H        10.0268386071       10.8504773857       10.6263542513
      57
 i =     1381, time =      690.500, E =      -287.9374664292
  C        16.9654158503       10.2484049095        5.6681883583
  C        16.1570415930        9.6119846188        6.5940948547
  C        16.7041443408        9.2322902979        7.8207932140
  C        18.1002735991        9.2567949269        8.0453313514
  C        18.8977119813        9.9333138841        7.0972967007
  C        18.3708154881       10.4021209177        5.8913140441
  C        15.8535989192        9.0627591273        8.9874044788
  C        14.5270595853        9.4459668315        8.9180285445
  C        13.9004469733       10.0408412005        7.6232218828
  C        14.6186860547        9.4870469469        6.3778883092
  C        13.7098301098        9.2196741510        9.9815572441
  C        12.2125868108        9.1820789431        9.9221322016
  C        11.7435492093       10.2118436807        8.8958501130
  C        12.4530368713        9.8073244197        7.5791154180
  C        11.7222783584        7.7488983962        9.5512913596
  C        10.3550296671        7.5581678716        8.9326903607
  C         9.8339030359        8.6619115689        8.2931846220
  C        10.2346572030       10.1364767363        8.6941380950
  N         9.3521976793       10.5960979489        9.8701772159
  C         8.5841944351       11.8973936070        9.5104776787
  O        11.6834883020        9.4718202223       11.2530668342
  O        12.4793748126        6.7884671877        9.7910807220
  C        10.2925849990        6.3498336041        8.1393694245
  O         9.4139801132        6.2411363073        7.1840422962
  O         8.9277023732        8.7063290372        7.3822818892
  O        14.1040537776        8.8609796523       11.1543808802
  O        14.1562485631        8.0879738413        6.3776299275
  O        16.3563290333        8.4741588248       10.0926045119
  O        18.7223511331        8.7181228082        9.1130972233
  N        10.7144784897        5.1667759902        8.6727642476
  C         8.4821202035        9.5919860320       10.6375085665
  H        16.5241574430       10.7403513049        4.8267951959
  H        19.0375259055       10.9974386262        5.2058084588
  H         9.7507885926       10.6663150038        7.8482799422
  H        14.6423695915        7.5853840088        5.7484535170
  H        14.1765222747       11.1623835396        7.6412525857
  H        12.0305048790       10.4122567555        6.8222413466
  H        12.2010369845        8.7443838491        7.3563278200
  H        17.9966167533        8.3515779114        9.7151551152
  H        15.6011041588        8.4712157742       10.7217393184
  H         9.2085025058        9.0736730177       11.2621424177
  H         7.6721686947       10.2293746692       11.1062316653
  H         7.9626928197        9.0215910940        9.8832794662
  H         9.2865863691       12.5368737571        8.9092612067
  H         7.6743716139       11.5833830922        8.9867916643
  H         8.3664743730       12.4962770099       10.4090074876
  H        10.4731447631        4.3159835404        8.2220079792
  H        11.4565643609        5.2241906499        9.2787825664
  H        12.4061657056        9.0761699063       11.8444352852
  H        12.0133077605       11.2568219816        9.2051126044
  C        14.1908091809       10.1560256150        5.0620027357
  H        19.9815503309       10.1097964383        7.3127420289
  H         9.0960709264        7.1881151583        6.9556069220
  H        14.8586310306        9.7549011496        4.1881899748
  H        13.0965552131        9.9312619499        4.7944842464
  H        14.2778368780       11.2982069273        5.1742160279
  H        10.0320679595       10.8493427546       10.6330128194
      57
 i =     1382, time =      691.000, E =      -287.9353212990
  C        16.9640472260       10.2505287694        5.6664139689
  C        16.1579071909        9.6121060914        6.5892755036
  C        16.7035050389        9.2324526921        7.8249145845
  C        18.1026866562        9.2559584516        8.0440444846
  C        18.8978841519        9.9303205305        7.0969745117
  C        18.3696141686       10.4024995060        5.8875864294
  C        15.8527907250        9.0617063489        8.9871378835
  C        14.5259174846        9.4426922438        8.9185058720
  C        13.9021424319       10.0439549515        7.6234784995
  C        14.6174256551        9.4855125480        6.3798294665
  C        13.7067346157        9.2261293147        9.9800831762
  C        12.2117583692        9.1816586595        9.9225268675
  C        11.7393903711       10.2153958275        8.8939672790
  C        12.4527043131        9.8046059832        7.5787739343
  C        11.7231869834        7.7518164922        9.5491655815
  C        10.3559964509        7.5559702527        8.9308424001
  C         9.8363722429        8.6607794314        8.2930721327
  C        10.2325439733       10.1356712257        8.6963074888
  N         9.3524546004       10.5982816359        9.8696522951
  C         8.5832328092       11.8990155998        9.5114163075
  O        11.6830963138        9.4692180466       11.2545548365
  O        12.4794822268        6.7845919216        9.7924534413
  C        10.2967753097        6.3503257771        8.1399416144
  O         9.4135376778        6.2404832843        7.1861989508
  O         8.9308384650        8.7077421768        7.3805921621
  O        14.0996091124        8.8593963123       11.1545783419
  O        14.1594264187        8.0885278927        6.3773496141
  O        16.3587741660        8.4757971422       10.0907592093
  O        18.7205613524        8.7168416048        9.1121670165
  N        10.7137324314        5.1661908633        8.6709642052
  C         8.4825439914        9.5954744518       10.6378195211
  H        16.5241371503       10.7336513025        4.8249889102
  H        19.0498426370       11.0014591601        5.1974539790
  H         9.7593120383       10.6601277878        7.8580422492
  H        14.6401527100        7.5860323934        5.7450025304
  H        14.1770056780       11.1638214955        7.6387034905
  H        12.0397750463       10.4185936644        6.8294208508
  H        12.2045936970        8.7397792886        7.3604296224
  H        17.9873682527        8.3466652342        9.7320647007
  H        15.6071690273        8.4610855431       10.7278908560
  H         9.2048799350        9.0743850620       11.2663041235
  H         7.6764601839       10.2321598202       11.1047390978
  H         7.9658781075        9.0157925801        9.8828842823
  H         9.2811690307       12.5410319317        8.9120199298
  H         7.6704680979       11.5686171326        8.9893047519
  H         8.3679179280       12.4954923114       10.4120038639
  H        10.4720401411        4.3165015528        8.2151325133
  H        11.4588614831        5.2145624311        9.2809538194
  H        12.4094852440        9.0731325303       11.8506506315
  H        12.0143283648       11.2557193037        9.2116212879
  C        14.1893146635       10.1583797040        5.0597841777
  H        19.9876039600       10.1133240656        7.3058934362
  H         9.0871785231        7.1926612892        6.9594785715
  H        14.8671895977        9.7529859069        4.1852237429
  H        13.0968629681        9.9295907276        4.7983156354
  H        14.2700784260       11.3150646609        5.1686273010
  H        10.0367457098       10.8482460490       10.6379838010
      57
 i =     1383, time =      691.500, E =      -287.9359539508
  C        16.9629531338       10.2526293490        5.6646476127
  C        16.1585632074        9.6123584143        6.5844450322
  C        16.7028990165        9.2325087246        7.8293158588
  C        18.1052046752        9.2551846849        8.0426378708
  C        18.8983502582        9.9274078509        7.0965226939
  C        18.3684157054       10.4029965536        5.8839838356
  C        15.8520219566        9.0605530485        8.9866416221
  C        14.5247461970        9.4395995169        8.9185669266
  C        13.9044118609       10.0472634719        7.6238753937
  C        14.6161966091        9.4838896403        6.3816888757
  C        13.7035446253        9.2322266553        9.9792690672
  C        12.2106744389        9.1814679612        9.9229209808
  C        11.7352009027       10.2190311053        8.8921754068
  C        12.4520826001        9.8018453232        7.5786300762
  C        11.7241468481        7.7544674451        9.5471939614
  C        10.3571271932        7.5535766897        8.9291487170
  C         9.8387367684        8.6603633729        8.2926728864
  C        10.2302252907       10.1344820580        8.6983865851
  N         9.3528567014       10.6007379115        9.8694701634
  C         8.5824804820       11.9005687110        9.5123319198
  O        11.6827933554        9.4665568383       11.2559944164
  O        12.4794664607        6.7808632692        9.7938075986
  C        10.3009857926        6.3506166282        8.1405672010
  O         9.4129350875        6.2397168685        7.1883786020
  O         8.9340709409        8.7089772911        7.3789440080
  O        14.0953124189        8.8578399908       11.1547132791
  O        14.1625572921        8.0892287015        6.3772296753
  O        16.3613217034        8.4774479498       10.0887526810
  O        18.7186103128        8.7155176602        9.1113837882
  N        10.7126934341        5.1658985275        8.6687933468
  C         8.4828314026        9.5992501325       10.6379435828
  H        16.5237065697       10.7270651865        4.8213653279
  H        19.0593988686       11.0032780959        5.1910251845
  H         9.7697106222       10.6546408886        7.8673588746
  H        14.6403061795        7.5847991680        5.7387306193
  H        14.1759340540       11.1623378261        7.6361777222
  H        12.0472523370       10.4264855511        6.8330908867
  H        12.2089909766        8.7368374374        7.3643146045
  H        17.9810206768        8.3431272520        9.7469799572
  H        15.6106449563        8.4512171615       10.7373047223
  H         9.1999790792        9.0742133673       11.2712026810
  H         7.6831301164       10.2330495279       11.1038960632
  H         7.9689863666        9.0083899373        9.8824333252
  H         9.2740360467       12.5436656955        8.9149140152
  H         7.6672763093       11.5549762261        8.9916282292
  H         8.3689129457       12.4934841764       10.4151348510
  H        10.4706167199        4.3149985219        8.2067026331
  H        11.4666387458        5.2052964395        9.2878451885
  H        12.4115949040        9.0713263509       11.8552810613
  H        12.0155698715       11.2530557884        9.2177408813
  C        14.1877854165       10.1608457017        5.0573662608
  H        19.9909657596       10.1157432448        7.2989578768
  H         9.0776220857        7.1976243366        6.9639813416
  H        14.8723378212        9.7533583835        4.1858524675
  H        13.1006441005        9.9283163523        4.8030294758
  H        14.2625305719       11.3275106592        5.1619406023
  H        10.0406196118       10.8471092553       10.6409566124
      57
 i =     1384, time =      692.000, E =      -287.9387975008
  C        16.9621467852       10.2546967241        5.6628912293
  C        16.1590097837        9.6127203221        6.5796838617
  C        16.7023325896        9.2324814552        7.8339084609
  C        18.1077842118        9.2544551274        8.0411460756
  C        18.8991207649        9.9246082342        7.0958966192
  C        18.3672652356       10.4036177450        5.8805157508
  C        15.8512900151        9.0593049761        8.9859289886
  C        14.5235456755        9.4367075018        8.9182090331
  C        13.9072180058       10.0507146770        7.6244164276
  C        14.6150168511        9.4822099353        6.3834316370
  C        13.7002816113        9.2379346765        9.9791317279
  C        12.2093308914        9.1815262230        9.9233067952
  C        11.7310087240       10.2227008180        8.8904993662
  C        12.4511959969        9.7990816801        7.5786897974
  C        11.7251779334        7.7567901144        9.5453935211
  C        10.3584590871        7.5510343500        8.9276069232
  C         9.8409722047        8.6606449743        8.2919998119
  C        10.2277480325       10.1328904900        8.7004240867
  N         9.3534205426       10.6034522276        9.8696498449
  C         8.5818926038       11.9020153968        9.5132209216
  O        11.6825805155        9.4638388853       11.2573917748
  O        12.4793106115        6.7773151893        9.7951369727
  C        10.3051548556        6.3506850947        8.1412340859
  O         9.4121798989        6.2388711149        7.1905713528
  O         8.9373968352        8.7100322092        7.3773332540
  O        14.0911748935        8.8563133397       11.1547771876
  O        14.1656637550        8.0900519117        6.3772524979
  O        16.3639413312        8.4791004572       10.0866305947
  O        18.7164836484        8.7141318656        9.1107852557
  N        10.7114584501        5.1658580536        8.6663274454
  C         8.4829956309        9.6032575576       10.6378575753
  H        16.5227719479       10.7207446383        4.8157551642
  H        19.0658274102       11.0026566788        5.1868132029
  H         9.7814342385       10.6503355171        7.8754633233
  H        14.6425459865        7.5820183817        5.7299951864
  H        14.1734090776       11.1582072266        7.6337188178
  H        12.0528761895       10.4357639555        6.8332186948
  H        12.2141338462        8.7355186022        7.3678788189
  H        17.9780104551        8.3413459678        9.7591775320
  H        15.6119259548        8.4417362884       10.7493557723
  H         9.1938384092        9.0732906604       11.2767342783
  H         7.6917980041       10.2322648250       11.1038077671
  H         7.9721530564        8.9997332005        9.8821998843
  H         9.2653895881       12.5449140322        8.9177378395
  H         7.6651107696       11.5427571923        8.9939522111
  H         8.3693971530       12.4902896671       10.4183966307
  H        10.4689519369        4.3119016580        8.1969222810
  H        11.4785738158        5.1963981588        9.2983444884
  H        12.4123771873        9.0708091629       11.8581124111
  H        12.0169868683       11.2490136611        9.2233950608
  C        14.1862553983       10.1634442092        5.0547759147
  H        19.9914854066       10.1169671957        7.2919888080
  H         9.0676628666        7.2026386594        6.9692246390
  H        14.8739504203        9.7560650880        4.1900768351
  H        13.1075529557        9.9273804803        4.8084296348
  H        14.2552378234       11.3350662436        5.1542081761
  H        10.0435282087       10.8459051261       10.6417434670
      57
 i =     1385, time =      692.500, E =      -287.9427626592
  C        16.9616230296       10.2567526235        5.6611138075
  C        16.1592536835        9.6131763477        6.5750106277
  C        16.7018074732        9.2323938362        7.8386597281
  C        18.1104141724        9.2537436948        8.0395827060
  C        18.9001994111        9.9219137139        7.0950448443
  C        18.3661802364       10.4043661256        5.8771592152
  C        15.8505820259        9.0579497244        8.9850101768
  C        14.5222972169        9.4339966887        8.9174328267
  C        13.9105499597       10.0542865286        7.6251101076
  C        14.6138902937        9.4804842599        6.3850458871
  C        13.6969292609        9.2432968856        9.9796733327
  C        12.2077085943        9.1818506340        9.9236824796
  C        11.7267869680       10.2263954231        8.8889398818
  C        12.4500504107        9.7963468433        7.5789376831
  C        11.7263066994        7.7587585691        9.5437565211
  C        10.3600433159        7.5483644274        8.9261932096
  C         9.8430869791        8.6616020335        8.2910616927
  C        10.2251284780       10.1308610452        8.7024934093
  N         9.3541606561       10.6064394993        9.8702014742
  C         8.5814162177       11.9033314423        9.5140980924
  O        11.6824484008        9.4610368055       11.2587642600
  O        12.4790004551        6.7739341051        9.7964539857
  C        10.3092731219        6.3505127212        8.1419375963
  O         9.4112691511        6.2379682441        7.1927948957
  O         8.9408528561        8.7109182439        7.3757336675
  O        14.0871574304        8.8548008402       11.1547665208
  O        14.1688156203        8.0909664137        6.3773802041
  O        16.3666232746        8.4807637722       10.0844228589
  O        18.7141546910        8.7126568602        9.1103880746
  N        10.7101364858        5.1660108852        8.6636310592
  C         8.4830616729        9.6074802410       10.6375341892
  H        16.5213115746       10.7146777583        4.8080670332
  H        19.0689992308       10.9994865621        5.1848988475
  H         9.7940812187       10.6476329088        7.8817079612
  H        14.6463832152        7.5782423097        5.7193712720
  H        14.1695536660       11.1518313237        7.6313405048
  H        12.0568064018       10.4461550715        6.8300561341
  H        12.2199618186        8.7356549236        7.3710509979
  H        17.9784888856        8.3415391989        9.7683036715
  H        15.6115795750        8.4326924372       10.7633749919
  H         9.1864225708        9.0717558349       11.2828389359
  H         7.7020740301       10.2301117814       11.1046279612
  H         7.9755601731        8.9901007113        9.8824631232
  H         9.2554039276       12.5450077015        8.9202718353
  H         7.6641871087       11.5320648095        8.9964591247
  H         8.3693182538       12.4859248464       10.4218385924
  H        10.4671562552        4.3077785668        8.1859726275
  H        11.4930721081        5.1877985090        9.3111063024
  H        12.4118348752        9.0715647144       11.8590922442
  H        12.0185675137       11.2438052420        9.2286068476
  C        14.1847420799       10.1662196710        5.0520226503
  H        19.9892133732       10.1169621385        7.2849793535
  H         9.0574366393        7.2074192191        6.9753699181
  H        14.8720722809        9.7610937723        4.1977731892
  H        13.1171306297        9.9266688831        4.8143535282
  H        14.2481666399       11.3375957424        5.1454140928
  H        10.0454577187       10.8446367692       10.6403077767
      57
 i =     1386, time =      693.000, E =      -287.9467140270
  C        16.9613794475       10.2587919960        5.6593005441
  C        16.1592968532        9.6137065764        6.5705149908
  C        16.7013368318        9.2322696494        7.8434634707
  C        18.1130427551        9.2530378418        8.0379815672
  C        18.9015597411        9.9193536336        7.0939286628
  C        18.3651825385       10.4052244769        5.8739552551
  C        15.8498950869        9.0564924692        8.9839131653
  C        14.5209978247        9.4314900034        8.9162540937
  C        13.9143422132       10.0578889581        7.6259537770
  C        14.6128396761        9.4787500185        6.3864946890
  C        13.6935255217        9.2482723057        9.9808825811
  C        12.2058128149        9.1824532296        9.9240409982
  C        11.7225723286       10.2300418069        8.8875203962
  C        12.4486616366        9.7937392965        7.5793386843
  C        11.7275374081        7.7603180822        9.5423006895
  C        10.3619060534        7.5456333507        8.9249051513
  C         9.8450598175        8.6631980073        8.2898829864
  C        10.2224188802       10.1283927584        8.7046280998
  N         9.3550729300       10.6096667075        9.8711193533
  C         8.5810083861       11.9044677077        9.5149719280
  O        11.6823826243        9.4581703604       11.2601011016
  O        12.4785290959        6.7707584838        9.7977519712
  C        10.3132672797        6.3500835120        8.1426620123
  O         9.4102116523        6.2370411921        7.1950331782
  O         8.9444213524        8.7116313778        7.3741423261
  O        14.0832857882        8.8533091137       11.1546809500
  O        14.1720383128        8.0919177354        6.3775614925
  O        16.3693102230        8.4824205146       10.0821982963
  O        18.7116460512        8.7110953671        9.1102052746
  N        10.7088608653        5.1662854814        8.6608098014
  C         8.4830618251        9.6118294801       10.6369475618
  H        16.5194076425       10.7088667046        4.7984633113
  H        19.0688560722       10.9938138804        5.1852662983
  H         9.8071111653       10.6469565872        7.8854264868
  H        14.6511571686        7.5742177876        5.7077780083
  H        14.1645877134       11.1438674067        7.6290945079
  H        12.0592394272       10.4570484611        6.8241003521
  H        12.2263052720        8.7369893486        7.3736972621
  H        17.9824278596        8.3438161301        9.7740314887
  H        15.6102270025        8.4243186570       10.7783870806
  H         9.1778077167        9.0697780707       11.2893479082
  H         7.7133212486       10.2270007362       11.1065530147
  H         7.9793295247        8.9799292100        9.8834881297
  H         9.2444622478       12.5442307743        8.9222135360
  H         7.6646624059       11.5231393807        8.9992493678
  H         8.3686244545       12.4804786447       10.4254672058
  H        10.4654003036        4.3033553110        8.1742599328
  H        11.5082582269        5.1796166128        9.3245275480
  H        12.4100776963        9.0735111130       11.8582616876
  H        12.0202917962       11.2377825363        9.2333400074
  C        14.1832887045       10.1691676638        5.0491724472
  H        19.9844005164       10.1157203427        7.2780556197
  H         9.0472282087        7.2116360052        6.9824713512
  H        14.8668972491        9.7682823982        4.2085535710
  H        13.1286021866        9.9260336980        4.8205211058
  H        14.2414059988       11.3351077884        5.1356950061
  H        10.0464656963       10.8433716476       10.6367537155
      57
 i =     1387, time =      693.500, E =      -287.9498234701
  C        16.9614018816       10.2608246474        5.6574178767
  C        16.1591446035        9.6142951381        6.5662574613
  C        16.7009333939        9.2321321963        7.8482378099
  C        18.1156325332        9.2523235874        8.0363651987
  C        18.9031630099        9.9169366209        7.0925087804
  C        18.3642742953       10.4061693110        5.8709368008
  C        15.8492206321        9.0549303825        8.9826658929
  C        14.5196361540        9.4291937612        8.9146929473
  C        13.9185373258       10.0614375655        7.6269456582
  C        14.6118819748        9.4770362703        6.3877521183
  C        13.6900940900        9.2528516148        9.9827382984
  C        12.2036435372        9.1833435699        9.9243785483
  C        11.7183779082       10.2335815480        8.8862528640
  C        12.4470385592        9.7913594203        7.5798472768
  C        11.7288747919        7.7614317033        9.5410326686
  C        10.3640767383        7.5428972924        8.9237306262
  C         9.8468849621        8.6653926194        8.2884871680
  C        10.2196506875       10.1254889891        8.7068566657
  N         9.3561474793       10.6131114757        9.8723881659
  C         8.5806273305       11.9053818381        9.5158625549
  O        11.6823600798        9.4552491000       11.2613925334
  O        12.4778927151        6.7678058912        9.7990323945
  C        10.3170870735        6.3493856272        8.1433943367
  O         9.4090118459        6.2361150582        7.1972828922
  O         8.9480996829        8.7121731729        7.3725467422
  O        14.0795647182        8.8518360088       11.1545233363
  O        14.1753720812        8.0928536305        6.3777421832
  O        16.3719584086        8.4840625404       10.0800142285
  O        18.7089796733        8.7094503149        9.1102354791
  N        10.7077456805        5.1666043184        8.6579446647
  C         8.4830367585        9.6162331377       10.6360724361
  H        16.5172151226       10.7032100059        4.7872178940
  H        19.0655287817       10.9858092045        5.1877296921
  H         9.8201443194       10.6485906872        7.8861863826
  H        14.6562054465        7.5706980478        5.6961342240
  H        14.1587615280       11.1351163649        7.6270177866
  H        12.0604671608       10.4677683413        6.8159943012
  H        12.2330021477        8.7391699819        7.3756980116
  H        17.9896108717        8.3481613029        9.7762889516
  H        15.6084609781        8.4168229693       10.7934732746
  H         9.1680531261        9.0675271856       11.2961094076
  H         7.7248770908       10.2233979371       11.1098117944
  H         7.9835748629        8.9696080568        9.8855010694
  H         9.2329467605       12.5429220658        8.9232531989
  H         7.6665871439       11.5161028813        9.0023853389
  H         8.3672739660       12.4740368361       10.4293083248
  H        10.4638548689        4.2993545118        8.1621627087
  H        11.5225082890        5.1719693207        9.3372046844
  H        12.4073279097        9.0765019409       11.8557975092
  H        12.0221598397       11.2313303659        9.2376115481
  C        14.1819296814       10.1722901761        5.0462930017
  H        19.9774890274       10.1132796779        7.2713274462
  H         9.0372570392        7.2150252117        6.9905847535
  H        14.8587957160        9.7773802710        4.2218626280
  H        13.1410613537        9.9252764700        4.8266598971
  H        14.2350131934       11.3278866425        5.1251728997
  H        10.0467317178       10.8422128716       10.6313238995
      57
 i =     1388, time =      694.000, E =      -287.9515462456
  C        16.9616695699       10.2628682228        5.6554202134
  C        16.1588034408        9.6149302125        6.5622814678
  C        16.7006111374        9.2320039812        7.8529151017
  C        18.1181543077        9.2515878399        8.0347472714
  C        18.9049586251        9.9146579594        7.0907456252
  C        18.3634407122       10.4071699560        5.8681384341
  C        15.8485464527        9.0532547248        8.9812964584
  C        14.5181956683        9.4271062647        8.9127712615
  C        13.9230838579       10.0648476479        7.6280848026
  C        14.6110315151        9.4753674597        6.3887981646
  C        13.6866509271        9.2570404805        9.9852150936
  C        12.2011968407        9.1845306244        9.9246934481
  C        11.7142037224       10.2369634721        8.8851432302
  C        12.4451861257        9.7893088705        7.5804149103
  C        11.7303237248        7.7620712672        9.5399543643
  C        10.3665863214        7.5402065318        8.9226528200
  C         9.8485657940        8.6681464947        8.2868956436
  C        10.2168374653       10.1221627532        8.7091915853
  N         9.3573686483       10.6167577729        9.8739854053
  C         8.5802367841       11.9060364306        9.5167984338
  O        11.6823498660        9.4522782289       11.2626262685
  O        12.4770891905        6.7650835418        9.8003009238
  C        10.3206954247        6.3484090419        8.1441240047
  O         9.4076703678        6.2352087412        7.1995485662
  O         8.9518925573        8.7125469649        7.3709291481
  O        14.0759882268        8.8503748067       11.1542988395
  O        14.1788606174        8.0937282994        6.3778724083
  O        16.3745343677        8.4856866620       10.0779176586
  O        18.7061845358        8.7077276544        9.1104651789
  N        10.7068822378        5.1668910927        8.6550915352
  C         8.4830313490        9.6206313857       10.6348852664
  H        16.5149440331       10.6975398842        4.7746858829
  H        19.0593060968       10.9757533273        5.1919543564
  H         9.8329671850       10.6526534739        7.8838274625
  H        14.6609445719        7.5683586267        5.6852618257
  H        14.1523442673       11.1264960050        7.6251375904
  H        12.0608079222       10.4776292986        6.8064251584
  H        12.2398972723        8.7417868236        7.3769410036
  H        17.9996596523        8.3544509809        9.7752222858
  H        15.6067992563        8.4104001677       10.8078019578
  H         9.1572148446        9.0651658596       11.3029868558
  H         7.7360806498       10.2197881992       11.1146535861
  H         7.9883854490        8.9594790964        9.8886767468
  H         9.2212278900       12.5414434197        8.9230843080
  H         7.6699139417       11.5109941361        9.0058844927
  H         8.3652312968       12.4666796638       10.4333960685
  H        10.4626787278        4.2964389352        8.1500191402
  H        11.5345379625        5.1649753624        9.3480098178
  H        12.4039113604        9.0803382178       11.8519891901
  H        12.0241849544       11.2248509448        9.2414694408
  C        14.1806898457       10.1755896939        5.0434599491
  H        19.9690870833       10.1097112073        7.2649023847
  H         9.0276971692        7.2173784556        6.9997574420
  H        14.8483077844        9.7880440898        4.2369682368
  H        13.1535083215        9.9241562250        4.8325052005
  H        14.2290309404       11.3164560800        5.1139679918
  H        10.0465433502       10.8412997293       10.6243797238
      57
 i =     1389, time =      694.500, E =      -287.9515972694
  C        16.9621549527       10.2649267326        5.6532721069
  C        16.1582839237        9.6155986418        6.5586507325
  C        16.7003879972        9.2319076667        7.8573986699
  C        18.1205638312        9.2508252204        8.0331478293
  C        18.9068696248        9.9125216125        7.0886154005
  C        18.3626572874       10.4081791971        5.8656236946
  C        15.8478626020        9.0514671455        8.9798438398
  C        14.5166688565        9.4252380475        8.9105289329
  C        13.9278972381       10.0680064801        7.6293610963
  C        14.6103081375        9.4737793119        6.3896085752
  C        13.6832356479        9.2608184767        9.9882634055
  C        12.1984871261        9.1860124505        9.9249828809
  C        11.7100762806       10.2401136995        8.8842030705
  C        12.4431234804        9.7877022608        7.5809902192
  C        11.7318760948        7.7622103851        9.5390736585
  C        10.3694448761        7.5376294324        8.9216603577
  C         9.8500981134        8.6713979011        8.2851417903
  C        10.2140004159       10.1184690127        8.7116040430
  N         9.3587048270       10.6205629588        9.8758684814
  C         8.5798124977       11.9063952944        9.5178057451
  O        11.6823137871        9.4492858318       11.2637762917
  O        12.4761247438        6.7626145601        9.8015552985
  C        10.3240342411        6.3471552579        8.1448363107
  O         9.4061962084        6.2343429300        7.2018214663
  O         8.9557773874        8.7127537184        7.3692818848
  O        14.0725732772        8.8489287165       11.1540164192
  O        14.1825162920        8.0944980679        6.3779100760
  O        16.3769925950        8.4872819665       10.0759629837
  O        18.7033218042        8.7059528121        9.1108652819
  N        10.7063466100        5.1670736396        8.6523075659
  C         8.4830898547        9.6249409498       10.6333774885
  H        16.5128583989       10.6916994250        4.7613766797
  H        19.0506919246       10.9641267635        5.1974164718
  H         9.8454199934       10.6590360891        7.8785157414
  H        14.6648765916        7.5677614362        5.6759106319
  H        14.1456647310       11.1190645752        7.6234880874
  H        12.0605638646       10.4859079495        6.7961378397
  H        12.2467887504        8.7443866254        7.3773147671
  H        18.0119297929        8.3623921060        9.7712237280
  H        15.6056798475        8.4052788735       10.8205337584
  H         9.1454480510        9.0628652486       11.3098024562
  H         7.7462252224       10.2166610464       11.1212761307
  H         7.9937761100        8.9499175523        9.8931011909
  H         9.2097410818       12.5401617189        8.9214303096
  H         7.6744689927       11.5078193513        9.0096864802
  H         8.3624856102       12.4585451336       10.4377302851
  H        10.4620163508        4.2951829931        8.1382098664
  H        11.5433129071        5.1587998721        9.3560136091
  H        12.4002815794        9.0847429056       11.8472567312
  H        12.0263685889       11.2187973875        9.2449467842
  C        14.1795894441       10.1790362537        5.0407834843
  H        19.9600231894       10.1051452517        7.2589424877
  H         9.0187644729        7.2185180994        7.0099441224
  H        14.8362492789        9.7997331574        4.2528107641
  H        13.1648045679        9.9224128831        4.8377606134
  H        14.2235421196       11.3016973594        5.1023015487
  H        10.0462881389       10.8408116722       10.6164481732
      57
 i =     1390, time =      695.000, E =      -287.9499361461
  C        16.9628275295       10.2670101044        5.6509316922
  C        16.1575978979        9.6162929090        6.5554047348
  C        16.7002813075        9.2318642718        7.8616147441
  C        18.1228299170        9.2500303068        8.0315758733
  C        18.9088150711        9.9105159749        7.0860933187
  C        18.3618807799       10.4091444108        5.8634539229
  C        15.8471544144        9.0495628035        8.9783417377
  C        14.5150432306        9.4235886752        8.9080034971
  C        13.9329104745       10.0708188454        7.6307670072
  C        14.6097273484        9.4723007132        6.3901671162
  C        13.6798734489        9.2641852292        9.9918355719
  C        12.1955216545        9.1877878638        9.9252466060
  C        11.7060042831       10.2429756310        8.8834378449
  C        12.4408654474        9.7866351631        7.5815287692
  C        11.7335267734        7.7618332699        9.5383923517
  C        10.3726679631        7.5352215996        8.9207351950
  C         9.8514875409        8.6750912827        8.2832534332
  C        10.2111400017       10.1144703434        8.7140501198
  N         9.3601227393       10.6244972996        9.8779929942
  C         8.5793411700       11.9064348842        9.5189154402
  O        11.6822077766        9.4462901490       11.2648177235
  O        12.4750054421        6.7604078545        9.8027986891
  C        10.3270635743        6.3456281663        8.1455214393
  O         9.4045934005        6.2335300488        7.2041023479
  O         8.9597449036        8.7127966076        7.3675907899
  O        14.0693206880        8.8474949077       11.1536861970
  O        14.1863555025        8.0951334546        6.3778254651
  O        16.3793042421        8.4888437924       10.0741877841
  O        18.7004565544        8.7041531982        9.1113906009
  N        10.7061907550        5.1670918282        8.6496223515
  C         8.4832498120        9.6291089868       10.6315476373
  H        16.5112260550       10.6855068532        4.7477776389
  H        19.0403475279       10.9515028910        5.2034445630
  H         9.8575146902       10.6674403161        7.8707156107
  H        14.6676699564        7.5692888592        5.6685877759
  H        14.1390192020       11.1138286908        7.6220883089
  H        12.0600014994       10.4920073307        6.7857799589
  H        12.2535130636        8.7465462307        7.3767339514
  H        18.0255813564        8.3715740842        9.7649664892
  H        15.6054407018        8.4016342922       10.8310071471
  H         9.1328983654        9.0607727353       11.3164193840
  H         7.7547528566       10.2144130616       11.1298287002
  H         7.9997319577        8.9412064097        9.8987920212
  H         9.1988229291       12.5393950567        8.9180830511
  H         7.6799858759       11.5064890265        9.0136906042
  H         8.3590327760       12.4497502114       10.4423144476
  H        10.4619735318        4.2959928802        8.1270016238
  H        11.5481731737        5.1535564658        9.3606033401
  H        12.3969621530        9.0894161262       11.8420852426
  H        12.0287126849       11.2135711132        9.2480940916
  C        14.1786222692       10.1825981626        5.0383750153
  H        19.9512146636       10.0997281785        7.2535863884
  H         9.0106075787        7.2183288825        7.0211016076
  H        14.8235986764        9.8118231265        4.2681749814
  H        13.1739166360        9.9197831050        4.8421838873
  H        14.2186002082       11.2847582845        5.0903744386
  H        10.0464289331       10.8409461284       10.6081200774
      57
 i =     1391, time =      695.500, E =      -287.9470833401
  C        16.9636446912       10.2690953676        5.6483957929
  C        16.1567699669        9.6169991855        6.5526169977
  C        16.7003087128        9.2318936316        7.8654385530
  C        18.1248948222        9.2492110657        8.0300582816
  C        18.9106828538        9.9086516217        7.0831977808
  C        18.3610654198       10.4099927696        5.8617255230
  C        15.8464153439        9.0475644115        8.9768427454
  C        14.5133312742        9.4221767715        8.9052723134
  C        13.9379898530       10.0731672975        7.6322733087
  C        14.6093106431        9.4709794604        6.3904548965
  C        13.6766336649        9.2670988233        9.9958270638
  C        12.1923518438        9.1898264054        9.9254822941
  C        11.7020516917       10.2454617557        8.8828618028
  C        12.4384613065        9.7861968905        7.5819857328
  C        11.7352455795        7.7609394742        9.5379192171
  C        10.3762178093        7.5330664637        8.9198711230
  C         9.8527252708        8.6791153477        8.2812842336
  C        10.2082903038       10.1103025396        8.7164341029
  N         9.3615655761       10.6284762437        9.8802796683
  C         8.5788308297       11.9061458055        9.5201404646
  O        11.6819865792        9.4433510413       11.2657106524
  O        12.4737560604        6.7584981407        9.8040173704
  C        10.3297098601        6.3438602349        8.1461613235
  O         9.4028884104        6.2327883946        7.2063631010
  O         8.9637293413        8.7126798216        7.3658656767
  O        14.0662731090        8.8460903152       11.1533244763
  O        14.1903305285        8.0956086424        6.3776035924
  O        16.3814155217        8.4903491929       10.0726449459
  O        18.6977086874        8.7023896551        9.1119701043
  N        10.7064491259        5.1668999631        8.6470880455
  C         8.4835336081        9.6330447768       10.6294362710
  H        16.5103223512       10.6788874354        4.7345467007
  H        19.0292419461       10.9387415736        5.2091413434
  H         9.8691755861       10.6772803126        7.8612440066
  H        14.6691156883        7.5731101813        5.6636703724
  H        14.1327591143       11.1117120199        7.6209680212
  H        12.0593439483       10.4953808135        6.7760435236
  H        12.2598377302        8.7478849917        7.3751567464
  H        18.0393376370        8.3813181420        9.7575148412
  H        15.6063404790        8.3996459521       10.8385600858
  H         9.1199223696        9.0590423522       11.3226328670
  H         7.7611694166       10.2133342994       11.1402228899
  H         8.0061031118        8.9336782536        9.9055971212
  H         9.1888692866       12.5393891444        8.9129910424
  H         7.6860229475       11.5068514999        9.0176906138
  H         8.3549346720       12.4405411170       10.4470729711
  H        10.4626173816        4.2990820601        8.1167342886
  H        11.5486964626        5.1493859282        9.3613640681
  H        12.3945617903        9.0939815553       11.8370654891
  H        12.0311694966       11.2095822176        9.2509108636
  C        14.1777675410       10.1861749637        5.0363837124
  H        19.9437424245       10.0936993194        7.2490346377
  H         9.0034516464        7.2167517193        7.0329970709
  H        14.8116585592        9.8234285894        4.2814913489
  H        13.1798819862        9.9160807740        4.8455290438
  H        14.2143137110       11.2673255854        5.0785663224
  H        10.0474619217       10.8419009293       10.6001445910
      57
 i =     1392, time =      696.000, E =      -287.9439130737
  C        16.9645796211       10.2712008847        5.6456161378
  C        16.1558106415        9.6177229410        6.5502824796
  C        16.7004849154        9.2320131692        7.8688443081
  C        18.1267547160        9.2483596436        8.0285834372
  C        18.9124089636        9.9068922759        7.0798953420
  C        18.3601392737       10.4106691973        5.8604921938
  C        15.8456214882        9.0454526764        8.9753612467
  C        14.5115109363        9.4209830479        8.9023572374
  C        13.9431215438       10.0750206051        7.6338814286
  C        14.6090662743        9.4698306163        6.3904673542
  C        13.6735078006        9.2695921122       10.0002129246
  C        12.1889628096        9.1921365297        9.9256947951
  C        11.6981918765       10.2475560868        8.8824736532
  C        12.4359098946        9.7864335113        7.5823354077
  C        11.7370386607        7.7595237139        9.5376481795
  C        10.3801266898        7.5311895367        8.9190401279
  C         9.8538343066        8.6834429537        8.2792431829
  C        10.2054193970       10.1060210510        8.7187053101
  N         9.3630094459       10.6325057231        9.8826988985
  C         8.5782938903       11.9055320786        9.5215142087
  O        11.6816029931        9.4404596461       11.2664396650
  O        12.4723771074        6.7568692204        9.8052254568
  C        10.3319696123        6.3418541665        8.1467554793
  O         9.4010710525        6.2321132279        7.2086280310
  O         8.9677536106        8.7124077192        7.3640792620
  O        14.0633998658        8.8446996179       11.1529411278
  O        14.1944704714        8.0959231942        6.3772404736
  O        16.3833291993        8.4918095723       10.0713411638
  O        18.6951478440        8.7006895456        9.1125282763
  N        10.7071391463        5.1664673293        8.6446854801
  C         8.4839517879        9.6367724350       10.6270584076
  H        16.5103584900       10.6716594779        4.7219836143
  H        19.0182063641       10.9264776501        5.2136558123
  H         9.8806267852       10.6880696302        7.8508634316
  H        14.6692185470        7.5792566416        5.6611495569
  H        14.1270269826       11.1132595429        7.6201224352
  H        12.0587413888       10.4957409223        6.7672715922
  H        12.2657107452        8.7481852194        7.3725605899
  H        18.0520094083        8.3910457368        9.7500513582
  H        15.6085712257        8.3993775080       10.8428862705
  H         9.1066221871        9.0577588702       11.3284110244
  H         7.7653790689       10.2135012120       11.1524307244
  H         8.0128284815        8.9274031512        9.9134169658
  H         9.1799216227       12.5402666158        8.9061434471
  H         7.6921930481       11.5086773863        9.0215302659
  H         8.3501850608       12.4309640456       10.4520178853
  H        10.4639776472        4.3045045948        8.1074078705
  H        11.5448112367        5.1462708144        9.3581934141
  H        12.3935964946        9.0981922681       11.8326420441
  H        12.0337181210       11.2070392609        9.2534429020
  C        14.1769559945       10.1897232904        5.0349022364
  H        19.9384354555       10.0871645060        7.2453500566
  H         8.9973075379        7.2137668934        7.0456272736
  H        14.8014798999        9.8339091800        4.2915089589
  H        13.1822323104        9.9111295791        4.8477125164
  H        14.2106701668       11.2509274400        5.0669874236
  H        10.0498714522       10.8438668266       10.5930591886
      57
 i =     1393, time =      696.500, E =      -287.9418011230
  C        16.9655856657       10.2732912068        5.6426166749
  C        16.1547534467        9.6184569058        6.5484441264
  C        16.7008189811        9.2322361345        7.8717335021
  C        18.1283664429        9.2474888229        8.0271711163
  C        18.9139039568        9.9052419805        7.0762328410
  C        18.3590501602       10.4111050749        5.8598351463
  C        15.8447660958        9.0432573223        8.9739394964
  C        14.5096041537        9.4200144820        8.8993469110
  C        13.9481835729       10.0763360130        7.6355553715
  C        14.6090077786        9.4688951372        6.3902010920
  C        13.6705551166        9.2716401340       10.0048690086
  C        12.1854165498        9.1946734483        9.9258851207
  C        11.6944873933       10.2492036436        8.8822833041
  C        12.4332674598        9.7873641039        7.5825506658
  C        11.7388704887        7.7576166894        9.5375796840
  C        10.3843343734        7.5296538713        8.9182333662
  C         9.8548144211        8.6879507126        8.2771825657
  C        10.2025621778       10.1017824731        8.7207599026
  N         9.3644033032       10.6365038551        9.8851731498
  C         8.5777683499       11.9046239265        9.5230324297
  O        11.6810231863        9.4376691495       11.2669775158
  O        12.4709009867        6.7555404156        9.8064097394
  C        10.3337921243        6.3396622275        8.1472915743
  O         9.3991709461        6.2315101962        7.2108727051
  O         8.9717491696        8.7119900612        7.3622459229
  O        14.0607351464        8.8433391378       11.1525556274
  O        14.1987020109        8.0960802377        6.3767528472
  O        16.3850080647        8.4932051164       10.0703078907
  O        18.6929092764        8.6991217062        9.1129666041
  N        10.7082504025        5.1657879453        8.6424396497
  C         8.4844897034        9.6402533081       10.6244991268
  H        16.5115056213       10.6638456085        4.7105965695
  H        19.0083332201       10.9156152959        5.2160231344
  H         9.8918204259       10.6990504754        7.8405937589
  H        14.6681230891        7.5874586449        5.6608577895
  H        14.1220255796       11.1186307497        7.6195662665
  H        12.0582995079       10.4929140650        6.7598884863
  H        12.2709801371        8.7473678637        7.3690205114
  H        18.0619936499        8.3999134831        9.7440837291
  H        15.6122381520        8.4008628756       10.8436882153
  H         9.0934249263        9.0570131815       11.3336174557
  H         7.7674022830       10.2148201460       11.1660034910
  H         8.0196520619        8.9225232990        9.9219031864
  H         9.1721103315       12.5420145891        8.8978088068
  H         7.6979233711       11.5116611350        9.0249378339
  H         8.3448935587       12.4212790804       10.4570350765
  H        10.4660207477        4.3120263848        8.0991487925
  H        11.5367512420        5.1442177933        9.3512523755
  H        12.3945207258        9.1017634510       11.8292685722
  H        12.0362469640       11.2061076733        9.2556461437
  C        14.1761179996       10.1930959464        5.0340408102
  H        19.9360843397       10.0803456139        7.2426474539
  H         8.9922936674        7.2094619696        7.0586842246
  H        14.7942182655        9.8424519669        4.2968957364
  H        13.1808028418        9.9049631175        4.8486690132
  H        14.2077256515       11.2375701848        5.0559921037
  H        10.0540104260       10.8469590187       10.5874703968
      57
 i =     1394, time =      697.000, E =      -287.9419528745
  C        16.9666311587       10.2753558621        5.6393935787
  C        16.1536198858        9.6192079033        6.5470998015
  C        16.7013180777        9.2325746275        7.8740692015
  C        18.1297204223        9.2465999726        8.0258172471
  C        18.9151296442        9.9036798403        7.0722190712
  C        18.3577436472       10.4112546116        5.8598000218
  C        15.8438311593        9.0409797548        8.9725894117
  C        14.5076100937        9.4192568393        8.8962881159
  C        13.9531388283       10.0771383791        7.6372808530
  C        14.6091425497        9.4681945227        6.3896575565
  C        13.6677831590        9.2732584872       10.0097345161
  C        12.1817267162        9.1974234348        9.9260589511
  C        11.6909439205       10.2503950919        8.8822953183
  C        12.4305531731        9.7889805466        7.5826176586
  C        11.7407308700        7.7552375389        9.5377081822
  C        10.3888327618        7.5284858607        8.9174289636
  C         9.8556830200        8.6925793700        8.2751219104
  C        10.1997148034       10.0976786185        8.7225355071
  N         9.3657285581       10.6404534557        9.8876718795
  C         8.5772935952       11.9034563492        9.5247015561
  O        11.6802195204        9.4349833476       11.2673183068
  O        12.4693413105        6.7545016212        9.8075753913
  C        10.3351676427        6.3373127321        8.1477691040
  O         9.3971918170        6.2309693399        7.2131089762
  O         8.9757081964        8.7114333085        7.3603553247
  O        14.0582685348        8.8420043634       11.1521824309
  O        14.2030037400        8.0960998634        6.3761663712
  O        16.3864495483        8.4945397458       10.0695497045
  O        18.6910806732        8.6977241100        9.1131994502
  N        10.7097640728        5.1648671342        8.6403273457
  C         8.4851242190        9.6435260737       10.6218250337
  H        16.5138740827       10.6554131401        4.7005984150
  H        19.0004228610       10.9067548237        5.2154793046
  H         9.9028426965       10.7096507345        7.8312392533
  H        14.6661298284        7.5973549064        5.6623427687
  H        14.1177965125       11.1275729353        7.6193017177
  H        12.0580561475       10.4868926739        6.7540508788
  H        12.2756199647        8.7455260134        7.3646250804
  H        18.0679918467        8.4072999283        9.7409268132
  H        15.6174189908        8.4040737440       10.8408909152
  H         9.0805740922        9.0568495821       11.3382327794
  H         7.7675313773       10.2170433616       11.1805227705
  H         8.0263799269        8.9190035246        9.9307530092
  H         9.1653165462       12.5445121399        8.8882891700
  H         7.7027294986       11.5154959950        9.0276942774
  H         8.3391128092       12.4116005369       10.4620693330
  H        10.4686921342        4.3213042195        8.0918435590
  H        11.5249795274        5.1431299005        9.3409097467
  H        12.3975934654        9.1045713569       11.8271661852
  H        12.0386461479       11.2067865061        9.2574813994
  C        14.1751689889       10.1961836674        5.0338475787
  H        19.9371002860       10.0733208663        7.2409289105
  H         8.9883888779        7.2039406919        7.0720262065
  H        14.7905262512        9.8486001601        4.2968853976
  H        13.1758760344        9.8976690595        4.8484449509
  H        14.2054566377       11.2288789310        5.0457224382
  H        10.0601029646       10.8512554396       10.5837031530
      57
 i =     1395, time =      697.500, E =      -287.9448425976
  C        16.9676922565       10.2773897288        5.6359365392
  C        16.1524261690        9.6199903049        6.5462352332
  C        16.7019885087        9.2330408037        7.8758334994
  C        18.1308175554        9.2456901941        8.0245091389
  C        18.9160839310        9.9021794066        7.0678481854
  C        18.3561787898       10.4110912712        5.8604100848
  C        15.8427939659        9.0386109181        8.9713066088
  C        14.5055202458        9.4186904229        8.8932108326
  C        13.9579843969       10.0774883654        7.6390517642
  C        14.6094782205        9.4677455998        6.3888368551
  C        13.6651800577        9.2744708601       10.0147770179
  C        12.1778866011        9.2003877092        9.9262241136
  C        11.6875493128       10.2511372292        8.8825166355
  C        12.4277711349        9.7912618012        7.5825296909
  C        11.7426190552        7.7523961248        9.5380290344
  C        10.3936346427        7.5276990058        8.9166010754
  C         9.8564634705        8.6972979066        8.2730655211
  C        10.1968623013       10.0937741515        8.7239895314
  N         9.3669879408       10.6443650642        9.8901934742
  C         8.5769101813       11.9020648567        9.5265288377
  O        11.6791726678        9.4323846523       11.2674687162
  O        12.4677035980        6.7537344988        9.8087345670
  C        10.3360983340        6.3348247514        8.1481913438
  O         9.3951254113        6.2304723502        7.2153627604
  O         8.9796462958        8.7107399643        7.3583877541
  O        14.0559760367        8.8406832955       11.1518347681
  O        14.2073710697        8.0960120154        6.3755155654
  O        16.3876628669        8.4958255008       10.0690623443
  O        18.6897162441        8.6965141815        9.1131639808
  N        10.7116531978        5.1637194904        8.6383003084
  C         8.4858270184        9.6466627631       10.6190988638
  H        16.5175340753       10.6463278683        4.6920388208
  H        18.9949854477       10.9002425755        5.2114964850
  H         9.9137916079       10.7194221525        7.8234404164
  H        14.6636577153        7.6084955820        5.6649487783
  H        14.1143050149       11.1395260968        7.6193348053
  H        12.0579930402       10.4777581782        6.7497599912
  H        12.2796584406        8.7428883242        7.3594790916
  H        18.0690990884        8.4128269974        9.7415216820
  H        15.6241754200        8.4089601811       10.8345278327
  H         9.0682472401        9.0572912565       11.3422872496
  H         7.7661895381       10.2198374785       11.1955479577
  H         8.0328262997        8.9167246194        9.9396609598
  H         9.1593046736       12.5475625299        8.8779288643
  H         7.7061880422       11.5199028263        9.0296094038
  H         8.3328686561       12.4019825076       10.4670833689
  H        10.4719215228        4.3318950758        8.0852500547
  H        11.5101666420        5.1428611920        9.3277184078
  H        12.4028846184        9.1066154997       11.8263536165
  H        12.0407841857       11.2089725963        9.2588851796
  C        14.1740330607       10.1988930393        5.0343236966
  H        19.9415642963       10.0660704596        7.2401289011
  H         8.9855123803        7.1973252473        7.0855712196
  H        14.7905700972        9.8521996201        4.2912484475
  H        13.1680205590        9.8894030634        4.8471390839
  H        14.2038071201       11.2260663746        5.0362186930
  H        10.0682152661       10.8567892184       10.5818588030
      57
 i =     1396, time =      698.000, E =      -287.9495818504
  C        16.9687401862       10.2793682013        5.6322684973
  C        16.1511969805        9.6208166630        6.5458401525
  C        16.7028288117        9.2336426520        7.8769995242
  C        18.1316531089        9.2447628568        8.0232424809
  C        18.9167875247        9.9007274852        7.0631493868
  C        18.3543526032       10.4106121522        5.8616569743
  C        15.8416390723        9.0361594569        8.9700861829
  C        14.5033427992        9.4182989382        8.8901658045
  C        13.9626886605       10.0774656769        7.6408488452
  C        14.6100208119        9.4675687252        6.3877447025
  C        13.6627480864        9.2752898540       10.0199328213
  C        12.1739144575        9.2035485399        9.9263886283
  C        11.6843164824       10.2514377316        8.8829556469
  C        12.4249446651        9.7941560459        7.5822873491
  C        11.7445204230        7.7491231355        9.5385363877
  C        10.3987204500        7.5273085547        8.9157289675
  C         9.8571730879        8.7020463589        8.2710282088
  C        10.1940132085       10.0901551885        8.7250799445
  N         9.3681906798       10.6482290756        9.8927353756
  C         8.5766592317       11.9004958221        9.5285019705
  O        11.6778820908        9.4298666349       11.2674443008
  O        12.4660047766        6.7532242706        9.8098925858
  C        10.3365808530        6.3322354954        8.1485608278
  O         9.3929759709        6.2299993107        7.2176470251
  O         8.9835550879        8.7099154518        7.3563366202
  O        14.0538490954        8.8393726292       11.1515293744
  O        14.2117651143        8.0958548805        6.3748495488
  O        16.3886525495        8.4970669448       10.0688410095
  O        18.6888433990        8.6954990055        9.1128340294
  N        10.7138601552        5.1623785892        8.6363074483
  C         8.4865617620        9.6497235908       10.6164078935
  H        16.5224837401       10.6366557115        4.6849209864
  H        18.9922393494       10.8962087036        5.2038959787
  H         9.9246403419       10.7279308097        7.8177651005
  H        14.6612506618        7.6202435986        5.6678196494
  H        14.1115126674       11.1536007966        7.6196786122
  H        12.0580390199       10.4657573752        6.7469275730
  H        12.2831148420        8.7398130671        7.3537535322
  H        18.0649797155        8.4163777766        9.7462074630
  H        15.6324693317        8.4154097868       10.8247969565
  H         9.0567056023        9.0583453612       11.3458001056
  H         7.7638693773       10.2228062573       11.2104798910
  H         8.0387406718        8.9155365044        9.9482248195
  H         9.1538355121       12.5508910311        8.8672023530
  H         7.7079228781       11.5246039184        9.0305134333
  H         8.3262297384       12.3925365327       10.4719983503
  H        10.4755942919        4.3431628423        8.0790932238
  H        11.4933860933        5.1432350091        9.3125870962
  H        12.4102227740        9.1079835250       11.8266667010
  H        12.0424836139       11.2124656930        9.2597535377
  C        14.1726662192       10.2011289990        5.0354211439
  H        19.9491968299       10.0585648799        7.2401306082
  H         8.9835673514        7.1898332367        7.0991345947
  H        14.7940289209        9.8533554779        4.2803556817
  H        13.1580592973        9.8804577483        4.8448910748
  H        14.2027155372       11.2297911376        5.0275466444
  H        10.0781617200       10.8634894556       10.5818495871
      57
 i =     1397, time =      698.500, E =      -287.9542324973
  C        16.9697445379       10.2812542612        5.6284389069
  C        16.1499625359        9.6216991074        6.5458990340
  C        16.7038287860        9.2343833406        7.8775453741
  C        18.1322237029        9.2438252564        8.0220169480
  C        18.9172870490        9.8993178898        7.0581793684
  C        18.3523021212       10.4098438826        5.8634887467
  C        15.8403576681        9.0336462847        8.9689179745
  C        14.5010979224        9.4180651329        8.8872154912
  C        13.9672047288       10.0771660754        7.6426441979
  C        14.6107726709        9.4676822920        6.3863942649
  C        13.6604938234        9.2757265267       10.0251194988
  C        12.1698447973        9.2068746892        9.9265612380
  C        11.6812706765       10.2513121862        8.8836186246
  C        12.4221102481        9.7975813229        7.5819018341
  C        11.7464109040        7.7454689904        9.5392208115
  C        10.4040458844        7.5273233195        8.9147961825
  C         9.8578281191        8.7067485944        8.2690291174
  C        10.1911909902       10.0869131279        8.7257752978
  N         9.3693557258       10.6520268407        9.8952990090
  C         8.5765731442       11.8988010475        9.5305926098
  O        11.6763651955        9.4274257312       11.2672708868
  O        12.4642698943        6.7529530602        9.8110517156
  C        10.3366170070        6.3295953982        8.1488795080
  O         9.3907552256        6.2295265706        7.2199676814
  O         8.9874140439        8.7089681721        7.3542036965
  O        14.0518869166        8.8380737484       11.1512850555
  O        14.2161274734        8.0956727194        6.3742267176
  O        16.3894267883        8.4982648067       10.0688732609
  O        18.6884457766        8.6946674466        9.1122310165
  N        10.7162942330        5.1608936284        8.6342853484
  C         8.4872898233        9.6527613151       10.6138509527
  H        16.5286400349       10.6265421208        4.6791553343
  H        18.9920241184       10.8944936544        5.1929361885
  H         9.9352726287       10.7348127364        7.8146488161
  H        14.6595298501        7.6318440507        5.6699596917
  H        14.1093780050       11.1686946840        7.6203476594
  H        12.0580674177       10.4513195316        6.7453363909
  H        12.2860122330        8.7367482993        7.3476726491
  H        18.0560405548        8.4181662342        9.7545565470
  H        15.6421288431        8.4232391608       10.8121204793
  H         9.0462419889        9.0599987050       11.3487932344
  H         7.7610868774       10.2255427316       11.2246510044
  H         8.0438466515        8.9152531873        9.9559954453
  H         9.1486726746       12.5541812869        8.8566578316
  H         7.7076821905       11.5293498820        9.0303015204
  H         8.3192941599       12.3834022636       10.4767125383
  H        10.4795610819        4.3543294087        8.0730532311
  H        11.4761417937        5.1440439040        9.2968083739
  H        12.4192055257        9.1088475006       11.8277672468
  H        12.0435417081       11.2169762691        9.2599631259
  C        14.1710590164       10.2028278518        5.0370411663
  H        19.9593629772       10.0507608415        7.2407560240
  H         8.9824187896        7.1817739702        7.1124697969
  H        14.8001196102        9.8524395562        4.2651655645
  H        13.1469720254        9.8712191353        4.8418768306
  H        14.2021035071       11.2399073068        5.0197722131
  H        10.0895186521       10.8711846541       10.5833914305
      57
 i =     1398, time =      699.000, E =      -287.9567065508
  C        16.9706734368       10.2829984881        5.6245291355
  C        16.1487594706        9.6226471194        6.5463863488
  C        16.7049663075        9.2352586457        7.8774608306
  C        18.1325300490        9.2428896178        8.0208375848
  C        18.9176487467        9.8979512068        7.0530299052
  C        18.3501047051       10.4088430312        5.8658042231
  C        15.8389510589        9.0311081675        8.9677878593
  C        14.4988208031        9.4179695848        8.8844359448
  C        13.9714657120       10.0766937658        7.6443995639
  C        14.6117290076        9.4680986175        6.3848106105
  C        13.6584291003        9.2757941824       10.0302297027
  C        12.1657344880        9.2103154415        9.9267509912
  C        11.6784501784       10.2507868452        8.8845051109
  C        12.4193216946        9.8014205198        7.5813981632
  C        11.7482540585        7.7415127777        9.5400660458
  C        10.4095353828        7.5277419521        8.9137916893
  C         9.8584422989        8.7113074807        8.2670946440
  C        10.1884361777       10.0841424371        8.7260590280
  N         9.3705070559       10.6557256033        9.8978824723
  C         8.5766682388       11.8970367794        9.5327537800
  O        11.6746578528        9.4250646084       11.2669829443
  O        12.4625348031        6.7528973598        9.8122100014
  C        10.3362176987        6.3269693820        8.1491504591
  O         9.3884854522        6.2290283142        7.2223193650
  O         8.9911867873        8.7079120019        7.3520020715
  O        14.0500975722        8.8367940490       11.1511222280
  O        14.2203806926        8.0955104827        6.3737070658
  O        16.3900011429        8.4994156486       10.0691338645
  O        18.6884653492        8.6939940605        9.1114206181
  N        10.7188284413        5.1593277321        8.6321618196
  C         8.4879731180        9.6558112421       10.6115335737
  H        16.5358199259       10.6162220170        4.6745563302
  H        18.9938212848       10.8946675794        5.1793292331
  H         9.9454781482       10.7397956050        7.8143608265
  H        14.6591057098        7.6425048010        5.6703684836
  H        14.1078680605       11.1835918422        7.6213512079
  H        12.0578980591       10.4350918213        6.7446282726
  H        12.2883729462        8.7341842897        7.3415129016
  H        18.0433827963        8.4186798120        9.7654374687
  H        15.6527786869        8.4321739007       10.7972231131
  H         9.0371719130        9.0622123764       11.3512857332
  H         7.7583360353       10.2276722821       11.2373695834
  H         8.0478660489        8.9156708537        9.9625092334
  H         9.1436174759       12.5571068483        8.8468878555
  H         7.7053985437       11.5339311796        9.0289683279
  H         8.3121987392       12.3747534051       10.4811011331
  H        10.4836450120        4.3645289877        8.0668066371
  H        11.4603393481        5.1450628845        9.2820418723
  H        12.4292297541        9.1094345281       11.8291908374
  H        12.0437504362       11.2221383317        9.2593915157
  C        14.1692359828       10.2039712288        5.0390420388
  H        19.9711259912       10.0426345459        7.2417734218
  H         8.9818882604        7.1735634920        7.1252629221
  H        14.8077320740        9.8500194284        4.2471033477
  H        13.1358102763        9.8621426291        4.8383055613
  H        14.2018760985       11.2554004250        5.0129801146
  H        10.1016461193       10.8795982829       10.5860393197
      57
 i =     1399, time =      699.500, E =      -287.9560333104
  C        16.9715125988       10.2845751790        5.6205749634
  C        16.1476065616        9.6236848017        6.5472748265
  C        16.7062295682        9.2362733065        7.8767484335
  C        18.1325838438        9.2419553469        8.0196911993
  C        18.9179554141        9.8966064973        7.0477269310
  C        18.3478252865       10.4076693428        5.8685058912
  C        15.8374055985        9.0285473892        8.9666583757
  C        14.4965167612        9.4179889315        8.8818604339
  C        13.9754678232       10.0761432149        7.6461008979
  C        14.6128955593        9.4688303105        6.3830008283
  C        13.6565309388        9.2755112864       10.0352324689
  C        12.1615829138        9.2138673494        9.9269703559
  C        11.6758493052       10.2498879640        8.8856225205
  C        12.4165958846        9.8056002367        7.5808061326
  C        11.7500377188        7.7372854857        9.5410646739
  C        10.4151859715        7.5285591825        8.9126928265
  C         9.8590392642        8.7156957726        8.2652203797
  C        10.1857519357       10.0818825106        8.7259367090
  N         9.3716904089       10.6593488354        9.9005247629
  C         8.5769424109       11.8952269890        9.5349633504
  O        11.6727773679        9.4227484555       11.2666141405
  O        12.4608124353        6.7530264334        9.8133837355
  C        10.3353983768        6.3243850089        8.1493801823
  O         9.3861548739        6.2284684181        7.2247313809
  O         8.9948945660        8.7067463898        7.3497135807
  O        14.0484623198        8.8355221208       11.1510589794
  O        14.2245178895        8.0954028827        6.3733309785
  O        16.3904120415        8.5005349846       10.0695870147
  O        18.6888183591        8.6934345757        9.1104796582
  N        10.7213595007        5.1577204863        8.6298241847
  C         8.4885894465        9.6589436820       10.6095160324
  H        16.5438823366       10.6058101588        4.6707631220
  H        18.9969004952       10.8961209547        5.1638747233
  H         9.9551607223       10.7428120226        7.8169818090
  H        14.6604559460        7.6517246717        5.6682324699
  H        14.1069362468       11.1973657863        7.6227087807
  H        12.0573018916       10.4176080408        6.7442999529
  H        12.2902599189        8.7325453021        7.3354692442
  H        18.0282886288        8.4185502164        9.7775107323
  H        15.6640124452        8.4420292307       10.7808581364
  H         9.0296427183        9.0649641661       11.3533373795
  H         7.7559943082       10.2289300654       11.2482160990
  H         8.0506259544        8.9166059587        9.9674568388
  H         9.1384383878       12.5594216967        8.8382970764
  H         7.7011685862       11.5382740968        9.0265962690
  H         8.3049792666       12.3666273327       10.4851091904
  H        10.4877396317        4.3730943914        8.0599548586
  H        11.4477844773        5.1460940972        9.2698608002
  H        12.4397655133        9.1099979096       11.8304476228
  H        12.0429219384       11.2276417321        9.2579251024
  C        14.1672120521       10.2046065931        5.0412955390
  H        19.9835923499       10.0340479949        7.2429371629
  H         8.9817533664        7.1655472634        7.1373946459
  H        14.8157718527        9.8467045072        4.2274954834
  H        13.1253880107        9.8535398010        4.8343395479
  H        14.2019231986       11.2748659601        5.0071537409
  H        10.1139996138       10.8885339101       10.5893123698
      57
 i =     1400, time =      700.000, E =      -287.9515621263
  C        16.9722435009       10.2859419625        5.6166547390
  C        16.1465324911        9.6248289223        6.5485279919
  C        16.7075920080        9.2374217893        7.8754199341
  C        18.1323987966        9.2410305772        8.0185744877
  C        18.9182878888        9.8952723399        7.0423467323
  C        18.3455545995       10.4063984227        5.8714612332
  C        15.8357238910        9.0259904189        8.9654964841
  C        14.4942132918        9.4180995554        8.8795454443
  C        13.9791688753       10.0756032950        7.6477176441
  C        14.6142679682        9.4698830619        6.3809888060
  C        13.6547918745        9.2748967431       10.0400531015
  C        12.1574276068        9.2174949507        9.9272310977
  C        11.6734852195       10.2486489269        8.8869663425
  C        12.4139776921        9.8100102733        7.5801699811
  C        11.7517298540        7.7328598576        9.5421995103
  C        10.4209436084        7.5297606814        8.9114872467
  C         9.8596370891        8.7198487042        8.2634168507
  C        10.1831680074       10.0801849906        8.7254259655
  N         9.3729416187       10.6628879416        9.9032415125
  C         8.5773741872       11.8934025782        9.5371765201
  O        11.6707568981        9.4204635008       11.2661996131
  O        12.4591334315        6.7533053776        9.8145805231
  C        10.3341827630        6.3218919070        8.1495735756
  O         9.3837702955        6.2278136459        7.2272116411
  O         8.9985270518        8.7054800126        7.3473398254
  O        14.0469789419        8.8342575860       11.1511153656
  O        14.2285090593        8.0953717969        6.3731220258
  O        16.3907038595        8.5016290718       10.0701804779
  O        18.6894149149        8.6929511079        9.1094952353
  N        10.7237696417        5.1561169629        8.6271834030
  C         8.4891167396        9.6621888862       10.6078653794
  H        16.5525799179       10.5955291829        4.6673764818
  H        19.0004239329       10.8981758288        5.1476221430
  H         9.9641038522       10.7438722778        7.8224329304
  H        14.6638474834        7.6591393160        5.6630681088
  H        14.1065653748       11.2090926397        7.6244279719
  H        12.0560134090       10.3996199028        6.7437508809
  H        12.2917135198        8.7322167039        7.3297874010
  H        18.0122165879        8.4184027983        9.7892843276
  H        15.6751128032        8.4525228360       10.7641493021
  H         9.0238494944        9.0682046016       11.3549784869
  H         7.7543684628       10.2291203408       11.2567558115
  H         8.0519763151        8.9179231461        9.9705514022
  H         9.1330035782       12.5609078958        8.8313128484
  H         7.6952812850       11.5423277561        9.0233739626
  H         8.2977331693       12.3591298587       10.4886476841
  H        10.4917342546        4.3793899640        8.0522182551
  H        11.4402636722        5.1469663671        9.2618366879
  H        12.4501933658        9.1107723184       11.8310500808
  H        12.0408879185       11.2331412355        9.2554759512
  C        14.1650248938       10.2048025815        5.0436581337
  H        19.9957590373       10.0249519233        7.2439864132
  H         8.9817756962        7.1581761262        7.1486435597
  H        14.8231415712        9.8431055828        4.2077915620
  H        13.1164912720        9.8457683032        4.8301656699
  H        14.2021341117       11.2964586034        5.0023484971
  H        10.1259157215       10.8977064264       10.5927011474
      57
 i =     1401, time =      700.500, E =      -287.9467892808
  C        16.9728484069       10.2870510334        5.6128729011
  C        16.1455699554        9.6260895435        6.5500954459
  C        16.7090150628        9.2386888571        7.8735068936
  C        18.1319960332        9.2401290421        8.0174892771
  C        18.9187184525        9.8939413919        7.0369987266
  C        18.3433918552       10.4051127627        5.8745162178
  C        15.8339232069        9.0234784302        8.9642733631
  C        14.4919516912        9.4182760336        8.8775559018
  C        13.9825079914       10.0751524846        7.6492104691
  C        14.6158309013        9.4712506611        6.3788135369
  C        13.6532107341        9.2739764310       10.0445932677
  C        12.1533308437        9.2211401983        9.9275436981
  C        11.6713834456       10.2471133855        8.8885180448
  C        12.4115274166        9.8145177477        7.5795444249
  C        11.7532857020        7.7283414153        9.5434434007
  C        10.4267179982        7.5313178168        8.9101727714
  C         9.8602514149        8.7236839899        8.2617029887
  C        10.1807291646       10.0790927301        8.7245644679
  N         9.3742853062       10.6663145569        9.9060283701
  C         8.5779222376       11.8915960231        9.5393355452
  O        11.6686393556        9.4182117163       11.2657734004
  O        12.4575397962        6.7536923814        9.8158028346
  C        10.3326105063        6.3195512754        8.1497333292
  O         9.3813507264        6.2270356342        7.2297528503
  O         9.0020558132        8.7041292452        7.3448960258
  O        14.0456533014        8.8330066005       11.1513105516
  O        14.2323218398        8.0954204248        6.3730751550
  O        16.3909320975        8.5026982348       10.0708444537
  O        18.6901664025        8.6925138950        9.1085499352
  N        10.7259637424        5.1545564421        8.6241947634
  C         8.4895367871        9.6655419241       10.6066384254
  H        16.5615855736       10.5856615138        4.6639652435
  H        19.0035564758       10.9001601458        5.1317203413
  H         9.9720236406       10.7431216227        7.8304206753
  H        14.6692315656        7.6646502683        5.6548973407
  H        14.1067515200       11.2179749884        7.6264998215
  H        12.0537620829       10.3820095385        6.7423315922
  H        12.2927651601        8.7334846813        7.3247284123
  H        17.9965885803        8.4187746422        9.7993645704
  H        15.6850943793        8.4633108074       10.7485158353
  H         9.0199678703        9.0718574204       11.3562189164
  H         7.7536631699       10.2281496142       11.2626359470
  H         8.0518452091        8.9195555906        9.9716075664
  H         9.1272774452       12.5614135134        8.8263059028
  H         7.6882103303       11.5460696501        9.0195908334
  H         8.2905956306       12.3523956650       10.4916190693
  H        10.4955472064        4.3829586592        8.0434826392
  H        11.4390099297        5.1475567960        9.2590628624
  H        12.4598893885        9.1119510105       11.8305766227
  H        12.0375324805       11.2382936594        9.2520063458
  C        14.1627267347       10.2046451260        5.0459853763
  H        20.0066421589       10.0153789730        7.2446668950
  H         8.9817133632        7.1519354669        7.1587490597
  H        14.8288665310        9.8397802951        4.1893912454
  H        13.1097844167        9.8391714478        4.8259827316
  H        14.2023992987       11.3181567849        4.9986485075
  H        10.1367114071       10.9067842647       10.5957221361
      57
 i =     1402, time =      701.000, E =      -287.9422832805
  C        16.9733177548       10.2878661834        5.6093133914
  C        16.1447433849        9.6274809744        6.5519267358
  C        16.7104638302        9.2400617209        7.8710463310
  C        18.1314016971        9.2392603857        8.0164306861
  C        18.9193076550        9.8925967536        7.0317660906
  C        18.3414124685       10.4038818394        5.8775366985
  C        15.8320179623        9.0210391717        8.9629560047
  C        14.4897615122        9.4184932333        8.8759387588
  C        13.9854458218       10.0748502810        7.6505492685
  C        14.6175721373        9.4729255013        6.3765076045
  C        13.6517756963        9.2727765909       10.0487834822
  C        12.1493354375        9.2247611880        9.9279195692
  C        11.6695519881       10.2453211491        8.8902583480
  C        12.4092900361        9.8190212410        7.5789814642
  C        11.7546673341        7.7238193915        9.5447716434
  C        10.4324454802        7.5332016809        8.9087443497
  C         9.8609004103        8.7271470685        8.2600877107
  C        10.1784673213       10.0786191649        8.7234040945
  N         9.3757440818       10.6696167513        9.9088863646
  C         8.5785341617       11.8898232237        9.5413966171
  O        11.6664540196        9.4159896694       11.2653620578
  O        12.4560663185        6.7541431670        9.8170600666
  C        10.3307219358        6.3174066146        8.1498626743
  O         9.3789002574        6.2261080423        7.2323568875
  O         9.0054718274        8.7027048645        7.3423866923
  O        14.0444838920        8.8317687825       11.1516622527
  O        14.2359633119        8.0955334931        6.3731540965
  O        16.3911606362        8.5037474869       10.0715038192
  O        18.6909990456        8.6920990853        9.1077039746
  N        10.7279186057        5.1530513246        8.6208511273
  C         8.4898407836        9.6689943028       10.6058618671
  H        16.5706082131       10.5764236948        4.6600818483
  H        19.0055956278       10.9014995461        5.1171411793
  H         9.9786731908       10.7408550682        7.8404930383
  H        14.6762781558        7.6684936091        5.6442086851
  H        14.1074969301       11.2234979252        7.6289155438
  H        12.0502948347       10.3655316314        6.7394244287
  H        12.2934507802        8.7365047086        7.3204962674
  H        17.9825069868        8.4200650262        9.8067102181
  H        15.6929085204        8.4741245175       10.7353778235
  H         9.0180850333        9.0758551769       11.3570612867
  H         7.7539559663       10.2260331363       11.2656916107
  H         8.0502646832        8.9215333093        9.9705912594
  H         9.1212693369       12.5608797372        8.8234966082
  H         7.6804992849       11.5495281355        9.0155726002
  H         8.2836615415       12.3465076101       10.4939590579
  H        10.4991789324        4.3836463335        8.0337592570
  H        11.4442714712        5.1478094171        9.2617484666
  H        12.4683773501        9.1136779281       11.8287172722
  H        12.0327831394       11.2428383122        9.2475117937
  C        14.1603589018       10.2042251624        5.0481643001
  H        20.0154799953       10.0053547675        7.2447598461
  H         8.9813484959        7.1472192774        7.1675367258
  H        14.8322278772        9.8371629618        4.1733636697
  H        13.1056881416        9.8339810118        4.8219509595
  H        14.2026190441       11.3382142035        4.9961072958
  H        10.1458640960       10.9155069801       10.5979990385
      57
 i =     1403, time =      701.500, E =      -287.9390911728
  C        16.9736530559       10.2883705275        5.6059870380
  C        16.1440591397        9.6290439958        6.5540047491
  C        16.7119300455        9.2415525248        7.8680322202
  C        18.1306331382        9.2384183450        8.0153720790
  C        18.9201122072        9.8911928355        7.0266297651
  C        18.3396388330       10.4027415627        5.8804585055
  C        15.8299893953        9.0186520473        8.9614893866
  C        14.4876291096        9.4187311966        8.8747061831
  C        13.9879996778       10.0747345894        7.6517303580
  C        14.6195115789        9.4749293086        6.3740604020
  C        13.6504475317        9.2713001549       10.0526367654
  C        12.1454084518        9.2283844276        9.9283773856
  C        11.6679601233       10.2432756338        8.8921964942
  C        12.4072635124        9.8235234385        7.5785153013
  C        11.7558609932        7.7192991027        9.5461836444
  C        10.4381704742        7.5354176752        8.9071724180
  C         9.8616151186        8.7302548230        8.2585483539
  C        10.1763716507       10.0787534126        8.7219869411
  N         9.3773600239       10.6728438343        9.9118636054
  C         8.5791619423       11.8880594849        9.5433611342
  O        11.6641821128        9.4137567636       11.2649779906
  O        12.4547208981        6.7546203706        9.8183870173
  C        10.3285248457        6.3154558895        8.1499650019
  O         9.3763706240        6.2249925618        7.2350741648
  O         9.0088319364        8.7011898419        7.3397679256
  O        14.0434484922        8.8305195854       11.1521945775
  O        14.2395253168        8.0956852515        6.3733017976
  O        16.3914540581        8.5048005530       10.0720984613
  O        18.6918701703        8.6916835853        9.1069829287
  N        10.7297122647        5.1515660614        8.6171323618
  C         8.4900317058        9.6725861993       10.6055299213
  H        16.5795503561       10.5678288544        4.6552524948
  H        19.0060279334       10.9017608144        5.1044320189
  H         9.9839204173       10.7374502260        7.8522355148
  H        14.6845804039        7.6711830881        5.6316485025
  H        14.1088296690       11.2254470215        7.6317085820
  H        12.0453411563       10.3505261993        6.7344711979
  H        12.2938121804        8.7413697191        7.3171849667
  H        17.9705513406        8.4225644644        9.8107186428
  H        15.6976817254        8.4849525594       10.7258250737
  H         9.0182109541        9.0802068458       11.3575022732
  H         7.7552209872       10.2228377482       11.2659369642
  H         8.0473167137        8.9240185222        9.9675616483
  H         9.1149404190       12.5593158420        8.8229508045
  H         7.6725781650       11.5528065715        9.0115841157
  H         8.2768877543       12.3414282031       10.4956595780
  H        10.5027612825        4.3815673859        8.0230371283
  H        11.4554402920        5.1477289762        9.2692859512
  H        12.4754466558        9.1160785539       11.8252386338
  H        12.0265181586       11.2466641920        9.2419372623
  C        14.1579156403       10.2036177646        5.0501451979
  H        20.0218607842        9.9947431925        7.2440828019
  H         8.9805005030        7.1442504541        7.1750222701
  H        14.8327729851        9.8355333101        4.1602454366
  H        13.1043640092        9.8302637350        4.8181313965
  H        14.2027097962       11.3555444754        4.9947274375
  H        10.1531395149       10.9238186132       10.5993021733
      57
 i =     1404, time =      702.000, E =      -287.9377476080
  C        16.9738453297       10.2885335375        5.6029913489
  C        16.1435422086        9.6307781710        6.5562565316
  C        16.7133646935        9.2431325676        7.8645375138
  C        18.1297286922        9.2376212558        8.0143144094
  C        18.9211533082        9.8897196623        7.0217117134
  C        18.3381299914       10.4017501112        5.8831489227
  C        15.8278763216        9.0163611071        8.9598627675
  C        14.4855987691        9.4189650379        8.8739058356
  C        13.9901110418       10.0748336798        7.6527161266
  C        14.6216167423        9.4772302122        6.3715280972
  C        13.6492260622        9.2695865742       10.0560564343
  C        12.1416277427        9.2319346796        9.9289241304
  C        11.6666208498       10.2410312014        8.8942859191
  C        12.4054978803        9.8279240963        7.5781802147
  C        11.7568152873        7.7149134538        9.5476397779
  C        10.4437789239        7.5379138463        8.9054704531
  C         9.8624073574        8.7329377769        8.2571059830
  C        10.1744923985       10.0794740341        8.7204024892
  N         9.3791234986       10.6759522085        9.9149193634
  C         8.5797368385       11.8863237420        9.5451824307
  O        11.6618603252        9.4115370764       11.2646385478
  O        12.4535515998        6.7550726649        9.8197837169
  C        10.3260844881        6.3137484899        8.1500393997
  O         9.3737780968        6.2236874117        7.2378791262
  O         9.0120984675        8.6996072319        7.3370670590
  O        14.0425573205        8.8292686191       11.1529187344
  O        14.2430096959        8.0958403021        6.3734456145
  O        16.3918529275        8.5058501418       10.0725656092
  O        18.6927273686        8.6912634656        9.1064175730
  N        10.7314200002        5.1500901999        8.6131550859
  C         8.4901122966        9.6762440882       10.6056357714
  H        16.5881052526       10.5600999440        4.6492193568
  H        19.0044625206       10.9006083623        5.0943571652
  H         9.9874582053       10.7334860939        7.8647809770
  H        14.6934032394        7.6732421423        5.6183926990
  H        14.1107588996       11.2236916291        7.6348362307
  H        12.0388310966       10.3376214886        6.7272243055
  H        12.2938694663        8.7479429133        7.3149615844
  H        17.9614341408        8.4263929396        9.8109006627
  H        15.6985950560        8.4955445469       10.7209727009
  H         9.0203395623        9.0848064412       11.3574982739
  H         7.7573030501       10.2187924255       11.2634602935
  H         8.0432173844        8.9271928026        9.9627336974
  H         9.1084875858       12.5568386255        8.8246803362
  H         7.6650854257       11.5559075099        9.0079925674
  H         8.2704164024       12.3372658655       10.4966688116
  H        10.5063772350        4.3770836006        8.0117379523
  H        11.4709414217        5.1473639093        9.2802445066
  H        12.4807727563        9.1191724116       11.8200963777
  H        12.0188106584       11.2496104667        9.2354028758
  C        14.1554575695       10.2029015812        5.0518411298
  H        20.0253510011        9.9837215721        7.2424991155
  H         8.9790684368        7.1432443064        7.1810168210
  H        14.8301757281        9.8351362814        4.1507723509
  H        13.1058719215        9.8281444764        4.8146708069
  H        14.2025958548       11.3688352836        4.9945596074
  H        10.1581955280       10.9314698066       10.5994591764
      57
 i =     1405, time =      702.500, E =      -287.9384309244
  C        16.9738903714       10.2883399138        5.6003716837
  C        16.1432056771        9.6326968630        6.5586280483
  C        16.7147352665        9.2447869202        7.8606114070
  C        18.1287213201        9.2368788667        8.0132455634
  C        18.9224406059        9.8881517032        7.0170727989
  C        18.3369079809       10.4009407042        5.8855246805
  C        15.8256996709        9.0141812026        8.9580596816
  C        14.4836884045        9.4191743260        8.8735622696
  C        13.9917545333       10.0751561656        7.6534855344
  C        14.6238721605        9.4798113619        6.3689426595
  C        13.6480973204        9.2676616222       10.0589941451
  C        12.1380284978        9.2353747115        9.9295700310
  C        11.6655235195       10.2386205949        8.8964942541
  C        12.4040089154        9.8321962987        7.5779838888
  C        11.7574940649        7.7107458190        9.5491145709
  C        10.4492174153        7.5406577328        8.9036392765
  C         9.8632957996        8.7351698807        8.2557643762
  C        10.1728551575       10.0807395844        8.7187361753
  N         9.3810305269       10.6789312235        9.9180354355
  C         8.5801977093       11.8846117437        9.5468458081
  O        11.6594955237        9.4093335155       11.2643505735
  O        12.4525900948        6.7554546434        9.8212637623
  C        10.3234478759        6.3123049341        8.1500838273
  O         9.3711069592        6.2221903433        7.2407724736
  O         9.0152698662        8.6979640536        7.3342848725
  O        14.0418097703        8.8280122529       11.1538479087
  O        14.2464615617        8.0959655755        6.3735129560
  O        16.3923695853        8.5068984561       10.0728772422
  O        18.6935404813        8.6908371045        9.1060144424
  N        10.7331598394        5.1485864929        8.6090159539
  C         8.4900963086        9.6799181308       10.6061491779
  H        16.5961222089       10.5533113786        4.6418293092
  H        19.0006948544       10.8978467906        5.0873407388
  H         9.9890535858       10.7296142384        7.8772554456
  H        14.7020802073        7.6752267754        5.6055296340
  H        14.1133092731       11.2183531163        7.6382773851
  H        12.0307743206       10.3270776324        6.7176830478
  H        12.2936432117        8.7560014764        7.3139092891
  H        17.9554985668        8.4315768887        9.8071016570
  H        15.6953648390        8.5058258371       10.7212797858
  H         9.0244018236        9.0895931795       11.3569956107
  H         7.7599453785       10.2141854464       11.2585039608
  H         8.0382205405        8.9313102331        9.9563893411
  H         9.1021025434       12.5536357895        8.8285644150
  H         7.6585207136       11.5588505072        9.0050849286
  H         8.2643091267       12.3340581611       10.4969757677
  H        10.5101798466        4.3707389037        8.0002903636
  H        11.4889094691        5.1467993294        9.2928943146
  H        12.4842289600        9.1229505566       11.8133451407
  H        12.0097271157       11.2516367376        9.2280158634
  C        14.1530205759       10.2021385598        5.0532095180
  H        20.0258171664        9.9723829072        7.2399176148
  H         8.9770242963        7.1442255085        7.1854502722
  H        14.8243187858        9.8360991930        4.1453025763
  H        13.1100471968        9.8276226622        4.8116452489
  H        14.2022175669       11.3772988381        4.9956158187
  H        10.1609217914       10.9383558188       10.5984364320
      57
 i =     1406, time =      703.000, E =      -287.9409373853
  C        16.9737840065       10.2877839613        5.5981595985
  C        16.1430588557        9.6348072231        6.5610594440
  C        16.7160087684        9.2464961750        7.8563156249
  C        18.1276470771        9.2362026956        8.0121538104
  C        18.9239614304        9.8864668292        7.0127749964
  C        18.3359807735       10.4003353319        5.8875177185
  C        15.8234872528        9.0121272998        8.9560782071
  C        14.4819153115        9.4193408671        8.8736913615
  C        13.9929065312       10.0756918678        7.6540201710
  C        14.6262551837        9.4826463361        6.3663417047
  C        13.6470510311        9.2655550146       10.0614031297
  C        12.1346515304        9.2386606799        9.9303223065
  C        11.6646541279       10.2360801169        8.8987800226
  C        12.4028022342        9.8363297996        7.5779111310
  C        11.7578639839        7.7068829402        9.5505804340
  C        10.4544235918        7.5436097392        8.9016857048
  C         9.8642960223        8.7369301039        8.2545292869
  C        10.1714859514       10.0824906640        8.7170810379
  N         9.3830624939       10.6817629623        9.9211795531
  C         8.5804871774       11.8829190485        9.5483449654
  O        11.6570931294        9.4071554737       11.2641154448
  O        12.4518668357        6.7557232703        9.8228367316
  C        10.3206684497        6.3111402764        8.1500948437
  O         9.3683428971        6.2205130077        7.2437466065
  O         9.0183329478        8.6962699606        7.3314288683
  O        14.0412073400        8.8267496423       11.1549897139
  O        14.2499204271        8.0960336796        6.3734390059
  O        16.3929778972        8.5079451638       10.0730386440
  O        18.6942904287        8.6904095678        9.1057663731
  N        10.7350438698        5.1470165583        8.6048167631
  C         8.4900069571        9.6835414876       10.6070234713
  H        16.6035048092       10.5474917818        4.6331257523
  H        18.9946977158       10.8934156509        5.0836166509
  H         9.9884970434       10.7265490994        7.8887009772
  H        14.7099979411        7.6776087215        5.5940684516
  H        14.1165038416       11.2097793077        7.6419982945
  H        12.0213329099       10.3189703634        6.7061785376
  H        12.2931497585        8.7651893580        7.3140650275
  H        17.9528776773        8.4380296144        9.7994316543
  H        15.6882881597        8.5157443635       10.7265659525
  H         9.0302671809        9.0944984318       11.3559309314
  H         7.7627837129       10.2093912180       11.2514513669
  H         8.0326301121        8.9366298679        9.9488828334
  H         9.0960411413       12.5499770995        8.8343645747
  H         7.6533073292       11.5616237823        9.0030958484
  H         8.2586305297       12.3318351772       10.4965908535
  H        10.5143228624        4.3632044001        7.9892070483
  H        11.5074400309        5.1461435441        9.3054710293
  H        12.4857974247        9.1273496574       11.8051769608
  H        11.9994027987       11.2527750202        9.2199360850
  C        14.1506467645       10.2013812840        5.0542273765
  H        20.0233502868        9.9608613985        7.2363048442
  H         8.9744269439        7.1470619601        7.1882781164
  H        14.8152749115        9.8384576165        4.1439846202
  H        13.1165227793        9.8286190641        4.8091047632
  H        14.2015310674       11.3804503863        4.9978855733
  H        10.1613519215       10.9444171646       10.5963222349
      57
 i =     1407, time =      703.500, E =      -287.9447612163
  C        16.9735211164       10.2868634613        5.5963470246
  C        16.1431052796        9.6371334840        6.5635131924
  C        16.7171668665        9.2482558552        7.8516757359
  C        18.1265321978        9.2355982303        8.0110158978
  C        18.9256975559        9.8846287053        7.0088315288
  C        18.3353327651       10.3999376780        5.8890991907
  C        15.8212484287        9.0101913872        8.9539093594
  C        14.4802758953        9.4194509693        8.8743008776
  C        13.9935586338       10.0764172882        7.6543109635
  C        14.6287627007        9.4857311864        6.3637389209
  C        13.6460694579        9.2632761900       10.0632668642
  C        12.1315046173        9.2417795155        9.9311931653
  C        11.6639859983       10.2334213220        8.9011191175
  C        12.4018604857        9.8403737061        7.5779256525
  C        11.7579011703        7.7033683610        9.5520253164
  C        10.4593854936        7.5467563799        8.8996003896
  C         9.8654304808        8.7382227316        8.2533944597
  C        10.1703942797       10.0846750942        8.7155115030
  N         9.3852089146       10.6844542135        9.9243413056
  C         8.5805577557       11.8812230779        9.5496987065
  O        11.6546302942        9.4049945964       11.2639268062
  O        12.4514012874        6.7558431176        9.8245248735
  C        10.3177738898        6.3102507350        8.1500680643
  O         9.3654433330        6.2186608872        7.2468188460
  O         9.0213048705        8.6945180017        7.3284813549
  O        14.0407466058        8.8254690105       11.1563581010
  O        14.2534561955        8.0960264506        6.3731717553
  O        16.3936242388        8.5090005206       10.0730861967
  O        18.6949778149        8.6899872383        9.1056503562
  N        10.7371834090        5.1453299995        8.6006054322
  C         8.4898761702        9.6870753303       10.6082084912
  H        16.6102922313       10.5425608592        4.6232567501
  H        18.9865488938       10.8873363363        5.0831830259
  H         9.9856151099       10.7249618932        7.8982956899
  H        14.7167370314        7.6807570549        5.5847186849
  H        14.1204001568       11.1984488500        7.6459950021
  H        12.0107039213       10.3131301980        6.6932102501
  H        12.2923960726        8.7751378050        7.3154194419
  H        17.9534635339        8.4456307834        9.7881711691
  H        15.6781013600        8.5253570317       10.7361323609
  H         9.0378120995        9.0995012933       11.3542264915
  H         7.7653942641       10.2048000128       11.2427324654
  H         8.0267144647        8.9434403868        9.9405255598
  H         9.0905433359       12.5461614946        8.8418027608
  H         7.6497119306       11.5642125692        9.0021718201
  H         8.2533835538       12.3305939386       10.4955431122
  H        10.5189857635        4.3551158696        7.9789048020
  H        11.5250446167        5.1455059857        9.3165468342
  H        12.4855870942        9.1323056799       11.7958222826
  H        11.9879226908       11.2531388033        9.2112809739
  C        14.1483576221       10.2006650922        5.0549029926
  H        20.0182383810        9.9491962851        7.2316467671
  H         8.9713840565        7.1515157343        7.1895136043
  H        14.8032001538        9.8421843945        4.1467411824
  H        13.1248090033        9.8309881904        4.8070433007
  H        14.2005009730       11.3781337728        5.0013605773
  H        10.1596690925       10.9497095834       10.5933007269
      57
 i =     1408, time =      704.000, E =      -287.9491811956
  C        16.9730927248       10.2855708580        5.5949014507
  C        16.1433476757        9.6397186755        6.5659706366
  C        16.7182011688        9.2500747695        7.8466800631
  C        18.1253936107        9.2350678200        8.0097978968
  C        18.9276278059        9.8825866896        7.0052223735
  C        18.3349339929       10.3997391448        5.8902667643
  C        15.8189771559        9.0083492011        8.9515355552
  C        14.4787520137        9.4194938005        8.8754019744
  C        13.9937030423       10.0772990772        7.6543513573
  C        14.6314100903        9.4890860324        6.3611283926
  C        13.6451310546        9.2608132155       10.0645822685
  C        12.1285737622        9.2447391607        9.9322011952
  C        11.6634868410       10.2306330461        8.9035027297
  C        12.4011543250        9.8444215156        7.5779781012
  C        11.7575840487        7.7002159081        9.5534505295
  C        10.4641267699        7.5501097362        8.8973575653
  C         9.8667296720        8.7390626186        8.2523454354
  C        10.1695807725       10.0872628338        8.7140798752
  N         9.3874669340       10.6870282381        9.9275277672
  C         8.5803677438       11.8794870093        9.5509437174
  O        11.6520585971        9.4028284691       11.2637724693
  O        12.4512085145        6.7557837027        9.8263626266
  C        10.3147672289        6.3096228635        8.1499974168
  O         9.3623404160        6.2166298680        7.2500287499
  O         9.0242232283        8.6926858143        7.3254024255
  O        14.0404235695        8.8241497248       11.1579765464
  O        14.2571605650        8.0959338568        6.3726697940
  O        16.3942391264        8.5100847679       10.0730732390
  O        18.6956210966        8.6895785291        9.1056308512
  N        10.7396869038        5.1434694913        8.5963796936
  C         8.4897431985        9.6905044136       10.6096600871
  H        16.6166201608       10.5383696277        4.6124433838
  H        18.9763854322       10.8796769571        5.0858865227
  H         9.9802334449       10.7254396378        7.9053889202
  H        14.7220508149        7.6849377667        5.5779208826
  H        14.1251043628       11.1849185288        7.6502949968
  H        11.9990790746       10.3092617641        6.6793571983
  H        12.2913749498        8.7854894261        7.3179483372
  H        17.9569749637        8.4542452129        9.7737015254
  H        15.6657301795        8.5347854860       10.7490381228
  H         9.0469551494        9.1046215495       11.3517833890
  H         7.7673045390       10.2008122102       11.2327730865
  H         8.0206898395        8.9520611753        9.9315522504
  H         9.0858451892       12.5425052595        8.8506098904
  H         7.6478852441       11.5665893875        9.0023950311
  H         8.2485297860       12.3303269553       10.4938653036
  H        10.5243651289        4.3470100496        7.9696990067
  H        11.5406873360        5.1449852947        9.3250603458
  H        12.4837865967        9.1377640740       11.7855269266
  H        11.9753069481       11.2528949992        9.2021209821
  C        14.1461592296       10.2000110025        5.0552662560
  H        20.0109027862        9.9373427315        7.2259293729
  H         8.9680306876        7.1573100744        7.1891821767
  H        14.7882753685        9.8472183584        4.1533645670
  H        13.1343372608        9.8345540023        4.8054159340
  H        14.1990931901       11.3703712383        5.0060615688
  H        10.1561495945       10.9543739021       10.5896286977
      57
 i =     1409, time =      704.500, E =      -287.9533116221
  C        16.9724977266       10.2839251104        5.5938116006
  C        16.1437827606        9.6425554217        6.5683632817
  C        16.7190833945        9.2519249244        7.8414160155
  C        18.1242707583        9.2346258506        8.0084883216
  C        18.9296757731        9.8803309736        7.0019967166
  C        18.3347529420       10.3997253858        5.8910099481
  C        15.8167147615        9.0066124033        8.9489936567
  C        14.4773541917        9.4194594135        8.8769826135
  C        13.9933239407       10.0782705022        7.6541340196
  C        14.6341588246        9.4926643162        6.3585571070
  C        13.6442368008        9.2581992070       10.0653197761
  C        12.1259061400        9.2474850087        9.9333445748
  C        11.6631342229       10.2277587649        8.9058717386
  C        12.4006665238        9.8484936074        7.5780111941
  C        11.7569007947        7.6974988647        9.5548317780
  C        10.4685732296        7.5536155743        8.8949755543
  C         9.8681969364        8.7394481953        8.2513889669
  C        10.1690601798       10.0901843228        8.7128494178
  N         9.3897796779       10.6894526296        9.9306756403
  C         8.5798853647       11.8777089267        9.5520977770
  O        11.6493742316        9.4006805137       11.2636392298
  O        12.4513059385        6.7555206533        9.8283466048
  C        10.3117096375        6.3092532814        8.1498768748
  O         9.3590262391        6.2144590105        7.2533503871
  O         9.0270652435        8.6907855823        7.3222138169
  O        14.0402433920        8.8227987968       11.1598348710
  O        14.2610402745        8.0957558044        6.3719147965
  O        16.3947326322        8.5111987196       10.0730580903
  O        18.6962403794        8.6892056919        9.1056593619
  N        10.7425953678        5.1414240837        8.5922064286
  C         8.4896569182        9.6937444863       10.6113050789
  H        16.6225252944       10.5348323682        4.6012403999
  H        18.9646753816       10.8707562072        5.0913598220
  H         9.9723261963       10.7284107363        7.9093760450
  H        14.7257098747        7.6902077037        5.5740456625
  H        14.1306510094       11.1701841612        7.6548421393
  H        11.9869293373       10.3071146064        6.6655770562
  H        12.2900927077        8.7956331862        7.3215557947
  H        17.9628478752        8.4634867073        9.7569052457
  H        15.6524125694        8.5439447075       10.7639657155
  H         9.0574175164        9.1097768333       11.3485490545
  H         7.7679611663       10.1979337802       11.2222371299
  H         8.0148765748        8.9626020334        9.9223492441
  H         9.0823038075       12.5394299166        8.8603119132
  H         7.6479258611       11.5686463435        9.0037845871
  H         8.2441272854       12.3310372859       10.4916362010
  H        10.5305250702        4.3395128645        7.9620417711
  H        11.5533146281        5.1446749333        9.3300465921
  H        12.4807032358        9.1435352671       11.7748246008
  H        11.9618490427       11.2522584428        9.1927268991
  C        14.1441018861       10.1994442990        5.0553578450
  H        20.0020853303        9.9254948598        7.2192881832
  H         8.9646029722        7.1640131657        7.1873172313
  H        14.7711105051        9.8533273549        4.1633402587
  H        13.1442139437        9.8390240789        4.8041904033
  H        14.1973112870       11.3575418023        5.0119188115
  H        10.1512455173       10.9585012256       10.5857313220
      57
 i =     1410, time =      705.000, E =      -287.9563953257
  C        16.9717389101       10.2819501754        5.5930485881
  C        16.1444016618        9.6456388005        6.5706310205
  C        16.7197930969        9.2537824398        7.8359628453
  C        18.1231989895        9.2342839813        8.0070729274
  C        18.9317524001        9.8778519591        6.9991797918
  C        18.3347414726       10.3998663362        5.8913494291
  C        15.8144973457        9.0049841028        8.9463230463
  C        14.4760837293        9.4193415633        8.8790202830
  C        13.9924142922       10.0792512467        7.6536583666
  C        14.6369747134        9.4964242087        6.3560638734
  C        13.6433874504        9.2554592834       10.0654698569
  C        12.1235356062        9.2499736004        9.9346205455
  C        11.6629010372       10.2248359201        8.9081725036
  C        12.4003727746        9.8526233922        7.5779679109
  C        11.7558529582        7.6952647569        9.5561537354
  C        10.4726698046        7.5572261215        8.8924683308
  C         9.8698337366        8.7393924996        8.2505261099
  C        10.1688330383       10.0933875183        8.7118489256
  N         9.3920876358       10.6917028005        9.9337265965
  C         8.5790939721       11.8758853007        9.5531882950
  O        11.6465624890        9.3985696190       11.2635094732
  O        12.4517003850        6.7550408257        9.8304735148
  C        10.3086521900        6.3091279533        8.1497005770
  O         9.3554888692        6.2121856447        7.2567631808
  O         9.0298167828        8.6888235329        7.3189310768
  O        14.0402088390        8.8214217232       11.1619198357
  O        14.2650919783        8.0955019756        6.3709071770
  O        16.3950227547        8.5123475768       10.0730939088
  O        18.6968748250        8.6888946146        9.1056715543
  N        10.7459318530        5.1391938398        8.5881266937
  C         8.4896678308        9.6967304809       10.6130741290
  H        16.6280821268       10.5318258799        4.5902511989
  H        18.9520305765       10.8610044654        5.0989973580
  H         9.9619811726       10.7340170720        7.9100268144
  H        14.7276711614        7.6964845501        5.5731518043
  H        14.1370907253       11.1553759814        7.6595913485
  H        11.9747187906       10.3063919233        6.6528039811
  H        12.2885552583        8.8049814216        7.3261111381
  H        17.9702185422        8.4728981819        9.7389091317
  H        15.6392676112        8.5527663932       10.7796360002
  H         9.0689020824        9.1148968666       11.3444888941
  H         7.7668568079       10.1966185303       11.2117686463
  H         8.0095444497        8.9750974773        9.9132389556
  H         9.0802376365       12.5373352432        8.8704399485
  H         7.6497874952       11.5702594839        9.0062689636
  H         8.2402070720       12.3327064327       10.4889562757
  H        10.5374962701        4.3331050166        7.9562470435
  H        11.5622564055        5.1446368205        9.3308951465
  H        12.4767489626        9.1494177727       11.7642956142
  H        11.9478419650       11.2514825437        9.1833596551
  C        14.1422216204       10.1989752283        5.0552463436
  H        19.9927021765        9.9138083274        7.2118974412
  H         8.9613442263        7.1711827839        7.1839917543
  H        14.7524744872        9.8601858956        4.1758837405
  H        13.1534644590        9.8440602350        4.8033065181
  H        14.1951754016       11.3403565272        5.0188514814
  H        10.1455256914       10.9622486893       10.5821106466
      57
 i =     1411, time =      705.500, E =      -287.9579683267
  C        16.9708283637       10.2796844687        5.5925775659
  C        16.1451870086        9.6489474838        6.5727088173
  C        16.7203127017        9.2556161805        7.8304241202
  C        18.1222157006        9.2340530644        8.0055448664
  C        18.9337491304        9.8751565168        6.9967930801
  C        18.3348377171       10.4001170821        5.8913324936
  C        15.8123690819        9.0034708088        8.9435790367
  C        14.4749421278        9.4191380562        8.8814718730
  C        13.9909793993       10.0801485963        7.6529321475
  C        14.6398109471        9.5003063067        6.3536946331
  C        13.6425891272        9.2526267479       10.0650403784
  C        12.1214984097        9.2521565144        9.9360177594
  C        11.6627597083       10.2219149621        8.9103441044
  C        12.4002476821        9.8568234186        7.5777982742
  C        11.7544613424        7.6935501641        9.5574019937
  C        10.4763541733        7.5608781253        8.8898606995
  C         9.8716288320        8.7389205034        8.2497580347
  C        10.1688870988       10.0968233233        8.7110767228
  N         9.3943181352       10.6937479852        9.9366107677
  C         8.5779983700       11.8740257813        9.5542407641
  O        11.6436177518        9.3965231782       11.2633637956
  O        12.4523860994        6.7543455381        9.8327266607
  C        10.3056540390        6.3092252376        8.1494642865
  O         9.3517363669        6.2098570869        7.2602309079
  O         9.0324549866        8.6868124285        7.3155841243
  O        14.0403206842        8.8200315072       11.1642028749
  O        14.2692800830        8.0951924412        6.3696718731
  O        16.3950415301        8.5135326747       10.0732216875
  O        18.6975774318        8.6886757803        9.1055898319
  N        10.7496833372        5.1368049172        8.5841848340
  C         8.4898213008        9.6994025435       10.6148983265
  H        16.6333431335       10.5292288964        4.5801310080
  H        18.9392640800       10.8510081987        5.1079319765
  H         9.9494675471       10.7420522571        7.9075062562
  H        14.7280591194        7.7035176691        5.5749999876
  H        14.1444484729       11.1417584776        7.6644822937
  H        11.9629406923       10.3068035326        6.6419397521
  H        12.2867805886        8.8129652757        7.3314382717
  H        17.9779060645        8.4819162435        9.7211386677
  H        15.6272549555        8.5611450175       10.7948519306
  H         9.0810379894        9.1198888859       11.3396162760
  H         7.7636119358       10.1972225995       11.2019831343
  H         8.0049327165        8.9894264491        9.9045181530
  H         9.0799092809       12.5365682505        8.8805199106
  H         7.6532787632       11.5712826775        9.0096775950
  H         8.2368004547       12.3352879937       10.4859572065
  H        10.5452327157        4.3281331803        7.9525141434
  H        11.5671323916        5.1448948931        9.3273089042
  H        12.4724275924        9.1551762924       11.7545906564
  H        11.9336488689       11.2508359518        9.1743158571
  C        14.1405463372       10.1985987561        5.0550260213
  H        19.9838300030        9.9024677746        7.2039999318
  H         8.9585020160        7.1783670220        7.1793289290
  H        14.7333935288        9.8673378546        4.1898787543
  H        13.1610626542        9.8492816802        4.8026985595
  H        14.1927355109       11.3199517194        5.0267332870
  H        10.1396568371       10.9657949055       10.5793254267
      57
 i =     1412, time =      706.000, E =      -287.9579886581
  C        16.9697582275       10.2771049705        5.5923481997
  C        16.1461393020        9.6525516404        6.5745942715
  C        16.7206434253        9.2574472331        7.8247473188
  C        18.1213281903        9.2339355563        8.0038561628
  C        18.9356102977        9.8721807377        6.9947803365
  C        18.3349724740       10.4004284437        5.8910283003
  C        15.8103129330        9.0020351155        8.9407407459
  C        14.4738957338        9.4188435256        8.8843556237
  C        13.9889887317       10.0808959799        7.6519464739
  C        14.6427005013        9.5043603465        6.3514257849
  C        13.6418274673        9.2496506580       10.0640406187
  C        12.1197682991        9.2540502657        9.9375620371
  C        11.6626797358       10.2189659009        8.9123896842
  C        12.4002633908        9.8612154307        7.5774571812
  C        11.7527195698        7.6923270402        9.5586033219
  C        10.4796749487        7.5646114335        8.8871032713
  C         9.8736166427        8.7380512144        8.2490612334
  C        10.1692002489       10.1005570922        8.7104794090
  N         9.3964625371       10.6956180020        9.9393431838
  C         8.5765899870       11.8720961762        9.5553086933
  O        11.6404509905        9.3945103620       11.2631783131
  O        12.4533679178        6.7534273879        9.8351492030
  C        10.3026846988        6.3095211382        8.1491579130
  O         9.3476758827        6.2074538067        7.2638150316
  O         9.0350338096        8.6847065812        7.3121089230
  O        14.0405815372        8.8186038066       11.1667151187
  O        14.2736752344        8.0948466414        6.3682171899
  O        16.3947375407        8.5147889996       10.0734728906
  O        18.6984332816        8.6885753814        9.1053258267
  N        10.7539247030        5.1342319310        8.5803035221
  C         8.4901561755        9.7017960170       10.6167743057
  H        16.6384904756       10.5268534995        4.5712087056
  H        18.9269474301       10.8411629618        5.1173632249
  H         9.9348193346       10.7522540097        7.9022473473
  H        14.7271682827        7.7111276719        5.5791264723
  H        14.1529554794       11.1301771894        7.6695997681
  H        11.9517105663       10.3081080626        6.6334514138
  H        12.2847446388        8.8193408248        7.3375062384
  H        17.9847423138        8.4901995897        9.7046470929
  H        15.6167583042        8.5692113412       10.8090435828
  H         9.0937872451        9.1247953510       11.3338371582
  H         7.7579368766       10.1999792453       11.1930887803
  H         8.0010945661        9.0057828781        9.8961664629
  H         9.0814887011       12.5373593037        8.8904437160
  H         7.6581914583       11.5715839379        9.0138603228
  H         8.2338316912       12.3387950618       10.4826978179
  H        10.5538661788        4.3246383324        7.9508058674
  H        11.5679752815        5.1454425999        9.3191518052
  H        12.4681476749        9.1607437633       11.7460738782
  H        11.9192294365       11.2505548334        9.1656253855
  C        14.1390360179       10.1982784472        5.0548052127
  H        19.9763290173        9.8913155587        7.1956302097
  H         8.9562213580        7.1853643371        7.1733414240
  H        14.7145062317        9.8744390006        4.2043601073
  H        13.1662714579        9.8544713712        4.8022961283
  H        14.1899917588       11.2972196178        5.0356574415
  H        10.1341486628       10.9694293533       10.5778501855
      57
 i =     1413, time =      706.500, E =      -287.9570034337
  C        16.9685725270       10.2743020099        5.5923263258
  C        16.1472146862        9.6563606510        6.5761995604
  C        16.7207714338        9.2592135184        7.8191365143
  C        18.1205834583        9.2339390710        8.0020361637
  C        18.9371986692        9.8689968254        6.9931764769
  C        18.3350652204       10.4007301680        5.8905311311
  C        15.8084055927        9.0007065689        8.9379140004
  C        14.4729585534        9.4184664772        8.8875594014
  C        13.9864975391       10.0814017425        7.6507359938
  C        14.6455454142        9.5084538418        6.3493365527
  C        13.6411252243        9.2466089355       10.0625277314
  C        12.1183990404        9.2555826380        9.9392094233
  C        11.6626378373       10.2160962723        8.9142202516
  C        12.4003959904        9.8657106912        7.5769228485
  C        11.7507055606        7.6916173990        9.5597344037
  C        10.4825289810        7.5682966536        8.8842693352
  C         9.8757389063        8.7368422653        8.2484421804
  C        10.1697309171       10.1045018737        8.7100122056
  N         9.3984189768       10.6972583768        9.9418186370
  C         8.5749368390       11.8701603273        9.5563924826
  O        11.6371171702        9.3925917179       11.2629387340
  O        12.4546030402        6.7523268969        9.8376733233
  C        10.2998448654        6.3099777972        8.1487848274
  O         9.3433992005        6.2050629798        7.2674167887
  O         9.0374912208        8.6825534788        7.3085979891
  O        14.0409833442        8.8171806825       11.1693731530
  O        14.2781406964        8.0945064079        6.3666308692
  O        16.3940822715        8.5160950256       10.0738580652
  O        18.6994937080        8.6886250611        9.1048004674
  N        10.7585283480        5.1315786857        8.5765741475
  C         8.4906835656        9.7038539197       10.6186312982
  H        16.6434391594       10.5246404250        4.5641669205
  H        18.9162951800       10.8323722224        5.1259443786
  H         9.9187978864       10.7637252583        7.8951193791
  H        14.7254582717        7.7186842603        5.5846605700
  H        14.1624590099       11.1218815883        7.6748052607
  H        11.9416079640       10.3100696535        6.6280841738
  H        12.2825235103        8.8236819816        7.3440278540
  H        17.9891871862        8.4970378656        9.6912435331
  H        15.6084582383        8.5767233231       10.8211704153
  H         9.1065407458        9.1294233359       11.3273372363
  H         7.7499875790       10.2048639359       11.1855470691
  H         7.9982141744        9.0235673699        9.8884780253
  H         9.0850023006       12.5398046874        8.8997590322
  H         7.6640181512       11.5709941049        9.0184229686
  H         8.2313594623       12.3430843523       10.4793866778
  H        10.5631135064        4.3226814702        7.9510709832
  H        11.5649708949        5.1462190194        9.3068272036
  H        12.4644854772        9.1658167882       11.7394649772
  H        11.9051863245       11.2508568014        9.1577035277
  C        14.1376980050       10.1979688668        5.0547155632
  H        19.9713546351        9.8806820808        7.1871882537
  H         8.9547311789        7.1917098703        7.1663072941
  H        14.6974159435        9.8807529093        4.2175211639
  H        13.1682431137        9.8592259574        4.8020833649
  H        14.1870821862       11.2743695726        5.0453333475
  H        10.1297073734       10.9732598281       10.5781867461
      57
 i =     1414, time =      707.000, E =      -287.9561145926
  C        16.9672850932       10.2712798252        5.5924742834
  C        16.1483977756        9.6604028704        6.5775051533
  C        16.7206970731        9.2609149985        7.8136044998
  C        18.1199954628        9.2340644720        8.0000622879
  C        18.9384573867        9.8655827055        6.9919445067
  C        18.3350421859       10.4009609371        5.8899305293
  C        15.8066527826        8.9994676313        8.9351061335
  C        14.4721088836        9.4180072635        8.8910623618
  C        13.9835009460       10.0816235815        7.6493053646
  C        14.6483450472        9.5125901433        6.3474273411
  C        13.6404807595        9.2434756922       10.0605368145
  C        12.1173819754        9.2567481167        9.9409659392
  C        11.6626118506       10.2133190121        8.9158200559
  C        12.4006248281        9.8703508634        7.5761737433
  C        11.7484483268        7.6913892207        9.5608170609
  C        10.4849310960        7.5719294542        8.8813393894
  C         9.8779986401        8.7353270715        8.2478809549
  C        10.1704410124       10.1087012001        8.7095992349
  N         9.4001696714       10.6986833825        9.9440353505
  C         8.5730765198       11.8682298890        9.5575213535
  O        11.6335735728        9.3907584916       11.2626291567
  O        12.4560741782        6.7510625434        9.8403092114
  C        10.2971304102        6.3105644384        8.1483393880
  O         9.3388666479        6.2026889150        7.2710602339
  O         9.0398543299        8.6803292786        7.3050276719
  O        14.0415252079        8.8157581092       11.1721745896
  O        14.2826792049        8.0942073194        6.3649655536
  O        16.3930503923        8.5174701312       10.0743865972
  O        18.7008243764        8.6888469078        9.1039411332
  N        10.7634895908        5.1288760473        8.5729476800
  C         8.4914073364        9.7056215463       10.6204793724
  H        16.6482393866       10.5224753878        4.5592822112
  H        18.9080869700       10.8251949494        5.1326431552
  H         9.9017364097       10.7758056347        7.8869367915
  H        14.7234754503        7.7257285405        5.5906608410
  H        14.1730507757       11.1174231891        7.6801335882
  H        11.9327664448       10.3125519110        6.6261279459
  H        12.2801400279        8.8259464843        7.3509363426
  H        17.9901614265        8.5021022351        9.6819248787
  H        15.6025102485        8.5837113100       10.8308541922
  H         9.1191295534        9.1337315675       11.3201420634
  H         7.7399785584       10.2117628867       11.1793406228
  H         7.9962871337        9.0426529951        9.8813940653
  H         9.0904073452       12.5438803502        8.9084743542
  H         7.6703416219       11.5693532507        9.0230612763
  H         8.2293356964       12.3481169223       10.4761204993
  H        10.5729472345        4.3220448406        7.9530779500
  H        11.5586102451        5.1471552269        9.2907253407
  H        12.4617754399        9.1703177903       11.7350930722
  H        11.8916204813       11.2518875071        9.1506493543
  C        14.1364655636       10.1975888161        5.0548800396
  H        19.9696009714        9.8704992799        7.1787590066
  H         8.9541464723        7.1972400253        7.1583146906
  H        14.6830761984        9.8857722491        4.2279934059
  H        13.1665749337        9.8634014782        4.8020805864
  H        14.1840667397       11.2530775139        5.0557811650
  H        10.1267113906       10.9774648427       10.5806534817
      57
 i =     1415, time =      707.500, E =      -287.9564107792
  C        16.9659230249       10.2680617826        5.5927613286
  C        16.1496628255        9.6646781119        6.5784837084
  C        16.7204211026        9.2625391077        7.8082039706
  C        18.1195807197        9.2343098801        7.9979304517
  C        18.9393447517        9.8619433787        6.9910593339
  C        18.3348403918       10.4010631511        5.8893103821
  C        15.8050721097        8.9983130921        8.9323399289
  C        14.4713327994        9.4174698509        8.8948174935
  C        13.9800179834       10.0815472085        7.6476701845
  C        14.6510785047        9.5167428280        6.3457123141
  C        13.6398985368        9.2402431380       10.0581216459
  C        12.1167163007        9.2575310829        9.9428246219
  C        11.6625845884       10.2106733455        8.9171639962
  C        12.4009317671        9.8751275515        7.5752028507
  C        11.7459976710        7.6916077391        9.5618684339
  C        10.4868794208        7.5754780130        8.8783140891
  C         9.8803783765        8.7335501201        8.2473597248
  C        10.1712854944       10.1131696428        8.7091670261
  N         9.4016983093       10.6999016324        9.9459875341
  C         8.5710713548       11.8663425498        9.5587091072
  O        11.6298134327        9.3890142200       11.2622419378
  O        12.4577500007        6.7496669154        9.8430466120
  C        10.2945534447        6.3112460696        8.1478195307
  O         9.3340720214        6.2003505389        7.2747473503
  O         9.0421348439        8.6780251437        7.3013998110
  O        14.0422023606        8.8143440016       11.1750958679
  O        14.2872564074        8.0939903130        6.3632927628
  O        16.3916307421        8.5189227744       10.0750587795
  O        18.7024523261        8.6892529176        9.1027070365
  N        10.7687505212        5.1261850676        8.5693902095
  C         8.4923110613        9.7071471060       10.6223304846
  H        16.6528647347       10.5202899235        4.5567702594
  H        18.9030542499       10.8201618481        5.1365089623
  H         9.8841082549       10.7877431409        7.8785706239
  H        14.7218429065        7.7317054061        5.5960265738
  H        14.1846925701       11.1170194780        7.6855763124
  H        11.9253269516       10.3154645652        6.6277567014
  H        12.2776485482        8.8262299989        7.3581397830
  H        17.9870577026        8.5051818150        9.6773124878
  H        15.5990116414        8.5901496884       10.8377804649
  H         9.1313134581        9.1376287217       11.3123527236
  H         7.7283965246       10.2203733885       11.1743570653
  H         7.9952776377        9.0627246918        9.8748480039
  H         9.0975227344       12.5494066178        8.9166498548
  H         7.6766645976       11.5665099166        9.0274089562
  H         8.2277272599       12.3538125762       10.4730099418
  H        10.5832448196        4.3223808899        7.9564886312
  H        11.5496960489        5.1481636617        9.2715927286
  H        12.4602244817        9.1741802544       11.7332041530
  H        11.8787173530       11.2537147648        9.1445964294
  C        14.1352664743       10.1970388600        5.0554037536
  H        19.9714889294        9.8607589679        7.1704348262
  H         8.9545590310        7.2018029787        7.1495046751
  H        14.6724184204        9.8890095279        4.2344547889
  H        13.1611599837        9.8669203973        4.8023682446
  H        14.1810322385       11.2352594128        5.0669692196
  H        10.1253723251       10.9821174013       10.5853871767
      57
 i =     1416, time =      708.000, E =      -287.9584242778
  C        16.9645188482       10.2646726998        5.5931632332
  C        16.1509805476        9.6691815609        6.5791129587
  C        16.7199463940        9.2640729456        7.8029893771
  C        18.1193518480        9.2346698468        7.9956443139
  C        18.9398529550        9.8580902296        6.9904965343
  C        18.3344189195       10.4009930212        5.8887319049
  C        15.8036795408        8.9972410013        8.9296343588
  C        14.4706181573        9.4168595464        8.8987716097
  C        13.9760794036       10.0811941952        7.6458505119
  C        14.6537240383        9.5208825364        6.3442047196
  C        13.6393835095        9.2369024771       10.0553462307
  C        12.1163981587        9.2579179556        9.9447758585
  C        11.6625436891       10.2082052723        8.9182312476
  C        12.4013015619        9.8800120816        7.5740155664
  C        11.7434101406        7.6922301230        9.5629077839
  C        10.4883768792        7.5789077281        8.8751962239
  C         9.8828542098        8.7315600316        8.2468584588
  C        10.1722174887       10.1179124254        8.7086479278
  N         9.4030062156       10.7009289484        9.9476849588
  C         8.5689939008       11.8645468758        9.5599614809
  O        11.6258473933        9.3873615370       11.2617779958
  O        12.4595931527        6.7481786796        9.8458717294
  C        10.2921230137        6.3119860703        8.1472249533
  O         9.3290146196        6.1980649409        7.2784819797
  O         9.0443453925        8.6756332838        7.2977196027
  O        14.0430079597        8.8129483696       11.1781098091
  O        14.2918349877        8.0938952263        6.3616841509
  O        16.3898220852        8.5204585817       10.0758693653
  O        18.7043604295        8.6898421067        9.1010953583
  N        10.7742263848        5.1235770111        8.5658541709
  C         8.4933641840        9.7084926116       10.6242062256
  H        16.6572464818       10.5180487347        4.5567189431
  H        18.9016789845       10.8176215907        5.1368995833
  H         9.8664000053       10.7988341055        7.8708281382
  H        14.7211752446        7.7360809392        5.5996636740
  H        14.1972543829       11.1204455445        7.6911075430
  H        11.9193622944       10.3187735093        6.6329757144
  H        12.2751201973        8.8247958392        7.3655588876
  H        17.9799675923        8.5062756178        9.6774101686
  H        15.5979712421        8.5960097715       10.8417662208
  H         9.1428727010        9.1410048244       11.3041041314
  H         7.7159035418       10.2302636386       11.1703784181
  H         7.9950992008        9.0834050873        9.8687204021
  H         9.1060550686       12.5560746074        8.9244385328
  H         7.6824857621       11.5623354030        9.0310925595
  H         8.2264980312       12.3600731727       10.4701515763
  H        10.5938503857        4.3232131416        7.9608658240
  H        11.5393776872        5.1491585869        9.2504968015
  H        12.4598474429        9.1773898567       11.7338848847
  H        11.8666516478       11.2563201011        9.1396554073
  C        14.1340262783       10.1962118673        5.0563527516
  H        19.9770452113        9.8514467554        7.1622514734
  H         8.9560235482        7.2052966227        7.1400274271
  H        14.6660737447        9.8901371614        4.2359628281
  H        13.1522280883        9.8698062452        4.8030811423
  H        14.1780633719       11.2226799074        5.0788700982
  H        10.1256708123       10.9871935326       10.5923065948
      57
 i =     1417, time =      708.500, E =      -287.9618077143
  C        16.9631058909       10.2611288033        5.5936635856
  C        16.1523221824        9.6739168396        6.5793783093
  C        16.7192763240        9.2655080165        7.7980007506
  C        18.1193167693        9.2351359792        7.9932093981
  C        18.9400109974        9.8540290698        6.9902304032
  C        18.3337657759       10.4007264280        5.8882205508
  C        15.8024844970        8.9962497728        8.9269961111
  C        14.4699528647        9.4161810852        8.9028773721
  C        13.9717168577       10.0806174977        7.6438659139
  C        14.6562670063        9.5249892500        6.3429124888
  C        13.6389391934        9.2334344905       10.0522759554
  C        12.1164196299        9.2578986291        9.9468132523
  C        11.6624814981       10.2059594369        8.9190087421
  C        12.4017233673        9.8849721069        7.5726269975
  C        11.7407393895        7.6932092373        9.5639585118
  C        10.4894361121        7.5821914413        8.8719819266
  C         9.8854027969        8.7294032114        8.2463536681
  C        10.1731931889       10.1229362549        8.7079831169
  N         9.4041155170       10.7017911721        9.9491575485
  C         8.5669143830       11.8628931007        9.5612805966
  O        11.6216920630        9.3857975904       11.2612459297
  O        12.4615670739        6.7466364682        9.8487767036
  C        10.2898382426        6.3127487705        8.1465554710
  O         9.3236839068        6.1958402390        7.2822800365
  O         9.0465060404        8.6731401937        7.2939878234
  O        14.0439352968        8.8115789251       11.1811946706
  O        14.2963948801        8.0939552596        6.3601953664
  O        16.3876272487        8.5220845268       10.0768109257
  O        18.7064935049        8.6906030637        9.0991344475
  N        10.7798213877        5.1211218663        8.5622654863
  C         8.4945302555        9.7097322172       10.6261378700
  H        16.6612888006       10.5157446485        4.5590824021
  H        18.9040956190       10.8176654983        5.1336115646
  H         9.8490357152       10.8085006533        7.8643788742
  H        14.7219773230        7.7384391352        5.6006721537
  H        14.2105440167       11.1270865890        7.6966941574
  H        11.9148556745       10.3225117396        6.6416346268
  H        12.2726318833        8.8220424333        7.3731413319
  H        17.9696506909        8.5055835437        9.6816288214
  H        15.5993250709        8.6012783472       10.8427594905
  H         9.1536452659        9.1437433619       11.2955355858
  H         7.7032284551       10.2409506749       11.1671235540
  H         7.9956222579        9.1043375200        9.8628347024
  H         9.1156478294       12.5634983708        8.9320747286
  H         7.6873680212       11.5567279996        9.0337744715
  H         8.2256058483       12.3667997624       10.4676136819
  H        10.6046112509        4.3239714170        7.9657101302
  H        11.5291348062        5.1500777652        9.2287653933
  H        12.4604591012        9.1799908265       11.7370594882
  H        11.8555518641       11.2596073401        9.1358998598
  C        14.1326789750       10.1950106714        5.0577418699
  H        19.9859087700        9.8425220264        7.1541695197
  H         8.9585626730        7.2076723734        7.1300125842
  H        14.6642310159        9.8890686604        4.2321611807
  H        13.1402818534        9.8721761147        4.8043962889
  H        14.1752219000       11.2166187056        5.0914811892
  H        10.1273684720       10.9925874068       10.6011372368
      57
 i =     1418, time =      709.000, E =      -287.9655054328
  C        16.9617449558       10.2575068064        5.5942438228
  C        16.1536339947        9.6788030896        6.5792695619
  C        16.7184281602        9.2668128349        7.7933592929
  C        18.1194781889        9.2356879100        7.9906801562
  C        18.9398775412        9.8498389002        6.9902374901
  C        18.3329138742       10.4002665723        5.8877718435
  C        15.8015123568        8.9953572652        8.9244708919
  C        14.4693384117        9.4154517662        8.9070136420
  C        13.9670479516       10.0799038697        7.6417742531
  C        14.6586511109        9.5289729703        6.3418628223
  C        13.6385756921        9.2298780622       10.0490365269
  C        12.1167674089        9.2574680268        9.9488936391
  C        11.6623960846       10.2040203776        8.9194769182
  C        12.4021830334        9.8898783616        7.5710902263
  C        11.7380856380        7.6944761200        9.5650264233
  C        10.4900602262        7.5852462814        8.8687237207
  C         9.8879526088        8.7271652635        8.2458286635
  C        10.1741547774       10.1281496249        8.7071385160
  N         9.4050444165       10.7025062702        9.9504243010
  C         8.5649335899       11.8614597097        9.5626399399
  O        11.6174484372        9.3843449054       11.2606717709
  O        12.4635989659        6.7451069283        9.8517031327
  C        10.2877324089        6.3134852818        8.1458243079
  O         9.3181639424        6.1937187298        7.2860940432
  O         9.0486016183        8.6705760151        7.2902666717
  O        14.0449593914        8.8102671819       11.1842748587
  O        14.3008512465        8.0941900030        6.3588830052
  O        16.3850964195        8.5237769262       10.0778552343
  O        18.7087294281        8.6915025678        9.0969132531
  N        10.7853248951        5.1189306320        8.5585954854
  C         8.4957494874        9.7109219696       10.6281230768
  H        16.6647955142       10.5134440755        4.5636302495
  H        18.9100041914       10.8201007306        5.1269955406
  H         9.8326910874       10.8161328390        7.8598470445
  H        14.7245237796        7.7385257576        5.5985169456
  H        14.2240566040       11.1359140610        7.7021854766
  H        11.9117804573       10.3267072001        6.6532507085
  H        12.2703084285        8.8185162136        7.3807050219
  H        17.9575308748        8.5034641396        9.6888758984
  H        15.6029157789        8.6058582945       10.8408195342
  H         9.1633207198        9.1456738362       11.2869507370
  H         7.6913360108       10.2517436144       11.1643614152
  H         7.9966749742        9.1248001689        9.8570906325
  H         9.1257269714       12.5711122547        8.9396849941
  H         7.6909008487       11.5497434520        9.0351394967
  H         8.2250191545       12.3737613629       10.4654815298
  H        10.6151777435        4.3240298507        7.9704037946
  H        11.5209104420        5.1508822225        9.2083458261
  H        12.4616918504        9.1820248409       11.7424395889
  H        11.8457141263       11.2633487904        9.1334378742
  C        14.1312041148       10.1933953727        5.0595034063
  H        19.9972123357        9.8340968948        7.1462490950
  H         8.9621174075        7.2088809989        7.1197634884
  H        14.6666219678        9.8860126608        4.2234479570
  H        13.1262581416        9.8741672654        4.8064837940
  H        14.1725916078       11.2176961383        5.1045543952
  H        10.1300213126       10.9980226190       10.6112742631
      57
 i =     1419, time =      709.500, E =      -287.9684358678
  C        16.9604748722       10.2538224983        5.5948998956
  C        16.1548841401        9.6838366684        6.5787908157
  C        16.7174101280        9.2679823867        7.7890953272
  C        18.1198323828        9.2363097493        7.9880758093
  C        18.9395360594        9.8455325434        6.9904861839
  C        18.3319145534       10.3996318453        5.8873394421
  C        15.8007633250        8.9945664549        8.9220542204
  C        14.4687672462        9.4146781177        8.9111272341
  C        13.9621243983       10.0791413232        7.6396028853
  C        14.6608655200        9.5328148722        6.3410576617
  C        13.6382942033        9.2262125470       10.0457064765
  C        12.1174237841        9.2566256201        9.9510068754
  C        11.6622888427       10.2024327907        8.9196364345
  C        12.4026784389        9.8946787914        7.5694488343
  C        11.7355012351        7.6959764042        9.5661341222
  C        10.4902790543        7.5880468338        8.8654210647
  C         9.8904715322        8.7248956013        8.2452570869
  C        10.1750658009       10.1335348562        8.7060838396
  N         9.4058391569       10.7031110168        9.9515384137
  C         8.5631039307       11.8602911349        9.5640300855
  O        11.6131544036        9.3829984942       11.2600786314
  O        12.4656495157        6.7436298228        9.8546430736
  C        10.2857955780        6.3141600973        8.1450355209
  O         9.3124510620        6.1917008634        7.2899406545
  O         9.0506551868        8.6679273743        7.2865545054
  O        14.0460690409        8.8090211786       11.1873273682
  O        14.3052145254        8.0946036853        6.3577458311
  O        16.3822520098        8.5255368797       10.0789850460
  O        18.7109717018        8.6925166290        9.0944990238
  N        10.7906183436        5.1170645843        8.5547489150
  C         8.4969835588        9.7121351846       10.6301869098
  H        16.6676154508       10.5112071186        4.5700379047
  H        18.9188040380       10.8244926086        5.1177751362
  H         9.8176780278       10.8214366236        7.8575727540
  H        14.7288190605        7.7363855522        5.5931894842
  H        14.2374557638       11.1458678042        7.7075085732
  H        11.9099441330       10.3315107803        6.6673133998
  H        12.2682291865        8.8147597305        7.3881894381
  H        17.9450360576        8.5003308695        9.6979497230
  H        15.6085411002        8.6097513853       10.8361487118
  H         9.1718082814        9.1466735303       11.2785129509
  H         7.6809182877       10.2621606886       11.1618417331
  H         7.9980796141        9.1444454813        9.8512897400
  H         9.1358704507       12.5784735349        8.9475092599
  H         7.6929193440       11.5414196317        9.0350229197
  H         8.2246873493       12.3808277094       10.4637685654
  H        10.6253877634        4.3228144774        7.9744378768
  H        11.5165394022        5.1515957919        9.1908627123
  H        12.4630764916        9.1836032405       11.7496685829
  H        11.8372225854       11.2673186818        9.1322854788
  C        14.1295839987       10.1913592802        5.0615459460
  H        20.0100076593        9.8261348892        7.1383981316
  H         8.9666360765        7.2089492104        7.1094105442
  H        14.6725286149        9.8813961999        4.2107613431
  H        13.1110172237        9.8759839633        4.8095267758
  H        14.1701771911       11.2255307341        5.1180041720
  H        10.1331161127       11.0032673633       10.6221524807
      57
 i =     1420, time =      710.000, E =      -287.9698699049
  C        16.9593292684       10.2500686955        5.5956374694
  C        16.1560472540        9.6890416130        6.5779494829
  C        16.7162247591        9.2690193004        7.7852117056
  C        18.1203739035        9.2369873671        7.9854041048
  C        18.9390765257        9.8410988053        6.9909440912
  C        18.3308321364       10.3988479777        5.8868535779
  C        15.8002307706        8.9938785003        8.9197243704
  C        14.4682314883        9.4138621253        8.9151878390
  C        13.9569716388       10.0784127595        7.6373677198
  C        14.6629127355        9.5365190850        6.3404935436
  C        13.6380938323        9.2223947374       10.0423469939
  C        12.1183738898        9.2553660261        9.9531537582
  C        11.6621640758       10.2012319120        8.9194921669
  C        12.4032160972        9.8993450866        7.5677490037
  C        11.7330193720        7.6976672672        9.5673089888
  C        10.4901275008        7.5905835124        8.8620551686
  C         9.8929393620        8.7226293081        8.2446084547
  C        10.1759006603       10.1390969756        8.7047952772
  N         9.4065524766       10.7036458469        9.9525617681
  C         8.5614506967       11.8594177315        9.5654453426
  O        11.6088237145        9.3817460389       11.2594893782
  O        12.4676932450        6.7422346552        9.8576079558
  C        10.2840043205        6.3147420888        8.1441901037
  O         9.3065092057        6.1897727182        7.2938562401
  O         9.0527017460        8.6651644245        7.2828282270
  O        14.0472587744        8.8078418433       11.1903474987
  O        14.3095371632        8.0951884901        6.3567453215
  O        16.3791058515        8.5273737724       10.0801845102
  O        18.7131424771        8.6936285431        9.0919407389
  N        10.7956325146        5.1155640142        8.5506184956
  C         8.4982061330        9.7134436177       10.6323585699
  H        16.6695898623       10.5091114803        4.5779220938
  H        18.9297445284       10.8302927418        5.1068743997
  H         9.8041581678       10.8242753134        7.8577341463
  H        14.7346308787        7.7322841571        5.5851282001
  H        14.2504554715       11.1559493736        7.7126094681
  H        11.9090698749       10.3371661502        6.6832625278
  H        12.2664535517        8.8112856215        7.3955639989
  H        17.9334452628        8.4965692790        9.7077440070
  H        15.6159760802        8.6129870685       10.8290232040
  H         9.1790861673        9.1466240394       11.2703324497
  H         7.6725162757       10.2718387104       11.1593622382
  H         7.9996748532        9.1630718051        9.8452274313
  H         9.1457388792       12.5852151469        8.9557905094
  H         7.6934435064       11.5318174635        9.0333688414
  H         8.2245565457       12.3879009416       10.4624566575
  H        10.6351560837        4.3198491239        7.9774048473
  H        11.5176000248        5.1522857935        9.1776110496
  H        12.4641079935        9.1848503383       11.7583732724
  H        11.8301057230       11.2712862006        9.1324417284
  C        14.1278110589       10.1889347553        5.0637660990
  H        20.0233384851        9.8185619579        7.1304866874
  H         8.9720719623        7.2079175663        7.0990166371
  H        14.6810323932        9.8757516081        4.1953208370
  H        13.0953511161        9.8778371578        4.8137085534
  H        14.1679450458       11.2390478303        5.1317643556
  H        10.1361417768       11.0081038039       10.6332385096
      57
 i =     1421, time =      710.500, E =      -287.9695689514
  C        16.9583605192       10.2462913039        5.5964557853
  C        16.1570803873        9.6943651219        6.5767711822
  C        16.7148918718        9.2699120376        7.7817650888
  C        18.1210858887        9.2376956320        7.9827136642
  C        18.9385950102        9.8365914460        6.9915688917
  C        18.3297557054       10.3979555540        5.8862436325
  C        15.7999138492        8.9933068434        8.9174918588
  C        14.4677337838        9.4130174011        8.9191053006
  C        13.9516898664       10.0778040277        7.6351173544
  C        14.6647655604        9.5400369225        6.3401745203
  C        13.6379763742        9.2184354932       10.0390693537
  C        12.1195884876        9.2537013232        9.9553025463
  C        11.6620309418       10.2004690707        8.9190537109
  C        12.4038004978        9.9037799740        7.5660723785
  C        11.7307042654        7.6994852425        9.5685593464
  C        10.4896460600        7.5928093738        8.8586568761
  C         9.8952975703        8.7204327550        8.2438610234
  C        10.1766275230       10.1447529464        8.7032795236
  N         9.4072243455       10.7041416495        9.9535397835
  C         8.5600053844       11.8588733615        9.5668559704
  O        11.6045291250        9.3805939735       11.2589362247
  O        12.4696777655        6.7409691820        9.8605676678
  C        10.2823595583        6.3151918350        8.1433026436
  O         9.3003888691        6.1879465011        7.2978170586
  O         9.0547467038        8.6622983351        7.2791172568
  O        14.0485054748        8.8067472376       11.1932863386
  O        14.3138216980        8.0959170785        6.3558338832
  O        16.3757212377        8.5292688156       10.0814135389
  O        18.7151458626        8.6948090844        9.0893151494
  N        10.8002693904        5.1144778944        8.5461864453
  C         8.4993790625        9.7148889243       10.6346261659
  H        16.6705124626       10.5072923348        4.5867105160
  H        18.9418336081       10.8368154804        5.0954733161
  H         9.7924271640       10.8245893829        7.8603680933
  H        14.7414464251        7.7267269722        5.5752560481
  H        14.2625782207       11.1651038165        7.7173546463
  H        11.9088253691       10.3438983220        6.7001940784
  H        12.2650539070        8.8086159407        7.4026733107
  H        17.9240020028        8.4925746248        9.7171591392
  H        15.6248144495        8.6155561606       10.8199327594
  H         9.1850387789        9.1454108515       11.2626269467
  H         7.6666835490       10.2803466552       11.1568274160
  H         8.0013000510        9.1802558837        9.8388364867
  H         9.1548926311       12.5909267204        8.9645949593
  H         7.6926572720       11.5212090035        9.0302566254
  H         8.2245724563       12.3947739402       10.4615297217
  H        10.6442868923        4.3148715744        7.9789779187
  H        11.5250608064        5.1530293151        9.1695284984
  H        12.4642730733        9.1858646056       11.7680326653
  H        11.8244940534       11.2749551346        9.1338984076
  C        14.1259149809       10.1862283838        5.0660243074
  H        20.0360746626        9.8114210026        7.1225214281
  H         8.9782819724        7.2058491150        7.0887860664
  H        14.6910069409        9.8697334995        4.1787020067
  H        13.0802348649        9.8798890683        4.8191254531
  H        14.1658788986       11.2564851314        5.1455152252
  H        10.1385827134       11.0122520505       10.6438599807
      57
 i =     1422, time =      711.000, E =      -287.9676649356
  C        16.9576137069       10.2425148913        5.5973587979
  C        16.1579484748        9.6997802197        6.5752875637
  C        16.7134268072        9.2706578030        7.7787818781
  C        18.1219486766        9.2384123052        7.9800392039
  C        18.9381774904        9.8320410736        6.9923148958
  C        18.3287685243       10.3969893823        5.8854415160
  C        15.7998041976        8.9928612966        8.9153529596
  C        14.4672756786        9.4121530315        8.9228135303
  C        13.9463506769       10.0773832565        7.6328876021
  C        14.6664104666        9.5433439639        6.3400974275
  C        13.6379414665        9.2143254791       10.0359651745
  C        12.1210396575        9.2516409497        9.9574318967
  C        11.6619005572       10.2001801198        8.9183361064
  C        12.4044431256        9.9079172082        7.5644981875
  C        11.7285982898        7.7013792436        9.5698965408
  C        10.4888818063        7.5946956845        8.8552393184
  C         9.8975013114        8.7183565719        8.2429905131
  C        10.1772271733       10.1504426639        8.7015507501
  N         9.4078935548       10.7046293898        9.9545194043
  C         8.5587706997       11.8586723261        9.5682380025
  O        11.6003118516        9.3795410697       11.2584463490
  O        12.4715662526        6.7398692265        9.8635111783
  C        10.2808489571        6.3154751620        8.1423849704
  O         9.2941098847        6.1862210595        7.3018156570
  O         9.0568059540        8.6593266817        7.2754298110
  O        14.0497919800        8.8057475614       11.1961131981
  O        14.3181017219        8.0967575676        6.3549447345
  O        16.3721532278        8.5312114373       10.0826298368
  O        18.7169165343        8.6960387497        9.0866731378
  N        10.8045263992        5.1138257961        8.5414595423
  C         8.5004781776        9.7165049711       10.6369778783
  H        16.6701929348       10.5058894863        4.5958197866
  H        18.9541473694       10.8434196300        5.0846577594
  H         9.7826160863       10.8224840171        7.8653433570
  H        14.7486739243        7.7203144680        5.5646692877
  H        14.2734496504       11.1724900554        7.7216446056
  H        11.9088144979       10.3519991948        6.7172048503
  H        12.2640702829        8.8071739414        7.4093873903
  H        17.9176083994        8.4886638277        9.7253464734
  H        15.6345723080        8.6174892670       10.8094786741
  H         9.1896137298        9.1429451351       11.2555435582
  H         7.6637701980       10.2874056396       11.1542017927
  H         8.0028402593        9.1957592549        9.8320893928
  H         9.1630147011       12.5953209568        8.9739625960
  H         7.6909121401       11.5098912480        9.0258759130
  H         8.2246749026       12.4012785220       10.4609478934
  H        10.6526881623        4.3078542560        7.9790242503
  H        11.5389389288        5.1539043179        9.1666341377
  H        12.4631226251        9.1867390662       11.7781727177
  H        11.8204594040       11.2780672167        9.1366287409
  C        14.1239217847       10.1833578400        5.0682042945
  H        20.0472677718        9.8047118793        7.1144953913
  H         8.9851278287        7.2028188828        7.0788511345
  H        14.7013932294        9.8639344926        4.1623565770
  H        13.0664527851        9.8822754712        4.8258475857
  H        14.1639427133       11.2759127151        5.1589774152
  H        10.1400283316       11.0154967944       10.6534774888
      57
 i =     1423, time =      711.500, E =      -287.9644648588
  C        16.9571313377       10.2387600190        5.5983488643
  C        16.1586191008        9.7052631234        6.5735378788
  C        16.7118448398        9.2712572681        7.7762776084
  C        18.1229385335        9.2391160778        7.9774117399
  C        18.9378962412        9.8274741368        6.9931326321
  C        18.3279461025       10.3959768951        5.8843911903
  C        15.7998899985        8.9925511095        8.9133023984
  C        14.4668597024        9.4112768178        8.9262527473
  C        13.9410176897       10.0772022785        7.6307104290
  C        14.6678371320        9.5464227643        6.3402557691
  C        13.6379883541        9.2100520961       10.0331196191
  C        12.1226984874        9.2491947228        9.9595214383
  C        11.6617859617       10.2003916668        8.9173584162
  C        12.4051576746        9.9117036996        7.5631045820
  C        11.7267333258        7.7033044865        9.5713297266
  C        10.4878861896        7.5962194915        8.8518125257
  C         9.8995085384        8.7164451153        8.2419731633
  C        10.1776895506       10.1561054349        8.6996350998
  N         9.4085919088       10.7051360248        9.9555416491
  C         8.5577320976       11.8588150862        9.5695689622
  O        11.5961993217        9.3785847522       11.2580430096
  O        12.4733285968        6.7389650909        9.8664343429
  C        10.2794563755        6.3155602383        8.1414495640
  O         9.2876815223        6.1845917367        7.3058444893
  O         9.0588961916        8.6562452293        7.2717688918
  O        14.0511028369        8.8048506076       11.1988042286
  O        14.3224157904        8.0976772345        6.3540087401
  O        16.3684608182        8.5331918978       10.0837829301
  O        18.7184097818        8.6973032268        9.0840509066
  N        10.8084723235        5.1136059816        8.5364845608
  C         8.5014881494        9.7183112158       10.6393926301
  H        16.6684566494       10.5050465198        4.6046731811
  H        18.9658676930       10.8495421635        5.0753635238
  H         9.7747544548       10.8182006527        7.8723744557
  H        14.7557246299        7.7136630999        5.5544767291
  H        14.2827536086       11.1774635884        7.7253948744
  H        11.9086216328       10.3617791862        6.7333978767
  H        12.2635166395        8.8072801296        7.4155689642
  H        17.9148913204        8.4850851917        9.7316692889
  H        15.6446421561        8.6188422091       10.7983980922
  H         9.1927755530        9.1391653113       11.2491909495
  H         7.6639665249       10.2928465539       11.1515197495
  H         8.0042283469        9.2094418347        9.8250357903
  H         9.1698755255       12.5982109013        8.9838693713
  H         7.6886704651       11.4982057507        9.0204999090
  H         8.2247990022       12.4072585281       10.4606623950
  H        10.6603274794        4.2990279233        7.9775959137
  H        11.5583137860        5.1549756753        9.1681264061
  H        12.4602899430        9.1875499959       11.7883634505
  H        11.8180557181       11.2804016749        9.1405966850
  C        14.1218565219       10.1804427331        5.0702129070
  H        20.0561485396        9.7984257298        7.1064248931
  H         8.9924599405        7.1989108942        7.0693161868
  H        14.7112562166        9.8588574508        4.1475469658
  H        13.0546335231        9.8850911966        4.8339042018
  H        14.1620995184       11.2954648951        5.1718751586
  H        10.1401842595       11.0176776493       10.6616652769
      57
 i =     1424, time =      712.000, E =      -287.9605063378
  C        16.9569525119       10.2350429916        5.5994233440
  C        16.1590626202        9.7107953342        6.5715669004
  C        16.7101601792        9.2717143536        7.7742575915
  C        18.1240287945        9.2397874462        7.9748566936
  C        18.9378070909        9.8229108952        6.9939704830
  C        18.3273526767       10.3949354327        5.8830513051
  C        15.8001571842        8.9923847737        8.9113344893
  C        14.4664886640        9.4103947355        8.9293708288
  C        13.9357437568       10.0772968707        7.6286127730
  C        14.6690379432        9.5492630626        6.3406407681
  C        13.6381166699        9.2055980882       10.0306092563
  C        12.1245368181        9.2463703376        9.9615525247
  C        11.6617016266       10.2011218758        8.9161420096
  C        12.4059564778        9.9151042076        7.5619607898
  C        11.7251306980        7.7052235560        9.5728664895
  C        10.4867127400        7.5973634232        8.8483819152
  C         9.9012812916        8.7147355400        8.2407853856
  C        10.1780141957       10.1616821506        8.6975693977
  N         9.4093433167       10.7056838739        9.9566404987
  C         8.5568623511       11.8592904464        9.5708303911
  O        11.5922038130        9.3777212968       11.2577447069
  O        12.4749417322        6.7382817317        9.8693405146
  C        10.2781619372        6.3154173773        8.1405089880
  O         9.2811009736        6.1830509362        7.3099043794
  O         9.0610349041        8.6530470158        7.2681312337
  O        14.0524256969        8.8040616437       11.2013416870
  O        14.3268040940        8.0986472260        6.3529629677
  O        16.3647041279        8.5352026154       10.0848147351
  O        18.7196001609        8.6985936153        9.0814698218
  N        10.8122283974        5.1137979625        8.5313294403
  C         8.5024032131        9.7203134915       10.6418417534
  H        16.6651553948       10.5048982068        4.6127573345
  H        18.9763266118       10.8547275879        5.0683267719
  H         9.7687672790       10.8121059642        7.8810317211
  H        14.7620903578        7.7073328101        5.5456551944
  H        14.2902399133       11.1795795378        7.7285394978
  H        11.9078625170       10.3735336472        6.7479786908
  H        12.2633800736        8.8091432155        7.4210764331
  H        17.9162414149        8.4820196885        9.7356842761
  H        15.6542894789        8.6196958235       10.7875464245
  H         9.1944960092        9.1340375459       11.2436351709
  H         7.6673114514       10.2966092885       11.1488818771
  H         8.0054463505        9.2212563783        9.8178004776
  H         9.1753380931       12.5995122809        8.9942331126
  H         7.6864473820       11.4865110689        9.0144470821
  H         8.2248752080       12.4125753085       10.4606230688
  H        10.6672263620        4.2888519633        7.9749060371
  H        11.5816111004        5.1563019142        9.1726459914
  H        12.4554963904        9.1883560461       11.7982449453
  H        11.8173240690       11.2817868922        9.1457649005
  C        14.1197405899       10.1775907262        5.0719836037
  H        20.0621559979        9.7925429499        7.0983440705
  H         9.0001252297        7.1942125962        7.0602543111
  H        14.7198266256        9.8548951485        4.1352850718
  H        13.0452334448        9.8883899465        4.8432913655
  H        14.1603156817       11.3135202719        5.1839599414
  H        10.1388804917       11.0186950830       10.6681264102
      57
 i =     1425, time =      712.500, E =      -287.9565593791
  C        16.9571126758       10.2313866311        5.6005680479
  C        16.1592507990        9.7163495503        6.5694286145
  C        16.7083899802        9.2720346584        7.7727235755
  C        18.1251877048        9.2404074220        7.9723997487
  C        18.9379487211        9.8183767915        6.9947737597
  C        18.3270418596       10.3938742069        5.8813986503
  C        15.8005898520        8.9923703906        8.9094498127
  C        14.4661659217        9.4095130413        8.9321152532
  C        13.9305842128       10.0776877497        7.6266218180
  C        14.6700040245        9.5518535681        6.3412412687
  C        13.6383268178        9.2009530815       10.0285076718
  C        12.1265234266        9.2431792061        9.9635030732
  C        11.6616633537       10.2023795873        8.9147125623
  C        12.4068438994        9.9180963951        7.5611224686
  C        11.7238063349        7.7071012972        9.5745092113
  C        10.4854195592        7.5981121825        8.8449560641
  C         9.9027804681        8.7132620159        8.2394072950
  C        10.1782095253       10.1671008527        8.6954060043
  N         9.4101615117       10.7062888380        9.9578393808
  C         8.5561285875       11.8600767507        9.5720064836
  O        11.5883333862        9.3769485363       11.2575657361
  O        12.4763848252        6.7378412009        9.8722324795
  C        10.2769452321        6.3150186336        8.1395790914
  O         9.2743713571        6.1815930616        7.3139934333
  O         9.0632346230        8.6497309332        7.2645169748
  O        14.0537486631        8.8033855268       11.2037071094
  O        14.3312946211        8.0996428380        6.3517584887
  O        16.3609513832        8.5372336872       10.0856588173
  O        18.7204747192        8.6999029092        9.0789455238
  N        10.8159308404        5.1143664315        8.5260753309
  C         8.5032254838        9.7224996383       10.6442840495
  H        16.6601880789       10.5055575795        4.6196538373
  H        18.9849905365       10.8586213395        5.0640938568
  H         9.7644903466       10.8046991312        7.8907258657
  H        14.7673687081        7.7018008724        5.5389916643
  H        14.2957044091       11.1785765734        7.7310237473
  H        11.9062434792       10.3874677739        6.7603107878
  H        12.2636212417        8.8128518833        7.4257503210
  H        17.9218472728        8.4795927108        9.7371099967
  H        15.6626479004        8.6201493063       10.7778862332
  H         9.1947409697        9.1275696365       11.2389140006
  H         7.6736925827       10.2987296564       11.1464599287
  H         8.0065161964        9.2312040108        9.8105930057
  H         9.1793431505       12.5992374482        9.0048913645
  H         7.6847639485       11.4751896080        9.0080616987
  H         8.2248289338       12.4170966189       10.4607849760
  H        10.6734284476        4.2779816647        7.9712908123
  H        11.6069334607        5.1579464656        9.1786118852
  H        12.4485604099        9.1891970906       11.8075157528
  H        11.8182993153       11.2821028011        9.1520868075
  C        14.1175972388       10.1748987000        5.0734708339
  H        20.0649286235        9.7870484600        7.0903211562
  H         9.0079513093        7.1888256794        7.0517317951
  H        14.7264836383        9.8523428135        4.1263561461
  H        13.0385593010        9.8921773501        4.8539540750
  H        14.1585674705       11.3287325636        5.1949913781
  H        10.1360742545       11.0185087568       10.6726791697
      57
 i =     1426, time =      713.000, E =      -287.9536409084
  C        16.9576405740       10.2278225918        5.6017532126
  C        16.1591581685        9.7218873302        6.5671867116
  C        16.7065553698        9.2722258075        7.7716727183
  C        18.1263782791        9.2409577828        7.9700670463
  C        18.9383409405        9.8139038939        6.9954857310
  C        18.3270552449       10.3927950088        5.8794294620
  C        15.8011699428        8.9925147324        8.9076567197
  C        14.4658944340        9.4086385241        8.9344342681
  C        13.9255981921       10.0783798067        7.6247652354
  C        14.6707255609        9.5541814363        6.3420429587
  C        13.6386200015        9.1961168938       10.0268830033
  C        12.1286230240        9.2396389565        9.9653473502
  C        11.6616877460       10.2041615741        8.9131009650
  C        12.4078111169        9.9206757679        7.5606238820
  C        11.7227708262        7.7089038353        9.5762541420
  C        10.4840672513        7.5984535662        8.8415492638
  C         9.9039684523        8.7120551194        8.2378237907
  C        10.1782933106       10.1722756133        8.6932133417
  N         9.4110492665       10.7069596599        9.9591495961
  C         8.5554958456       11.8611419291        9.5730856105
  O        11.5845935624        9.3762660650       11.2575155063
  O        12.4776389039        6.7376621566        9.8751086528
  C        10.2757874889        6.3143401262        8.1386773722
  O         9.2675063096        6.1802148432        7.3181062427
  O         9.0655011250        8.6463040651        7.2609316851
  O        14.0550605251        8.8028264078       11.2058810778
  O        14.3359001504        8.1006444219        6.3503642411
  O        16.3572757263        8.5392726582       10.0862459127
  O        18.7210337195        8.7012251985        9.0764884982
  N        10.8197061584        5.1152646463        8.5208022382
  C         8.5039660709        9.7248385772       10.6466664215
  H        16.6535251466       10.5070979929        4.6250881206
  H        18.9914659437       10.8609733807        5.0630148082
  H         9.7616653439       10.7966095063        7.9007104894
  H        14.7712848427        7.6974379234        5.5350371435
  H        14.2989976161       11.1743847414        7.7328076410
  H        11.9036203648       10.4036312316        6.7699992363
  H        12.2641725881        8.8183618792        7.4294173199
  H        17.9316886195        8.4778723419        9.7358311411
  H        15.6687884545        8.6203122217       10.7704045447
  H         9.1934737689        9.1198212927       11.2350358160
  H         7.6828320951       10.2993456543       11.1444957279
  H         8.0074888114        9.2393258242        9.8036938254
  H         9.1819137580       12.5975006816        9.0156011778
  H         7.6841011167       11.4646290844        9.0016884898
  H         8.2245814424       12.4207016153       10.4611120187
  H        10.6789853868        4.2671977073        7.9671607693
  H        11.6323853221        5.1599856398        9.1844994983
  H        12.4394074688        9.1900950389       11.8159412126
  H        11.8210027780       11.2812895524        9.1595009439
  C        14.1154537215       10.1724514913        5.0746486353
  H        20.0643219312        9.7819319849        7.0824565420
  H         9.0157456203        7.1828718667        7.0438101233
  H        14.7307534699        9.8514016556        4.1213187136
  H        13.0347551231        9.8964085865        4.8657799086
  H        14.1568418007       11.3400532548        5.2047447938
  H        10.1318567812       11.0171439383       10.6752663140
      57
 i =     1427, time =      713.500, E =      -287.9525690889
  C        16.9585515952       10.2244065244        5.6029267415
  C        16.1587651458        9.7273357218        6.5649231811
  C        16.7046896392        9.2722973613        7.7710990805
  C        18.1275538941        9.2414195726        7.9678938859
  C        18.9389805403        9.8095492969        6.9960468418
  C        18.3274196714       10.3916974638        5.8771691563
  C        15.8018743240        8.9928211866        8.9059790382
  C        14.4656766847        9.4077821162        8.9362710613
  C        13.9208680489       10.0793571680        7.6230779279
  C        14.6711904221        9.5562237636        6.3430238889
  C        13.6389967100        9.1911224504       10.0257994398
  C        12.1307869953        9.2357910408        9.9670493620
  C        11.6617912284       10.2064411895        8.9113508193
  C        12.4088287411        9.9228506144        7.5604737821
  C        11.7220327075        7.7105910092        9.5780834160
  C        10.4827254487        7.5983805562        8.8381943614
  C         9.9048057440        8.7111443295        8.2360340621
  C        10.1782920877       10.1770882060        8.6910829109
  N         9.4119940441       10.7076943518        9.9605633970
  C         8.5549322988       11.8624388022        9.5740575031
  O        11.5810037280        9.3756778074       11.2575975019
  O        12.4786823861        6.7377588830        9.8779509042
  C        10.2746747744        6.3133669967        8.1378278660
  O         9.2605633096        6.1789217054        7.3222139131
  O         9.0678229979        8.6427978823        7.2574021702
  O        14.0563459547        8.8023892303       11.2078356689
  O        14.3405989745        8.1016337392        6.3487759598
  O        16.3537627828        8.5412965495       10.0865118946
  O        18.7212904935        8.7025500473        9.0741133161
  N        10.8236398956        5.1164346149        8.5156036984
  C         8.5046431377        9.7272704820       10.6489163528
  H        16.6452621441       10.5095286758        4.6289475944
  H        18.9954884162       10.8616380435        5.0652310745
  H         9.7599540698       10.7886076599        7.9100699737
  H        14.7736921054        7.6945048470        5.5340857355
  H        14.3000305434       11.1671641813        7.7338653465
  H        11.9000521179       10.4217945005        6.7769099456
  H        12.2649347738        8.8254585365        7.4318855480
  H        17.9454559435        8.4768666670        9.7319339951
  H        15.6718354123        8.6202891748       10.7659937442
  H         9.1906727386        9.1109460682       11.2319929379
  H         7.6942334134       10.2987033154       11.1433026046
  H         8.0084259489        9.2456673863        9.7974573945
  H         9.1831518466       12.5945309405        9.0260023545
  H         7.6848590679       11.4552413765        8.9956743429
  H         8.2240538072       12.4232756472       10.4615776783
  H        10.6839237767        4.2573610817        7.9629642823
  H        11.6561868874        5.1624963827        9.1889930828
  H        12.4281252276        9.1910501273       11.8233319611
  H        11.8254174869       11.2793608927        9.1678925890
  C        14.1133516459       10.1703309749        5.0755057874
  H        20.0604386845        9.7772074143        7.0749102110
  H         9.0232672001        7.1765228904        7.0365775119
  H        14.7323005910        9.8521801183        4.1205127644
  H        13.0337942372        9.9009688002        4.8785434151
  H        14.1551431123       11.3466986053        5.2129830890
  H        10.1264795828       11.0147058076       10.6759606757
      57
 i =     1428, time =      714.000, E =      -287.9537241681
  C        16.9598504299       10.2211812463        5.6040277125
  C        16.1580589460        9.7326442380        6.5627129767
  C        16.7028194304        9.2722627189        7.7709823596
  C        18.1286719242        9.2417792229        7.9659005009
  C        18.9398441744        9.8053491152        6.9964043818
  C        18.3281457609       10.3905687934        5.8746522489
  C        15.8026809438        8.9932905579        8.9044375867
  C        14.4655109894        9.4069499240        8.9375899118
  C        13.9164469108       10.0805893307        7.6215823932
  C        14.6713922796        9.5579715073        6.3441625911
  C        13.6394595771        9.1859881375       10.0252970124
  C        12.1329752912        9.2316657303        9.9685826614
  C        11.6619895115       10.2091853813        8.9095014931
  C        12.4098569175        9.9246690259        7.5606503004
  C        11.7215880517        7.7121348283        9.5799827570
  C        10.4814553171        7.5978958359        8.8349091994
  C         9.9052663952        8.7105445294        8.2340362243
  C        10.1782394926       10.1814460275        8.6891011747
  N         9.4129771116       10.7084868009        9.9620667016
  C         8.5544055528       11.8639175356        9.5749248767
  O        11.5775591234        9.3751851510       11.2578080300
  O        12.4795040778        6.7381388589        9.8807537443
  C        10.2735882016        6.3120889080        8.1370498324
  O         9.2535777579        6.1777130003        7.3263027531
  O         9.0701940213        8.6392345051        7.2539408079
  O        14.0575989916        8.8020736581       11.2095573708
  O        14.3453850434        8.1026047160        6.3470035860
  O        16.3504637573        8.5432933347       10.0864153733
  O        18.7212793899        8.7038763623        9.0718122584
  N        10.8278075144        5.1178218955        8.5105318797
  C         8.5052890397        9.7297326021       10.6509694585
  H        16.6355625120       10.5128027165        4.6313452853
  H        18.9969983968       10.8606029826        5.0706593146
  H         9.7589401771       10.7814664212        7.9178896611
  H        14.7746172215        7.6930959476        5.5361187828
  H        14.2988202317       11.1572701491        7.7342074023
  H        11.8957773756       10.4415955832        6.7812635064
  H        12.2657849027        8.8338157308        7.4329906575
  H        17.9626172805        8.4764952104        9.7257230677
  H        15.6711984228        8.6201616841       10.7652013177
  H         9.1863276561        9.1011120540       11.2297255859
  H         7.7072868284       10.2971555425       11.1432326976
  H         8.0093938303        9.2503506904        9.7922108211
  H         9.1832592438       12.5906450333        9.0357427138
  H         7.6873184703       11.4473333467        8.9902813945
  H         8.2231680459       12.4247530386       10.4621695085
  H        10.6882924992        4.2492143128        7.9590949002
  H        11.6770264045        5.1655649531        9.1911233621
  H        12.4148778600        9.1920494470       11.8296393067
  H        11.8315094630       11.2763966689        9.1771670129
  C        14.1113256072       10.1685912879        5.0760568895
  H        20.0536311818        9.7728605502        7.0678156716
  H         9.0303126381        7.1699403625        7.0300682975
  H        14.7309752188        9.8546856082        4.1240060433
  H        13.0354338243        9.9057181462        4.8920277857
  H        14.1534754026       11.3482590763        5.2195625359
  H        10.1203073164       11.0113651374       10.6749942101
      57
 i =     1429, time =      714.500, E =      -287.9567855185
  C        16.9615532489       10.2181391421        5.6050026781
  C        16.1570201243        9.7378490806        6.5605947524
  C        16.7009410818        9.2721363754        7.7712956607
  C        18.1297080385        9.2420313295        7.9640706375
  C        18.9409032743        9.8012689201        6.9965149867
  C        18.3292428242       10.3893696946        5.8718857768
  C        15.8035812280        8.9939298353        8.9030328946
  C        14.4653898296        9.4061333084        8.9383841495
  C        13.9123081551       10.0820507831        7.6202733664
  C        14.6713285239        9.5594454356        6.3454555543
  C        13.6400206325        9.1806522048       10.0253942537
  C        12.1351847236        9.2272260004        9.9699470921
  C        11.6623013439       10.2123978942        8.9075624484
  C        12.4108617405        9.9262313139        7.5611144564
  C        11.7214213103        7.7135358507        9.5819666668
  C        10.4802948565        7.5969987785        8.8316557711
  C         9.9053365962        8.7102536478        8.2318000644
  C        10.1781701372       10.1853342697        8.6873195049
  N         9.4139872332       10.7093379579        9.9636595411
  C         8.5538791680       11.8655498795        9.5757119510
  O        11.5741925455        9.3747828459       11.2581407679
  O        12.4801088788        6.7388127662        9.8835576342
  C        10.2724900799        6.3104789993        8.1363502016
  O         9.2464790230        6.1765680913        7.3304215837
  O         9.0726439455        8.6355817990        7.2505041158
  O        14.0588378838        8.8018723464       11.2110644132
  O        14.3503304803        8.1035751420        6.3450459784
  O        16.3473512028        8.5452866651       10.0859386369
  O        18.7210518868        8.7052296565        9.0695263384
  N        10.8323293218        5.1194020383        8.5055404546
  C         8.5059557071        9.7321936826       10.6527946810
  H        16.6245078469       10.5168760118        4.6325981924
  H        18.9961186402       10.8579472242        5.0791188882
  H         9.7581820197       10.7758099312        7.9234206414
  H        14.7742424603        7.6931441882        5.5408832608
  H        14.2954397140       11.1450817784        7.7338737655
  H        11.8911132696       10.4628367055        6.7835792798
  H        12.2665931486        8.8431376713        7.4325897965
  H        17.9826617954        8.4765838430        9.7176328277
  H        15.6666302100        8.6199695159       10.7681527869
  H         9.1803652230        9.0903557012       11.2281152620
  H         7.7214955168       10.2951055834       11.1446792684
  H         8.0104609434        9.2535881199        9.7881787525
  H         9.1825036129       12.5861636358        9.0446057597
  H         7.6916851738       11.4410219894        8.9856171096
  H         8.2218327317       12.4251173811       10.4628984755
  H        10.6922000054        4.2432435706        7.9558125599
  H        11.6942742183        5.1693204540        9.1902520939
  H        12.3997072420        9.1930789663       11.8350184308
  H        11.8393325016       11.2724810488        9.1873809843
  C        14.1093789202       10.1672452681        5.0763423879
  H        20.0443566144        9.7688027369        7.0611952395
  H         9.0368006605        7.1631879423        7.0241982167
  H        14.7267451472        9.8588899936        4.1317178098
  H        13.0392903705        9.9105582237        4.9062109149
  H        14.1518218108       11.3446087670        5.2244854261
  H        10.1137134093       11.0072934136       10.6727067302
      57
 i =     1430, time =      715.000, E =      -287.9608637579
  C        16.9636319375       10.2153464945        5.6057680819
  C        16.1556546361        9.7428650893        6.5586555854
  C        16.6990944843        9.2719360879        7.7720061795
  C        18.1306136394        9.2421653800        7.9624290297
  C        18.9420882316        9.7973684280        6.9963336694
  C        18.3306856306       10.3880794220        5.8689515135
  C        15.8045473084        8.9947320631        8.9018037771
  C        14.4653055574        9.4053415988        8.9386298142
  C        13.9085163297       10.0836690168        7.6191749784
  C        14.6709953106        9.5606296567        6.3468708062
  C        13.6406818304        9.1751779355       10.0261012091
  C        12.1373624427        9.2225340526        9.9711104032
  C        11.6627394494       10.2160065875        8.9055869341
  C        12.4117794018        9.9276155756        7.5618074528
  C        11.7215206815        7.7147632516        9.5840027486
  C        10.4793056013        7.5957086178        8.8284707310
  C         9.9050023431        8.7102732440        8.2293482160
  C        10.1781167732       10.1886549805        8.6858217527
  N         9.4149827046       10.7102245877        9.9652966050
  C         8.5533351275       11.8672712846        9.5764302848
  O        11.5709101444        9.3744777280       11.2585766910
  O        12.4804872031        6.7397767287        9.8863380157
  C        10.2713683948        6.3085489510        8.1357517541
  O         9.2393680297        6.1754915196        7.3345190036
  O         9.0751446531        8.6318948722        7.2471291160
  O        14.0600557465        8.8017821822       11.2123412028
  O        14.3553883821        8.1045488488        6.3429623381
  O        16.3444457920        8.5472568325       10.0850982529
  O        18.7206808996        8.7066104233        9.0672336124
  N        10.8372047304        5.1211266546        8.5006889325
  C         8.5066858180        9.7345601018       10.6543182571
  H        16.6124862351       10.5215785960        4.6331018603
  H        18.9931269169       10.8539038217        5.0900809639
  H         9.7573093673       10.7723016231        7.9258946480
  H        14.7728807248        7.6944593296        5.5477832945
  H        14.2900943441       11.1314240517        7.7329290708
  H        11.8865755929       10.4847304921        6.7844393814
  H        12.2671929509        8.8528379330        7.4305356127
  H        18.0043585985        8.4768599098        9.7085299392
  H        15.6583346043        8.6197141388       10.7745042968
  H         9.1728459499        9.0789738133       11.2270744070
  H         7.7359868685       10.2930470953       11.1480442042
  H         8.0116477552        9.2555034655        9.7856589519
  H         9.1812062099       12.5815513136        9.0521515380
  H         7.6979684007       11.4365246499        8.9818338560
  H         8.2199844131       12.4243545448       10.4637722141
  H        10.6956446778        4.2399446031        7.9533740750
  H        11.7071614866        5.1737941493        9.1859770448
  H        12.3830800715        9.1940815876       11.8395918252
  H        11.8487678822       11.2678209153        9.1983656422
  C        14.1075614277       10.1663302059        5.0764094931
  H        20.0334647665        9.7650396308        7.0552327157
  H         9.0425019862        7.1564919968        7.0190174926
  H        14.7197840197        9.8646111275        4.1432279258
  H        13.0447620427        9.9152464978        4.9207307510
  H        14.1502103325       11.3358861946        5.2276577707
  H        10.1073135472       11.0027940335       10.6695842481
      57
 i =     1431, time =      715.500, E =      -287.9648558145
  C        16.9660516500       10.2128499540        5.6062487422
  C        16.1539744158        9.7476371483        6.5569651698
  C        16.6973094784        9.2716811192        7.7730736580
  C        18.1313490942        9.2421757851        7.9609855049
  C        18.9433163166        9.7936823533        6.9958253584
  C        18.3324348939       10.3866643873        5.8659334049
  C        15.8055554960        8.9956900131        8.9007820018
  C        14.4652458611        9.4045786066        8.9383230012
  C        13.9051012948       10.0853606972        7.6182984557
  C        14.6703935486        9.5615206858        6.3483808871
  C        13.6414476409        9.1696082006       10.0274052104
  C        12.1394687374        9.2176343252        9.9720524148
  C        11.6633158087       10.2199433763        8.9036185567
  C        12.4125516257        9.9289191335        7.5626647971
  C        11.7218668115        7.7157984318        9.5860660063
  C        10.4785362840        7.5940503425        8.8253714377
  C         9.9042616876        8.7105918547        8.2267002750
  C        10.1781024959       10.1913578640        8.6846578179
  N         9.4159221562       10.7111232313        9.9669325494
  C         8.5527615118       11.8690268800        9.5771014203
  O        11.5676949818        9.3742749249       11.2590902089
  O        12.4806378309        6.7410233595        9.8890842236
  C        10.2702057453        6.3063126291        8.1352717007
  O         9.2323153700        6.1744757698        7.3385596248
  O         9.0776787003        8.6282139527        7.2438346573
  O        14.0612558605        8.8017956329       11.2133870393
  O        14.3605117971        8.1055428095        6.3408201414
  O        16.3417278482        8.5491963055       10.0839381506
  O        18.7202580148        8.7080318446        9.0648843808
  N        10.8424313410        5.1229651743        8.4960024865
  C         8.5075246200        9.7367519214       10.6554865114
  H        16.5998939889       10.5267248634        4.6333330578
  H        18.9884973902       10.8488295369        5.1028310405
  H         9.7560680182       10.7713485589        7.9248655026
  H        14.7709870710        7.6966967550        5.5559644199
  H        14.2830841353       11.1172682842        7.7314705618
  H        11.8826860524       10.5065360726        6.7845050592
  H        12.2674143765        8.8623212583        7.4267135962
  H        18.0262731836        8.4769418129        9.6995295885
  H        15.6468837266        8.6193653182       10.7834954097
  H         9.1638486959        9.0672324353       11.2264930098
  H         7.7499594146       10.2914656596       11.1536939395
  H         8.0129450542        9.2562516497        9.7848527970
  H         9.1797113997       12.5772669576        9.0580218797
  H         7.7060492240       11.4339287719        8.9789706236
  H         8.2175663250       12.4224926947       10.4648084914
  H        10.6986364227        4.2395634507        7.9519106057
  H        11.7153439207        5.1789956882        9.1781612122
  H        12.3655058740        9.1949847076       11.8436206573
  H        11.8596971739       11.2626453741        9.2099899601
  C        14.1059084135       10.1658582633        5.0763266535
  H        20.0219594845        9.7615500830        7.0500674348
  H         9.0472445723        7.1500492459        7.0145312309
  H        14.7104405211        9.8715825454        4.1578688627
  H        13.0511147307        9.9195412114        4.9352817743
  H        14.1486667320       11.3225350253        5.2290777624
  H        10.1017487475       10.9981857539       10.6661907128
      57
 i =     1432, time =      716.000, E =      -287.9679560031
  C        16.9688095410       10.2106485650        5.6063855102
  C        16.1519701682        9.7521968481        6.5555564128
  C        16.6955836964        9.2713871453        7.7744729996
  C        18.1318909502        9.2420592914        7.9597214002
  C        18.9445142542        9.7901778692        6.9949530996
  C        18.3344664059       10.3850588362        5.8628754229
  C        15.8066003633        8.9968120018        8.8999813303
  C        14.4651940890        9.4038335933        8.9374645625
  C        13.9020227095       10.0870576945        7.6176358456
  C        14.6695161484        9.5621325942        6.3499845502
  C        13.6423361350        9.1638927868       10.0292999912
  C        12.1415030853        9.2124871528        9.9727731873
  C        11.6640514359       10.2242033250        8.9016655681
  C        12.4131379624        9.9302621680        7.5636381509
  C        11.7224431870        7.7166442811        9.5881660225
  C        10.4780146144        7.5920251647        8.8223196016
  C         9.9031084248        8.7111959027        8.2238348139
  C        10.1781364610       10.1934672990        8.6838278427
  N         9.4167797189       10.7120240638        9.9685470430
  C         8.5521474557       11.8707989437        9.5777619873
  O        11.5644694114        9.3741772595       11.2596580143
  O        12.4805649643        6.7425633592        9.8918332739
  C        10.2689655306        6.3037523383        8.1349161682
  O         9.2252635495        6.1734887409        7.3425805373
  O         9.0802729716        8.6245157782        7.2405802912
  O        14.0624660643        8.8019033384       11.2142245548
  O        14.3657246009        8.1065982186        6.3386626326
  O        16.3391166003        8.5511322131       10.0824991825
  O        18.7198802643        8.7095372175        9.0623749429
  N        10.8480782754        5.1249320116        8.4914185910
  C         8.5085246882        9.7387347091       10.6562789221
  H        16.5869368642       10.5322074264        4.6337800276
  H        18.9827975994       10.8431124854        5.1166876036
  H         9.7543534937       10.7730726766        7.9202149145
  H        14.7690929326        7.6994302285        5.5645004490
  H        14.2746690021       11.1035010132        7.7295943688
  H        11.8798714723       10.5279028633        6.7844101184
  H        12.2670917714        8.8711606122        7.4209660214
  H        18.0471504221        8.4763610031        9.6918073704
  H        15.6328656574        8.6188730957       10.7942755175
  H         9.1533334366        9.0551967882       11.2262513129
  H         7.7629436814       10.2907593327       11.1620213273
  H         8.0143268136        9.2559935680        9.7858730371
  H         9.1783227747       12.5736694541        9.0620148824
  H         7.7158228148       11.4331932809        8.9769323330
  H         8.2144901766       12.4195536764       10.4660471962
  H        10.7012242658        4.2421347528        7.9514231332
  H        11.7188905398        5.1849873185        9.1667405934
  H        12.3472805654        9.1957109956       11.8475273172
  H        11.8721709406       11.2571095015        9.2223213088
  C        14.1044175494       10.1658178950        5.0761781266
  H        20.0107659915        9.7582502042        7.0457395999
  H         9.0509597418        7.1439407358        7.0106622486
  H        14.6990784165        9.8795650757        4.1749686919
  H        13.0576398901        9.9232624976        4.9498175094
  H        14.1471964873       11.3050487225        5.2288224527
  H        10.0975692928       10.9937113276       10.6630569951
      57
 i =     1433, time =      716.500, E =      -287.9698240622
  C        16.9718251842       10.2087973604        5.6061238357
  C        16.1496896279        9.7564572657        6.5544940708
  C        16.6939594325        9.2710775964        7.7761440538
  C        18.1322027710        9.2418160060        7.9586507862
  C        18.9455722760        9.7869133235        6.9937056769
  C        18.3366921869       10.3832305527        5.8599117397
  C        15.8076501891        8.9980781983        8.8994374341
  C        14.4651322846        9.4031145029        8.9360805957
  C        13.8993161764       10.0886370360        7.6171961362
  C        14.6683783797        9.5624619938        6.3516395815
  C        13.6433430664        9.1581339031       10.0317212768
  C        12.1434131687        9.2071867580        9.9732552454
  C        11.6649489634       10.2286697967        8.8997867147
  C        12.4134873720        9.9317214662        7.5646602372
  C        11.7232182445        7.7172824048        9.5902563427
  C        10.4777781459        7.5896878427        8.8193557204
  C         9.9015693596        8.7120523704        8.2208086767
  C        10.1782123694       10.1949731238        8.6833266057
  N         9.4175097923       10.7128938312        9.9700783106
  C         8.5515111483       11.8725334757        9.5784323801
  O        11.5612376773        9.3741923862       11.2602369745
  O        12.4802746863        6.7443667760        9.8945496041
  C        10.2676433586        6.3009208324        8.1347001608
  O         9.2183316613        6.1725210794        7.3465191375
  O         9.0828874454        8.6208731779        7.2374086484
  O        14.0636858403        8.8020924050       11.2148568018
  O        14.3709088863        8.1077335571        6.3365959625
  O        16.3365972106        8.5530401982       10.0808640225
  O        18.7196568763        8.7111332804        9.0596621240
  N        10.8540509937        5.1270043096        8.4869913206
  C         8.5096998910        9.7404327828       10.6566669289
  H        16.5741658222       10.5377828735        4.6348807234
  H        18.9768875826       10.8373914750        5.1304578450
  H         9.7522883039       10.7773013574        7.9122693250
  H        14.7678435883        7.7020894015        5.5721146279
  H        14.2653762975       11.0914843411        7.7274582638
  H        11.8785806153       10.5479634550        6.7847078836
  H        12.2660716099        8.8787499675        7.4132932463
  H        18.0651377579        8.4746206576        9.6868235049
  H        15.6172723777        8.6182023920       10.8056501355
  H         9.1415611852        9.0432392835       11.2262475950
  H         7.7742864224       10.2912341456       11.1731078310
  H         8.0156894081        9.2548717249        9.7887458816
  H         9.1773310951       12.5711563397        9.0638820654
  H         7.7268271455       11.4342359814        8.9756034522
  H         8.2107533402       12.4156462907       10.4674978789
  H        10.7033703854        4.2474560943        7.9518345786
  H        11.7179849046        5.1916460072        9.1521063118
  H        12.3292416145        9.1961446256       11.8516963970
  H        11.8859084177       11.2515081951        9.2351054336
  C        14.1031129018       10.1661858339        5.0760680342
  H        20.0011451147        9.7551458896        7.0424012562
  H         9.0534911015        7.1384021209        7.0074440391
  H        14.6865205365        9.8880230071        4.1931686498
  H        13.0634371011        9.9261265901        4.9639249569
  H        14.1458517091       11.2846369090        5.2270143703
  H        10.0953945026       10.9897070406       10.6607589152
      57
 i =     1434, time =      717.000, E =      -287.9707878988
  C        16.9750897371       10.2072886863        5.6054236303
  C        16.1471297393        9.7604575578        6.5537990078
  C        16.6924308923        9.2707676598        7.7780677959
  C        18.1322637714        9.2414427209        7.9577532459
  C        18.9464176635        9.7838503856        6.9920503514
  C        18.3390733871       10.3810967475        5.8570982992
  C        15.8087029983        8.9995014928        8.8991638869
  C        14.4650388819        9.4024081303        8.9341749671
  C        13.8969313058       10.0900183764        7.6169711703
  C        14.6669706633        9.5625208191        6.3533488735
  C        13.6444890081        9.1522791746       10.0346500920
  C        12.1452038327        9.2016850461        9.9735020642
  C        11.6660324361       10.2333448943        8.8979868513
  C        12.4135702460        9.9333957294        7.5656985628
  C        11.7241765670        7.7177182060        9.5923471222
  C        10.4778467263        7.5870371738        8.8164355982
  C         9.8996420695        8.7131421664        8.2176028483
  C        10.1783122277       10.1959398362        8.6831027667
  N         9.4180979265       10.7137264526        9.9715148048
  C         8.5508686788       11.8742380860        9.5791503693
  O        11.5579155316        9.3743271572       11.2607966220
  O        12.4797708319        6.7464456355        9.8972724490
  C        10.2662002316        6.2978036244        8.1346286665
  O         9.2114365160        6.1715356436        7.3504291303
  O         9.0855538430        8.6172557269        7.2342703818
  O        14.0649510213        8.8023524501       11.2153119057
  O        14.3760894100        8.1089973065        6.3346667759
  O        16.3340870622        8.5549473717       10.0790723087
  O        18.7196737097        8.7128652093        9.0566441360
  N        10.8603928369        5.1292269407        8.4826444625
  C         8.5110740339        9.7418400099       10.6566598679
  H        16.5617672004       10.5433782347        4.6370141073
  H        18.9715732180       10.8322222427        5.1432342712
  H         9.7501079399       10.7836965148        7.9015056761
  H        14.7678299008        7.7041749081        5.5777659992
  H        14.2555168596       11.0822349049        7.7251698441
  H        11.8791161538       10.5665044452        6.7858416895
  H        12.2642034249        8.8848338023        7.4035507302
  H        18.0791641646        8.4712560757        9.6856617933
  H        15.6006365871        8.6173173373       10.8167868032
  H         9.1285322997        9.0313858187       11.2263904785
  H         7.7839070460       10.2930195423       11.1871264798
  H         8.0169243054        9.2529920872        9.7934644945
  H         9.1769094334       12.5699396613        9.0635631747
  H         7.7387761817       11.4368984487        8.9747409842
  H         8.2062743389       12.4108041252       10.4692025214
  H        10.7050874069        4.2552331413        7.9529685424
  H        11.7131302201        5.1989923298        9.1344971551
  H        12.3117461896        9.1961771519       11.8566470594
  H        11.9009678105       11.2459625877        9.2484251992
  C        14.1019592860       10.1669217176        5.0761109930
  H        19.9939873744        9.7521589758        7.0400824957
  H         9.0547930924        7.1334886904        7.0048192955
  H        14.6734328986        9.8965531052        4.2113481542
  H        13.0678349549        9.9279604544        4.9776097919
  H        14.1446526449       11.2623119258        5.2238112474
  H        10.0956229677       10.9863330436       10.6596792438
      57
 i =     1435, time =      717.500, E =      -287.9714619557
  C        16.9785039586       10.2061522794        5.6042758106
  C        16.1443598650        9.7641312683        6.5535052913
  C        16.6910319725        9.2704804950        7.7801772027
  C        18.1320519679        9.2409458648        7.9570325907
  C        18.9469701714        9.7810316137        6.9900009397
  C        18.3415076246       10.3786294072        5.8545640989
  C        15.8097294300        9.0010593360        8.8991800704
  C        14.4648933163        9.4017193780        8.9318029604
  C        13.8948837444       10.0910901549        7.6169613905
  C        14.6653204125        9.5623184023        6.3550708105
  C        13.6457637653        9.1464343424       10.0379835395
  C        12.1468334471        9.1960797749        9.9735118075
  C        11.6672984181       10.2381092645        8.8963190377
  C        12.4133598612        9.9353191280        7.5667007386
  C        11.7252772741        7.7179460583        9.5943916093
  C        10.4782337004        7.5841414114        8.8135934765
  C         9.8973784161        8.7144152153        8.2142859453
  C        10.1784069859       10.1964170631        8.6830949554
  N         9.4185260472       10.7144980004        9.9728171603
  C         8.5502686450       11.8758895364        9.5799323134
  O        11.5545110441        9.3745858003       11.2612916523
  O        12.4790705896        6.7487557216        9.8999677736
  C        10.2646361483        6.2944730708        8.1347064316
  O         9.2046723908        6.1705225351        7.3542647069
  O         9.0882328778        8.6137273238        7.2311966195
  O        14.0662665734        8.8026658166       11.2156079675
  O        14.3811599403        8.1103995814        6.3329615973
  O        16.3315787115        8.5568279625       10.0772039427
  O        18.7199855387        8.7147216799        9.0533285557
  N        10.8669583796        5.1315975626        8.4784104192
  C         8.5126147747        9.7429302823       10.6562857154
  H        16.5502378425       10.5487999913        4.6404106663
  H        18.9678293862       10.8283202534        5.1537611892
  H         9.7482161604       10.7916037297        7.8888807517
  H        14.7695532348        7.7052211130        5.5804355235
  H        14.2456340237       11.0769308530        7.7228841928
  H        11.8816914513       10.5829044953        6.7881099083
  H        12.2614065943        8.8891491980        7.3918757118
  H        18.0882814887        8.4660575080        9.6889772166
  H        15.5838066269        8.6162220255       10.8266956873
  H         9.1146247485        9.0199560977       11.2266046733
  H         7.7917103136       10.2960175782       11.2037092499
  H         8.0178475681        9.2504800272        9.7998351737
  H         9.1771412915       12.5701555056        9.0611008414
  H         7.7509848045       11.4409008432        8.9740586045
  H         8.2010976527       12.4051920625       10.4711524679
  H        10.7063206130        4.2648111203        7.9545389427
  H        11.7052234720        5.2068430610        9.1148108488
  H        12.2955753470        9.1956988993       11.8627413687
  H        11.9170013212       11.2407056678        9.2620017505
  C        14.1009303055       10.1679456125        5.0764307394
  H        19.9901880339        9.7493008220        7.0388690137
  H         9.0547946002        7.1293673630        7.0028212740
  H        14.6609524188        9.9044524157        4.2277140343
  H        13.0701693167        9.9285685424        4.9905339126
  H        14.1436595181       11.2399737135        5.2195001388
  H        10.0984803796       10.9837608641       10.6600600717
      57
 i =     1436, time =      718.000, E =      -287.9723844584
  C        16.9819947064       10.2053905704        5.6026887623
  C        16.1414332223        9.7674603417        6.5536247812
  C        16.6897770733        9.2702350937        7.7824233781
  C        18.1315531985        9.2403310796        7.9564794132
  C        18.9471907232        9.7784623074        6.9875678333
  C        18.3439245368       10.3757932006        5.8523900814
  C        15.8107117664        9.0027424929        8.8994930079
  C        14.4646746654        9.4010452371        8.9290126387
  C        13.8931643790       10.0917799930        7.6171637917
  C        14.6634469626        9.5618707777        6.3567812441
  C        13.6471640748        9.1406492160       10.0416328979
  C        12.1482832551        9.1904166660        9.9732920828
  C        11.6687508247       10.2428915630        8.8948159423
  C        12.4128423464        9.9375127759        7.5676324564
  C        11.7264850572        7.7179706397        9.5963633912
  C        10.4789421449        7.5810477356        8.8108328382
  C         9.8948219072        8.7158262557        8.2109003031
  C        10.1784658367       10.1964796517        8.6832275635
  N         9.4188005665       10.7151997079        9.9739766902
  C         8.5497659133       11.8774968769        9.5807962379
  O        11.5510103823        9.3749704990       11.2616881770
  O        12.4781912404        6.7512659782        9.9026281211
  C        10.2629392877        6.2909790956        8.1349331836
  O         9.1980624435        6.1694656143        7.3580212463
  O         9.0909102170        8.6103121447        7.2281831759
  O        14.0676509472        8.8030159556       11.2157733546
  O        14.3860794941        8.1119475166        6.3315208151
  O        16.3290497419        8.5586735294       10.0753141850
  O        18.7205985953        8.7166888784        9.0497434236
  N        10.8736372976        5.1341404702        8.4742654388
  C         8.5142814692        9.7437160420       10.6555995469
  H        16.5398990290       10.5539495968        4.6451853891
  H        18.9664475778       10.8262559029        5.1610889762
  H         9.7470342736       10.8003310762        7.8753767314
  H        14.7732895309        7.7049986139        5.5795878913
  H        14.2360905002       11.0763290649        7.7207029530
  H        11.8863978550       10.5968748541        6.7916781370
  H        12.2576323571        8.8917215187        7.3783900940
  H        18.0924754979        8.4590874336        9.6966275535
  H        15.5673295685        8.6149319122       10.8346988689
  H         9.1001399740        9.0091169210       11.2268360825
  H         7.7979603398       10.2999494964       11.2223938313
  H         8.0182568890        9.2474277372        9.8076127174
  H         9.1779817906       12.5717768633        9.0566866737
  H         7.7628233521       11.4459190203        8.9732062405
  H         8.1952489332       12.3989454428       10.4733414280
  H        10.7070234643        4.2754419235        7.9561968639
  H        11.6954926210        5.2150851768        9.0940420828
  H        12.2811896778        9.1946300226       11.8702689809
  H        11.9337777028       11.2358611825        9.2756679932
  C        14.0999650265       10.1691562065        5.0771443573
  H        19.9901808229        9.7465635890        7.0387859281
  H         9.0534794997        7.1261101277        7.0014657145
  H        14.6501056869        9.9110886900        4.2406367097
  H        13.0700659480        9.9278491477        5.0025325678
  H        14.1429213936       11.2195489403        5.2143986779
  H        10.1039235660       10.9820160196       10.6618892739
      57
 i =     1437, time =      718.500, E =      -287.9737514271
  C        16.9854972364       10.2049937410        5.6006869745
  C        16.1384000243        9.7704437250        6.5541572205
  C        16.6886726403        9.2700481521        7.7847661831
  C        18.1307577165        9.2396040304        7.9560796498
  C        18.9470791536        9.7761341681        6.9847645614
  C        18.3462824861       10.3725647473        5.8506181051
  C        15.8116362447        9.0045475445        8.9001019103
  C        14.4643629461        9.4003799271        8.9258502111
  C        13.8917638489       10.0920534997        7.6175775707
  C        14.6613678594        9.5611969432        6.3584625617
  C        13.6486869037        9.1349565426       10.0455119999
  C        12.1495433248        9.1847249327        9.9728549269
  C        11.6703957269       10.2476395967        8.8935035612
  C        12.4120122117        9.9399756797        7.5684695974
  C        11.7277656100        7.7178014716        9.5982417305
  C        10.4799688676        7.5777960137        8.8081477983
  C         9.8920150897        8.7173312621        8.2074815608
  C        10.1784607744       10.1962069816        8.6834249227
  N         9.4189460445       10.7158315414        9.9750039399
  C         8.5494214702       11.8790863981        9.5817561606
  O        11.5474039374        9.3754807595       11.2619637320
  O        12.4771508562        6.7539474028        9.9052538394
  C        10.2610947674        6.2873664723        8.1353058214
  O         9.1916056943        6.1683498911        7.3617050774
  O         9.0935782719        8.6070205141        7.2252129376
  O        14.0691271610        8.8033868779       11.2158405729
  O        14.3908393043        8.1136336909        6.3303463196
  O        16.3264797653        8.5604799748       10.0734445859
  O        18.7214772227        8.7187395562        9.0459538269
  N        10.8803170691        5.1368877567        8.4701582442
  C         8.5160238611        9.7442307080       10.6546744604
  H        16.5309762015       10.5587892646        4.6513326666
  H        18.9679459444       10.8263993141        5.1646170035
  H         9.7469557262       10.8092111749        7.8619360051
  H        14.7790484698        7.7035584814        5.5752209943
  H        14.2270843213       11.0807356620        7.7186743023
  H        11.8932283622       10.6083131570        6.7965864785
  H        12.2528683698        8.8928000637        7.3632459083
  H        18.0924644560        8.4506958535        9.7077363856
  H        15.5515662489        8.6134720471       10.8403476300
  H         9.0853692935        8.9989655280       11.2270520999
  H         7.8031256780       10.3044064169       11.2426036595
  H         8.0179300616        9.2439004207        9.8165045807
  H         9.1792793258       12.5746515003        9.0506232811
  H         7.7736895308       11.4516109917        8.9718106789
  H         8.1887568702       12.3921872319       10.4757544413
  H        10.7071445164        4.2863140761        7.9575606568
  H        11.6854785433        5.2236555781        9.0733617425
  H        12.2687972707        9.1929323316       11.8793593388
  H        11.9510926361       11.2314777018        9.2892796561
  C        14.0989873411       10.1704349809        5.0783481402
  H        19.9939485687        9.7439445290        7.0398235219
  H         9.0508609838        7.1237327866        7.0007787135
  H        14.6417480981        9.9159147276        4.2487413008
  H        13.0674310945        9.9257815213        5.0135101793
  H        14.1424813892       11.2029868069        5.2088326418
  H        10.1116722952       10.9810129397       10.6649287341
      57
 i =     1438, time =      719.000, E =      -287.9755102807
  C        16.9889799524       10.2049421882        5.5982918236
  C        16.1352853911        9.7731116406        6.5550996292
  C        16.6877119771        9.2699333208        7.7871911721
  C        18.1296515930        9.2387645465        7.9558135135
  C        18.9466695349        9.7740132966        6.9815857452
  C        18.3485916806       10.3689140172        5.8492350083
  C        15.8124982078        9.0064900114        8.9010057423
  C        14.4639368910        9.3997108858        8.9223339383
  C        13.8906692069       10.0919169779        7.6182098656
  C        14.6590829135        9.5603118670        6.3601144503
  C        13.6503401868        9.1293362067       10.0495672662
  C        12.1506182374        9.1789803202        9.9722106193
  C        11.6722540653       10.2523506807        8.8923952089
  C        12.4108630220        9.9427060000        7.5692020414
  C        11.7290945272        7.7174495335        9.6000223294
  C        10.4813142710        7.5743951382        8.8055083250
  C         9.8889785763        8.7188994906        8.2040350044
  C        10.1783694309       10.1956714251        8.6836202393
  N         9.4190013009       10.7164041077        9.9759305171
  C         8.5492954958       11.8807068133        9.5828280741
  O        11.5436643507        9.3761173692       11.2621105580
  O        12.4759593251        6.7567927045        9.9078697064
  C        10.2590719116        6.2836497851        8.1358213692
  O         9.1852422641        6.1671539702        7.3653550474
  O         9.0962523506        8.6038300647        7.2222384315
  O        14.0707326079        8.8037661599       11.2158446471
  O        14.3954910318        8.1154480334        6.3293981133
  O        16.3238321187        8.5622589369       10.0716123861
  O        18.7225661709        8.7208520392        9.0420212951
  N        10.8869328433        5.1398936352        8.4659848715
  C         8.5178012783        9.7445226400       10.6535863369
  H        16.5235495927       10.5633717206        4.6587843353
  H        18.9725065771       10.8288664773        5.1641815157
  H         9.7483164835       10.8177193792        7.8492951438
  H        14.7866373411        7.7012099185        5.5677929908
  H        14.2185782302       11.0900251813        7.7167763063
  H        11.9021525471       10.6173456861        6.8028017638
  H        12.2470941210        8.8928162828        7.3465059231
  H        18.0894029731        8.4413740695        9.7210271589
  H        15.5366263378        8.6118596224       10.8434088483
  H         9.0704843006        8.9894749177       11.2272408915
  H         7.8078136020       10.3089481254       11.2638566709
  H         8.0166261190        9.2399131957        9.8262605919
  H         9.1808155221       12.5785637023        9.0432404690
  H         7.7831220176       11.4576936275        8.9694999373
  H         8.1816032669       12.3849744249       10.4783855205
  H        10.7066296973        4.2966995884        7.9582609545
  H        11.6768922709        5.2326175552        9.0539187412
  H        12.2582666551        9.1906025901       11.8900190608
  H        11.9688862756       11.2275075477        9.3028020965
  C        14.0979144321       10.1716679152        5.0801135205
  H        20.0010944811        9.7414307204        7.0419553128
  H         9.0469474839        7.1221879374        7.0008008699
  H        14.6363710617        9.9185639381        4.2511604933
  H        13.0624048784        9.9224010943        5.0234930275
  H        14.1423696609       11.1919587966        5.2030520513
  H        10.1213279060       10.9805766857       10.6687929862
      57
 i =     1439, time =      719.500, E =      -287.9775058657
  C        16.9923633073       10.2052140157        5.5955703402
  C        16.1321608599        9.7754567004        6.5564316776
  C        16.6869005465        9.2699051039        7.7896535669
  C        18.1282382343        9.2378247759        7.9556637464
  C        18.9460290720        9.7720938336        6.9780765529
  C        18.3508609915       10.3648863227        5.8482092148
  C        15.8132802694        9.0085605830        8.9021869079
  C        14.4633826576        9.3990346451        8.9185308576
  C        13.8898935143       10.0914124775        7.6190639057
  C        14.6566248018        9.5592438684        6.3617145415
  C        13.6521056118        9.1238492063       10.0536862972
  C        12.1514982933        9.1732403245        9.9713790789
  C        11.6743210655       10.2569587195        8.8915212674
  C        12.4094096381        9.9456447717        7.5698145597
  C        11.7304260958        7.7169327838        9.6016731983
  C        10.4829575052        7.5709012936        8.8029231739
  C         9.8857777571        8.7204777957        8.2006168693
  C        10.1781775871       10.1949439673        8.6837544780
  N         9.4190118056       10.7169221931        9.9767807579
  C         8.5494468924       11.8823861023        9.5840051544
  O        11.5398326179        9.3768691273       11.2621306447
  O        12.4746439227        6.7597522445        9.9104635937
  C        10.2568689584        6.2798982136        8.1364683786
  O         9.1790080828        6.1658765412        7.3689550868
  O         9.0989070122        8.6007637880        7.2192527748
  O        14.0724827514        8.8041363300       11.2158212867
  O        14.4000309060        8.1173418679        6.3286276746
  O        16.3211135949        8.5639953909       10.0698562175
  O        18.7237852928        8.7229686405        9.0380757108
  N        10.8933219939        5.1431622834        8.4616921538
  C         8.5195470775        9.7446384932       10.6524306672
  H        16.5177501494       10.5677279405        4.6672602490
  H        18.9798846085       10.8334683750        5.1600296190
  H         9.7513655163       10.8252969116        7.8382543075
  H        14.7955703676        7.6985000207        5.5582336787
  H        14.2105252118       11.1035182617        7.7149698395
  H        11.9129440992       10.6240750590        6.8100945305
  H        12.2403952568        8.8923173789        7.3285082494
  H        18.0846133560        8.4318456707        9.7348425616
  H        15.5227685410        8.6101348192       10.8437215905
  H         9.0558785438        8.9807343943       11.2274022452
  H         7.8125758001       10.3130555469       11.2853322555
  H         8.0141126552        9.2355274786        9.8364766024
  H         9.1823043739       12.5831920486        9.0350214118
  H         7.7906085122       11.4638366451        8.9659857311
  H         8.1738815488       12.3774587956       10.4811779654
  H        10.7054376482        4.3057830228        7.9579591489
  H        11.6716708298        5.2419571230        9.0371903818
  H        12.2494143441        9.1877199588       11.9019013021
  H        11.9868319033       11.2239157352        9.3159909132
  C        14.0966947966       10.1727344938        5.0824421600
  H        20.0107995337        9.7390581795        7.0451048305
  H         9.0418119529        7.1214191646        7.0015961259
  H        14.6341541740        9.9188185518        4.2475797287
  H        13.0554048446        9.9178538272        5.0323707538
  H        14.1426017343       11.1879193083        5.1973195989
  H        10.1322388937       10.9804899789       10.6729378242
      57
 i =     1440, time =      720.000, E =      -287.9795612052
  C        16.9956118212       10.2057830424        5.5925730010
  C        16.1290631011        9.7775036432        6.5581395367
  C        16.6862306951        9.2699756517        7.7921407905
  C        18.1265111263        9.2367880717        7.9556078228
  C        18.9452388422        9.7703423289        6.9742520634
  C        18.3531532087       10.3605069716        5.8474581994
  C        15.8139745179        9.0107748472        8.9036339545
  C        14.4626838247        9.3983394768        8.9144666821
  C        13.8894427215       10.0906080193        7.6201532200
  C        14.6540006812        9.5580123372        6.3632616600
  C        13.6539807806        9.1184916216       10.0578034178
  C        12.1521878784        9.1674956658        9.9703734474
  C        11.6766132484       10.2614552137        8.8908995855
  C        12.4076601516        9.9487502466        7.5703067230
  C        11.7317269457        7.7162679532        9.6031807981
  C        10.4848906735        7.5673305405        8.8003716489
  C         9.8824448300        8.7220314303        8.1972446311
  C        10.1778778010       10.1940798888        8.6837830205
  N         9.4190262421       10.7173977649        9.9775909784
  C         8.5499222964       11.8841678796        9.5852838765
  O        11.5359190237        9.3777292276       11.2620385361
  O        12.4732190938        6.7628078450        9.9130552929
  C        10.2544611987        6.2761392610        8.1372396833
  O         9.1728679290        6.1645052998        7.3725304579
  O         9.1015449442        8.5978076548        7.2162138873
  O        14.0744117870        8.8044848521       11.2158066355
  O        14.4045147078        8.1192776727        6.3279635487
  O        16.3183044717        8.5656940743       10.0681897458
  O        18.7250774217        8.7250570134        9.0341976892
  N        10.8994153538        5.1467205420        8.4571825224
  C         8.5212188886        9.7446261764       10.6512887861
  H        16.5135593372       10.5719858283        4.6764650478
  H        18.9895614939       10.8397932618        5.1527653925
  H         9.7562871148       10.8315866553        7.8293276453
  H        14.8053477802        7.6960584334        5.5475864002
  H        14.2026881740       11.1202963301        7.7131632821
  H        11.9254078210       10.6288254387        6.8181967842
  H        12.2328099406        8.8919142674        7.3094318833
  H        18.0792906738        8.4227217005        9.7477379014
  H        15.5100420144        8.6083156675       10.8412599302
  H         9.0417752937        8.9727065074       11.2275471381
  H         7.8179722422       10.3162964210       11.3064643115
  H         8.0101516988        9.2307620219        9.8468685544
  H         9.1834644949       12.5882417652        9.0263875609
  H         7.7958867008       11.4698487180        8.9610510218
  H         8.1656134411       12.3697005693       10.4840922555
  H        10.7035455627        4.3130137082        7.9564133068
  H        11.6714565830        5.2517930652        9.0242648119
  H        12.2417692683        9.1843811909       11.9146081134
  H        12.0048013182       11.2205871501        9.3287475393
  C        14.0952897387       10.1735622788        5.0853066639
  H        20.0221111699        9.7368427676        7.0491979962
  H         9.0354933476        7.1213201638        7.0032467392
  H        14.6347783943        9.9167145697        4.2383927326
  H        13.0469451849        9.9123023729        5.0401538027
  H        14.1431639212       11.1915139954        5.1917265232
  H        10.1438119608       10.9805087107       10.6768278304
      57
 i =     1441, time =      720.500, E =      -287.9813324692
  C        16.9986618136       10.2066145929        5.5893902032
  C        16.1260610239        9.7792565725        6.5601884676
  C        16.6857002200        9.2701555247        7.7946185337
  C        18.1244845550        9.2356696005        7.9556212135
  C        18.9443955760        9.7687407601        6.9701732286
  C        18.3555246213       10.3558620239        5.8468827991
  C        15.8145650686        9.0131277553        8.9053171913
  C        14.4618337360        9.3976203924        8.9102078220
  C        13.8893286839       10.0895957066        7.6214814375
  C        14.6512455196        9.5566503213        6.3647409271
  C        13.6559409429        9.1133147737       10.0618120896
  C        12.1526854793        9.1617962192        9.9692172703
  C        11.6791231046       10.2657867994        8.8905546251
  C        12.4056475052        9.9519390787        7.5706800194
  C        11.7329469841        7.7154813348        9.6045135768
  C        10.4870829469        7.5637347615        8.7978618926
  C         9.8790480748        8.7235103231        8.1939708946
  C        10.1774734233       10.1931332748        8.6836735209
  N         9.4190909422       10.7178366502        9.9783858483
  C         8.5507473644       11.8860699715        9.5866377255
  O        11.5319822734        9.3786800664       11.2618573481
  O        12.4717150381        6.7659089275        9.9156402580
  C        10.2518507820        6.2724398244        8.1381176253
  O         9.1668495313        6.1630435410        7.3760710214
  O         9.1041392215        8.5949786161        7.2131104583
  O        14.0765337426        8.8047963780       11.2158364919
  O        14.4089517751        8.1211970787        6.3273401019
  O        16.3154166748        8.5673416537       10.0666410456
  O        18.7263836473        8.7270685191        9.0304943515
  N        10.9051210728        5.1505447736        8.4524248745
  C         8.5227629920        9.7445270115       10.6502470017
  H        16.5109407250       10.5762699510        4.6859202711
  H        19.0007013235       10.8471881335        5.1433059253
  H         9.7631355761       10.8362736810        7.8229789705
  H        14.8153567200        7.6945500775        5.5370253742
  H        14.1948724564       11.1390633239        7.7112712985
  H        11.9391533049       10.6319880472        6.8266498666
  H        12.2244644591        8.8922284769        7.2896785791
  H        18.0744737510        8.4146323022        9.7583498284
  H        15.4986153412        8.6064326789       10.8360984773
  H         9.0285412578        8.9654253740       11.2276880712
  H         7.8244232813       10.3182720364       11.3265201442
  H         8.0045721896        9.2257021508        9.8570785969
  H         9.1840187062       12.5933784308        9.0178462211
  H         7.7988155611       11.4755667305        8.9546624509
  H         8.1569163888       12.3618307487       10.4870460423
  H        10.7009917138        4.3179843569        7.9535255586
  H        11.6773391690        5.2621285817        9.0159456135
  H        12.2348435841        9.1807473677       11.9274948727
  H        12.0224794857       11.2174224592        9.3408366228
  C        14.0937006185       10.1741210240        5.0886091589
  H        20.0338729674        9.7348282049        7.0541007355
  H         9.0281039180        7.1217622927        7.0058310687
  H        14.6375551407        9.9125080486        4.2246765280
  H        13.0377132751        9.9060058132        5.0467736811
  H        14.1440018458       11.2025119551        5.1863093854
  H        10.1553450275       10.9803927828       10.6799141333
      57
 i =     1442, time =      721.000, E =      -287.9822930513
  C        17.0014573375       10.2076678044        5.5861236760
  C        16.1232232242        9.7807229757        6.5625345906
  C        16.6853039442        9.2704526447        7.7970547550
  C        18.1221819920        9.2344877443        7.9556757262
  C        18.9435948583        9.7672677080        6.9659135049
  C        18.3580337089       10.3510521128        5.8463696984
  C        15.8150362317        9.0156124185        8.9071995931
  C        14.4608315634        9.3968728676        8.9058251414
  C        13.8895552438       10.0884752347        7.6230470989
  C        14.6483987251        9.5551942839        6.3661399606
  C        13.6579560617        9.1083703262       10.0656080848
  C        12.1529931799        9.1561950380        9.9679368296
  C        11.6818371350       10.2698998998        8.8905063518
  C        12.4034167428        9.9551195761        7.5709448930
  C        11.7340333744        7.7146040945        9.6056393590
  C        10.4894966039        7.5601679940        8.7954049062
  C         9.8756596478        8.7248656525        8.1908488919
  C        10.1769770275       10.1921496689        8.6834083875
  N         9.4192454952       10.7182424347        9.9791830992
  C         8.5519226509       11.8880967711        9.5880287576
  O        11.5280868857        9.3797014097       11.2616153654
  O        12.4701652489        6.7690016153        9.9182148997
  C        10.2490459973        6.2688678432        8.1390811082
  O         9.1609808374        6.1614978235        7.3795672228
  O         9.1066602384        8.5922941093        7.2099343697
  O        14.0788573003        8.8050569891       11.2159444676
  O        14.4133445753        8.1230437153        6.3266989369
  O        16.3124669788        8.5689243143       10.0652349802
  O        18.7276581224        8.7289616026        9.0270551632
  N        10.9104073363        5.1545914537        8.4474275698
  C         8.5241332608        9.7443736317       10.6493796086
  H        16.5097799453       10.5807351470        4.6950697684
  H        19.0123517872       10.8548983603        5.1327020403
  H         9.7718550537       10.8391721935        7.8194956207
  H        14.8250317085        7.6945573488        5.5276130205
  H        14.1868987700       11.1584263745        7.7092158375
  H        11.9537040097       10.6340849920        6.8348888827
  H        12.2155037127        8.8938267573        7.2696873645
  H        18.0709542714        8.4080869684        9.7656239072
  H        15.4886459221        8.6045105109       10.8284167111
  H         9.0165312915        8.9589122364       11.2278338708
  H         7.8322228694       10.3186894312       11.3448589698
  H         7.9972769580        9.2204725509        9.8668046344
  H         9.1837393655       12.5983011688        9.0098812167
  H         7.7994773761       11.4809262573        8.9469642307
  H         8.1479296936       12.3539779643       10.4899431987
  H        10.6978799721        4.3205788890        7.9493688439
  H        11.6894730095        5.2728907343        9.0123593366
  H        12.2281222865        9.1769985746       11.9398594788
  H        12.0395463994       11.2143189169        9.3520262100
  C        14.0919516750       10.1744386720        5.0922174438
  H        20.0449427808        9.7330575679        7.0596512611
  H         9.0197829830        7.1225915241        7.0094184719
  H        14.6415460717        9.9066257894        4.2079638576
  H        13.0284345618        9.8992599180        5.0521761880
  H        14.1450214888       11.2197589070        5.1810183618
  H        10.1661899452       10.9799285985       10.6817315687
      57
 i =     1443, time =      721.500, E =      -287.9819257214
  C        17.0039684988       10.2089043904        5.5828613583
  C        16.1205985910        9.7819217795        6.5651410434
  C        16.6850319491        9.2708741997        7.7994348008
  C        18.1196212394        9.2332565425        7.9557403775
  C        18.9429171287        9.7658904684        6.9615302910
  C        18.3607451266       10.3461535106        5.8458014302
  C        15.8153754138        9.0182352007        8.9092500724
  C        14.4596761623        9.3960884104        8.9013655704
  C        13.8901173145       10.0873354653        7.6248520661
  C        14.6454857214        9.5536740790        6.3674575980
  C        13.6600043845        9.1036790280       10.0691162892
  C        12.1531179833        9.1507134960        9.9665523106
  C        11.6847524532       10.2737652937        8.8907692885
  C        12.4010092320        9.9582174016        7.5711213725
  C        11.7349384735        7.7136657092        9.6065327651
  C        10.4921032574        7.5566636953        8.7929995030
  C         9.8723323944        8.7260592460        8.1879120061
  C        10.1764064717       10.1911590169        8.6829832126
  N         9.4195206272       10.7186180962        9.9799960913
  C         8.5534311787       11.8902508836        9.5894187871
  O        11.5242731436        9.3807784967       11.2613399381
  O        12.4685961587        6.7720488336        9.9207921167
  C        10.2460443285        6.2654682613        8.1401124135
  O         9.1552523032        6.1598674244        7.3830325384
  O         9.1090918610        8.5897557218        7.2066626077
  O        14.0813993279        8.8052562815       11.2161610618
  O        14.4177128323        8.1247787764        6.3259910529
  O        16.3094579834        8.5704379364       10.0639844716
  O        18.7288750693        8.7307141985        9.0239295265
  N        10.9153362725        5.1588249696        8.4422091403
  C         8.5252998304        9.7441862150       10.6487396027
  H        16.5098940058       10.5855798837        4.7033752278
  H        19.0236476911       10.8622155937        5.1219296189
  H         9.7823407750       10.8402439598        7.8189676095
  H        14.8339665817        7.6965230625        5.5201413862
  H        14.1785910452       11.1771594243        7.7069268437
  H        11.9686139313       10.6357509368        6.8423274083
  H        12.2060254285        8.8971837629        7.2497861076
  H        18.0692611107        8.4034177687        9.7688809945
  H        15.4802238935        8.6025547736       10.8184336273
  H         9.0060042777        8.9531407199       11.2279838970
  H         7.8415750475       10.3173763370       11.3610711156
  H         7.9882138629        9.2152135973        9.8758851316
  H         9.1824662010       12.6027955084        9.0028770948
  H         7.7981622624       11.4859861717        8.9382210382
  H         8.1387555126       12.3462182845       10.4926947784
  H        10.6943616028        4.3209901706        7.9441551803
  H        11.7071069133        5.2839755129        9.0129170525
  H        12.2210969789        9.1732901156       11.9510963302
  H        12.0557900912       11.2111687884        9.3621658333
  C        14.0900693115       10.1745912326        5.0960064063
  H        20.0543657049        9.7315590622        7.0657046352
  H         9.0106396573        7.1236463186        7.0140846056
  H        14.6457676599        9.8995444325        4.1898646738
  H        13.0197487999        9.8923328625        5.0563545911
  H        14.1461056703       11.2415388548        5.1757315176
  H        10.1758638056       10.9789430329       10.6819451596
      57
 i =     1444, time =      722.000, E =      -287.9800669274
  C        17.0061799165       10.2102898425        5.5796820371
  C        16.1182255985        9.7828754253        6.5679754116
  C        16.6848726342        9.2714273309        7.8017536602
  C        18.1168175795        9.2319882078        7.9557820037
  C        18.9424260033        9.7645713708        6.9570736183
  C        18.3637173850       10.3412245559        5.8450660707
  C        15.8155702877        9.0210098932        8.9114412871
  C        14.4583670954        9.3952563852        8.8968631853
  C        13.8910032738       10.0862503653        7.6268989601
  C        14.6425247188        9.5521156060        6.3686989071
  C        13.6620681767        9.0992472732       10.0722789899
  C        12.1530683389        9.1453586938        9.9650797117
  C        11.6878710532       10.2773626398        8.8913555949
  C        12.3984641867        9.9611711661        7.5712347618
  C        11.7356158787        7.7126945447        9.6071698565
  C        10.4948789142        7.5532450412        8.7906407437
  C         9.8691097727        8.7270586221        8.1851830776
  C        10.1757847556       10.1901777548        8.6824055758
  N         9.4199375838       10.7189641502        9.9808307038
  C         8.5552419354       11.8925296894        9.5907691454
  O        11.5205647770        9.3819011025       11.2610539290
  O        12.4670305675        6.7750216131        9.9233932884
  C        10.2428391598        6.2622744236        8.1411947732
  O         9.1496351928        6.1581474151        7.3864931617
  O         9.1114210265        8.5873587623        7.2032661007
  O        14.0841800216        8.8053862513       11.2165133475
  O        14.4220792663        8.1263764423        6.3251806403
  O        16.3063855500        8.5718829679       10.0628961215
  O        18.7300226723        8.7323163379        9.0211413698
  N        10.9200285061        5.1632109250        8.4367994269
  C         8.5262424020        9.7439712845       10.6483619728
  H        16.5110716681       10.5910200972        4.7103242692
  H        19.0338608247       10.8685196092        5.1118249552
  H         9.7944418937       10.8395683977        7.8213330562
  H        14.8419030690        7.7007471178        5.5151354838
  H        14.1698134873       11.1942271741        7.7043523798
  H        11.9834652808       10.6376777039        6.8483722288
  H        12.1960926135        8.9026697036        7.2302305484
  H        18.0697212102        8.4008198371        9.7677349785
  H        15.4734173306        8.6005568419       10.8063914803
  H         8.9971668926        8.9480683218       11.2281221327
  H         7.8525887987       10.3142626280       11.3749104980
  H         7.9773861107        9.2100993966        9.8842756518
  H         9.1801064505       12.6067281259        8.9971355837
  H         7.7952996950       11.4908865045        8.9287961983
  H         8.1294787794       12.3385989254       10.4952126004
  H        10.6906303801        4.3196433256        7.9382038410
  H        11.7288407883        5.2952392939        9.0165508392
  H        12.2133324958        9.1697479550       11.9607074081
  H        12.0710565610       11.2078814937        9.3711501881
  C        14.0880771413       10.1746795062        5.0998641558
  H        20.0613862801        9.7303520710        7.0721315458
  H         9.0007622163        7.1247672680        7.0199074788
  H        14.6493186553        9.8917242348        4.1718822591
  H        13.0121968849        9.8854649651        5.0593207696
  H        14.1471265030       11.2659134116        5.1703161159
  H        10.1840276670       10.9773078601       10.6803424241
      57
 i =     1445, time =      722.500, E =      -287.9771059317
  C        17.0080673251       10.2117824877        5.5766816658
  C        16.1161549690        9.7835998556        6.5709838965
  C        16.6848148395        9.2721143973        7.8039934026
  C        18.1138094574        9.2307048756        7.9557651817
  C        18.9421711452        9.7632811275        6.9526267178
  C        18.3669719243       10.3363492322        5.8440681350
  C        15.8156065736        9.0239314989        8.9137299187
  C        14.4569164613        9.3943718166        8.8923819875
  C        13.8921876703       10.0852865641        7.6291718818
  C        14.6395544772        9.5505552549        6.3698630717
  C        13.6641150936        9.0951096111       10.0750263560
  C        12.1528538221        9.1401749698        9.9635443857
  C        11.6911704370       10.2806447377        8.8922699405
  C        12.3958392151        9.9639094655        7.5713103642
  C        11.7360144326        7.7117259384        9.6075218835
  C        10.4977795931        7.5499578188        8.7883412952
  C         9.8660548517        8.7278270439        8.1827006598
  C        10.1751452628       10.1892177942        8.6817003153
  N         9.4205040101       10.7192752295        9.9816772998
  C         8.5572978030       11.8949058971        9.5920318288
  O        11.5170021044        9.3830537433       11.2607756527
  O        12.4655019350        6.7778709317        9.9260229255
  C        10.2394489275        6.2593378619        8.1423038325
  O         9.1441367801        6.1563444854        7.3899528411
  O         9.1136198072        8.5851156378        7.1997440764
  O        14.0871965078        8.8054400892       11.2170211546
  O        14.4264280909        8.1278094644        6.3242531164
  O        16.3032679995        8.5732501775       10.0619808027
  O        18.7310906330        8.7337540336        9.0187181561
  N        10.9245926796        5.1676773833        8.4312754146
  C         8.5269402413        9.7437236540       10.6482679509
  H        16.5130914423       10.5972192199        4.7154064889
  H        19.0423406756       10.8732496231        5.1031392479
  H         9.8078563275       10.8373456633        7.8263623075
  H        14.8486600963        7.7073464551        5.5128950613
  H        14.1605562312       11.2086551590        7.7014841758
  H        11.9977672577       10.6405406287        6.8524212066
  H        12.1858226353        8.9104909482        7.2113832603
  H        18.0724879502        8.4003865257        9.7620701972
  H        15.4683356594        8.5985129793       10.7926586257
  H         8.9902580844        8.9436895556       11.2282115128
  H         7.8651822372       10.3094027564       11.3861607896
  H         7.9649528294        9.2053846713        9.8919652441
  H         9.1766580909       12.6100134726        8.9929252788
  H         7.7914279895       11.4957717311        8.9191964057
  H         8.1202530767       12.3312121743       10.4973875408
  H        10.6869419358        4.3171330552        7.9319516065
  H        11.7527874168        5.3064366388        9.0219526962
  H        12.2045661346        9.1664924408       11.9682449022
  H        12.0851094132       11.2044242508        9.3788364535
  C        14.0860097750       10.1748087351        5.1036634945
  H        20.0654024509        9.7294583904        7.0787647076
  H         8.9903061135        7.1257946444        7.0269108803
  H        14.6514169825        9.8836398653        4.1554660275
  H        13.0062691586        9.8789231098        5.0610745607
  H        14.1479490716       11.2907786268        5.1647093190
  H        10.1904123535       10.9749569408       10.6768467022
      57
 i =     1446, time =      723.000, E =      -287.9738338550
  C        17.0096174629       10.2133469189        5.5739394158
  C        16.1144258502        9.7841144180        6.5741154586
  C        16.6848459084        9.2729369059        7.8061439224
  C        18.1106350964        9.2294271910        7.9556538253
  C        18.9421808664        9.7619878645        6.9482646644
  C        18.3705160613       10.3315915849        5.8427267603
  C        15.8154712041        9.0269992210        8.9160758679
  C        14.4553381943        9.3934285471        8.8879761587
  C        13.8936376634       10.0844918180        7.6316524638
  C        14.6366079759        9.5490258498        6.3709547688
  C        13.6661174946        9.0912871333       10.0773090196
  C        12.1524856414        9.1351955682        9.9619683803
  C        11.6946294234       10.2835712100        8.8935117196
  C        12.3931845934        9.9663849590        7.5713692649
  C        11.7360879599        7.7107922392        9.6075639198
  C        10.5007652072        7.5468392111        8.7861097560
  C         9.8632199715        8.7283344521        8.1804922693
  C        10.1745258662       10.1882772094        8.6809055497
  N         9.4212162332       10.7195435004        9.9825181874
  C         8.5595345623       11.8973489591        9.5931663430
  O        11.5136071835        9.3842257758       11.2605143450
  O        12.4640394061        6.7805555107        9.9286904412
  C        10.2358905224        6.2566973674        8.1434177331
  O         9.1387517946        6.1544615925        7.3934211149
  O         9.1156689487        8.5830330616        7.1960930966
  O        14.0904448469        8.8054141059       11.2176981020
  O        14.4307446921        8.1290647580        6.3232090339
  O        16.3001200317        8.5745341903       10.0612423964
  O        18.7320808764        8.7350245884        9.0166637916
  N        10.9291440797        5.1721563315        8.4257004630
  C         8.5273826459        9.7434256191       10.6484601565
  H        16.5157554487       10.6043068272        4.7182392214
  H        19.0486330435       10.8759883869        5.0964191594
  H         9.8222334294       10.8339041372        7.8336561623
  H        14.8542160392        7.7162736662        5.5134245184
  H        14.1508582028       11.2197193213        7.6983366260
  H        12.0111355885       10.6449340531        6.8540079357
  H        12.1752993800        8.9207138710        7.1935304281
  H        18.0775338105        8.4020690961        9.7520598730
  H        15.4650441765        8.5964079972       10.7776324739
  H         8.9854528507        8.9399882434       11.2281930586
  H         7.8791721186       10.3029589893       11.3947842494
  H         7.9511400410        9.2013461058        9.8990423882
  H         9.1721981408       12.6126564578        8.9904134769
  H         7.7871194992       11.5008035103        8.9099402463
  H         8.1112161215       12.3241280536       10.4991188157
  H        10.6835604732        4.3141365067        7.9258525280
  H        11.7770779871        5.3173648023        9.0278365175
  H        12.1946623229        9.1635972736       11.9734379675
  H        12.0977802517       11.2008009936        9.3851389993
  C        14.0838941146       10.1750749858        5.1073005639
  H        20.0660641935        9.7288885618        7.0854603326
  H         8.9794067328        7.1265867378        7.0351018787
  H        14.6514730575        9.8756910610        4.1417821160
  H        13.0023075512        9.8729286847        5.0616398129
  H        14.1484527928       11.3142687334        5.1588838348
  H        10.1949073817       10.9718788762       10.6715165795
      57
 i =     1447, time =      723.500, E =      -287.9710475626
  C        17.0108277496       10.2149609179        5.5715073481
  C        16.1130627589        9.7844414496        6.5773319920
  C        16.6849526547        9.2738987343        7.8082078703
  C        18.1073222199        9.2281702760        7.9554114622
  C        18.9424631972        9.7606548001        6.9440403566
  C        18.3743549790       10.3269823200        5.8409718370
  C        15.8151512562        9.0302254247        8.9184499266
  C        14.4536424204        9.3924164468        8.8836782635
  C        13.8953202995       10.0838938096        7.6343281151
  C        14.6337040461        9.5475521642        6.3719863395
  C        13.6680587717        9.0877788871       10.0791026600
  C        12.1519742019        9.1304305311        9.9603655817
  C        11.6982385928       10.2861142489        8.8950804222
  C        12.3905319709        9.9685859144        7.5714225170
  C        11.7357955859        7.7099186281        9.6072740819
  C        10.5038075917        7.5439096532        8.7839455500
  C         9.8606395911        8.7285576600        8.1785688862
  C        10.1739662281       10.1873376595        8.6800693956
  N         9.4220621867       10.7197593233        9.9833304074
  C         8.5618933083       11.8998343036        9.5941457881
  O        11.5103753610        9.3854150423       11.2602683197
  O        12.4626630859        6.7830491504        9.9314166584
  C        10.2321693259        6.2543736498        8.1445194968
  O         9.1334500339        6.1524922325        7.3969212805
  O         9.1175618274        8.5811073640        7.1922958851
  O        14.0939298328        8.8053072606       11.2185537859
  O        14.4350292923        8.1301461143        6.3220603000
  O        16.2969448392        8.5757359421       10.0606765641
  O        18.7330104225        8.7361393708        9.0149547890
  N        10.9338008322        5.1766009375        8.4201013321
  C         8.5275692870        9.7430474462       10.6489262706
  H        16.5189306420       10.6123799707        4.7186073772
  H        19.0524857174       10.8764643496        5.0919938134
  H         9.8372297652       10.8296783567        7.8426862278
  H        14.8587169975        7.7273609441        5.5164529504
  H        14.1407701411       11.2269627059        7.6949342290
  H        12.0233620008       10.6513116180        6.8528696057
  H        12.1645402081        8.9333059966        7.1768291089
  H        18.0846653681        8.4056892647        9.7381171898
  H        15.4635507324        8.5942105168       10.7616850717
  H         8.9828601309        8.9369334478       11.2279853121
  H         7.8943297845       10.2951685296       11.4009340533
  H         7.9361773081        9.1982572712        9.9056875988
  H         9.1668606624       12.6147549026        8.9896672348
  H         7.7829109086       11.5061486419        8.9014849672
  H         8.1024630854       12.3173783117       10.5003217847
  H        10.6807291978        4.3113132392        7.9203120188
  H        11.8001657153        5.3279196519        9.0331225292
  H        12.1835864815        9.1610778222       11.9762085114
  H        12.1089981270       11.1970452046        9.3900417644
  C        14.0817434913       10.1755587014        5.1107058909
  H        20.0632597576        9.7286421318        7.0921241710
  H         8.9681421352        7.1270272145        7.0444987451
  H        14.6490822671        9.8681708683        4.1316678336
  H        13.0004949941        9.8676370073        5.0610576877
  H        14.1485378970       11.3349300868        5.1528292184
  H        10.1975625793       10.9681036695       10.6645151769
      57
 i =     1448, time =      724.000, E =      -287.9692184079
  C        17.0116829111       10.2165909221        5.5694487380
  C        16.1120994549        9.7845996919        6.5805569861
  C        16.6851201842        9.2749912620        7.8101662430
  C        18.1039408882        9.2269637559        7.9550056692
  C        18.9430025181        9.7592628591        6.9400515559
  C        18.3784319605       10.3225941110        5.8387716896
  C        15.8146386599        9.0335835995        8.9207958159
  C        14.4518619023        9.3913376612        8.8795698370
  C        13.8971777615       10.0835114344        7.6371497090
  C        14.6308945488        9.5461749171        6.3729603099
  C        13.6699022473        9.0846206579       10.0803767354
  C        12.1513364211        9.1259455740        9.9587675478
  C        11.7019423612       10.2882154165        8.8969517978
  C        12.3879353629        9.9705034187        7.5714660700
  C        11.7351068458        7.7091359314        9.6066377527
  C        10.5068427315        7.5412215497        8.7818729196
  C         9.8583722951        8.7284754689        8.1769574208
  C        10.1735158915       10.1863803872        8.6792619944
  N         9.4230085850       10.7199077762        9.9840730933
  C         8.5642868097       11.9023046613        9.5949425755
  O        11.5073291342        9.3866087272       11.2600284983
  O        12.4614057530        6.7853002529        9.9341887171
  C        10.2283378571        6.2524079676        8.1455809459
  O         9.1282648869        6.1504527100        7.4004331050
  O         9.1192729591        8.5793568133        7.1883848633
  O        14.0976091084        8.8051224501       11.2195803109
  O        14.4392314014        8.1310552618        6.3208479517
  O        16.2937868586        8.5768426352       10.0602804581
  O        18.7338976015        8.7371056594        9.0135683015
  N        10.9386017882        5.1809180463        8.4145573041
  C         8.5275068597        9.7425553002       10.6496345484
  H        16.5225195154       10.6213591881        4.7164743507
  H        19.0537672175       10.8745325983        5.0900609305
  H         9.8522803995       10.8252616859        7.8526715554
  H        14.8623965622        7.7401596198        5.5214040798
  H        14.1305081511       11.2300538250        7.6913629522
  H        12.0342284568       10.6598311328        6.8490084278
  H        12.1536679667        8.9479460267        7.1615740495
  H        18.0933870408        8.4108795982        9.7211200743
  H        15.4638194459        8.5919098822       10.7454198997
  H         8.9825757444        8.9345327734       11.2274892773
  H         7.9101509907       10.2864573660       11.4048436653
  H         7.9205120812        9.1964230195        9.9120358267
  H         9.1609132596       12.6164588809        8.9906758819
  H         7.7793313758       11.5118751799        8.8943292004
  H         8.0941878113       12.3110697932       10.5009120241
  H        10.6787021027        4.3092827268        7.9157436923
  H        11.8205565953        5.3379254556        9.0369125618
  H        12.1715806852        9.1589301905       11.9766202624
  H        12.1185995982       11.1932804563        9.3935128055
  C        14.0795938459       10.1763155907        5.1137879811
  H        20.0571431013        9.7287133423        7.0986094629
  H         8.9567113859        7.1270216259        7.0549823314
  H        14.6440397585        9.8613895174        4.1258183304
  H        13.0008914136        9.8632226751        5.0593894230
  H        14.1481247849       11.3514099836        5.1466408668
  H        10.1985334631       10.9637583422       10.6562088637
      57
 i =     1449, time =      724.500, E =      -287.9682597908
  C        17.0121861818       10.2182394567        5.5677696355
  C        16.1115425875        9.7846122744        6.5837691327
  C        16.6853355662        9.2762222822        7.8120368462
  C        18.1005067639        9.2258152607        7.9544010297
  C        18.9437697434        9.7577728335        6.9363182257
  C        18.3827424654       10.3184095991        5.8360802677
  C        15.8139200381        9.0371022916        8.9230990531
  C        14.4500017150        9.3901770134        8.8756585851
  C        13.8991786516       10.0833396021        7.6401104144
  C        14.6281809116        9.5449087124        6.3738982578
  C        13.6716470873        9.0817864608       10.0811421912
  C        12.1505796749        9.1217265930        9.9571771194
  C        11.7057442054       10.2898562074        8.8991257903
  C        12.3853948115        9.9721940425        7.5714811630
  C        11.7339921565        7.7084547089        9.6056376097
  C        10.5098589458        7.5387762182        8.7798784700
  C         9.8564276448        8.7280729157        8.1756474176
  C        10.1732168959       10.1853610115        8.6785485052
  N         9.4240268085       10.7199747706        9.9847114903
  C         8.5666712957       11.9047430325        9.5955564536
  O        11.5044270483        9.3878177784       11.2597713405
  O        12.4602729467        6.7873030458        9.9370382073
  C        10.2243871675        6.2507977727        8.1465947603
  O         9.1231427499        6.1483238356        7.4039940932
  O         9.1208126098        8.5777671242        7.1843308763
  O        14.1014952768        8.8048626440       11.2207781229
  O        14.4433763802        8.1318207706        6.3196070939
  O        16.2906414374        8.5778619948       10.0600373281
  O        18.7347905969        8.7379585595        9.0124337908
  N        10.9436412572        5.1851003030        8.4090418175
  C         8.5272133551        9.7419020328       10.6505511484
  H        16.5265611819       10.6312205385        4.7119808932
  H        19.0525530788       10.8701703162        5.0905806919
  H         9.8670528129       10.8212549035        7.8628818761
  H        14.8656908579        7.7542924739        5.5275195630
  H        14.1201529084       11.2289595901        7.6876676153
  H        12.0438460157       10.6705292097        6.8426560222
  H        12.1425973184        8.9644101662        7.1477177272
  H        18.1030823977        8.4171899598        9.7020023427
  H        15.4657200085        8.5894536574       10.7292133264
  H         8.9846250711        8.9327490400       11.2265842644
  H         7.9263122789       10.2771979547       11.4069827045
  H         7.9043480558        9.1960793312        9.9183395112
  H         9.1545888701       12.6180205192        8.9933484964
  H         7.7767573357       11.5180989946        8.8887514570
  H         8.0864306212       12.3051946777       10.5008418985
  H        10.6776557098        4.3084975014        7.9123923280
  H        11.8374743839        5.3474233880        9.0386326062
  H        12.1588325253        9.1570589871       11.9749393003
  H        12.1266390382       11.1896085972        9.3956340996
  C        14.0774430044       10.1773934748        5.1165290463
  H        20.0480245651        9.7290866841        7.1049147686
  H         8.9451060689        7.1265104043        7.0665757980
  H        14.6362362158        9.8554648015        4.1245414990
  H        13.0033986423        9.8597307625        5.0566900840
  H        14.1471530878       11.3630110707        5.1403339410
  H        10.1981379905       10.9589485318       10.6469439006
      57
 i =     1450, time =      725.000, E =      -287.9677821820
  C        17.0123331303       10.2199035656        5.5664771386
  C        16.1114015342        9.7845005765        6.5869206722
  C        16.6855842265        9.2775900725        7.8138228489
  C        18.0970660502        9.2247413059        7.9535683208
  C        18.9447120272        9.7561606932        6.9328851344
  C        18.3872343760       10.3144351854        5.8328884712
  C        15.8129877234        9.0407812477        8.9253271893
  C        14.4480827559        9.3889286425        8.8719855052
  C        13.9012736976       10.0833617240        7.6431761763
  C        14.6255867476        9.5437784082        6.3748149191
  C        13.6732803759        9.0792736044       10.0814114393
  C        12.1497162895        9.1177973857        9.9556091452
  C        11.7096139678       10.2909993419        8.9015832322
  C        12.3829250506        9.9737252618        7.5714354321
  C        11.7324367043        7.7078853192        9.6042662492
  C        10.5128180070        7.5365949187        8.7779657753
  C         9.8548287808        8.7273395346        8.1746350750
  C        10.1731144873       10.1842371034        8.6780052705
  N         9.4250710537       10.7199428739        9.9851983630
  C         8.5689882576       11.9071106503        9.5959917143
  O        11.5016445337        9.3890465336       11.2594654188
  O        12.4592757055        6.7890381581        9.9399707695
  C        10.2203439889        6.2495520531        8.1475456283
  O         9.1180760002        6.1461026823        7.4076120126
  O         9.1221804771        8.5763375380        7.1801415238
  O        14.1055651525        8.8045342445       11.2221321759
  O        14.4474518533        8.1324706767        6.3183942968
  O        16.2875365494        8.5787932078       10.0599284501
  O        18.7357458601        8.7387349997        9.0114718843
  N        10.9489512704        5.1891179939        8.4035675393
  C         8.5267166861        9.7410407319       10.6516273867
  H        16.5311365264       10.6417818504        4.7054520658
  H        19.0490587415       10.8634967791        5.0933560919
  H         9.8810918140       10.8183335440        7.8724500206
  H        14.8691160810        7.7691814349        5.5337987047
  H        14.1099031484       11.2238118001        7.6839382332
  H        12.0523360360       10.6831486288        6.8343122440
  H        12.1313075933        8.9822372304        7.1352738528
  H        18.1127848167        8.4239723166        9.6821542612
  H        15.4690228595        8.5868063203       10.7136312635
  H         8.9890008052        8.9315685254       11.2251412794
  H         7.9422906703       10.2679062599       11.4079189665
  H         7.8880161889        9.1974403900        9.9247819616
  H         9.1482187614       12.6197357806        8.9975204627
  H         7.7754984400       11.5248393104        8.8849952210
  H         8.0792924668       12.2997982646       10.5000834678
  H        10.6777449229        4.3092771774        7.9104520348
  H        11.8502646611        5.3563910253        9.0378820225
  H        12.1457590232        9.1553363663       11.9715850372
  H        12.1331211297       11.1862004486        9.3964922266
  C        14.0753062722       10.1788190126        5.1189021351
  H        20.0364797486        9.7297395663        7.1110227237
  H         8.9333984918        7.1254646075        7.0791919925
  H        14.6257390776        9.8505067347        4.1279779818
  H        13.0077824512        9.8571999789        5.0530364421
  H        14.1455845588       11.3691852385        5.1339902202
  H        10.1967991732       10.9538549102       10.6372280770
      57
 i =     1451, time =      725.500, E =      -287.9674230990
  C        17.0121216613       10.2215770187        5.5655698562
  C        16.1116783924        9.7842870622        6.5899460247
  C        16.6858495506        9.2790833142        7.8155185587
  C        18.0936875691        9.2237627168        7.9524888015
  C        18.9457512300        9.7544172262        6.9298054829
  C        18.3918139794       10.3106861400        5.8292303203
  C        15.8118432228        9.0445958065        8.9274367121
  C        14.4461382151        9.3875953069        8.8686111661
  C        13.9033984878       10.0835443776        7.6462904684
  C        14.6231492847        9.5428135921        6.3757204350
  C        13.6747833510        9.0770895838       10.0812095455
  C        12.1487641907        9.1142037932        9.9540864506
  C        11.7134952877       10.2916038564        8.9042850545
  C        12.3805513125        9.9751775648        7.5712891937
  C        11.7304486806        7.7074333444        9.6025327327
  C        10.5156643996        7.5347078926        8.7761473000
  C         9.8535993859        8.7262754150        8.1739145784
  C        10.1732495277       10.1829734139        8.6777078861
  N         9.4260817290       10.7197942561        9.9854804584
  C         8.5711730378       11.9093550435        9.5962613453
  O        11.4989661676        9.3902947683       11.2590730382
  O        12.4584244932        6.7904837659        9.9429706005
  C        10.2162625429        6.2486794975        8.1484156451
  O         9.1130904931        6.1438006814        7.4112721895
  O         9.1233727803        8.5750739551        7.1758554241
  O        14.1097651417        8.8041475958       11.2236114105
  O        14.4514110026        8.1330334492        6.3172793223
  O        16.2845256652        8.5796306314       10.0599294778
  O        18.7368276588        8.7394762083        9.0105907793
  N        10.9545100570        5.1929340205        8.3981761474
  C         8.5260577218        9.7399305765       10.6528010899
  H        16.5363452736       10.6527222425        4.6973988758
  H        19.0436904151       10.8548194734        5.0979784260
  H         9.8939022260       10.8171538436        7.8804871269
  H        14.8732349645        7.7841117898        5.5390877260
  H        14.1000474788       11.2149991273        7.6803002861
  H        12.0598394263       10.6971703457        6.8247166606
  H        12.1198217740        9.0007535578        7.1242570112
  H        18.1212156890        8.4304054663        9.6633529616
  H        15.4733575673        8.5839489881       10.6993809489
  H         8.9956175971        8.9309822830       11.2230373306
  H         7.9574252843       10.2592012827       11.4083275848
  H         7.8719292229        9.2006496403        9.9314727641
  H         9.1422062267       12.6219303840        9.0029409477
  H         7.7757579769       11.5320214439        8.8832108719
  H         8.0729017982       12.2949568532       10.4986483049
  H        10.6790733940        4.3117594879        7.9100256505
  H        11.8584754404        5.3647586059        9.0344515766
  H        12.1329653255        9.1535973355       11.9671437559
  H        12.1380491132       11.1832741536        9.3962064480
  C        14.0732113276       10.1805948480        5.1208856276
  H        20.0233725847        9.7306378461        7.1169234839
  H         8.9217182365        7.1238966269        7.0926373139
  H        14.6128280365        9.8465824430        4.1360010198
  H        13.0136431743        9.8556346660        5.0485415932
  H        14.1434126845       11.3696508298        5.1277383504
  H        10.1950431901       10.9487184613       10.6276988792
      57
 i =     1452, time =      726.000, E =      -287.9672314173
  C        17.0115552266       10.2232701638        5.5650253088
  C        16.1123668685        9.7839933855        6.5928036752
  C        16.6861162785        9.2806992399        7.8171320681
  C        18.0904167110        9.2228901130        7.9511444140
  C        18.9467997998        9.7525275396        6.9270950572
  C        18.3964058698       10.3071346047        5.8251419101
  C        15.8104854070        9.0485447481        8.9294028058
  C        14.4441874279        9.3861722710        8.8655676475
  C        13.9055020219       10.0838373794        7.6494154875
  C        14.6208854745        9.5420339308        6.3766314717
  C        13.6761523140        9.0752203901       10.0805748189
  C        12.1477353450        9.1109624757        9.9526192813
  C        11.7173570878       10.2916409011        8.9072056296
  C        12.3782801905        9.9766550348        7.5710014871
  C        11.7280391293        7.7070922255        9.6004447682
  C        10.5183632376        7.5331257615        8.7744200082
  C         9.8527441267        8.7248812913        8.1734653226
  C        10.1736537640       10.1815347814        8.6777144009
  N         9.4270030851       10.7195115690        9.9855084003
  C         8.5731877657       11.9114430212        9.5963902899
  O        11.4963526210        9.3915728512       11.2585494448
  O        12.4577158238        6.7916383874        9.9460378111
  C        10.2121719334        6.2481735746        8.1491958956
  O         9.1081777341        6.1414123534        7.4149857914
  O         9.1243992039        8.5739704936        7.1714873123
  O        14.1140660546        8.8037119303       11.2251874731
  O        14.4552250391        8.1335411034        6.3163198252
  O        16.2816466530        8.5803754379       10.0600100494
  O        18.7381119827        8.7402324165        9.0096852607
  N        10.9603136059        5.1965569840        8.3928689360
  C         8.5252807070        9.7385299463       10.6540160760
  H        16.5423365307       10.6637457486        4.6883778385
  H        19.0369942923       10.8445456151        5.1038664245
  H         9.9051745080       10.8182232224        7.8863214312
  H        14.8786208045        7.7985085686        5.5423182013
  H        14.0908251292       11.2030989303        7.6768617718
  H        12.0665830449       10.7120540616        6.8146495981
  H        12.1080629847        9.0193422729        7.1145289864
  H        18.1270498513        8.4356706722        9.6473156910
  H        15.4782628056        8.5808467523       10.6870879364
  H         9.0043733990        8.9309701819       11.2201437661
  H         7.9711736272       10.2516388738       11.4089450374
  H         7.8563510229        9.2057886809        9.9385170185
  H         9.1369180100       12.6249539208        9.0093536762
  H         7.7776122086       11.5395674377        8.8834037890
  H         8.0673186262       12.2907081896       10.4965806735
  H        10.6816924920        4.3159035448        7.9111005199
  H        11.8619936300        5.3725132730        9.0282852787
  H        12.1210270708        9.1516309068       11.9622718268
  H        12.1415006902       11.1810364595        9.3949294629
  C        14.0711691097       10.1827196667        5.1224949282
  H        20.0096624473        9.7317466437        7.1226952106
  H         8.9100989233        7.1218435333        7.1067800648
  H        14.5978516334        9.8436464497        4.1482611508
  H        13.0204942909        9.8549757271        5.0433047569
  H        14.1406416854       11.3644594548        5.1216649472
  H        10.1934314149       10.9437545334       10.6189502312
      57
 i =     1453, time =      726.500, E =      -287.9675891506
  C        17.0106454696       10.2249890479        5.5648158203
  C        16.1134511939        9.7836420578        6.5954427908
  C        16.6863677954        9.2824276215        7.8186653612
  C        18.0873119348        9.2221347400        7.9495299936
  C        18.9477555749        9.7504903755        6.9247677251
  C        18.4009039254       10.3037529075        5.8207002618
  C        15.8089229456        9.0526078469        8.9311961480
  C        14.4422564564        9.3846621529        8.8628969359
  C        13.9075242657       10.0841723876        7.6524988639
  C        14.6188196720        9.5414605010        6.3775602204
  C        13.6773808231        9.0736570663       10.0795563273
  C        12.1466459661        9.1081020349        9.9512223870
  C        11.7211513914       10.2910866685        8.9103047168
  C        12.3761287206        9.9782585385        7.5705372762
  C        11.7252426824        7.7068491052        9.5980269451
  C        10.5208695718        7.5318617686        8.7727849254
  C         9.8522630053        8.7231689568        8.1732624332
  C        10.1743462182       10.1799075142        8.6780602292
  N         9.4277772637       10.7190809043        9.9852374507
  C         8.5749991854       11.9133379045        9.5964088487
  O        11.4937752743        9.3928863817       11.2578517734
  O        12.4571424016        6.7925038219        9.9491565189
  C        10.2081199040        6.2480238710        8.1498777208
  O         9.1033522542        6.1389408202        7.4187497666
  O         9.1252686469        8.5730247677        7.1670748609
  O        14.1184187351        8.8032387221       11.2268200453
  O        14.4588511853        8.1340165807        6.3155620261
  O        16.2789535803        8.5810265170       10.0601360928
  O        18.7396587165        8.7410452332        9.0086660482
  N        10.9663163593        5.1999969995        8.3876676766
  C         8.5244355860        9.7368131222       10.6552163510
  H        16.5492224002       10.6744894277        4.6790172055
  H        19.0296969567       10.8332638994        5.1102337666
  H         9.9146708731       10.8218289104        7.8895111541
  H        14.8857068031        7.8118595687        5.5426422656
  H        14.0825309319       11.1889588902        7.6737491154
  H        12.0727554895       10.7271624319        6.8049455979
  H        12.0959907836        9.0372820155        7.1059415554
  H        18.1290808140        8.4390249319        9.6356018666
  H        15.4831715943        8.5774822552       10.6774271197
  H         9.0150872073        8.9315082698       11.2163552448
  H         7.9830030248       10.2457528342       11.4104812793
  H         7.8415597141        9.2128423550        9.9459314091
  H         9.1327221790       12.6291213115        9.0164720072
  H         7.7810119046       11.5473216209        8.8854611553
  H         8.0626060573       12.2871073190       10.4939724290
  H        10.6855897584        4.3214714078        7.9135640992
  H        11.8609214113        5.3795991458        9.0194941209
  H        12.1105680051        9.1492226105       11.9576644167
  H        12.1435577381       11.1796993258        9.3928347098
  C        14.0691950128       10.1851697264        5.1237601985
  H        19.9964778327        9.7330239843        7.1284316369
  H         8.8986089151        7.1193793799        7.1214092531
  H        14.5813599857        9.8415791654        4.1641041163
  H        13.0277323289        9.8551278883        5.0374567887
  H        14.1373092469       11.3539723603        5.1158795912
  H        10.1925100326       10.9391860084       10.6115788822
      57
 i =     1454, time =      727.000, E =      -287.9688247115
  C        17.0093998154       10.2267622049        5.5649071822
  C        16.1149229286        9.7832506740        6.5978491617
  C        16.6865905635        9.2842795378        7.8201399528
  C        18.0843906225        9.2214948736        7.9476281842
  C        18.9485264577        9.7482844044        6.9227954973
  C        18.4052500792       10.3004575527        5.8159480561
  C        15.8071492698        9.0568134023        8.9328146399
  C        14.4403446313        9.3830501312        8.8606039783
  C        13.9094314001       10.0844689656        7.6555269064
  C        14.6169479143        9.5411051559        6.3785292937
  C        13.6784802772        9.0723687703       10.0781957621
  C        12.1454984688        9.1056127727        9.9498911560
  C        11.7248784455       10.2899174019        8.9135798525
  C        12.3740884723        9.9801031083        7.5698639115
  C        11.7220716525        7.7066812366        9.5952813996
  C        10.5231707024        7.5309088381        8.7712199999
  C         9.8521430054        8.7211338400        8.1732725272
  C        10.1753421727       10.1780782237        8.6787563561
  N         9.4283639118       10.7184869710        9.9846290770
  C         8.5766124220       11.9150351303        9.5963505694
  O        11.4911775337        9.3942561794       11.2569338951
  O        12.4566833278        6.7931005163        9.9523458688
  C        10.2041045763        6.2482129221        8.1504634663
  O         9.0985669581        6.1363581121        7.4226101550
  O         9.1260037403        8.5722218113        7.1626042963
  O        14.1228291914        8.8027332717       11.2284856077
  O        14.4623041681        8.1344771180        6.3150160790
  O        16.2764669731        8.5815906005       10.0602744146
  O        18.7415166316        8.7419504686        9.0074646110
  N        10.9725326118        5.2033224150        8.3825251621
  C         8.5235593339        9.7347479672       10.6563737435
  H        16.5571648740       10.6847303974        4.6698126622
  H        19.0225601441       10.8215394125        5.1162215353
  H         9.9224083996       10.8280244797        7.8899792812
  H        14.8947948012        7.8240147509        5.5396326611
  H        14.0753649549       11.1734574460        7.6710484959
  H        12.0785908713       10.7420725443        6.7962623309
  H        12.0834127761        9.0540998413        7.0982083189
  H        18.1265956838        8.4400341010        9.6290547629
  H        15.4875471326        8.5738030489       10.6709049473
  H         9.0276736856        8.9325735669       11.2115362198
  H         7.9926619785       10.2418881939       11.4135522445
  H         7.8275814909        9.2218072112        9.9537627703
  H         9.1298825496       12.6347405238        9.0241270112
  H         7.7858343310       11.5551847778        8.8891798290
  H         8.0587457371       12.2841622292       10.4909210844
  H        10.6907488778        4.3281253636        7.9172474562
  H        11.8555809472        5.3860439319        9.0082206613
  H        12.1020010942        9.1461461759       11.9538850532
  H        12.1443371683       11.1794342756        9.3900731053
  C        14.0672721302       10.1879372740        5.1247507099
  H        19.9848032876        9.7344444279        7.1343252235
  H         8.8871572077        7.1165699482        7.1364857108
  H        14.5638356945        9.8401360895        4.1828096592
  H        13.0347927705        9.8559675442        5.0310643084
  H        14.1334345680       11.3387263356        5.1104119219
  H        10.1927149546       10.9351402282       10.6059905396
      57
 i =     1455, time =      727.500, E =      -287.9706707582
  C        17.0078416043       10.2286003701        5.5652674064
  C        16.1167582422        9.7828396575        6.5999850652
  C        16.6867684607        9.2862489557        7.8215615344
  C        18.0816989925        9.2209731178        7.9454453662
  C        18.9490184394        9.7459132010        6.9211646840
  C        18.4093365211       10.2971896016        5.8109876229
  C        15.8051773965        9.0611465748        8.9342429946
  C        14.4384675094        9.3813378845        8.8587181827
  C        13.9111704950       10.0846290466        7.6584557474
  C        14.6152853965        9.5409842839        6.3795504164
  C        13.6794509942        9.0713397454       10.0765468265
  C        12.1443059569        9.1035124244        9.9486334863
  C        11.7285016278       10.2881213420        8.9169979394
  C        12.3721742474        9.9822751669        7.5689618496
  C        11.7185769838        7.7065628372        9.5922409371
  C        10.5252300809        7.5302695050        8.7697162287
  C         9.8523697460        8.7187922539        8.1734606011
  C        10.1766389723       10.1760714411        8.6797818366
  N         9.4287275262       10.7177237439        9.9836600382
  C         8.5780311642       11.9165214524        9.5962489677
  O        11.4885380713        9.3956866213       11.2557672479
  O        12.4563181413        6.7934463845        9.9555905412
  C        10.2001643692        6.2487209439        8.1509517053
  O         9.0938238689        6.1336617446        7.4265758187
  O         9.1266203761        8.5715562251        7.1581092192
  O        14.1272624361        8.8022048080       11.2301423134
  O        14.4655790005        8.1349215734        6.3146677276
  O        16.2742306606        8.5820686917       10.0603933413
  O        18.7436742721        8.7429522840        9.0060703875
  N        10.9789019816        5.2065786919        8.3774400398
  C         8.5226907194        9.7323377575       10.6574673162
  H        16.5662069369       10.6941606452        4.6613033401
  H        19.0164974985       10.8101250110        5.1208086037
  H         9.9284326058       10.8365411075        7.8879430153
  H        14.9058374189        7.8349076884        5.5333683996
  H        14.0696157951       11.1577865627        7.6688731173
  H        12.0842170561       10.7562746137        6.7892613194
  H        12.0702728451        9.0692142294        7.0911284590
  H        18.1195624839        8.4386120233        9.6278482357
  H        15.4908426506        8.5698000747       10.6680345891
  H         9.0419118762        8.9341317478       11.2056073542
  H         7.9999556955       10.2402882902       11.4185673955
  H         7.8145211813        9.2325409894        9.9619219037
  H         9.1286310703       12.6419881110        9.0321367334
  H         7.7918158388       11.5629446482        8.8942296545
  H         8.0557475734       12.2819161074       10.4875841638
  H        10.6970683237        4.3353244808        7.9218861002
  H        11.8465417805        5.3918093565        8.9948439905
  H        12.0956959835        9.1422493649       11.9513789055
  H        12.1439297817       11.1803874272        9.3868067622
  C        14.0653924277       10.1909735066        5.1255461470
  H        19.9756694499        9.7359730545        7.1405157622
  H         8.8757551045        7.1135201599        7.1518196238
  H        14.5460632985        9.8389850582        4.2032410446
  H        13.0410283325        9.8573537989        5.0242603242
  H        14.1290938950       11.3196848866        5.1053392135
  H        10.1943250077       10.9317328087       10.6025159188
      57
 i =     1456, time =      728.000, E =      -287.9723447963
  C        17.0060070426       10.2305074542        5.5658642501
  C        16.1189223440        9.7824297549        6.6018125936
  C        16.6868854240        9.2883245965        7.8229317284
  C        18.0792853973        9.2205692660        7.9430029950
  C        18.9491575239        9.7433911903        6.9198577237
  C        18.4130496682       10.2938953451        5.8059406909
  C        15.8030305953        9.0655782336        8.9354691315
  C        14.4366413281        9.3795334773        8.8572683683
  C        13.9126877043       10.0845461564        7.6612366855
  C        14.6138485647        9.5411116760        6.3806305139
  C        13.6802923024        9.0705551301       10.0746688514
  C        12.1430845634        9.1018198358        9.9474584998
  C        11.7319779967       10.2857031823        8.9205178107
  C        12.3704051722        9.9848348950        7.5678228956
  C        11.7148294772        7.7064640393        9.5889535486
  C        10.5270082328        7.5299427404        8.7682657218
  C         9.8529215150        8.7161719650        8.1737866497
  C        10.1782197812       10.1739366652        8.6810866931
  N         9.4288498322       10.7167941465        9.9823272835
  C         8.5792743844       11.9177937567        9.5961361443
  O        11.4858556472        9.3971728730       11.2543431037
  O        12.4560223325        6.7935651254        9.9588637342
  C        10.1963467368        6.2495217082        8.1513420741
  O         9.0891360743        6.1308558262        7.4306455220
  O         9.1271346363        8.5710235637        7.1536372430
  O        14.1316766433        8.8016628778       11.2317440493
  O        14.4686807407        8.1353358070        6.3144713450
  O        16.2722834572        8.5824617063       10.0604676019
  O        18.7460658017        8.7440272601        9.0045261742
  N        10.9853320891        5.2098107222        8.3724130286
  C         8.5218611444        9.7296146851       10.6584975105
  H        16.5763017361       10.7024920718        4.6539667767
  H        19.0124231861       10.7997990905        5.1229706310
  H         9.9328856730       10.8468218618        7.8839189631
  H        14.9184675245        7.8446457163        5.5244614599
  H        14.0655702504       11.1432819126        7.6673295573
  H        12.0897016425       10.7693190791        6.7844928609
  H        12.0565860526        9.0821435050        7.0845447755
  H        18.1087375892        8.4350884439        9.6313268202
  H        15.4926321025        8.5654911266       10.6691607369
  H         9.0575118592        8.9361332968       11.1985331334
  H         8.0048901185       10.2409895489       11.4256611801
  H         7.8024395429        9.2448008517        9.9702395101
  H         9.1290968534       12.6508931503        9.0403758032
  H         7.7985732610       11.5703427153        8.9001617273
  H         8.0536059622       12.2804100352       10.4841572530
  H        10.7043836045        4.3423933153        7.9271465290
  H        11.8346827116        5.3968723522        8.9799611234
  H        12.0918141832        9.1374756438       11.9503485793
  H        12.1424201164       11.1826372319        9.3831887850
  C        14.0635383553       10.1942000138        5.1262470251
  H        19.9698950044        9.7375749991        7.1471004473
  H         8.8644316323        7.1103500227        7.1671817857
  H        14.5289938442        9.8376836475        4.2239642564
  H        13.0458220490        9.8591383481        5.0172054548
  H        14.1244026984       11.2982391623        5.1007330612
  H        10.1973876494       10.9290121324       10.6012917883
      57
 i =     1457, time =      728.500, E =      -287.9730052064
  C        17.0039451628       10.2324803185        5.5666659380
  C        16.1213695284        9.7820413422        6.6032979622
  C        16.6869265282        9.2904908245        7.8242489397
  C        18.0771955748        9.2202792317        7.9403375770
  C        18.9489039938        9.7407422993        6.9188540302
  C        18.4162866658       10.2905342995        5.8009311816
  C        15.8007420184        9.0700672285        8.9364873144
  C        14.4348807304        9.3776508010        8.8562780035
  C        13.9139330527       10.0841178951        7.6638206467
  C        14.6126524179        9.5414963465        6.3817717633
  C        13.6810034514        9.0699994122       10.0726245338
  C        12.1418526714        9.1005502742        9.9463752157
  C        11.7352628768       10.2826881250        8.9240930626
  C        12.3688005617        9.9878099437        7.5664495294
  C        11.7109161031        7.7063528410        9.5854802744
  C        10.5284682359        7.5299219594        8.7668595612
  C         9.8537673085        8.7133117723        8.1742073396
  C        10.1800555666       10.1717410734        8.6825992999
  N         9.4287332775       10.7157107432        9.9806504083
  C         8.5803773176       11.9188623389        9.5960409437
  O        11.4831489916        9.3987002880       11.2526757102
  O        12.4557682548        6.7934861512        9.9621332746
  C        10.1927021048        6.2505813652        8.1516372626
  O         9.0845262315        6.1279503296        7.4348077497
  O         9.1275631939        8.5706192969        7.1492453363
  O        14.1360278548        8.8011167949       11.2332441235
  O        14.4716235889        8.1356977964        6.3143575248
  O        16.2706509131        8.5827711753       10.0604822495
  O        18.7485840781        8.7451313229        9.0029132527
  N        10.9917021792        5.2130589305        8.3674393388
  C         8.5210928612        9.7266396398       10.6594877700
  H        16.5873084005       10.7094851605        4.6481797733
  H        19.0111034638       10.7912370231        5.1218501298
  H         9.9359851541       10.8580973676        7.8786373547
  H        14.9320633661        7.8534565057        5.5139351726
  H        14.0634781709       11.1312751265        7.6665074699
  H        12.0950571869       10.7808522528        6.7823587605
  H        12.0424517591        9.0925791466        7.0783665487
  H        18.0954790838        8.4301149887        9.6382066455
  H        15.4926973631        8.5609264420       10.6743737811
  H         9.0741233520        8.9385105905       11.1903279728
  H         8.0076884268       10.2437983966       11.4346645625
  H         7.7913422378        9.2582540771        9.9784819333
  H         9.1312808444       12.6613139013        9.0487887072
  H         7.8056259633       11.5770965439        8.9064291335
  H         8.0522954518       12.2796730689       10.4808604338
  H        10.7124783894        4.3485877656        7.9326562594
  H        11.8212155793        5.4012585696        8.9644030749
  H        12.0902606326        9.1318868951       11.9507059117
  H        12.1398848498       11.1861697965        9.3793530063
  C        14.0616809024       10.1975066861        5.1269685023
  H        19.9679286311        9.7392154408        7.1541018451
  H         8.8532297466        7.1071813086        7.1823188966
  H        14.5136680504        9.8357036060        4.2433468878
  H        13.0486619796        9.8611826308        5.0100827865
  H        14.1195136508       11.2762058216        5.0966456761
  H        10.2016938512       10.9269490769       10.6022301763
      57
 i =     1458, time =      729.000, E =      -287.9723055755
  C        17.0016611282       10.2345602985        5.5676650990
  C        16.1241103215        9.7816840266        6.6044486076
  C        16.6868791695        9.2927852867        7.8255421914
  C        18.0754194555        9.2200886729        7.9374283565
  C        18.9482497781        9.7379289995        6.9181094358
  C        18.4190483958       10.2870010367        5.7959392364
  C        15.7982935009        9.0746784454        8.9373239496
  C        14.4331527487        9.3756595940        8.8557422194
  C        13.9148932573       10.0832460638        7.6662255077
  C        14.6116808961        9.5421541277        6.3830020111
  C        13.6816006919        9.0696442544       10.0704227943
  C        12.1405983619        9.0996847240        9.9453651706
  C        11.7383952818       10.2790389640        8.9277668505
  C        12.3673374886        9.9912737837        7.5648156362
  C        11.7068328873        7.7061944324        9.5818010370
  C        10.5296117515        7.5301969238        8.7654528746
  C         9.8548931946        8.7101843358        8.1746887470
  C        10.1821580709       10.1695035903        8.6842774485
  N         9.4283946603       10.7144654061        9.9786234075
  C         8.5814161533       11.9197762977        9.5959855337
  O        11.4803854105        9.4002847223       11.2507554808
  O        12.4555203241        6.7932390187        9.9654469534
  C        10.1891895872        6.2518888641        8.1518485719
  O         9.0799060780        6.1248852402        7.4391493118
  O         9.1279327989        8.5703293073        7.1448841944
  O        14.1403842901        8.8005611693       11.2346356935
  O        14.4745004475        8.1359922652        6.3142431577
  O        16.2693024534        8.5830068310       10.0604344562
  O        18.7511682954        8.7462392992        9.0012863596
  N        10.9980297774        5.2164376155        8.3623762515
  C         8.5203808350        9.7234189343       10.6605061700
  H        16.5992882672       10.7151328553        4.6440611890
  H        19.0130048950       10.7846825987        5.1168617964
  H         9.9380584537       10.8697858711        7.8727831187
  H        14.9462183480        7.8618294992        5.5027426751
  H        14.0634899916       11.1226315414        7.6664613286
  H        12.1003835920       10.7909158966        6.7830688319
  H        12.0276922434        9.1006659262        7.0724315570
  H        18.0810555168        8.4243591952        9.6471202213
  H        15.4910563794        8.5560728061       10.6836452691
  H         9.0917833887        8.9412422802       11.1808330591
  H         8.0088124089       10.2484061709       11.4453863417
  H         7.7809058450        9.2728565590        9.9865819746
  H         9.1351266651       12.6732223588        9.0576055416
  H         7.8126159349       11.5830902592        8.9125867323
  H         8.0517474099       12.2797047680       10.4778386450
  H        10.7213223313        4.3533302054        7.9381885870
  H        11.8073040502        5.4051731100        8.9488208231
  H        12.0906770046        9.1255113239       11.9521105882
  H        12.1363137702       11.1909702454        9.3753057631
  C        14.0597340629       10.2008378942        5.1278462886
  H        19.9697487873        9.7408998890        7.1616286803
  H         8.8419185114        7.1040429700        7.1973524144
  H        14.5007319791        9.8324305400        4.2602132318
  H        13.0492536234        9.8634305148        5.0029085295
  H        14.1144824486       11.2551814087        5.0929999697
  H        10.2069238460       10.9253966545       10.6050769183
      57
 i =     1459, time =      729.500, E =      -287.9706186532
  C        16.9992351815       10.2367196863        5.5688314650
  C        16.1270695632        9.7813783015        6.6052328855
  C        16.6867320168        9.2951745126        7.8267965007
  C        18.0740059613        9.2199886457        7.9343507359
  C        18.9472375234        9.7350042762        6.9176117854
  C        18.4212686270       10.2833248037        5.7910752331
  C        15.7957471025        9.0793267012        8.9379811424
  C        14.4314763505        9.3735934749        8.8556783963
  C        13.9155257927       10.0818790018        7.6683916273
  C        14.6109525094        9.5430825199        6.3843093072
  C        13.6820786503        9.0694774376       10.0681379551
  C        12.1393498506        9.0992369718        9.9444426678
  C        11.7413131243       10.2748348716        8.9314675704
  C        12.3660392615        9.9951714726        7.5629469060
  C        11.7027076728        7.7059589170        9.5780134418
  C        10.5304011910        7.5307519250        8.7640437875
  C         9.8562506071        8.7068615420        8.1751826683
  C        10.1844750702       10.1673129458        8.6860274199
  N         9.4278699939       10.7130915146        9.9763104558
  C         8.5824412917       11.9205626354        9.5959900039
  O        11.4776315881        9.4018865209       11.2486423825
  O        12.4552501609        6.7928588146        9.9687448598
  C        10.1858803905        6.2533925973        8.1519811144
  O         9.0753386633        6.1216987320        7.4436152389
  O         9.1282565229        8.5701514964        7.1406467335
  O        14.1446793756        8.8000071921       11.2358676624
  O        14.4773106726        8.1361954190        6.3140488809
  O        16.2682427709        8.5831681522       10.0603325010
  O        18.7536777888        8.7472911948        8.9997493656
  N        11.0041113643        5.2199430281        8.3572261928
  C         8.5197385164        9.7200708007       10.6616020949
  H        16.6118721745       10.7192825087        4.6417765022
  H        19.0182403544       10.7803339165        5.1079092664
  H         9.9393515251       10.8809272818        7.8672151986
  H        14.9600622141        7.8699540091        5.4921981525
  H        14.0657326606       11.1182395324        7.6672492424
  H        12.1055685856       10.7993094063        6.7867316371
  H        12.0126668595        9.1064333891        7.0668587876
  H        18.0671357722        8.4186560023        9.6564809638
  H        15.4879402766        8.5510823037       10.6965063600
  H         9.1099634944        8.9442108871       11.1701974246
  H         8.0087695221       10.2542566960       11.4571485498
  H         7.7711123340        9.2880898915        9.9941876481
  H         9.1403919300       12.6861110622        9.0668393495
  H         7.8189445168       11.5880178908        8.9179714031
  H         8.0519198862       12.2805037954       10.4753347203
  H        10.7306217548        4.3559490853        7.9433829020
  H        11.7947862679        5.4087692375        8.9345485288
  H        12.0925659908        9.1186502005       11.9540079016
  H        12.1317676863       11.1968057639        9.3711477878
  C        14.0576679430       10.2040067803        5.1289776315
  H        19.9749358433        9.7425757687        7.1694636053
  H         8.8306352423        7.1010427985        7.2119229341
  H        14.4911728644        9.8273738247        4.2729740119
  H        13.0474130603        9.8657995638        4.9959354982
  H        14.1095401015       11.2376571133        5.0898116229
  H        10.2124568559       10.9242206838       10.6093853747
      57
 i =     1460, time =      730.000, E =      -287.9689561796
  C        16.9966979806       10.2389760351        5.5701652431
  C        16.1302355483        9.7811351285        6.6056490178
  C        16.6864741637        9.2976801430        7.8280251661
  C        18.0729595698        9.2199641864        7.9311164297
  C        18.9459238829        9.7319570013        6.9173357186
  C        18.4229772216       10.2794771592        5.7862975124
  C        15.7931111852        9.0840316389        8.9384866417
  C        14.4298257765        9.3714404717        8.8560897438
  C        13.9158177211       10.0799801779        7.6703183678
  C        14.6104631232        9.5442933534        6.3857096955
  C        13.6824449317        9.0694806181       10.0657883060
  C        12.1381057008        9.0991998114        9.9435982298
  C        11.7440294556       10.2700761533        8.9352116262
  C        12.3648921742        9.9995076443        7.5608341761
  C        11.6985730728        7.7056140916        9.5741296407
  C        10.5308273960        7.5315770846        8.7625964317
  C         9.8578165834        8.7033439538        8.1756526858
  C        10.1870052879       10.1651986226        8.6878014774
  N         9.4271934556       10.7115951090        9.9737333872
  C         8.5835297272       11.9212752676        9.5960682081
  O        11.4748963144        9.4035000713       11.2463568611
  O        12.4549236461        6.7923733449        9.9720429698
  C        10.1827609339        6.2550697137        8.1520453514
  O         9.0707808394        6.1183599379        7.4482480770
  O         9.1285546285        8.5700781039        7.1365239805
  O        14.1489537409        8.7994519428       11.2369245793
  O        14.4801166172        8.1362950956        6.3137009546
  O        16.2674356437        8.5832597014       10.0601916109
  O        18.7560458973        8.7482594124        8.9983546516
  N        11.0098834572        5.2236354185        8.3518604885
  C         8.5191604432        9.7166433274       10.6628541997
  H        16.6249179766       10.7219720102        4.6412809592
  H        19.0265977329       10.7779266102        5.0952007696
  H         9.9401387007       10.8908910798        7.8625809396
  H        14.9731186375        7.8781494182        5.4832305735
  H        14.0702646849       11.1183498624        7.6689216780
  H        12.1105867974       10.8061758254        6.7933544049
  H        11.9974541751        9.1102533684        7.0617045251
  H        18.0548308037        8.4136103777        9.6651195046
  H        15.4836825944        8.5460262889       10.7125374605
  H         9.1285445484        8.9473493222       11.1583638083
  H         8.0081392467       10.2608348496       11.4694389516
  H         7.7616778198        9.3037756910       10.0011355110
  H         9.1468621375       12.6996638570        9.0767458815
  H         7.8242125490       11.5917502726        8.9220948627
  H         8.0527626703       12.2820551660       10.4735030293
  H        10.7403252634        4.3560467607        7.9480879542
  H        11.7852594590        5.4123566429        8.9226429600
  H        12.0953581743        9.1115045539       11.9557794194
  H        12.1261976304       11.2034810181        9.3668559955
  C        14.0554110768       10.2068916584        5.1304484046
  H        19.9827887695        9.7442215003        7.1774834504
  H         8.8192612721        7.0981822755        7.2260345083
  H        14.4854488251        9.8201123334        4.2808301385
  H        13.0431425849        9.8683084689        4.9892521227
  H        14.1048013769       11.2255908209        5.0869819268
  H        10.2177196551       10.9232277206       10.6147018681
      57
 i =     1461, time =      730.500, E =      -287.9684800628
  C        16.9941592887       10.2412757891        5.5716333667
  C        16.1335012173        9.7809712523        6.6056870538
  C        16.6861046568        9.3002499833        7.8292027719
  C        18.0723117566        9.2199999885        7.9278372371
  C        18.9444246080        9.7288689672        6.9172662610
  C        18.4241814216       10.2755661903        5.7816763401
  C        15.7904758676        9.0886696794        8.9388584450
  C        14.4282207018        9.3692540727        8.8569642291
  C        13.9157561971       10.0776112449        7.6719510967
  C        14.6102229741        9.5457601333        6.3871767939
  C        13.6826952953        9.0696371369       10.0634579452
  C        12.1369014974        9.0995643852        9.9428475711
  C        11.7464780884       10.2649120729        8.9389047639
  C        12.3639144390       10.0041379229        7.5585372743
  C        11.6945823335        7.7051424544        9.5702769873
  C        10.5308736034        7.5326371272        8.7611171451
  C         9.8595197962        8.6997390247        8.1760508017
  C        10.1896738355       10.1632426619        8.6895091071
  N         9.4264207872       10.7100274171        9.9709926451
  C         8.5847203923       11.9219473492        9.5962257016
  O        11.4722722645        9.4050708847       11.2439878398
  O        12.4545177981        6.7918221864        9.9752582014
  C        10.1799064551        6.2568453012        8.1520515108
  O         9.0663280817        6.1149426891        7.4529470405
  O         9.1288372539        8.5701043597        7.1326291220
  O        14.1531248847        8.7989081825       11.2377630477
  O        14.4828893835        8.1362825714        6.3131499787
  O        16.2668643226        8.5832835033       10.0600356312
  O        18.7581537526        8.7490964058        8.9971771843
  N        11.0151206196        5.2274481104        8.3463104856
  C         8.5186580606        9.7132862518       10.6643000215
  H        16.6378476456       10.7232209121        4.6424273217
  H        19.0372895257       10.7770034533        5.0796980242
  H         9.9406394511       10.8988506211        7.8595471092
  H        14.9846344654        7.8864034585        5.4768253714
  H        14.0769249187       11.1227086216        7.6714709170
  H        12.1152280656       10.8115680828        6.8026208654
  H        11.9826422487        9.1124999482        7.0572333528
  H        18.0453244717        8.4098416604        9.6718878670
  H        15.4787982485        8.5411567863       10.7307295757
  H         9.1468557600        8.9504842117       11.1456444232
  H         8.0075115469       10.2674175429       11.4813696369
  H         7.7526042305        9.3192807782       10.0070799040
  H         9.1540930157       12.7131097052        9.0872886221
  H         7.8279596354       11.5941116453        8.9244361578
  H         8.0542081655       12.2842774451       10.4725191430
  H        10.7501409448        4.3534556168        7.9521146253
  H        11.7804233266        5.4161532947        8.9144183389
  H        12.0983906572        9.1045054937       11.9567492008
  H        12.1197047972       11.2105358042        9.3625137580
  C        14.0529737484       10.2092949253        5.1322517711
  H        19.9921621961        9.7457556578        7.1852672689
  H         8.8080299345        7.0955111590        7.2392857884
  H        14.4838614717        9.8106973962        4.2833314956
  H        13.0367398560        9.8709454484        4.9831447879
  H        14.1005057370       11.2208861780        5.0844778641
  H        10.2219777322       10.9222524860       10.6203914312
      57
 i =     1462, time =      731.000, E =      -287.9697720126
  C        16.9916496633       10.2436345395        5.5732522626
  C        16.1368614827        9.7808941902        6.6053535212
  C        16.6856166915        9.3029133787        7.8303411239
  C        18.0720568941        9.2200799089        7.9245226816
  C        18.9428204182        9.7257256923        6.9173800272
  C        18.4249605406       10.2715896295        5.7771093911
  C        15.7878492774        9.0932656582        8.9391349564
  C        14.4266249073        9.3670197560        8.8583007026
  C        13.9153454747       10.0748091784        7.6732997975
  C        14.6102270893        9.5474941952        6.3887288446
  C        13.6828365110        9.0699326271       10.0611524612
  C        12.1357326609        9.1003195916        9.9421797890
  C        11.7486801686       10.2593428173        8.9425727967
  C        12.3630873672       10.0090426538        7.5560559124
  C        11.6907519497        7.7045196800        9.5664564845
  C        10.5305398460        7.5339233239        8.7595659871
  C         9.8613395263        8.6960426834        8.1763460794
  C        10.1924899833       10.1614469369        8.6911287337
  N         9.4255821527       10.7083905288        9.9681031021
  C         8.5860740912       11.9226302414        9.5964637015
  O        11.4697626479        9.4065977273       11.2415459341
  O        12.4540012682        6.7912254695        9.9784133000
  C        10.1772891032        6.2586970047        8.1520120900
  O         9.0619318406        6.1114197904        7.4577574269
  O         9.1291222360        8.5702242990        7.1289425647
  O        14.1572499847        8.7983702899       11.2383765564
  O        14.4856805574        8.1361584939        6.3123518731
  O        16.2664871540        8.5832446604       10.0598842049
  O        18.7599768675        8.7497945735        8.9962303537
  N        11.0198145719        5.2314196537        8.3404513502
  C         8.5182245940        9.7100331377       10.6660066994
  H        16.6504684721       10.7231876974        4.6449490290
  H        19.0495923033       10.7768701870        5.0621873509
  H         9.9410579396       10.9044228858        7.8584920651
  H        14.9944145491        7.8948740122        5.4734270164
  H        14.0856217866       11.1306233032        7.6749360980
  H        12.1194090283       10.8158734559        6.8143113845
  H        11.9683666362        9.1137246417        7.0535699867
  H        18.0391140008        8.4076657992        9.6761988717
  H        15.4736399185        8.5365859306       10.7505532564
  H         9.1648347548        8.9535301862       11.1319840152
  H         8.0074021727       10.2735323507       11.4925045172
  H         7.7436250127        9.3345046728       10.0119430658
  H         9.1618455527       12.7261063433        9.0987268146
  H         7.8300408679       11.5951275991        8.9247459602
  H         8.0562305164       12.2871183441       10.4724570053
  H        10.7601438860        4.3482696729        7.9555311909
  H        11.7811721329        5.4204301716        8.9104772004
  H        12.1011493446        9.0978379123       11.9563739708
  H        12.1122035307       11.2176853325        9.3580562215
  C        14.0503137938       10.2111492403        5.1343738643
  H        20.0020977386        9.7471394572        7.1926255252
  H         8.7968238090        7.0929472877        7.2517431062
  H        14.4861856332        9.7992493337        4.2809000213
  H        13.0284975874        9.8738148151        4.9776813826
  H        14.0967071219       11.2242821195        5.0821808208
  H        10.2247270033       10.9211171183       10.6260221541
      57
 i =     1463, time =      731.500, E =      -287.9723940864
  C        16.9892396991       10.2460297287        5.5750206265
  C        16.1402613411        9.7809119977        6.6046600507
  C        16.6850125588        9.3056609854        7.8314321143
  C        18.0721930848        9.2201874645        7.9212329523
  C        18.9412133141        9.7225612435        6.9176519158
  C        18.4253848837       10.2676093394        5.7725575140
  C        15.7852813163        9.0977717694        8.9393526888
  C        14.4250243379        9.3647576813        8.8600794674
  C        13.9145995437       10.0716754830        7.6743543532
  C        14.6104734130        9.5494814571        6.3903610139
  C        13.6828714878        9.0703514846       10.0589106263
  C        12.1346128721        9.1014447541        9.9415953797
  C        11.7506204271       10.2534518376        8.9461843744
  C        12.3624076617       10.0141191007        7.5534356294
  C        11.6871535569        7.7037341482        9.5627253515
  C        10.5298327849        7.5354097726        8.7579261839
  C         9.8632280413        8.6923076053        8.1765049300
  C        10.1954245737       10.1598294283        8.6926251818
  N         9.4247134072       10.7067088740        9.9651172994
  C         8.5876146020       11.9233569054        9.5967732203
  O        11.4674059315        9.4080581316       11.2390708541
  O        12.4533515564        6.7906080062        9.9814825552
  C        10.1749194326        6.2605737233        8.1519410482
  O         9.0576119968        6.1078228608        7.4626520519
  O         9.1294215317        8.5704320050        7.1255017732
  O        14.1613228161        8.7978406558       11.2387495944
  O        14.4884893411        8.1359301928        6.3112892605
  O        16.2662741529        8.5831489247       10.0597568721
  O        18.7614763688        8.7503420961        8.9955300044
  N        11.0239302391        5.2355210378        8.3342755694
  C         8.5178601622        9.7069586865       10.6680028990
  H        16.6623713111       10.7220658272        4.6484621929
  H        19.0625315150       10.7767897504        5.0437889993
  H         9.9415496942       10.9072486222        7.8596863816
  H        15.0022444447        7.9035054080        5.4733010469
  H        14.0960857730       11.1409982616        7.6793022823
  H        12.1229459404       10.8195185547        6.8279388713
  H        11.9550021353        9.1144605961        7.0509013077
  H        18.0365746450        8.4073193957        9.6776251817
  H        15.4685590857        8.5325124977       10.7712112165
  H         9.1821539119        8.9563434081       11.1175384477
  H         8.0082578185       10.2786768960       11.5023260198
  H         7.7346698895        9.3491517177       10.0156250942
  H         9.1697888173       12.7381380838        9.1111122559
  H         7.8304414838       11.5948885362        8.9229219331
  H         8.0587941636       12.2904659632       10.4733518601
  H        10.7703052779        4.3408856879        7.9584385758
  H        11.7877041337        5.4252750511        8.9110095083
  H        12.1031693944        9.0917549010       11.9542243303
  H        12.1037147374       11.2245184083        9.3534845966
  C        14.0474472933       10.2124122467        5.1367243652
  H        20.0115335633        9.7483035768        7.1992541598
  H         8.7857100939        7.0904137423        7.2632869043
  H        14.4919042417        9.7863211429        4.2744650409
  H        13.0189092828        9.8770013499        4.9730111170
  H        14.0934799431       11.2355586309        5.0800371155
  H        10.2255072444       10.9196911703       10.6311391781
      57
 i =     1464, time =      732.000, E =      -287.9751389990
  C        16.9870048899       10.2484308284        5.5769346623
  C        16.1436379203        9.7810298068        6.6036287415
  C        16.6843007268        9.3084766606        7.8324637517
  C        18.0727079633        9.2203064840        7.9180349199
  C        18.9396998676        9.7194183240        6.9180501524
  C        18.4255268778       10.2636932451        5.7679958292
  C        15.7828281093        9.1021293182        8.9395509165
  C        14.4234074008        9.3624948367        8.8622671041
  C        13.9135444455       10.0683366569        7.6751098713
  C        14.6109561154        9.5516985756        6.3920627873
  C        13.6828040675        9.0708770636       10.0567740721
  C        12.1335577200        9.1029094170        9.9410959396
  C        11.7522816350       10.2473418049        8.9496985298
  C        12.3618743464       10.0192429109        7.5507409551
  C        11.6838577879        7.7027835503        9.5591453233
  C        10.5287715151        7.5370641505        8.7561864707
  C         9.8651323378        8.6885969223        8.1764982146
  C        10.1984425860       10.1583964986        8.6939735685
  N         9.4238447654       10.7050090617        9.9620899209
  C         8.5893394652       11.9241474399        9.5971367569
  O        11.4652382569        9.4094305081       11.2365994556
  O        12.4525521772        6.7899920152        9.9844345980
  C        10.1728063846        6.2624186249        8.1518544068
  O         9.0533968776        6.1041974661        7.4675940198
  O         9.1297446629        8.5707207681        7.1223479593
  O        14.1653272724        8.7973228291       11.2388717333
  O        14.4912976043        8.1356122612        6.3099684657
  O        16.2661991823        8.5830039676       10.0596687943
  O        18.7626290964        8.7507348116        8.9950776876
  N        11.0274863105        5.2397077553        8.3278305837
  C         8.5175635987        9.7041310802       10.6702908049
  H        16.6731223647       10.7201013737        4.6524911507
  H        19.0751188785       10.7760598871        5.0256447308
  H         9.9422262365       10.9071366345        7.8632217989
  H        15.0080747599        7.9121391458        5.4764007508
  H        14.1079505807       11.1525189855        7.6845180036
  H        12.1256274561       10.8230406904        6.8428568881
  H        11.9429350903        9.1152153152        7.0493797987
  H        18.0378179689        8.4088956409        9.6760025398
  H        15.4638173875        8.5291421528       10.7918993740
  H         9.1984648198        8.9587676105       11.1025202353
  H         8.0104226808       10.2824355043       11.5104301772
  H         7.7257670031        9.3629469428       10.0181085734
  H         9.1776099584       12.7487299631        9.1244021300
  H         7.8293542613       11.5935965791        8.9190767649
  H         8.0618659690       12.2941709817       10.4751718729
  H        10.7805997070        4.3319531942        7.9610010704
  H        11.7993251951        5.4306113980        8.9155691561
  H        12.1041086761        9.0864634229       11.9500505361
  H        12.0943045721       11.2306173096        9.3488210118
  C        14.0444151259       10.2131104129        5.1391725934
  H        20.0195148271        9.7491747380        7.2048681662
  H         8.7747935793        7.0878065332        7.2737937782
  H        14.5002417067        9.7727092247        4.2653522600
  H        13.0085638509        9.8805868271        4.9692728525
  H        14.0908565933       11.2534122400        5.0780399868
  H        10.2240046683       10.9178906088       10.6353645603
      57
 i =     1465, time =      732.500, E =      -287.9767648749
  C        16.9849992178       10.2508265877        5.5790054769
  C        16.1469572718        9.7812508614        6.6022814218
  C        16.6834883126        9.3113672243        7.8334314931
  C        18.0735842327        9.2204229096        7.9149664159
  C        18.9383491659        9.7163137952        6.9185402109
  C        18.4254555548       10.2598680501        5.7633730934
  C        15.7805238582        9.1063166043        8.9397720100
  C        14.4217490665        9.3602405598        8.8648395847
  C        13.9122052347       10.0648944975        7.6755751334
  C        14.6116704479        9.5541363473        6.3938356083
  C        13.6826383469        9.0714971519       10.0547648511
  C        12.1325732143        9.1046887924        9.9406789822
  C        11.7536621979       10.2410669883        8.9531020750
  C        12.3614836733       10.0243287247        7.5480247761
  C        11.6808976517        7.7016648908        9.5557432562
  C        10.5273757665        7.5388652714        8.7543249147
  C         9.8670155334        8.6849438677        8.1763014716
  C        10.2015354195       10.1571278127        8.6951738074
  N         9.4229905805       10.7033010604        9.9590443024
  C         8.5912392436       11.9250162362        9.5975343345
  O        11.4632690108        9.4107100179       11.2341385851
  O        12.4515845107        6.7893903272        9.9872641842
  C        10.1709356293        6.2641911693        8.1517673705
  O         9.0492764911        6.1005609370        7.4725920716
  O         9.1301023474        8.5710860905        7.1194913373
  O        14.1692790896        8.7968162507       11.2387389625
  O        14.4940997745        8.1352224741        6.3084054143
  O        16.2662397250        8.5828176335       10.0596289280
  O        18.7634390271        8.7509798374        8.9948572242
  N        11.0305820617        5.2439663090        8.3211454846
  C         8.5173286904        9.7015799672       10.6728692728
  H        16.6824003726       10.7175520077        4.6565501062
  H        19.0865748444       10.7740771621        5.0086254529
  H         9.9431602449       10.9040685572        7.8690476200
  H        15.0120874345        7.9206169656        5.4824044354
  H        14.1209045250       11.1639479718        7.6905485647
  H        12.1272557774       10.8270916139        6.8584581103
  H        11.9324092541        9.1164401357        7.0490868106
  H        18.0427288801        8.4123668101        9.6713968817
  H        15.4595306563        8.5266391986       10.8120510633
  H         9.2135795162        8.9606673100       11.0870337272
  H         8.0141506293       10.2845359022       11.5166294043
  H         7.7169567807        9.3757876406       10.0194887942
  H         9.1851160759       12.7575889203        9.1385956376
  H         7.8271408850       11.5915354474        8.9134780566
  H         8.0654446014       12.2980909840       10.4778408972
  H        10.7910912451        4.3221958648        7.9634340475
  H        11.8147596200        5.4362959714        8.9232457999
  H        12.1037715288        9.0820567608       11.9437531624
  H        12.0839922650       11.2356510879        9.3440659369
  C        14.0412437306       10.2133324921        5.1415950021
  H        20.0253432036        9.7496902326        7.2092808472
  H         8.7640978249        7.0849792836        7.2832484880
  H        14.5103766656        9.7591835790        4.2549460287
  H        12.9979842834        9.8846732286        4.9665493052
  H        14.0888085444       11.2759520312        5.0762086605
  H        10.2200514919       10.9156644223       10.6384592504
      57
 i =     1466, time =      733.000, E =      -287.9765732997
  C        16.9833054303       10.2531672543        5.5812059119
  C        16.1501318943        9.7815722421        6.6006688162
  C        16.6825999480        9.3142911056        7.8343137940
  C        18.0747824592        9.2205225460        7.9121125229
  C        18.9372347643        9.7133156068        6.9190742143
  C        18.4252311523       10.2562129242        5.7587306434
  C        15.7784385466        9.1102435646        8.9400542934
  C        14.4200532670        9.3580424299        8.8677232600
  C        13.9106338228       10.0614996171        7.6757571103
  C        14.6125977146        9.5567424498        6.3956490438
  C        13.6823815676        9.0721897965       10.0529374907
  C        12.1316811636        9.1067239057        9.9403490771
  C        11.7547379924       10.2347850206        8.9563234848
  C        12.3612405768       10.0292102624        7.5453915835
  C        11.6783454313        7.7003997936        9.5525970272
  C        10.5256969680        7.5407602850        8.7523530365
  C         9.8688104353        8.6814424097        8.1758983006
  C        10.2046452886       10.1560101465        8.6962183958
  N         9.4221699150       10.7016202932        9.9560469500
  C         8.5932559385       11.9259518969        9.5979371785
  O        11.4615312216        9.4118763159       11.2317261018
  O        12.4504500314        6.7888214970        9.9899206617
  C        10.1693188050        6.2658234441        8.1516977509
  O         9.0453071391        6.0969904321        7.4775758311
  O         9.1304974593        8.5715177134        7.1169856354
  O        14.1731257635        8.7963291611       11.2383537112
  O        14.4968329125        8.1347896742        6.3066611964
  O        16.2663773547        8.5826014416       10.0596414726
  O        18.7639132150        8.7510875077        8.9948432648
  N        11.0332925106        5.2482098319        8.3143827052
  C         8.5171509575        9.6993626253       10.6756740696
  H        16.6897692941       10.7147159102        4.6600951361
  H        19.0960804305       10.7704091238        4.9937103081
  H         9.9443627372       10.8982405779        7.8768546260
  H        15.0145745731        7.9285788175        5.4906102235
  H        14.1344058383       11.1739711423        7.6972370463
  H        12.1276103531       10.8322858916        6.8738528075
  H        11.9237875383        9.1184761108        7.0500427097
  H        18.0508859114        8.4175195753        9.6641862101
  H        15.4557922086        8.5251892064       10.8308421002
  H         9.2270880659        8.9618799632       11.0714477679
  H         8.0195277185       10.2847858722       11.5207806586
  H         7.7085068381        9.3874074435       10.0199162371
  H         9.1920562938       12.7643787054        9.1533935182
  H         7.8243198855       11.5890829570        8.9066204201
  H         8.0694742765       12.3020022161       10.4811917792
  H        10.8016539115        4.3125511305        7.9659052855
  H        11.8321379404        5.4420506667        8.9327431106
  H        12.1021131110        9.0786258174       11.9355221344
  H        12.0730006819       11.2392631655        9.3393206445
  C        14.0380163213       10.2131934166        5.1438332135
  H        20.0284420900        9.7497853462        7.2122902459
  H         8.7538316202        7.0818224222        7.2914960279
  H        14.5213195019        9.7467127623        4.2447349441
  H        12.9878413942        9.8892749213        4.9649440309
  H        14.0873174325       11.3006070868        5.0746237212
  H        10.2137059377       10.9130482640       10.6402479704
      57
 i =     1467, time =      733.500, E =      -287.9745799870
  C        16.9819476983       10.2554741038        5.5835626390
  C        16.1531688679        9.7819967800        6.5988042161
  C        16.6816391341        9.3172894830        7.8351148207
  C        18.0762876379        9.2205961823        7.9094698993
  C        18.9363763521        9.7104035046        6.9196147790
  C        18.4248973660       10.2526890397        5.7539940553
  C        15.7765759945        9.1139376026        8.9404414737
  C        14.4182783090        9.3558847582        8.8709178816
  C        13.9088425785       10.0581903166        7.6756764539
  C        14.6137412097        9.5595349502        6.3975212078
  C        13.6820345682        9.0729528004       10.0512908189
  C        12.1308763003        9.1090072200        9.9401007493
  C        11.7555193955       10.2284708307        8.9593840204
  C        12.3611427386       10.0338747902        7.5428700567
  C        11.6761861168        7.6989806952        9.5496857852
  C        10.5237496972        7.5427480581        8.7502302881
  C         9.8705031977        8.6780839612        8.1752679793
  C        10.2078054511       10.1549837334        8.6971439926
  N         9.4213687422       10.6999505982        9.9530704994
  C         8.5953765382       11.9269587502        9.5983293265
  O        11.4599965657        9.4129489266       11.2293208641
  O        12.4491233117        6.7882835190        9.9924330061
  C        10.1679140918        6.2672990586        8.1516620011
  O         9.0414286413        6.0934579440        7.4826207703
  O         9.1309421138        8.5720174137        7.1148043166
  O        14.1769229279        8.7958560565       11.2377141760
  O        14.4995031872        8.1343342447        6.3047661562
  O        16.2666006158        8.5823616336       10.0597058024
  O        18.7640927355        8.7510800266        8.9949946029
  N        11.0357798004        5.2524711270        8.3075211896
  C         8.5170195190        9.6974551040       10.6787004331
  H        16.6950831335       10.7117833682        4.6627528721
  H        19.1032816805       10.7646859171        4.9812279084
  H         9.9458286535       10.8898725079        7.8863783168
  H        15.0160797405        7.9358527315        5.5002794981
  H        14.1482971143       11.1817673379        7.7045922924
  H        12.1265206552       10.8393270301        6.8886405566
  H        11.9170985275        9.1216070455        7.0522111045
  H        18.0618354722        8.4241414758        9.6548106461
  H        15.4525111427        8.5248968908       10.8480868079
  H         9.2390181348        8.9622956443       11.0556854736
  H         8.0266711425       10.2831376165       11.5230283584
  H         7.7005012570        9.3979258687       10.0196240620
  H         9.1984575169       12.7690929939        9.1688556158
  H         7.8213914406       11.5865781340        8.8988922807
  H         8.0740091403       12.3057852048       10.4851124504
  H        10.8124341316        4.3036487594        7.9686187908
  H        11.8500424067        5.4477845462        8.9429897193
  H        12.0991971772        9.0760753778       11.9255077160
  H        12.0612789090       11.2412908602        9.3345739597
  C        14.0347246602       10.2128144711        5.1458126111
  H        20.0285852781        9.7494126991        7.2138579256
  H         8.7439096026        7.0781422044        7.2986476165
  H        14.5324553631        9.7357975954        4.2357240631
  H        12.9784471447        9.8945045665        4.9644759995
  H        14.0863042594       11.3255390570        5.0733310337
  H        10.2050233247       10.9100549525       10.6407369569
      57
 i =     1468, time =      734.000, E =      -287.9711438804
  C        16.9809547049       10.2577692942        5.5860924377
  C        16.1560687706        9.7825277291        6.5967014407
  C        16.6806116395        9.3204009818        7.8358350390
  C        18.0780862898        9.2206357531        7.9070408684
  C        18.9357831534        9.7075623611        6.9201199966
  C        18.4244834169       10.2492556154        5.7491090830
  C        15.7749450452        9.1174163290        8.9409771652
  C        14.4163860077        9.3537561281        8.8744228474
  C        13.9068416600       10.0549960230        7.6753506257
  C        14.6151071023        9.5625315813        6.3994661610
  C        13.6815956437        9.0737856357       10.0498307812
  C        12.1301564182        9.1115319938        9.9399319641
  C        11.7560068173       10.2221032556        8.9622942885
  C        12.3611922674       10.0383156238        7.5404905848
  C        11.6744105524        7.6974020846        9.5469944387
  C        10.5215503237        7.5448256495        8.7479174555
  C         9.8720759713        8.6748683316        8.1743882200
  C        10.2110486750       10.1539801577        8.6979948704
  N         9.4205655801       10.6982751853        9.9500843301
  C         8.5975816049       11.9280331005        9.5986979041
  O        11.4586361315        9.4139482775       11.2268761711
  O        12.4475781414        6.7877726239        9.9948238575
  C        10.1666843573        6.2685989251        8.1516785049
  O         9.0375894744        6.0899385718        7.4877964631
  O         9.1314476474        8.5725888421        7.1129304811
  O        14.1807161477        8.7953929389       11.2368153110
  O        14.5021025780        8.1338790067        6.3027632014
  O        16.2669035653        8.5821058161       10.0598191194
  O        18.7640278043        8.7509840193        8.9952599045
  N        11.0381874577        5.2567772081        8.3005471210
  C         8.5169262905        9.6958322066       10.6819296923
  H        16.6981951668       10.7088940825        4.6642272561
  H        19.1079129608       10.7566243911        4.9713995269
  H         9.9475096099       10.8792770731        7.8972365765
  H        15.0172585449        7.9422048889        5.5104985391
  H        14.1624266258       11.1866474699        7.7126187091
  H        12.1238213283       10.8488373052        6.9024926609
  H        11.9123682862        9.1260329043        7.0555182820
  H        18.0749327010        8.4319188723        9.6439215734
  H        15.4495672252        8.5258723963       10.8636104533
  H         9.2493622386        8.9617931966       11.0396833730
  H         8.0356413196       10.2796037002       11.5236008389
  H         7.6930891914        9.4074430217       10.0188653190
  H         9.2043955523       12.7717689271        9.1849861369
  H         7.8188609703       11.5843643336        8.8906935795
  H         8.0791070928       12.3093090193       10.4894815619
  H        10.8235341009        4.2960667825        7.9717323748
  H        11.8672103423        5.4534544026        8.9530395824
  H        12.0951912088        9.0742629507       11.9139847861
  H        12.0488034996       11.2416044671        9.3298460544
  C        14.0313625275       10.2123025714        5.1474703677
  H        20.0256862303        9.7485225857        7.2139601380
  H         8.7342718596        7.0737462639        7.3047872941
  H        14.5432572063        9.7268755171        4.2287393013
  H        12.9700653285        9.9004541769        4.9651728806
  H        14.0857019264       11.3491362409        5.0723863188
  H        10.1941488552       10.9067361369       10.6400106359
      57
 i =     1469, time =      734.500, E =      -287.9669694028
  C        16.9803802274       10.2600147090        5.5887267240
  C        16.1587481555        9.7831525460        6.5944371727
  C        16.6795547866        9.3235747158        7.8364532117
  C        18.0801118275        9.2206335062        7.9048968474
  C        18.9354657135        9.7048585383        6.9205293317
  C        18.4240180878       10.2459626914        5.7441767369
  C        15.7735999775        9.1205964790        8.9416876616
  C        14.4143955084        9.3517069197        8.8781355340
  C        13.9046978921       10.0520243712        7.6748074666
  C        14.6166627599        9.5656637882        6.4014389447
  C        13.6810739189        9.0746651660       10.0486072710
  C        12.1295408749        9.1142180521        9.9398471607
  C        11.7561827585       10.2158405092        8.9649772098
  C        12.3613899019       10.0424209116        7.5383438623
  C        11.6730578385        7.6957063527        9.5445836870
  C        10.5191823506        7.5469290828        8.7454429987
  C         9.8734649381        8.6718896803        8.1732633527
  C        10.2143171047       10.1529481971        8.6988016815
  N         9.4197534460       10.6966224781        9.9471364863
  C         8.5997865214       11.9291336130        9.5990248653
  O        11.4574543473        9.4148700083       11.2244075290
  O        12.4458328803        6.7872973986        9.9970464996
  C        10.1656274010        6.2696686238        8.1517664004
  O         9.0338517451        6.0865068891        7.4930186010
  O         9.1320099971        8.5732206030        7.1114021369
  O        14.1844377846        8.7949496291       11.2356779618
  O        14.5045412761        8.1334609350        6.3007610303
  O        16.2672751904        8.5818488326       10.0599732885
  O        18.7637867218        8.7508359711        8.9955654008
  N        11.0405727043        5.2610325816        8.2936435100
  C         8.5168698634        9.6945069624       10.6852376022
  H        16.6989182655       10.7062025764        4.6643103025
  H        19.1097039307       10.7462766545        4.9645759341
  H         9.9492613365       10.8671971953        7.9085991032
  H        15.0188248734        7.9471976850        5.5199424512
  H        14.1762564432       11.1879553494        7.7210861886
  H        12.1194748585       10.8609851071        6.9148374797
  H        11.9097128907        9.1317266198        7.0597398041
  H        18.0888983401        8.4401886423        9.6327451769
  H        15.4468984753        8.5281823360       10.8768428335
  H         9.2578180445        8.9602702923       11.0238366983
  H         8.0461645062       10.2743900647       11.5228333232
  H         7.6866561231        9.4157887043       10.0179293573
  H         9.2098409569       12.7724500940        9.2012802248
  H         7.8172731884       11.5828342141        8.8826405226
  H         8.0846748326       12.3123409591       10.4940488234
  H        10.8347025417        4.2904954846        7.9752629888
  H        11.8821266048        5.4589135007        8.9618362035
  H        12.0904928634        9.0730334852       11.9016911769
  H        12.0359340064       11.2401319085        9.3253188283
  C        14.0280200240       10.2117634385        5.1487150747
  H        20.0199306848        9.7470968093        7.2126106381
  H         8.7251391538        7.0685808757        7.3098231435
  H        14.5529867117        9.7205368086        4.2246032745
  H        12.9631189674        9.9070176090        4.9670307311
  H        14.0854666366       11.3694292981        5.0718669873
  H        10.1816576453       10.9032785299       10.6382773722
      57
 i =     1470, time =      735.000, E =      -287.9628189806
  C        16.9802471944       10.2622302048        5.5914382107
  C        16.1611900480        9.7838693320        6.5920446680
  C        16.6784845768        9.3268284270        7.8369647467
  C        18.0823350432        9.2205844307        7.9030514521
  C        18.9354026058        9.7022929978        6.9207911549
  C        18.4235092526       10.2427750259        5.7392036581
  C        15.7725539746        9.1234750016        8.9426064631
  C        14.4122884540        9.3497394003        8.8820288873
  C        13.9024335121       10.0492964586        7.6740701059
  C        14.6184046465        9.5689284239        6.4034344980
  C        13.6804675308        9.0755877767       10.0476370057
  C        12.1290327266        9.1170396823        9.9398476474
  C        11.7560401429       10.2096930539        8.9674193372
  C        12.3617345492       10.0462099525        7.5364532244
  C        11.6721213687        7.6939034745        9.5424500527
  C        10.5166838222        7.5490388772        8.7427873264
  C         9.8746435975        8.6691695868        8.1718810863
  C        10.2176272831       10.1518048044        8.6996237319
  N         9.4188996918       10.6949804293        9.9442012479
  C         8.6019576666       11.9302372948        9.5993072237
  O        11.4564187897        9.4157361203       11.2218698167
  O        12.4438730187        6.7868529126        9.9991088253
  C        10.1647124701        6.2704884730        8.1519443646
  O         9.0301938479        6.0831559667        7.4983116071
  O         9.1326347007        8.5739148889        7.1102125598
  O        14.1881017548        8.7945256446       11.2343051656
  O        14.5067876665        8.1331051912        6.2988227532
  O        16.2677136411        8.5816004120       10.0601610914
  O        18.7634528181        8.7506768280        8.9958292496
  N        11.0430270076        5.2652429498        8.2868310672
  C         8.5168524475        9.6934453572       10.6885605397
  H        16.6972145336       10.7037198628        4.6629944045
  H        19.1086440719       10.7336362243        4.9607083267
  H         9.9509322797       10.8542609012        7.9197559206
  H        15.0215195597        7.9505635639        5.5275457346
  H        14.1895942875       11.1853493863        7.7299394652
  H        12.1134703415       10.8758768393        6.9256247471
  H        11.9090727200        9.1386440502        7.0646623225
  H        18.1024998425        8.4483494289        9.6225037394
  H        15.4443635668        8.5318844299       10.8876281419
  H         9.2643339289        8.9576316575       11.0081812508
  H         8.0580789099       10.2677306791       11.5212085867
  H         7.6814079114        9.4230137000       10.0170847804
  H         9.2149636175       12.7713375242        9.2175553106
  H         7.8170397805       11.5822926156        8.8751119946
  H         8.0907190532       12.3147380851       10.4986683290
  H        10.8459036884        4.2872955457        7.9792383342
  H        11.8939528167        5.4641923348        8.9687544860
  H        12.0855131534        9.0721297887       11.8892193492
  H        12.0227758432       11.2368977714        9.3210909789
  C        14.0247124743       10.2112741149        5.1495153595
  H        20.0116565513        9.7451096428        7.2098798610
  H         8.7165116252        7.0625225509        7.3138104199
  H        14.5612589084        9.7170445045        4.2237587165
  H        12.9577365590        9.9141865656        4.9700374606
  H        14.0855456844       11.3853429952        5.0718145458
  H        10.1680054340       10.8998306919       10.6358384626
      57
 i =     1471, time =      735.500, E =      -287.9595054996
  C        16.9805729986       10.2644231223        5.5941629944
  C        16.1633578321        9.7846701728        6.5895786227
  C        16.6774267351        9.3301522386        7.8373611521
  C        18.0847077469        9.2204854365        7.9015320870
  C        18.9355560605        9.6998866527        6.9208493280
  C        18.4229567623       10.2396766267        5.7342519108
  C        15.7718256293        9.1260260179        8.9437546472
  C        14.4100686036        9.3478717384        8.8860432039
  C        13.9000882004       10.0468431868        7.6731683811
  C        14.6203146661        9.5722944659        6.4054277857
  C        13.6797775329        9.0765434752       10.0469452108
  C        12.1286397601        9.1199469573        9.9399356978
  C        11.7555709379       10.2037168179        8.9695845839
  C        12.3622194592       10.0497027756        7.5348443188
  C        11.6715991697        7.6920206616        9.5406055191
  C        10.5141162884        7.5511167174        8.7399545832
  C         9.8755764510        8.6667523029        8.1702429580
  C        10.2209694357       10.1504703566        8.7005192550
  N         9.4179725305       10.6933479016        9.9412713854
  C         8.6040477812       11.9313080161        9.5995462606
  O        11.4555026362        9.4165641520       11.2192356520
  O        12.4417001771        6.7864364872       10.0010019030
  C        10.1639167527        6.2710364452        8.1522302648
  O         9.0266278974        6.0799041288        7.5036509528
  O         9.1333209009        8.5746694009        7.1093648667
  O        14.1916884225        8.7941239025       11.2327116269
  O        14.5087982000        8.1328357641        6.2970150083
  O        16.2682159197        8.5813720981       10.0603734139
  O        18.7631211465        8.7505517500        8.9959596654
  N        11.0456027046        5.2693870626        8.2801794882
  C         8.5168837007        9.6926142118       10.6917986982
  H        16.6931257154       10.7014015921        4.6604442798
  H        19.1048722652       10.7189050054        4.9596183217
  H         9.9523233676       10.8412772161        7.9298256245
  H        15.0259431841        7.9520689062        5.5323873601
  H        14.2021703657       11.1786838073        7.7390518410
  H        12.1059328252       10.8932103848        6.9349216894
  H        11.9103368424        9.1465772745        7.0699793182
  H        18.1142500534        8.4556788453        9.6146426976
  H        15.4418439855        8.5369824817       10.8957696268
  H         9.2688115079        8.9538180583       10.9928804609
  H         8.0710537520       10.2600040875       11.5193409716
  H         7.6775617202        9.4291052774       10.0165847743
  H         9.2199474968       12.7687154922        9.2334710308
  H         7.8184821850       11.5830034928        8.8684732770
  H         8.0971816149       12.3163516283       10.5031750861
  H        10.8569829036        4.2866904870        7.9836006160
  H        11.9020070328        5.4693041497        8.9732864809
  H        12.0807653735        9.0712640780       11.8773265088
  H        12.0095604566       11.2320318082        9.3173172401
  C        14.0214838765       10.2108998852        5.1498522537
  H        20.0014658829        9.7425610060        7.2059046009
  H         8.7084537712        7.0555321716        7.3167723951
  H        14.5677218778        9.7165865358        4.2264665688
  H        12.9539874109        9.9218622048        4.9741402062
  H        14.0858937560       11.3959897301        5.0722572944
  H        10.1538562899       10.8965968624       10.6331061662
      57
 i =     1472, time =      736.000, E =      -287.9578062047
  C        16.9813621352       10.2666054201        5.5968251617
  C        16.1652192277        9.7855463699        6.5870955448
  C        16.6764070563        9.3335344531        7.8376361635
  C        18.0871798533        9.2203355682        7.9003606408
  C        18.9358694190        9.6976569868        6.9206488495
  C        18.4223484860       10.2366435828        5.7293977701
  C        15.7714262499        9.1282290461        8.9451447399
  C        14.4077461819        9.3461201889        8.8901173006
  C        13.8977010405       10.0446799307        7.6721343135
  C        14.6223724142        9.5757286897        6.4073903951
  C        13.6790039378        9.0775230753       10.0465535619
  C        12.1283687815        9.1228886200        9.9401134461
  C        11.7547697755       10.1979601473        8.9714383068
  C        12.3628334896       10.0529527186        7.5335285381
  C        11.6714821431        7.6900876137        9.5390570921
  C        10.5115437466        7.5531233675        8.7369527446
  C         9.8762326027        8.6646780935        8.1683559879
  C        10.2243322356       10.1488674430        8.7015457597
  N         9.4169376078       10.6917216754        9.9383362032
  C         8.6060170517       11.9323074234        9.5997498080
  O        11.4546780383        9.4173722766       11.2164797804
  O        12.4393181151        6.7860440926       10.0027190165
  C        10.1632159492        6.2712990728        8.1526407264
  O         9.0231674982        6.0767656728        7.5090062767
  O         9.1340653436        8.5754823159        7.1088571818
  O        14.1951765962        8.7937466269       11.2309148521
  O        14.5105464902        8.1326688989        6.2953792097
  O        16.2687803174        8.5811749939       10.0606010787
  O        18.7628828934        8.7505020238        8.9958711096
  N        11.0483347701        5.2734542396        8.2737481662
  C         8.5169803536        9.6919712886       10.6948472939
  H        16.6867854372       10.6991386959        4.6569810411
  H        19.0987086790       10.7024134345        4.9609248645
  H         9.9532262308       10.8290690570        7.9379256648
  H        15.0324345110        7.9516047975        5.5339617868
  H        14.2137605430       11.1680333956        7.7482979517
  H        12.0970893041       10.9123893186        6.9429847945
  H        11.9133147381        9.1552035410        7.0753318015
  H        18.1227437318        8.4615128383        9.6105170260
  H        15.4392296083        8.5434390166       10.9011519402
  H         9.2711864734        8.9488003819       10.9780889722
  H         8.0846908844       10.2516753696       11.5179454374
  H         7.6752655335        9.4340589608       10.0166430917
  H         9.2250224690       12.7649443957        9.2486826766
  H         7.8217970974       11.5851637303        8.8629899644
  H         8.1039817112       12.3170614402       10.5074319352
  H        10.8677648198        4.2886940422        7.9882379132
  H        11.9058742844        5.4742730323        8.9751010173
  H        12.0767652823        9.0701409102       11.8667591866
  H        11.9965334509       11.2257606470        9.3141643359
  C        14.0183789359       10.2106913902        5.1497304666
  H        19.9901701594        9.7394667927        7.2008778054
  H         8.7010132453        7.0476204083        7.3187448560
  H        14.5721445991        9.7192142907        4.2327666356
  H        12.9518152236        9.9299088796        4.9792567456
  H        14.0864707168       11.4008335792        5.0732037904
  H        10.1399395017       10.8937937303       10.6305575386
      57
 i =     1473, time =      736.500, E =      -287.9582028694
  C        16.9826137358       10.2688083023        5.5993621357
  C        16.1667605938        9.7864961820        6.5846326885
  C        16.6754426762        9.3369880328        7.8377879399
  C        18.0897201517        9.2201346393        7.8995454535
  C        18.9362730736        9.6956010900        6.9201352273
  C        18.4216552124       10.2336214114        5.7246934043
  C        15.7713576680        9.1300854611        8.9467913159
  C        14.4053194675        9.3444854324        8.8942218404
  C        13.8952907403       10.0427907804        7.6709926871
  C        14.6245719216        9.5792227852        6.4093063037
  C        13.6781393104        9.0785260569       10.0464772456
  C        12.1282237955        9.1258358108        9.9403844230
  C        11.7536273353       10.1924194309        8.9729616499
  C        12.3635673664       10.0560634664        7.5324981959
  C        11.6717548998        7.6881211098        9.5377957460
  C        10.5090109357        7.5550347783        8.7337696005
  C         9.8765907395        8.6629671097        8.1662177206
  C        10.2277262348       10.1469159439        8.7027597179
  N         9.4157538908       10.6900847515        9.9353621889
  C         8.6078503284       11.9332051084        9.5999325770
  O        11.4539149475        9.4181822285       11.2135626428
  O        12.4367133852        6.7856676505       10.0042686561
  C        10.1625804025        6.2712730489        8.1531942909
  O         9.0198002017        6.0737260332        7.5143858090
  O         9.1348684312        8.5763589466        7.1086803088
  O        14.1985714306        8.7933922443       11.2289197950
  O        14.5120414837        8.1326104566        6.2939119784
  O        16.2694107732        8.5810176168       10.0608374577
  O        18.7628049422        8.7505559949        8.9955013792
  N        11.0512647221        5.2774762387        8.2675363272
  C         8.5171658556        9.6914642033       10.6976251817
  H        16.6783519997       10.6967617404        4.6530107557
  H        19.0906004153       10.6844778358        4.9640614188
  H         9.9534625534       10.8182860147        7.9433319275
  H        15.0410392348        7.9492024824        5.5322946940
  H        14.2242799934       11.1535945054        7.7576312166
  H        12.0871763879       10.9327497571        6.9502525841
  H        11.9177744803        9.1641725388        7.0803639654
  H        18.1270103105        8.4654278154        9.6110759774
  H        15.4364061719        8.5512305182       10.9037747719
  H         9.2714427299        8.9425371295       10.9638342089
  H         8.0986652047       10.2431929786       11.5177792982
  H         7.6745696673        9.4379122539       10.0174242786
  H         9.2304841386       12.7603989615        9.2629742447
  H         7.8270801290       11.5889190944        8.8587779013
  H         8.1110695635       12.3167836620       10.5113693288
  H        10.8781431161        4.2931345718        7.9930297090
  H        11.9053906707        5.4791553392        8.9740233110
  H        12.0739224652        9.0684936127       11.8580832868
  H        11.9838467151       11.2183435930        9.3117819148
  C        14.0154182358       10.2106853354        5.1491749539
  H        19.9786617217        9.7358308952        7.1949955975
  H         8.6941613564        7.0387900076        7.3197851559
  H        14.5744480928        9.7248749345        4.2425428584
  H        12.9510311580        9.9382218649        4.9853214717
  H        14.0872480442       11.3996845272        5.0746530956
  H        10.1268805640       10.8916109493       10.6286646916
      57
 i =     1474, time =      737.000, E =      -287.9606177973
  C        16.9843022436       10.2710355738        5.6016773773
  C        16.1679525792        9.7875071913        6.5822564722
  C        16.6745615476        9.3404818943        7.8378147713
  C        18.0922668008        9.2198867435        7.8991019988
  C        18.9366824952        9.6937392596        6.9192629803
  C        18.4208440062       10.2305871113        5.7202622739
  C        15.7716179461        9.1315768517        8.9486805919
  C        14.4028220738        9.3429867281        8.8982780346
  C        13.8929028661       10.0411698063        7.6697818632
  C        14.6268792885        9.5827240616        6.4111333322
  C        13.6771850970        9.0795407957       10.0467297540
  C        12.1282106298        9.1287234752        9.9407487719
  C        11.7521498556       10.1871538673        8.9741175585
  C        12.3644015943       10.0591144912        7.5317557340
  C        11.6723958966        7.6861637213        9.5368257204
  C        10.5065932091        7.5568031226        8.7304344278
  C         9.8766292963        8.6616576385        8.1638560038
  C        10.2311126129       10.1445765690        8.7041851045
  N         9.4144005760       10.6884405493        9.9323571681
  C         8.6095206412       11.9339620776        9.6001109772
  O        11.4532020150        9.4190025053       11.2104923419
  O        12.4339045133        6.7853028660       10.0056412799
  C        10.1619886790        6.2709625839        8.1539013415
  O         9.0165545163        6.0708033840        7.5197314810
  O         9.1357184457        8.5772951531        7.1088244815
  O        14.2018358687        8.7930627440       11.2267559854
  O        14.5132945111        8.1326584864        6.2925972284
  O        16.2701047882        8.5809096133       10.0610743088
  O        18.7629167630        8.7507216731        8.9948323935
  N        11.0543853219        5.2814448614        8.2616112850
  C         8.5174651962        9.6910468689       10.7000221020
  H        16.6681388054       10.6941120442        4.6490477639
  H        19.0812555067       10.6657321520        4.9682413567
  H         9.9529102435       10.8095406327        7.9454459668
  H        15.0513552186        7.9450559905        5.5279274227
  H        14.2335653682       11.1359284620        7.7669019260
  H        12.0766004461       10.9532612448        6.9571167573
  H        11.9233864590        9.1729580543        7.0846353647
  H        18.1266403017        8.4672571648        9.6166423042
  H        15.4333139204        8.5602083577       10.9036648460
  H         9.2695835122        8.9350831061       10.9503100178
  H         8.1124868071       10.2351075387       11.5195921351
  H         7.6754513297        9.4406526573       10.0190294006
  H         9.2365640151       12.7555155378        9.2759736819
  H         7.8342416257       11.5943067681        8.8558981428
  H         8.1182883770       12.3154667307       10.5149054337
  H        10.8878713193        4.2996019326        7.9977600732
  H        11.9005821296        5.4839339633        8.9700090821
  H        12.0725350165        9.0661567439       11.8517967238
  H        11.9718114473       11.2101915824        9.3103531981
  C        14.0126576943       10.2109081958        5.1482362557
  H        19.9680819094        9.7317080217        7.1885483307
  H         8.6879375858        7.0292033346        7.3199368980
  H        14.5746398023        9.7333334119        4.2553672678
  H        12.9513591970        9.9465682723        4.9921786922
  H        14.0881972844       11.3926311640        5.0765735590
  H        10.1154021181       10.8902413504       10.6278757299
      57
 i =     1475, time =      737.500, E =      -287.9643304558
  C        16.9864008708       10.2733067477        5.6036998276
  C        16.1687850312        9.7885761157        6.5800094782
  C        16.6737813641        9.3440122248        7.8377192722
  C        18.0947808104        9.2195964689        7.8990333755
  C        18.9370144488        9.6920712987        6.9179900338
  C        18.4198665573       10.2274887119        5.7161968336
  C        15.7721982439        9.1327058331        8.9508029209
  C        14.4002725495        9.3416269939        8.9022438622
  C        13.8905586811       10.0397799058        7.6685296773
  C        14.6292777208        9.5862081076        6.4128442427
  C        13.6761344525        9.0805653496       10.0473184708
  C        12.1283329701        9.1315124588        9.9412081281
  C        11.7503384923       10.1821699670        8.9748857166
  C        12.3653218453       10.0622146657        7.5312941061
  C        11.6733812862        7.6842426871        9.5361366862
  C        10.5043418263        7.5583981389        8.7269527684
  C         9.8763365739        8.6607672857        8.1612866749
  C        10.2344705022       10.1418199705        8.7058294162
  N         9.4128587098       10.6867804422        9.9293139089
  C         8.6110303194       11.9345534598        9.6003057211
  O        11.4525340620        9.4198408866       11.2072691260
  O        12.4308888493        6.7849413157       10.0068425496
  C        10.1614148308        6.2703804904        8.1547740511
  O         9.0134311807        6.0679845730        7.5250321983
  O         9.1366079068        8.5782939909        7.1092734941
  O        14.2049626947        8.7927562724       11.2244368940
  O        14.5143470158        8.1328030411        6.2913826051
  O        16.2708658795        8.5808584595       10.0613070060
  O        18.7632013651        8.7509846657        8.9938913927
  N        11.0577001343        5.2853937976        8.2559772079
  C         8.5179044763        9.6906738974       10.7019667497
  H        16.6564365403       10.6910176848        4.6455808789
  H        19.0714593568       10.6467402512        4.9725422849
  H         9.9515485881       10.8030920738        7.9440213192
  H        15.0627744612        7.9394557323        5.5217742559
  H        14.2416098673       11.1156852284        7.7760568517
  H        12.0657084071       10.9730488863        6.9640113393
  H        11.9298298566        9.1810846789        7.0877530708
  H        18.1220012449        8.4672240873        9.6267812984
  H        15.4298944201        8.5702544838       10.9009457522
  H         9.2656526943        8.9264649834       10.9375780586
  H         8.1258357603       10.2278315230       11.5240205919
  H         7.6777858015        9.4423047775       10.0215026083
  H         9.2435099191       12.7506615852        9.2874728192
  H         7.8431047136       11.6013227367        8.8542580647
  H         8.1255228511       12.3130936460       10.5180308760
  H        10.8967883052        4.3075509818        8.0022290314
  H        11.8916752489        5.4886193677        8.9631386065
  H        12.0726617735        9.0630738806       11.8480700365
  H        11.9606226905       11.2016957610        9.3100311061
  C        14.0101228059       10.2113744603        5.1469813409
  H        19.9594815293        9.7271261557        7.1817774921
  H         8.6823032013        7.0190040894        7.3192546684
  H        14.5728865989        9.7442661544        4.2706754643
  H        12.9524325844        9.9547656028        4.9997078241
  H        14.0893072474       11.3800564936        5.0789317802
  H        10.1059702362       10.8898078380       10.6284969141
      57
 i =     1476, time =      738.000, E =      -287.9682159182
  C        16.9888800680       10.2756436940        5.6053722486
  C        16.1692554183        9.7897048532        6.5779236200
  C        16.6731153681        9.3475845007        7.8375063297
  C        18.0972332449        9.2192695105        7.8993387276
  C        18.9371948852        9.6905898724        6.9162794319
  C        18.4186657383       10.2242645602        5.7125814487
  C        15.7730872552        9.1334819225        8.9531468944
  C        14.3976858712        9.3404030038        8.9060921271
  C        13.8882673723       10.0385657101        7.6672580878
  C        14.6317570094        9.5896603705        6.4144161679
  C        13.6749761266        9.0816022568       10.0482483103
  C        12.1285945353        9.1341735590        9.9417649607
  C        11.7481924093       10.1774559363        8.9752512448
  C        12.3663160402       10.0654747612        7.5311070453
  C        11.6746880110        7.6823802293        9.5357140960
  C        10.5022976340        7.5597960758        8.7233215515
  C         9.8757062363        8.6603062109        8.1585225274
  C        10.2377769935       10.1386360755        8.7076755988
  N         9.4111195092       10.6850935846        9.9262298848
  C         8.6124013019       11.9349649819        9.6005399247
  O        11.4519179167        9.4206987783       11.2039006549
  O        12.4276557948        6.7845723643       10.0078829226
  C        10.1608322776        6.2695449932        8.1558247405
  O         9.0104214587        6.0652428201        7.5302962005
  O         9.1375293942        8.5793620803        7.1100092347
  O        14.2079554445        8.7924695613       11.2219684932
  O        14.5152523279        8.1330303258        6.2902004199
  O        16.2717008642        8.5808695624       10.0615333664
  O        18.7636052225        8.7513130978        8.9927431723
  N        11.0612088903        5.2893735299        8.2506106601
  C         8.5185077253        9.6903097138       10.7034156179
  H        16.6435253335       10.6873216846        4.6430512767
  H        19.0620567448       10.6280473600        4.9759540747
  H         9.9494686181       10.7988902823        7.9391452533
  H        15.0745746648        7.9327403735        5.5149196010
  H        14.2485021355       11.0936471702        7.7850943698
  H        12.0548100607       10.9913602903        6.9713267568
  H        11.9368082497        9.1881273835        7.0893630507
  H        18.1140428269        8.4658342751        9.6404574112
  H        15.4261027644        8.5812550719       10.8957914383
  H         9.2597113410        8.9166984701       10.9256542661
  H         8.1385256934       10.2216279700       11.5315192660
  H         7.6813671971        9.4428975625       10.0248348043
  H         9.2515352735       12.7461202507        9.2973504667
  H         7.8534008970       11.6099223415        8.8536479988
  H         8.1326657223       12.3096716773       10.5207813733
  H        10.9047619700        4.3163349958        8.0062378259
  H        11.8790647096        5.4932311914        8.9536054811
  H        12.0741333234        9.0593146064       11.8467985206
  H        11.9504257875       11.1932312333        9.3109528553
  C        14.0078227128       10.2120877005        5.1454926244
  H        19.9537733311        9.7220946964        7.1748707104
  H         8.6771861563        7.0083536646        7.3177861109
  H        14.5694934766        9.7572541595        4.2877386193
  H        12.9538373713        9.9626451215        5.0078047306
  H        14.0905848786       11.3625972826        5.0816920586
  H        10.0988255157       10.8903656648       10.6306536960
      57
 i =     1477, time =      738.500, E =      -287.9711329952
  C        16.9916987548       10.2780589817        5.6066446051
  C        16.1693648615        9.7908959838        6.5760300578
  C        16.6725760910        9.3511972931        7.8371834153
  C        18.0995941258        9.2189141206        7.9000137965
  C        18.9371678862        9.6892885930        6.9141075684
  C        18.4171867335       10.2208622006        5.7095034861
  C        15.7742694388        9.1339155526        8.9556902290
  C        14.3950843652        9.3393118995        8.9097922830
  C        13.8860364246       10.0374609011        7.6659883357
  C        14.6343026149        9.5930603685        6.4158231266
  C        13.6736994044        9.0826538846       10.0495190856
  C        12.1289986265        9.1366746925        9.9424204108
  C        11.7457172622       10.1730073082        8.9752015137
  C        12.3673693128       10.0689848123        7.5311912808
  C        11.6762895389        7.6806026893        9.5355425638
  C        10.5005009850        7.5609727926        8.7195446939
  C         9.8747387916        8.6602814892        8.1555855870
  C        10.2409915136       10.1350446199        8.7096759485
  N         9.4091929001       10.6833751058        9.9231234780
  C         8.6136692589       11.9351920794        9.6008376962
  O        11.4513739934        9.4215685067       11.2004140684
  O        12.4242036514        6.7841843467       10.0087718899
  C        10.1602163069        6.2684818170        8.1570615281
  O         9.0075232800        6.0625520758        7.5355266623
  O         9.1384714177        8.5805045964        7.1110106326
  O        14.2108140150        8.7921995545       11.2193597737
  O        14.5160628656        8.1333248722        6.2889843980
  O        16.2726164982        8.5809470484       10.0617526016
  O        18.7640537563        8.7516646310        8.9914780692
  N        11.0648903031        5.2934286857        8.2454849928
  C         8.5192926387        9.6899343030       10.7043495443
  H        16.6297152297       10.6829079491        4.6418373373
  H        19.0539172006       10.6102102688        4.9774492536
  H         9.9468761141       10.7966275799        7.9312268395
  H        15.0859884647        7.9252776814        5.5084686372
  H        14.2543934521       11.0708085806        7.7940270703
  H        12.0442109955       11.0075175921        6.9793558330
  H        11.9440494411        9.1937270318        7.0891620029
  H        18.1040452362        8.4637448838        9.6562502548
  H        15.4219212090        8.5930582801       10.8884329877
  H         9.2518516074        8.9058249282       10.9145695987
  H         8.1504688056       10.2165993100       11.5422683484
  H         7.6859040259        9.4424558797       10.0289558019
  H         9.2607637155       12.7420842807        9.3055274135
  H         7.8647383694       11.6199953215        8.8537533872
  H         8.1395880423       12.3052400004       10.5232183922
  H        10.9116542655        4.3252217713        8.0095818763
  H        11.8633767479        5.4977919284        8.9417749902
  H        12.0765769857        9.0550777349       11.8476499769
  H        11.9413615497       11.1851642008        9.3132340045
  C        14.0057578536       10.2130357283        5.1438734683
  H        19.9516490734        9.7166199019        7.1679619286
  H         8.6725113102        6.9974691720        7.3155733089
  H        14.5649216463        9.7717297655        4.3055882795
  H        12.9551413142        9.9700221506        5.0163526610
  H        14.0920545466       11.3412259992        5.0848082406
  H        10.0940029662       10.8918954566       10.6342548727
      57
 i =     1478, time =      739.000, E =      -287.9722489275
  C        16.9947938838       10.2805473541        5.6074748844
  C        16.1691204557        9.7921488446        6.5743636311
  C        16.6721761558        9.3548310965        7.8367622994
  C        18.1018259533        9.2185425493        7.9010461178
  C        18.9369061818        9.6881646638        6.9114762510
  C        18.4153930162       10.2172558486        5.7070477784
  C        15.7757204844        9.1340181893        8.9583921929
  C        14.3925049434        9.3383538666        8.9132999771
  C        13.8838781098       10.0363932406        7.6647445350
  C        14.6368873752        9.5963717011        6.4170332806
  C        13.6722991791        9.0837191895       10.0511190932
  C        12.1295458687        9.1389744571        9.9431710770
  C        11.7429357026       10.1688409107        8.9747300026
  C        12.3684592560       10.0727952761        7.5315429689
  C        11.6781497125        7.6789449453        9.5356051490
  C        10.4989950449        7.5619021341        8.7156458807
  C         9.8734463579        8.6606943184        8.1525165741
  C        10.2440491342       10.1311031409        8.7117509808
  N         9.4071130322       10.6816314946        9.9200425304
  C         8.6148801213       11.9352418181        9.6012222392
  O        11.4509332289        9.4224345264       11.1968635836
  O        12.4205499019        6.7837654680       10.0095162179
  C        10.1595469717        6.2672273056        8.1584827958
  O         9.0047488372        6.0598941016        7.5407052381
  O         9.1394153196        8.5817214151        7.1122486656
  O        14.2135266267        8.7919443301       11.2166320382
  O        14.5168224718        8.1336703937        6.2876817072
  O        16.2736157396        8.5810940446       10.0619644006
  O        18.7644671239        8.7519935511        8.9901986604
  N        11.0686870080        5.2975790462        8.2405819737
  C         8.5202657246        9.6895455769       10.7047775079
  H        16.6153829004       10.6777273972        4.6422264017
  H        19.0478415645       10.5937717451        4.9761178828
  H         9.9440766990       10.7958017229        7.9209694977
  H        15.0962635862        7.9174578967        5.5034359222
  H        14.2594851041       11.0484132060        7.8028576917
  H        12.0342308867       11.0209103186        6.9882555491
  H        11.9513070210        9.1976329920        7.0869368661
  H        18.0933827324        8.4616431946        9.6725734816
  H        15.4173805132        8.6054364952       10.8791848838
  H         9.2422350819        8.8939493059       10.9043979730
  H         8.1616506674       10.2126788526       11.5560808653
  H         7.6910063325        9.4410105527       10.0337202532
  H         9.2711770522       12.7386484883        9.3119577169
  H         7.8765747650       11.6313325520        8.8541590148
  H         8.1461245468       12.2998867413       10.5254179230
  H        10.9173174920        4.3334444952        8.0120635407
  H        11.8455631357        5.5023318243        8.9282691807
  H        12.0794677836        9.0506724031       11.8501158867
  H        11.9335798845       11.1778455615        9.3169441374
  C        14.0039208113       10.2141820106        5.1422524399
  H        19.9534576563        9.7107222597        7.1611290512
  H         8.6682170631        6.9866484864        7.3126642295
  H        14.5598105941        9.7869275081        4.3229641711
  H        12.9559294922        9.9766867763        5.0251981335
  H        14.0937569519       11.3173739624        5.0882146779
  H        10.0913500406       10.8942943116       10.6389835768
      57
 i =     1479, time =      739.500, E =      -287.9712555718
  C        16.9981088139       10.2831088998        5.6078429130
  C        16.1685363564        9.7934712915        6.5729439470
  C        16.6719232106        9.3584835916        7.8362555609
  C        18.1039073378        9.2181675887        7.9024213871
  C        18.9364160962        9.6872058743        6.9083927789
  C        18.4132627416       10.2134194402        5.7052536265
  C        15.7774191247        9.1338062556        8.9612189656
  C        14.3899725683        9.3375216942        8.9165935056
  C        13.8817889385       10.0352792960        7.6635412487
  C        14.6394964437        9.5995757255        6.4180231411
  C        13.6707640330        9.0848038441       10.0530377248
  C        12.1302380148        9.1410468415        9.9440153559
  C        11.7398633711       10.1649539200        8.9738367233
  C        12.3695652307       10.0769462138        7.5321567953
  C        11.6802379271        7.6774333155        9.5358814740
  C        10.4978091297        7.5625686118        8.7116299041
  C         9.8718436746        8.6615395184        8.1493472386
  C        10.2468950865       10.1268642422        8.7138177798
  N         9.4049163709       10.6798630245        9.9170308143
  C         8.6161004874       11.9351339289        9.6017179101
  O        11.4506271107        9.4232827428       11.1932909325
  O        12.4166967272        6.7832994579       10.0101282915
  C        10.1588016115        6.2658170737        8.1600911347
  O         9.0020973766        6.0572360179        7.5458412037
  O         9.1403440609        8.5830189454        7.1136965728
  O        14.2160975052        8.7917006291       11.2137932932
  O        14.5175701559        8.1340542416        6.2862464742
  O        16.2747068749        8.5813132422       10.0621710617
  O        18.7647769699        8.7522602346        8.9889940388
  N        11.0725390785        5.3018518152        8.2358373957
  C         8.5214309321        9.6891543017       10.7047437519
  H        16.6008231537       10.6717586512        4.6443876378
  H        19.0443534831       10.5790134400        4.9713329494
  H         9.9414120096       10.7957831383        7.9091927878
  H        15.1048399275        7.9095933456        5.5005968421
  H        14.2640699047       11.0276632751        7.8116626010
  H        12.0250912285       11.0311716847        6.9981239946
  H        11.9584526249        9.1998008256        7.0825863723
  H        18.0832291350        8.4601299384        9.6880454339
  H        15.4125105846        8.6182069669       10.8683700853
  H         9.2310096996        8.8811360857       10.8951473759
  H         8.1722295240       10.2095983167       11.5725166437
  H         7.6962474264        9.4385960508       10.0389591586
  H         9.2826983458       12.7357683300        9.3167063055
  H         7.8883570404       11.6437384411        8.8543732013
  H         8.1521464144       12.2937018074       10.5274860222
  H        10.9216725546        4.3403714483        8.0135427320
  H        11.8267692867        5.5069562038        8.9138910641
  H        12.0822277041        9.0464337186       11.8535999080
  H        11.9271458651       11.1714980578        9.3221190020
  C        14.0022746640       10.2154704017        5.1407622700
  H        19.9591247440        9.7043848643        7.1543167241
  H         8.6642172720        6.9761444144        7.3090920558
  H        14.5549040591        9.8020566843        4.3385379703
  H        12.9558595571        9.9824873747        5.0342383385
  H        14.0957677357       11.2927347007        5.0918604183
  H        10.0905173992       10.8974015448       10.6443678367
      57
 i =     1480, time =      740.000, E =      -287.9683852253
  C        17.0015895855       10.2857440182        5.6077437667
  C        16.1676303371        9.7948773051        6.5717823012
  C        16.6718226272        9.3621612372        7.8356764347
  C        18.1058263677        9.2178035115        7.9041244971
  C        18.9357349118        9.6863945286        6.9048709884
  C        18.4107981866       10.2093368064        5.7041175243
  C        15.7793471748        9.1332965529        8.9641401270
  C        14.3875061052        9.3368048642        8.9196629919
  C        13.8797583164       10.0340350697        7.6623877299
  C        14.6421214177        9.6026625933        6.4187727433
  C        13.6690785643        9.0859179608       10.0552646159
  C        12.1310778359        9.1428733007        9.9449523397
  C        11.7365123850       10.1613386051        8.9725254607
  C        12.3706660034       10.0814595367        7.5330268405
  C        11.6825268973        7.6760913307        9.5363497182
  C        10.4969642272        7.5629629863        8.7074922730
  C         9.8699487203        8.6628093674        8.1461067335
  C        10.2494789321       10.1223738117        8.7157941274
  N         9.4026405024       10.6780662949        9.9141309170
  C         8.6174102413       11.9348965801        9.6023489193
  O        11.4504855269        9.4241013963       11.1897322884
  O        12.4126388095        6.7827655740       10.0106228608
  C        10.1579575274        6.2642864540        8.1618897118
  O         8.9995626147        6.0545378559        7.5509580613
  O         9.1412399342        8.5844080981        7.1153293618
  O        14.2185384380        8.7914646291       11.2108442415
  O        14.5183359007        8.1344680691        6.2846440381
  O        16.2759017043        8.5816073126       10.0623765878
  O        18.7649301646        8.7524326358        8.9879364989
  N        11.0763757094        5.3062661520        8.2311542594
  C         8.5227910158        9.6887804385       10.7043154915
  H        16.5862667923       10.6650134196        4.6483800915
  H        19.0436383221       10.5659669429        4.9628392859
  H         9.9392250935       10.7959175165        7.8967337969
  H        15.1113425881        7.9019187111        5.5004822125
  H        14.2684805542       11.0096902334        7.8205586202
  H        12.0169417236       11.0381236309        7.0089919392
  H        11.9654646655        9.2003814719        7.0761149949
  H        18.0744965904        8.4596829845        9.7015612629
  H        15.4073489060        8.6312112675       10.8563126750
  H         9.2183080673        8.8674314315       10.8867923933
  H         8.1824680699       10.2069528149       11.5909337938
  H         7.7011804435        9.4352476582       10.0444913859
  H         9.2951865391       12.7332880214        9.3199067213
  H         7.8995367828       11.6570344118        8.8538635298
  H         8.1575463496       12.2867748744       10.5295419351
  H        10.9246914339        4.3455617876        8.0139369898
  H        11.8083463810        5.5118510108        8.8996547247
  H        12.0842931556        9.0426896529       11.8575052726
  H        11.9220701386       11.1662213797        9.3287604952
  C        14.0007622244       10.2168213084        5.1395351302
  H        19.9681993652        9.6975682412        7.1473609615
  H         8.6604241895        6.9661690418        7.3048790006
  H        14.5509933224        9.8163299500        4.3509620896
  H        12.9546869477        9.9873159996        5.0434040872
  H        14.0981980694       11.2692728469        5.0957083977
  H        10.0910489325       10.9010201925       10.6498420059
      57
 i =     1481, time =      740.500, E =      -287.9645627311
  C        17.0051393711       10.2884183821        5.6071883568
  C        16.1664354499        9.7963680097        6.5708978780
  C        16.6718792808        9.3658298616        7.8350461732
  C        18.1075545153        9.2174711026        7.9061164432
  C        18.9349334907        9.6857178248        6.9009764565
  C        18.4080615251       10.2050566841        5.7036050284
  C        15.7814641811        9.1325123572        8.9670905663
  C        14.3851507246        9.3361996732        8.9224686733
  C        13.8777999585       10.0326030260        7.6613051287
  C        14.6447249612        9.6055897785        6.4192555304
  C        13.6672466318        9.0870609248       10.0577602002
  C        12.1320579579        9.1444181779        9.9459690239
  C        11.7329362996       10.1580319860        8.9708215309
  C        12.3717259498       10.0862791738        7.5341348877
  C        11.6849624624        7.6749575966        9.5369809342
  C        10.4964846542        7.5630769538        8.7032752616
  C         9.8678072805        8.6644773084        8.1428638706
  C        10.2517229280       10.1177253948        8.7175789868
  N         9.4003495960       10.6762570438        9.9114177170
  C         8.6188787381       11.9345660241        9.6031285494
  O        11.4505351734        9.4248724337       11.1862571889
  O        12.4084168273        6.7821454649       10.0110099379
  C        10.1570035575        6.2626892123        8.1638581190
  O         8.9971653437        6.0517917594        7.5560236642
  O         9.1420723822        8.5858853657        7.1171010563
  O        14.2208353303        8.7912352568       11.2078180851
  O        14.5191295562        8.1349027985        6.2828730877
  O        16.2771993696        8.5819750241       10.0625837611
  O        18.7648875312        8.7524843832        8.9870942598
  N        11.0800681511        5.3107701280        8.2264689516
  C         8.5243309203        9.6884521422       10.7035796116
  H        16.5720690160       10.6576249527        4.6540991714
  H        19.0455186939       10.5545881117        4.9509128712
  H         9.9378558125       10.7955940439        7.8845319240
  H        15.1155068715        7.8946847157        5.5033715824
  H        14.2729819256       10.9956737156        7.8295627924
  H        12.0099676241       11.0416823485        7.0206820194
  H        11.9723252366        9.1997005994        7.0677152355
  H        18.0679431810        8.4606547664        9.7121441582
  H        15.4020062915        8.6441434963       10.8434917222
  H         9.2044153993        8.8530486230       10.8793874594
  H         8.1925523291       10.2042986669       11.6103313006
  H         7.7052988790        9.4310517726       10.0500687087
  H         9.3082884824       12.7310005269        9.3217052574
  H         7.9094702926       11.6709014123        8.8521131801
  H         8.1621705348       12.2792827875       10.5316810328
  H        10.9263625038        4.3487585386        8.0132256785
  H        11.7920300963        5.5172155805        8.8869314279
  H        12.0851428243        9.0397764776       11.8612459765
  H        11.9183782248       11.1620557153        9.3367447474
  C        13.9993344882       10.2181157189        5.1387053437
  H        19.9798117335        9.6903087808        7.1401069817
  H         8.6568099484        6.9570063621        7.3000971006
  H        14.5488580055        9.8288649408        4.3588641811
  H        12.9523027922        9.9910502670        5.0525357398
  H        14.1011568126       11.2494088843        5.0996895742
  H        10.0924457876       10.9048911294       10.6547480442
      57
 i =     1482, time =      741.000, E =      -287.9611626137
  C        17.0087030448       10.2911261715        5.6061989030
  C        16.1649771801        9.7979649153        6.5702914963
  C        16.6720958938        9.3695019270        7.8343798153
  C        18.1090913758        9.2171891966        7.9083752016
  C        18.9340897321        9.6851485804        6.8967391604
  C        18.4051116374       10.2005916744        5.7036295277
  C        15.7837541332        9.1314699813        8.9700410190
  C        14.3829190767        9.3356930117        8.9250126538
  C        13.8759088201       10.0309333737        7.6603016017
  C        14.6473030496        9.6083550991        6.4194557234
  C        13.6652515309        9.0882477751       10.0605093856
  C        12.1331807876        9.1456711238        9.9470626250
  C        11.7291496628       10.1550306917        8.9687397106
  C        12.3727232878       10.0913816194        7.5354727542
  C        11.6875176249        7.6740551203        9.5377502568
  C        10.4963793865        7.5629123099        8.6989696170
  C         9.8654474568        8.6665292559        8.1396504961
  C        10.2535843173       10.1129492958        8.7191043437
  N         9.3980764032       10.6744262984        9.9089256014
  C         8.6205886606       11.9341758398        9.6040712314
  O        11.4507944790        9.4255921542       11.1828830216
  O        12.4040215605        6.7814101486       10.0113061802
  C        10.1559203235        6.2610597992        8.1659954526
  O         8.9948933361        6.0489607013        7.5610704919
  O         9.1428190952        8.5874662980        7.1189853732
  O        14.2230053313        8.7910085606       11.2047108225
  O        14.5199585455        8.1353589163        6.2809274498
  O        16.2786147590        8.5824191948       10.0627988179
  O        18.7646257384        8.7523980356        8.9865075057
  N        11.0835324037        5.3153467038        8.2216504380
  C         8.5260516045        9.6881910287       10.7026211275
  H        16.5583590027       10.6496829028        4.6613788014
  H        19.0494861487       10.5444929728        4.9361092749
  H         9.9375672023       10.7942938451        7.8732757013
  H        15.1173351549        7.8879685302        5.5092954187
  H        14.2778162668       10.9862843186        7.8387750821
  H        12.0041957695       11.0420158297        7.0330730724
  H        11.9791654483        9.1982313282        7.0575923068
  H        18.0639940783        8.4632719341        9.7192518342
  H        15.3965395897        8.6568617523       10.8302448156
  H         9.1894576146        8.8380442197       10.8728708426
  H         8.2027942938       10.2011517342       11.6298902882
  H         7.7081891152        9.4260716114       10.0555343731
  H         9.3217642976       12.7286227759        9.3223187920
  H         7.9177424816       11.6852215448        8.8486717667
  H         8.1659498832       12.2713178269       10.5340119103
  H        10.9267598753        4.3500312967        8.0114568137
  H        11.7793432020        5.5233467345        8.8769748685
  H        12.0843812411        9.0379272027       11.8643845617
  H        11.9159958366       11.1588620989        9.3459828628
  C        13.9979283498       10.2192390318        5.1383636006
  H        19.9930158410        9.6825620831        7.1322760882
  H         8.6533266847        6.9487520777        7.2947737231
  H        14.5490301852        9.8391332073        4.3613341551
  H        12.9487101907        9.9936695452        5.0615985980
  H        14.1047910919       11.2352090128        5.1038005660
  H        10.0942336183       10.9087994272       10.6585219326
      57
 i =     1483, time =      741.500, E =      -287.9596160435
  C        17.0121529273       10.2938026107        5.6048302622
  C        16.1633146530        9.7996590406        6.5699722196
  C        16.6724696036        9.3731156938        7.8337067267
  C        18.1104096351        9.2169846514        7.9108276206
  C        18.9333037678        9.6846666414        6.8922820147
  C        18.4020862456       10.1960547215        5.7040747905
  C        15.7861544621        9.1302065965        8.9729028188
  C        14.3808667129        9.3352818589        8.9272491673
  C        13.8741289666       10.0290429845        7.6594093585
  C        14.6497996557        9.6109020114        6.4193560634
  C        13.6631188352        9.0894707393       10.0634368240
  C        12.1344244755        9.1465994178        9.9482061726
  C        11.7252472950       10.1523950950        8.9663439804
  C        12.3736189280       10.0966185233        7.5370052291
  C        11.6901113937        7.6734257338        9.5386151109
  C        10.4966552416        7.5624808836        8.6946534028
  C         9.8629511832        8.6689048063        8.1365676456
  C        10.2549879796       10.1081643103        8.7202829455
  N         9.3958940689       10.6725993536        9.9067311554
  C         8.6225759624       11.9337641375        9.6051613040
  O        11.4512681993        9.4262472413       11.1796873987
  O        12.3995355290        6.7805424814       10.0115228981
  C        10.1547135112        6.2594636935        8.1682559722
  O         8.9927772387        6.0460671177        7.5660281572
  O         9.1434399976        8.5891349609        7.1209160542
  O        14.2250220425        8.7907852746       11.2015821469
  O        14.5208010535        8.1358323525        6.2788562005
  O        16.2801339381        8.5829341205       10.0630243068
  O        18.7641395206        8.7521642943        8.9862141601
  N        11.0866303613        5.3198714817        8.2166752556
  C         8.5279168526        9.6880166687       10.7015397783
  H        16.5454957648       10.6414764837        4.6697956872
  H        19.0547278136       10.5353934891        4.9195664610
  H         9.9385613556       10.7916423426        7.8637515175
  H        15.1169892511        7.8818984106        5.5179104011
  H        14.2829965601       10.9819806985        7.8480497410
  H        11.9997065830       11.0394609886        7.0457133862
  H        11.9860113134        9.1965660549        7.0462315342
  H        18.0629560917        8.4675953924        9.7224499095
  H        15.3911277149        8.6689695522       10.8171784660
  H         9.1738622977        8.8227978091       10.8672988438
  H         8.2132654511       10.1971358253       11.6484290982
  H         7.7094515389        9.4205014110       10.0606688091
  H         9.3350864644       12.7259100188        9.3219717951
  H         7.9239221089       11.6996381814        8.8433046116
  H         8.1687625128       12.2631327890       10.5365723019
  H        10.9259962861        4.3496737852        8.0087724288
  H        11.7718096493        5.5303823084        8.8710571536
  H        12.0817536661        9.0373378213       11.8665493781
  H        11.9148610443       11.1564678947        9.3561494631
  C        13.9965290592       10.2200644069        5.1385620879
  H        20.0065318208        9.6744517299        7.1237466928
  H         8.6500298030        6.9415898532        7.2890592919
  H        14.5516980264        9.8466755936        4.3579154664
  H        12.9441062510        9.9951451268        5.0703810748
  H        14.1091461141       11.2285895197        5.1079747133
  H        10.0959622425       10.9124669841       10.6606022184
      57
 i =     1484, time =      742.000, E =      -287.9604703425
  C        17.0154204369       10.2964226816        5.6031344692
  C        16.1614883381        9.8014670408        6.5699343346
  C        16.6729989733        9.3766676692        7.8330461438
  C        18.1115113440        9.2168812877        7.9134299964
  C        18.9326573254        9.6842385933        6.8876667120
  C        18.3990837296       10.1914920347        5.7048076290
  C        15.7886381459        9.1287435987        8.9756359559
  C        14.3790101480        9.3349549941        8.9291777269
  C        13.8724866911       10.0269598579        7.6586492691
  C        14.6522001363        9.6132205473        6.4189473367
  C        13.6608462423        9.0907413084       10.0665051313
  C        12.1357824062        9.1471951768        9.9493875745
  C        11.7212677957       10.1501369763        8.9636736830
  C        12.3743960264       10.1019046107        7.5387192174
  C        11.6927010803        7.6730953780        9.5395428872
  C        10.4973098138        7.5617999986        8.6903387175
  C         9.8603693354        8.6715696382        8.1336671595
  C        10.2558978039       10.1034048942        8.7210671283
  N         9.3938317247       10.6707694534        9.9048590432
  C         8.6248824610       11.9333566423        9.6063832729
  O        11.4519546994        9.4268415170       11.1766841169
  O        12.3949751369        6.7795125968       10.0116769445
  C        10.1533773750        6.2579374651        8.1706235167
  O         8.9908060740        6.0430960979        7.5709061041
  O         9.1439057736        8.5909003570        7.1228548905
  O        14.2268941140        8.7905626877       11.1984446989
  O        14.5216356625        8.1363311472        6.2766940215
  O        16.2817641104        8.5835207725       10.0632665386
  O        18.7634324783        8.7517793236        8.9862275625
  N        11.0893183501        5.3242886898        8.2114773270
  C         8.5299128686        9.6879328550       10.7004087289
  H        16.5335655806       10.6332017053        4.6789402849
  H        19.0603954940       10.5268072865        4.9023308313
  H         9.9409534383       10.7873832274        7.8564063845
  H        15.1148706799        7.8764014219        5.5287042130
  H        14.2884506603       10.9826000128        7.8573067900
  H        11.9964154485       11.0345484898        7.0582714602
  H        11.9930003727        9.1953001602        7.0340096606
  H        18.0648769966        8.4736129056        9.7216794124
  H        15.3858688169        8.6802828150       10.8046764516
  H         9.1578171028        8.8074721504       10.8626055419
  H         8.2241448433       10.1919115880       11.6651783390
  H         7.7088519041        9.4144972318       10.0654113212
  H         9.3479560002       12.7226053880        9.3209092973
  H         7.9279178917       11.7140808914        8.8359377611
  H         8.1705800068       12.2548501285       10.5394013805
  H        10.9242311687        4.3481947099        8.0053316407
  H        11.7701679310        5.5384288737        8.8698050880
  H        12.0771429743        9.0380827591       11.8675729892
  H        11.9148376805       11.1545762535        9.3670182750
  C        13.9951310993       10.2205239730        5.1392908145
  H        20.0193393584        9.6659937159        7.1143050580
  H         8.6469552981        6.9354776443        7.2830434073
  H        14.5566275223        9.8515318133        4.3488234280
  H        12.9387358914        9.9955379453        5.0788210411
  H        14.1142475788       11.2303740454        5.1122283131
  H        10.0973025624       10.9157096040       10.6606142448
      57
 i =     1485, time =      742.500, E =      -287.9629734335
  C        17.0184552439       10.2989709845        5.6011624986
  C        16.1595318295        9.8034148201        6.5701702286
  C        16.6736847578        9.3801702517        7.8324143569
  C        18.1124060649        9.2169043329        7.9161468047
  C        18.9322185507        9.6838263852        6.8829352329
  C        18.3961850385       10.1869268853        5.7056971467
  C        15.7911902372        9.1270938569        8.9782149754
  C        14.3773553997        9.3347008410        8.9308081868
  C        13.8710129873       10.0247341410        7.6580445841
  C        14.6545007157        9.6153118353        6.4182204151
  C        13.6584239160        9.0920773562       10.0696876465
  C        12.1372526425        9.1474547645        9.9505984921
  C        11.7172332331       10.1482580863        8.9607599726
  C        12.3750490034       10.1071673207        7.5406142283
  C        11.6952547274        7.6730889692        9.5405045231
  C        10.4983405663        7.5608889376        8.6860202725
  C         9.8577447184        8.6744990505        8.1309889041
  C        10.2562871449       10.0986750595        8.7214253107
  N         9.3919011664       10.6689182614        9.9033149855
  C         8.6275387755       11.9329694511        9.6077133521
  O        11.4528470418        9.4273867305       11.1738646251
  O        12.3903380529        6.7782845652       10.0117856288
  C        10.1519053784        6.2565065411        8.1730904469
  O         8.9889557026        6.0400255231        7.5757356631
  O         9.1441872607        8.5927802849        7.1247722478
  O        14.2286377798        8.7903372097       11.1952980973
  O        14.5224324707        8.1368710133        6.2744798562
  O        16.2835195872        8.5841833174       10.0635332885
  O        18.7625153218        8.7512426289        8.9865487836
  N        11.0916144166        5.3285687051        8.2060142109
  C         8.5320302597        9.6879305714       10.6992790944
  H        16.5225518911       10.6250376249        4.6883728666
  H        19.0656916467       10.5182464101        4.8853629737
  H         9.9447997493       10.7813652967        7.8515048168
  H        15.1115552012        7.8712876763        5.5409941098
  H        14.2939821108       10.9876030350        7.8664268373
  H        11.9941610741       11.0279383842        7.0704053965
  H        12.0002824705        9.1949943378        7.0212585140
  H        18.0696516375        8.4812480564        9.7170984742
  H        15.3808405944        8.6906780958       10.7930416377
  H         9.1414232833        8.7921766072       10.8586935324
  H         8.2356036141       10.1852092760       11.6795727993
  H         7.7062785384        9.4082265454       10.0698046866
  H         9.3601674498       12.7184815672        9.3193623379
  H         7.9298592199       11.7286020666        8.8266839311
  H         8.1714088814       12.2465441522       10.5425107086
  H        10.9216291418        4.3461958005        8.0012922750
  H        11.7744338058        5.5474489546        8.8732042411
  H        12.0705441691        9.0401566934       11.8674457572
  H        11.9157724298       11.1528481585        9.3783855930
  C        13.9937568269       10.2206111040        5.1404958996
  H        20.0306038875        9.6571746305        7.1037342724
  H         8.6441592391        6.9302674507        7.2768079376
  H        14.5632397020        9.8540409563        4.3347643882
  H        12.9328849472        9.9949408938        5.0868972481
  H        14.1200402017       11.2403902194        5.1166083292
  H        10.0980362109       10.9183952688       10.6583079434
      57
 i =     1486, time =      743.000, E =      -287.9654383700
  C        17.0211479407       10.3013770053        5.5990123082
  C        16.1575214139        9.8054869297        6.5706649252
  C        16.6745124278        9.3835613185        7.8318408208
  C        18.1130873741        9.2170794544        7.9188814943
  C        18.9320499997        9.6833988909        6.8782302811
  C        18.3935213953       10.1824743185        5.7066005958
  C        15.7937421226        9.1253041024        8.9805628989
  C        14.3759408286        9.3345142411        8.9321182230
  C        13.8697780449       10.0224867184        7.6576353152
  C        14.6566490809        9.6171339112        6.4171847721
  C        13.6558974044        9.0934684423       10.0728866237
  C        12.1387999418        9.1473716572        9.9518033354
  C        11.7132523219       10.1467968236        8.9576997003
  C        12.3755677345       10.1122157675        7.5426544911
  C        11.6976858237        7.6734299828        9.5414502056
  C        10.4997190277        7.5597919703        8.6817870979
  C         9.8551781706        8.6776028760        8.1286286641
  C        10.2561286396       10.0940710055        8.7213323962
  N         9.3901467716       10.6670636343        9.9021256623
  C         8.6304959988       11.9326193245        9.6090871989
  O        11.4539102880        9.4278884285       11.1712706763
  O        12.3857225602        6.7768491966       10.0118635224
  C        10.1503285239        6.2552216229        8.1755938113
  O         8.9872361928        6.0369051940        7.5804458212
  O         9.1442490582        8.5947525350        7.1265985044
  O        14.2302316543        8.7901100522       11.1922104052
  O        14.5231338641        8.1374612919        6.2723116426
  O        16.2853765305        8.5849112996       10.0638268326
  O        18.7614301279        8.7505709855        8.9871573997
  N        11.0935377769        5.3326035409        8.2004095598
  C         8.5342085901        9.6879879149       10.6982075532
  H        16.5126246475       10.6173461017        4.6974046212
  H        19.0698067476       10.5094735227        4.8698788284
  H         9.9500016326       10.7736919942        7.8492591579
  H        15.1078549580        7.8663873585        5.5536477105
  H        14.2991674128       10.9960519087        7.8750308800
  H        11.9927696077       11.0205684459        7.0814602383
  H        12.0078164713        9.1961435488        7.0085709906
  H        18.0768857044        8.4901645030        9.7092118250
  H        15.3762262913        8.6998268546       10.7827882274
  H         9.1251202377        8.7773604261       10.8555351949
  H         8.2475106443       10.1770050295       11.6908995012
  H         7.7018138824        9.4020297333       10.0738816518
  H         9.3713073239       12.7134616024        9.3175798622
  H         7.9300254156       11.7429847306        8.8160673721
  H         8.1712697248       12.2384536739       10.5458001268
  H        10.9184113267        4.3443416070        7.9968949821
  H        11.7838160642        5.5570267357        8.8805154754
  H        12.0622317224        9.0434212311       11.8663208151
  H        11.9174783328       11.1509778396        9.3897886967
  C        13.9924853504       10.2203809590        5.1420625312
  H        20.0394255631        9.6481757354        7.0920935621
  H         8.6417840711        6.9258521139        7.2705873113
  H        14.5705575772        9.8546868896        4.3171449244
  H        12.9270027929        9.9934857257        5.0944205182
  H        14.1262309116       11.2572744313        5.1210686712
  H        10.0980407675       10.9203786425       10.6536209837
      57
 i =     1487, time =      743.500, E =      -287.9662872517
  C        17.0234763832       10.3036398806        5.5967270287
  C        16.1554785839        9.8077224851        6.5714105404
  C        16.6754871167        9.3868746438        7.8313374067
  C        18.1135742507        9.2174345898        7.9216110040
  C        18.9321873774        9.6829129584        6.8735620580
  C        18.3911297054       10.1781170896        5.7074136219
  C        15.7962967510        9.1233726500        8.9826760228
  C        14.3747584807        9.3343847915        8.9331299291
  C        13.8688160911       10.0202886863        7.6574478817
  C        14.6586557960        9.6187016178        6.4158299967
  C        13.6532484479        9.0949413461       10.0760897346
  C        12.1404285104        9.1469455873        9.9529987754
  C        11.7093221909       10.1457383763        8.9545097631
  C        12.3759679374       10.1170028277        7.5448627323
  C        11.6999781949        7.6741421840        9.5423570685
  C        10.5014463293        7.5585314862        8.6776106511
  C         9.8526980771        8.6808708998        8.1266086905
  C        10.2554089394       10.0895508356        8.7207831193
  N         9.3885523154       10.6651692348        9.9012663892
  C         8.6337610253       11.9323064539        9.6104699736
  O        11.4551272451        9.4283719851       11.1688584303
  O        12.3811001249        6.7751637457       10.0119269400
  C        10.1486427786        6.2540886063        8.1781388690
  O         8.9856036042        6.0337032873        7.5850982299
  O         9.1440623905        8.5968473527        7.1283183333
  O        14.2317005208        8.7898761484       11.1891662973
  O        14.5236963998        8.1381304758        6.2702329662
  O        16.2873597540        8.5857136616       10.0641571444
  O        18.7602054653        8.7497713382        8.9880278423
  N        11.0952024828        5.3364153397        8.1946723406
  C         8.5364407979        9.6880715319       10.6972016612
  H        16.5036228992       10.6102620995        4.7055920763
  H        19.0722141007       10.5000997298        4.8564700413
  H         9.9565079528       10.7644097868        7.8496132672
  H        15.1045898727        7.8613257500        5.5657718291
  H        14.3036809599       11.0070218431        7.8829502263
  H        11.9919693884       11.0132732804        7.0910774333
  H        12.0157196858        9.1991447226        6.9961558438
  H        18.0861209774        8.5001495494        9.6986421189
  H        15.3720698796        8.7076958544       10.7740752372
  H         9.1088881564        8.7630615151       10.8529892371
  H         8.2600013046       10.1671793827       11.6989905205
  H         7.6955812436        9.3961066794       10.0778638155
  H         9.3813541276       12.7074190400        9.3157430578
  H         7.9288764763       11.7574275235        8.8045102284
  H         8.1702287302       12.2305757140       10.5492113864
  H        10.9147091125        4.3431949364        7.9922462366
  H        11.7971781583        5.5668733740        8.8906604905
  H        12.0524149917        9.0477197226       11.8644966761
  H        11.9197959553       11.1486375318        9.4010774226
  C        13.9913736163       10.2199365282        5.1438954239
  H        20.0453963095        9.6389354034        7.0791938163
  H         8.6399124689        6.9219431725        7.2644558513
  H        14.5776917662        9.8540940065        4.2971438371
  H        12.9213878485        9.9912967001        5.1014248521
  H        14.1326011432       11.2793222960        5.1256756942
  H        10.0973251494       10.9216304460       10.6465498542
      57
 i =     1488, time =      744.000, E =      -287.9646630287
  C        17.0253847793       10.3057250041        5.5943791511
  C        16.1534532162        9.8101298428        6.5723905674
  C        16.6766012967        9.3900943824        7.8309238321
  C        18.1138782254        9.2179947861        7.9242720624
  C        18.9326515707        9.6823321584        6.8690063253
  C        18.3890685160       10.1738958928        5.7080347635
  C        15.7988207467        9.1213226048        8.9845200829
  C        14.3738191027        9.3343059506        8.9338479533
  C        13.8681777573       10.0182461256        7.6575137816
  C        14.6605006306        9.6200042330        6.4141633335
  C        13.6505001839        9.0965020517       10.0792356799
  C        12.1421177677        9.1461793337        9.9541634783
  C        11.7054965413       10.1450835896        8.9512522309
  C        12.3762648057       10.1214143671        7.5472350176
  C        11.7020817860        7.6752403234        9.5431894664
  C        10.5035008101        7.5571496977        8.6735262686
  C         9.8503692961        8.6842455810        8.1249814609
  C        10.2541243998       10.0851319933        8.7197874766
  N         9.3871188284       10.6632228596        9.9007189488
  C         8.6372820924       11.9320310048        9.6118044442
  O        11.4564579163        9.4288600125       11.1666130090
  O        12.3765100753        6.7732095913       10.0119895097
  C        10.1468725418        6.2531273372        8.1806921874
  O         8.9840364130        6.0304353507        7.5896852186
  O         9.1435991845        8.5990656139        7.1298926263
  O        14.2330452335        8.7896336333       11.1861965128
  O        14.5240651283        8.1388998117        6.2683180320
  O        16.2894663456        8.5865889018       10.0645299818
  O        18.7589005937        8.7488668997        8.9891072216
  N        11.0967089649        5.3399789543        8.1889112702
  C         8.5386836433        9.6881372990       10.6962673737
  H        16.4955122479       10.6040160156        4.7123825488
  H        19.0724843583       10.4899519826        4.8457707007
  H         9.9641252306       10.7537967497        7.8523908657
  H        15.1026423121        7.8557764915        5.5763033546
  H        14.3071216167       11.0194294676        7.8898811636
  H        11.9914927106       11.0070158563        7.0987396687
  H        12.0239505193        9.2042607606        6.9843609181
  H        18.0965463557        8.5107625916        9.6864237481
  H        15.3684745342        8.7141368492       10.7671647620
  H         9.0929421938        8.7495349541       10.8509493952
  H         8.2729898604       10.1558288541       11.7036868908
  H         7.6878753872        9.3907708374       10.0819640479
  H         9.3901927860       12.7003764888        9.3140321622
  H         7.9269529511       11.7719119991        8.7926901120
  H         8.1683828270       12.2230130054       10.5525962131
  H        10.9106788518        4.3432369705        7.9874848938
  H        11.8130343752        5.5765256942        8.9022666222
  H        12.0415413605        9.0527706719       11.8624318505
  H        11.9225422027       11.1455738841        9.4119442826
  C        13.9904995821       10.2194082342        5.1458748748
  H        20.0481844572        9.6295220726        7.0650659712
  H         8.6386661762        6.9182924882        7.2585862031
  H        14.5836742279        9.8528752195        4.2762101883
  H        12.9164135954        9.9885278055        5.1078394140
  H        14.1387957309       11.3042837597        5.1304161960
  H        10.0960100338       10.9221392541       10.6372938269
      57
 i =     1489, time =      744.500, E =      -287.9608550272
  C        17.0268095291       10.3075827271        5.5920586288
  C        16.1515123159        9.8126913459        6.5735749852
  C        16.6778345862        9.3931751080        7.8306216963
  C        18.1140126137        9.2187760982        7.9267780967
  C        18.9334371728        9.6816285924        6.8646762072
  C        18.3873941353       10.1698831269        5.7083770235
  C        15.8012582428        9.1191968287        8.9860506461
  C        14.3731373576        9.3342722721        8.9342755262
  C        13.8679102822       10.0164771000        7.6578573880
  C        14.6621487127        9.6210229549        6.4122143735
  C        13.6477078583        9.0981396353       10.0822325147
  C        12.1438284380        9.1450887150        9.9552651747
  C        11.7018618884       10.1448281055        8.9480201845
  C        12.3764756308       10.1253141894        7.5497427536
  C        11.7039326254        7.6767178446        9.5439073104
  C        10.5058351921        7.5557067224        8.6696095912
  C         9.8482734439        8.6876345114        8.1238035245
  C        10.2522988123       10.0808651347        8.7183849365
  N         9.3858506773       10.6612289650        9.9004559648
  C         8.6409600098       11.9317915705        9.6130243460
  O        11.4578425899        9.4293739997       11.1645315657
  O        12.3720339004        6.7709950629       10.0120619027
  C        10.1450675854        6.2523584997        8.1831942671
  O         8.9825250945        6.0271490623        7.5941572197
  O         9.1428421068        8.6013844980        7.1312728740
  O        14.2342545056        8.7893829726       11.1833602775
  O        14.5241912286        8.1397790777        6.2666457825
  O        16.2916712989        8.5875260800       10.0649469784
  O        18.7576037712        8.7478970029        8.9903105314
  N        11.0981413650        5.3432467982        8.1832910066
  C         8.5408700238        9.6881332559       10.6954034739
  H        16.4883289786       10.5988566136        4.7172409643
  H        19.0703717563       10.4790476987        4.8382936859
  H         9.9725090083       10.7423698165        7.8572021013
  H        15.1027674898        7.8495162422        5.5842804023
  H        14.3091118144       11.0321157241        7.8954827873
  H        11.9910964984       11.0027300506        7.1039326240
  H        12.0323364213        9.2115543469        6.9735813569
  H        18.1069717505        8.5213665815        9.6740294799
  H        15.3655579757        8.7189783450       10.7623128737
  H         9.0776460592        8.7371418183       10.8493136367
  H         8.2862191506       10.1432688241       11.7050056232
  H         7.6791541000        9.3863873790       10.0863763985
  H         9.3977126671       12.6925126023        9.3126117421
  H         7.9248442184       11.7862564985        8.7814278506
  H         8.1658815057       12.2159256631       10.5557417032
  H        10.9064946408        4.3448070433        7.9827621571
  H        11.8297447728        5.5854700591        8.9138744661
  H        12.0302648709        9.0581734978       11.8607239539
  H        11.9255092648       11.1416362241        9.4220042339
  C        13.9899391418       10.2189338643        5.1478697792
  H        20.0476817577        9.6200901976        7.0499378980
  H         8.6381589445        6.9146921890        7.2531991729
  H        14.5876141756        9.8515995815        4.2558917245
  H        12.9124621296        9.9853672789        5.1135456669
  H        14.1444022777       11.3296705509        5.1352159210
  H        10.0943487210       10.9219452696       10.6263007649
      57
 i =     1490, time =      745.000, E =      -287.9559416760
  C        17.0277198776       10.3091960571        5.5898152028
  C        16.1496926986        9.8154182976        6.5749440967
  C        16.6791794955        9.3961144517        7.8304452423
  C        18.1139977856        9.2197981643        7.9290818823
  C        18.9345245823        9.6807710359        6.8606170093
  C        18.3861154371       10.1660879645        5.7083832386
  C        15.8035885390        9.1170107715        8.9872535359
  C        14.3727124588        9.3342777858        8.9344288045
  C        13.8680420473       10.0150599265        7.6584966346
  C        14.6635920551        9.6217592550        6.4099955655
  C        13.6448957848        9.0998616942       10.0850302643
  C        12.1455415028        9.1436834813        9.9562878661
  C        11.6984496266       10.1449497223        8.9448612281
  C        12.3766215769       10.1286525976        7.5523835342
  C        11.7055010440        7.6785721523        9.5444855629
  C        10.5084253241        7.5542466136        8.6658829497
  C         9.8464543151        8.6909886858        8.1230978964
  C        10.2499512025       10.0767346575        8.7166190347
  N         9.3847247300       10.6591650541        9.9004318803
  C         8.6447349058       11.9315799443        9.6140894779
  O        11.4592361887        9.4299431819       11.1625767302
  O        12.3676896049        6.7685106650       10.0121528458
  C        10.1432597249        6.2517840334        8.1856180346
  O         8.9810396832        6.0238487246        7.5985276915
  O         9.1417742152        8.6038080091        7.1324382135
  O        14.2353348000        8.7891214306       11.1806765389
  O        14.5240489262        8.1407793492        6.2652464312
  O        16.2939759738        8.5885251954       10.0654141121
  O        18.7563981353        8.7468937679        8.9915507476
  N        11.0995881913        5.3462272425        8.1778881769
  C         8.5429630322        9.6880045665       10.6945827590
  H        16.4820253661       10.5948994886        4.7198429879
  H        19.0658089295       10.4673564154        4.8341956859
  H         9.9813532239       10.7306256846        7.8635276132
  H        15.1054033848        7.8423770516        5.5892466790
  H        14.3094002893       11.0442096591        7.8995508964
  H        11.9906030808       11.0010648315        7.1063695079
  H        12.0407654745        9.2210093010        6.9639826353
  H        18.1161303618        8.5314134409        9.6629990239
  H        15.3633697506        8.7221671893       10.7596175801
  H         9.0631475174        8.7260324251       10.8479447417
  H         8.2995645895       10.1297580824       11.7032286837
  H         7.6698148581        9.3832348934       10.0913398498
  H         9.4040014171       12.6839913081        9.3115883608
  H         7.9230808346       11.8004371642        8.7713457407
  H         8.1628737749       12.2093623990       10.5584609459
  H        10.9022504508        4.3480770584        7.9781293516
  H        11.8460658952        5.5934107909        8.9243820707
  H        12.0191402673        9.0635607339       11.8600007722
  H        11.9285370765       11.1367171649        9.4310527084
  C        13.9897411996       10.2186292709        5.1497905209
  H        20.0440529738        9.6106604929        7.0339040498
  H         8.6384608614        6.9109145309        7.2484224711
  H        14.5888858007        9.8507233331        4.2372724258
  H        12.9097935986        9.9819627124        5.1185218214
  H        14.1491290967       11.3535896896        5.1400514483
  H        10.0926818431       10.9211438625       10.6140272520
      57
 i =     1491, time =      745.500, E =      -287.9512596968
  C        17.0280894852       10.3105531212        5.5876861718
  C        16.1480267746        9.8183204949        6.5764772196
  C        16.6806276362        9.3989107417        7.8304070144
  C        18.1138563159        9.2210772799        7.9311423291
  C        18.9358757966        9.6797330176        6.8568649015
  C        18.3852232990       10.1625124517        5.7080177357
  C        15.8057931362        9.1147786943        8.9881190311
  C        14.3725420919        9.3343171057        8.9343257729
  C        13.8685919529       10.0140587384        7.6594427585
  C        14.6648248048        9.6222158239        6.4075220735
  C        13.6420925119        9.1016741794       10.0875805251
  C        12.1472369430        9.1419751820        9.9572167603
  C        11.6952858490       10.1454195619        8.9418184083
  C        12.3767192995       10.1314141012        7.5551477682
  C        11.7067650003        7.6807906855        9.5449042222
  C        10.5112458264        7.5528138629        8.6623688833
  C         9.8449468804        8.6942596997        8.1228763221
  C        10.2471086375       10.0727179131        8.7145470331
  N         9.3837112526       10.6570072745        9.9005938039
  C         8.6485458339       11.9313851448        9.6149705601
  O        11.4605956339        9.4305957003       11.1607117120
  O        12.3634897410        6.7657537388       10.0122677297
  C        10.1414852494        6.2514011265        8.1879360910
  O         8.9795517299        6.0205366345        7.6028112787
  O         9.1403845198        8.6063384898        7.1333746736
  O        14.2362918989        8.7888460796       11.1781639753
  O        14.5236359092        8.1418996574        6.2641209935
  O        16.2963815545        8.5895860429       10.0659371303
  O        18.7553690785        8.7458894423        8.9927359656
  N        11.1011179357        5.3489360541        8.1727621288
  C         8.5449292227        9.6876953186       10.6937662181
  H        16.4766003336       10.5922064557        4.7200053627
  H        19.0588857048       10.4549217067        4.8334325611
  H         9.9903072697       10.7191597989        7.8707081379
  H        15.1106025372        7.8343773230        5.5912075226
  H        14.3078216163       11.0550047870        7.9019315339
  H        11.9899494840       11.0023812503        7.1059265551
  H        12.0490852431        9.2324793136        6.9556539276
  H        18.1226923146        8.5403728866        9.6549161552
  H        15.3619376551        8.7236770871       10.7591202922
  H         9.0495899485        8.7163170726       10.8467028188
  H         8.3128714374       10.1156300785       11.6988210096
  H         7.6602500726        9.3815643445       10.0970626513
  H         9.4092192136       12.6750407377        9.3110337933
  H         7.9221187551       11.8143980231        8.7629754944
  H         8.1595202439       12.2033645628       10.5605636937
  H        10.8980113939        4.3530568669        7.9736014298
  H        11.8610069050        5.6001501586        8.9329481527
  H        12.0086949804        9.0685781142       11.8608670326
  H        11.9314837283       11.1307936677        9.4389279828
  C        13.9899392887       10.2185887232        5.1515656048
  H        20.0376787018        9.6012365444        7.0170999252
  H         8.6396080345        6.9067826861        7.2443596214
  H        14.5870524644        9.8505960600        4.2212152049
  H        12.9086021187        9.9784482331        5.1227562139
  H        14.1527403972       11.3745221735        5.1448932579
  H        10.0914329974       10.9198666580       10.6010210559
      57
 i =     1492, time =      746.000, E =      -287.9479209263
  C        17.0278962420       10.3116583066        5.5856769134
  C        16.1465278535        9.8214334034        6.5781674513
  C        16.6821833036        9.4015878332        7.8305181008
  C        18.1136102578        9.2226391711        7.9329427053
  C        18.9374481430        9.6784832030        6.8534137050
  C        18.3846848898       10.1591202289        5.7072618740
  C        15.8078754085        9.1124934098        8.9886475368
  C        14.3726226756        9.3343857552        8.9339838967
  C        13.8695767241       10.0135162950        7.6607100315
  C        14.6658538437        9.6223995800        6.4047882216
  C        13.6393052389        9.1035981822       10.0898591503
  C        12.1489093078        9.1399601152        9.9580464008
  C        11.6923632658       10.1462084595        8.9389023312
  C        12.3767793862       10.1336430561        7.5580425693
  C        11.7077205514        7.6833722698        9.5451516683
  C        10.5142969241        7.5514399831        8.6590582979
  C         9.8437646751        8.6974293400        8.1231392602
  C        10.2437768627       10.0687507712        8.7122174124
  N         9.3827671979       10.6547112172        9.9008865175
  C         8.6523685286       11.9311919527        9.6156571745
  O        11.4618962930        9.4313621912       11.1588892778
  O        12.3594026494        6.7627019064       10.0124099045
  C        10.1397671968        6.2512007832        8.1901415218
  O         8.9780222453        6.0171828157        7.6070625172
  O         9.1386542018        8.6089998185        7.1340830911
  O        14.2371391483        8.7885512586       11.1758182477
  O        14.5229686797        8.1431367868        6.2632332712
  O        16.2989115553        8.5907182758       10.0665265092
  O        18.7545815631        8.7449017547        8.9937956905
  N        11.1027944638        5.3514197763        8.1679104991
  C         8.5467575864        9.6871470861       10.6928971713
  H        16.4720653888       10.5907649434        4.7176882069
  H        19.0497716692       10.4417391019        4.8357662759
  H         9.9990726468       10.7085401411        7.8780405700
  H        15.1180876083        7.8256595698        5.5906185625
  H        14.3042720008       11.0640523874        7.9025367914
  H        11.9892014329       11.0067340270        7.1026509774
  H        12.0571823979        9.2458078576        6.9485359843
  H        18.1255388709        8.5478930038        9.6510911674
  H        15.3612559477        8.7235143898       10.7608137515
  H         9.0369955409        8.7079784980       10.8454364527
  H         8.3260803784       10.1011522812       11.6923720686
  H         7.6507321678        9.3815811619       10.1037633541
  H         9.4136328709       12.6658590892        9.3109850495
  H         7.9223159208       11.8281791196        8.7566662050
  H         8.1559548344       12.1979172107       10.5618856300
  H        10.8937773364        4.3596521752        7.9691199055
  H        11.8739482137        5.6056278288        8.9390427797
  H        11.9992704259        9.0729736381       11.8638302258
  H        11.9342540590       11.1238691854        9.4455814094
  C        13.9905565075       10.2188858049        5.1531562199
  H        20.0290791940        9.5917135150        6.9995423281
  H         8.6416124919        6.9021381446        7.2410520981
  H        14.5818234026        9.8514708321        4.2082289616
  H        12.9090043952        9.9749088752        5.1262832287
  H        14.1550865486       11.3914885514        5.1497531035
  H        10.0910694977       10.9182550986       10.5877622630
      57
 i =     1493, time =      746.500, E =      -287.9465984123
  C        17.0271182100       10.3125024675        5.5838099260
  C        16.1452275442        9.8247484343        6.5799842795
  C        16.6838282790        9.4041307984        7.8307876887
  C        18.1132859051        9.2244860404        7.9344459767
  C        18.9391611621        9.6770120746        6.8502998576
  C        18.3844614619       10.1559186834        5.7061270729
  C        15.8098097922        9.1101793336        8.9888317840
  C        14.3729514971        9.3344788491        8.9334245714
  C        13.8709946901       10.0134742319        7.6622908847
  C        14.6666716277        9.6223126980        6.4018277450
  C        13.6365854430        9.1056263423       10.0918091042
  C        12.1505283675        9.1376621769        9.9587598395
  C        11.6897130006       10.1472734745        8.9361609497
  C        12.3768043223       10.1353825584        7.5610259052
  C        11.7083555878        7.6862709586        9.5452168430
  C        10.5175364230        7.5501761558        8.6559907207
  C         9.8429313490        8.7004337515        8.1238761552
  C        10.2400096478       10.0648244910        8.7097170191
  N         9.3818623329       10.6522645911        9.9012507309
  C         8.6561282265       11.9309856101        9.6161384439
  O        11.4631045823        9.4322568474       11.1571009521
  O        12.3554485321        6.7593800807       10.0125775812
  C        10.1381557398        6.2511764493        8.1921948655
  O         8.9764378699        6.0138031383        7.6112743053
  O         9.1365924177        8.6117767656        7.1345594948
  O        14.2378759018        8.7882352141       11.1736694580
  O        14.5220901589        8.1444598525        6.2625404511
  O        16.3015545149        8.5919153564       10.0671847533
  O        18.7540844415        8.7439517912        8.9946730726
  N        11.1046427813        5.3536943152        8.1633894447
  C         8.5484155930        9.6863100871       10.6919223911
  H        16.4685651501       10.5905429890        4.7130091882
  H        19.0389020794       10.4280512497        4.8407452332
  H        10.0072125968       10.6995332302        7.8846529896
  H        15.1271802730        7.8166564460        5.5882632381
  H        14.2987596151       11.0709181058        7.9013038834
  H        11.9885666882       11.0138196691        7.0967971731
  H        12.0647933322        9.2605508267        6.9426053250
  H        18.1239243215        8.5536898126        9.6524059077
  H        15.3613094381        8.7216974376       10.7646381403
  H         9.0255786608        8.7010828800       10.8440133382
  H         8.3389220285       10.0868510655       11.6847058623
  H         7.6416168231        9.3834641357       10.1115189553
  H         9.4174910796       12.6568152724        9.3114575938
  H         7.9239364271       11.8415940506        8.7527504263
  H         8.1523587831       12.1930885374       10.5622587816
  H        10.8895841847        4.3675415522        7.9646620675
  H        11.8842763831        5.6097519214        8.9422255082
  H        11.9911953905        9.0765294777       11.8691694562
  H        11.9367330982       11.1161207268        9.4509057343
  C        13.9915992548       10.2195743783        5.1545146798
  H        20.0190743276        9.5820944846        6.9815232846
  H         8.6444245818        6.8969508123        7.2385632266
  H        14.5731088493        9.8535094765        4.1988323517
  H        12.9110498354        9.9714616551        5.1290906781
  H        14.1560262047       11.4035533820        5.1545722150
  H        10.0920828865       10.9164756708       10.5749260062
      57
 i =     1494, time =      747.000, E =      -287.9473261250
  C        17.0257484165       10.3130809081        5.5821017375
  C        16.1441547431        9.8282391412        6.5818875050
  C        16.6855352185        9.4065171847        7.8312196139
  C        18.1129131578        9.2266044955        7.9356220786
  C        18.9409111161        9.6753255107        6.8475582299
  C        18.3844941191       10.1529190847        5.7046583891
  C        15.8115673735        9.1078699366        8.9886715952
  C        14.3735209490        9.3345910846        8.9326754507
  C        13.8728242873       10.0139541169        7.6641602373
  C        14.6672727612        9.6219617444        6.3986921854
  C        13.6339982024        9.1077395681       10.0933734238
  C        12.1520581508        9.1351200792        9.9593401006
  C        11.6873669724       10.1485588574        8.9336444125
  C        12.3767920266       10.1367047068        7.5640359828
  C        11.7086685434        7.6894137642        9.5450970106
  C        10.5209059920        7.5490756788        8.6532131283
  C         9.8424587615        8.7032007637        8.1250547147
  C        10.2358848192       10.0609488795        8.7071454570
  N         9.3809724905       10.6496696000        9.9016283678
  C         8.6597428844       11.9307510550        9.6164147494
  O        11.4641961393        9.4332799587       11.1553617288
  O        12.3516536073        6.7558364464       10.0127649022
  C        10.1367071559        6.2513175304        8.1940518493
  O         8.9747975149        6.0104262017        7.6154219258
  O         9.1342272445        8.6146387945        7.1348088201
  O        14.2384991143        8.7878976764       11.1717523167
  O        14.5210606237        8.1458248152        6.2619887988
  O        16.3042867339        8.5931644733       10.0679104357
  O        18.7538816553        8.7430497302        8.9953544654
  N        11.1066643220        5.3557751863        8.1592580281
  C         8.5498728465        9.6851478557       10.6907895329
  H        16.4662925594       10.5914471294        4.7062685449
  H        19.0269364297       10.4142222025        4.8476466017
  H        10.0142852867       10.6928914837        7.8896749811
  H        15.1369656440        7.8079432907        5.5851344576
  H        14.2914179078       11.0753293917        7.8982507448
  H        11.9883550794       11.0230037309        7.0888383633
  H        12.0716067531        9.2760890620        6.9377709260
  H        18.1178330022        8.5577202680        9.6589122842
  H        15.3620464343        8.7183001776       10.7704420481
  H         9.0155854886        8.6956501566       10.8423138737
  H         8.3510745065       10.0733390577       11.6768140879
  H         7.6332182537        9.3873091542       10.1202978396
  H         9.4210688696       12.6483340699        9.3124370519
  H         7.9271088737       11.8543856827        8.7514058164
  H         8.1489184427       12.1889590828       10.5615637906
  H        10.8854639335        4.3762336840        7.9602006428
  H        11.8915510932        5.6124685517        8.9422392674
  H        11.9846147356        9.0791585652       11.8768335794
  H        11.9388234823       11.1078479593        9.4548424324
  C        13.9930534489       10.2206838124        5.1556061356
  H        20.0087062769        9.5723925995        6.9634299119
  H         8.6479296533        6.8912919805        7.2369175405
  H        14.5610495722        9.8567674702        4.1933330060
  H        12.9146766385        9.9682155958        5.1311768055
  H        14.1554837733       11.4100970863        5.1592734079
  H        10.0948908520       10.9146849885       10.5631804119
      57
 i =     1495, time =      747.500, E =      -287.9496205839
  C        17.0237842824       10.3134011063        5.5805439401
  C        16.1433209030        9.8319010072        6.5838500430
  C        16.6872877000        9.4087462387        7.8318161314
  C        18.1125205750        9.2289885577        7.9364646991
  C        18.9425988947        9.6734263505        6.8451881372
  C        18.3847051480       10.1501009040        5.7029181565
  C        15.8131382422        9.1055801821        8.9881740413
  C        14.3743241070        9.3347181340        8.9317617856
  C        13.8750435096       10.0149591644        7.6662960619
  C        14.6676623495        9.6213549420        6.3954142608
  C        13.6315893003        9.1099313160       10.0945180713
  C        12.1534764505        9.1323588262        9.9597783012
  C        11.6853279879       10.1500118255        8.9313729323
  C        12.3767393084       10.1377169702        7.5670309746
  C        11.7086738656        7.6927379308        9.5447975614
  C        10.5243710928        7.5481780489        8.6507438895
  C         9.8423382636        8.7056856201        8.1266333887
  C        10.2314539979       10.0571136629        8.7045748813
  N         9.3800747021       10.6469157740        9.9019731482
  C         8.6631708439       11.9304718937        9.6165008591
  O        11.4651698963        9.4344285454       11.1536905384
  O        12.3480050406        6.7521012120       10.0129645612
  C        10.1354622963        6.2516114014        8.1956875819
  O         8.9730947277        6.0070543786        7.6195117491
  O         9.1315791359        8.6175736235        7.1348483416
  O        14.2390112815        8.7875361605       11.1700813702
  O        14.5199365785        8.1471960676        6.2615179545
  O        16.3071039256        8.5944611880       10.0687060691
  O        18.7539271645        8.7421850725        8.9958796870
  N        11.1088616671        5.3577003626        8.1555285450
  C         8.5511196689        9.6836296490       10.6894419419
  H        16.4654303561       10.5933381555        4.6978467791
  H        19.0146027390       10.4005610803        4.8555680854
  H        10.0199745148       10.6891624671        7.8924287864
  H        15.1465657548        7.8000434788        5.5822155800
  H        14.2824245074       11.0772471770        7.8934501139
  H        11.9889187257       11.0335251469        7.0793279459
  H        12.0773643403        9.2918407894        6.9338205148
  H        18.1079495025        8.5602220548        9.6698589159
  H        15.3633837398        8.7134202948       10.7780454220
  H         9.0071599378        8.6915818135       10.8402190951
  H         8.3623352028       10.0611050706       11.6696722637
  H         7.6256890564        9.3931563286       10.1300538434
  H         9.4246799937       12.6407603967        9.3138967027
  H         7.9318485130       11.8663912143        8.7526152407
  H         8.1457732245       12.1855686384       10.5597416939
  H        10.8814007962        4.3852064313        7.9556598022
  H        11.8955932766        5.6137859722        8.9390030251
  H        11.9793998197        9.0809469659       11.8864976684
  H        11.9404753785       11.0993664708        9.4574384305
  C        13.9949001198       10.2222308211        5.1564235373
  H        19.9990339682        9.5625208404        6.9455100643
  H         8.6519918637        6.8852644257        7.2360778501
  H        14.5458863864        9.8612267703        4.1917344219
  H        12.9197470355        9.9652296126        5.1325800028
  H        14.1534494672       11.4109110243        5.1638193426
  H        10.0997788762       10.9129783515       10.5529653476
      57
 i =     1496, time =      748.000, E =      -287.9528396084
  C        17.0212138185       10.3134759920        5.5791081893
  C        16.1427246810        9.8357582287        6.5858617691
  C        16.6890831385        9.4108371085        7.8325819792
  C        18.1121338622        9.2316478515        7.9369842546
  C        18.9441399405        9.6713070257        6.8431617544
  C        18.3850061718       10.1474154523        5.7009743625
  C        15.8145288229        9.1033047491        8.9873452973
  C        14.3753610382        9.3348573110        8.9307009803
  C        13.8776413213       10.0164867906        7.6686878376
  C        14.6678512451        9.6204955201        6.3920011847
  C        13.6293859015        9.1122111905       10.0952244234
  C        12.1547741830        9.1293820824        9.9600706682
  C        11.6835753549       10.1515896019        8.9293403625
  C        12.3766440527       10.1385428722        7.5699951043
  C        11.7083937476        7.6962002702        9.5443271353
  C        10.5279268112        7.5475118516        8.6485768354
  C         9.8425502045        8.7078675850        8.1285742277
  C        10.2267285898       10.0532934264        8.7020378291
  N         9.3791511624       10.6439760262        9.9022548616
  C         8.6664129664       11.9301308370        9.6164198717
  O        11.4660437091        9.4357015768       11.1521078664
  O        12.3444514639        6.7481781114       10.0131687859
  C        10.1344486231        6.2520481526        8.1970940842
  O         8.9713155774        6.0036618907        7.6235820269
  O         9.1286500903        8.6205919029        7.1347016082
  O        14.2394181539        8.7871452406       11.1686547520
  O        14.5187598992        8.1485524484        6.2610709615
  O        16.3100253871        8.5958116269       10.0695800198
  O        18.7541436286        8.7413320197        8.9963251800
  N        11.1112454554        5.3595242427        8.1521741714
  C         8.5521625377        9.6817245629       10.6878213053
  H        16.4661562495       10.5960693550        4.6881167289
  H        19.0026401612       10.3872960244        4.8635038219
  H        10.0240947818       10.6886607661        7.8924938118
  H        15.1552685747        7.7933673457        5.5803459392
  H        14.2719494754       11.0768122802        7.8869820024
  H        11.9906161380       11.0446501622        7.0687917390
  H        12.0818572858        9.3073201161        6.9304580341
  H        18.0953572158        8.5615979323        9.6840212977
  H        15.3652250570        8.7071377073       10.7872949112
  H         9.0003660762        8.6886949008       10.8376045711
  H         8.3726341509       10.0504835546       11.6641366152
  H         7.6190253892        9.4010399386       10.1407584391
  H         9.4286469940       12.6343422781        9.3158207309
  H         7.9380971841       11.8775435205        8.7562262249
  H         8.1430117206       12.1829305449       10.5567748033
  H        10.8773381325        4.3939776468        7.9509204913
  H        11.8963977719        5.6137312432        8.9325118696
  H        11.9752178313        9.0821104866       11.8976624509
  H        11.9416777964       11.0909785280        9.4588138459
  C        13.9971265854       10.2242318099        5.1569826492
  H        19.9910288356        9.5522896191        6.9278448965
  H         8.6564768480        6.8789817560        7.2359651100
  H        14.5278690244        9.8668275564        4.1938176978
  H        12.9260920190        9.9625153985        5.1333642288
  H        14.1499398797       11.4060529220        5.1682143979
  H        10.1068854367       10.9113653216       10.5444617222
      57
 i =     1497, time =      748.500, E =      -287.9564220521
  C        17.0180873460       10.3133183281        5.5777929150
  C        16.1423722768        9.8397506215        6.5878705619
  C        16.6908799426        9.4127650799        7.8335032613
  C        18.1117872846        9.2345313793        7.9371884817
  C        18.9454274928        9.6690088853        6.8414899567
  C        18.3852951516       10.1448695833        5.6989500163
  C        15.8157186591        9.1010858356        8.9862121332
  C        14.3766104039        9.3350037601        8.9295321610
  C        13.8805444488       10.0184879317        7.6712682987
  C        14.6678480477        9.6194046751        6.3885346999
  C        13.6274634620        9.1145379141       10.0954640799
  C        12.1559158392        9.1262588071        9.9602081493
  C        11.6821205410       10.1532150680        8.9275777894
  C        12.3765097317       10.1392848391        7.5728520509
  C        11.7078622831        7.6996772938        9.5437091627
  C        10.5314930451        7.5471165655        8.6467484089
  C         9.8430618992        8.7096820434        8.1307909384
  C        10.2218161759       10.0495665963        8.6995968186
  N         9.3782189634       10.6408932607        9.9024519963
  C         8.6694166514       11.9297209392        9.6162024188
  O        11.4668231474        9.4370659089       11.1506785715
  O        12.3410116640        6.7441589779       10.0133640412
  C        10.1337118267        6.2526096849        8.1982365446
  O         8.9694912690        6.0002965960        7.6275805231
  O         9.1255064051        8.6236389674        7.1343994155
  O        14.2397154955        8.7867279478       11.1674990970
  O        14.5175881669        8.1498494355        6.2606121057
  O        16.3130078458        8.5971924940       10.0705209655
  O        18.7544359941        8.7404812164        8.9967701574
  N        11.1137654278        5.3612580239        8.1492328637
  C         8.5529896324        9.6794567831       10.6859219434
  H        16.4686138391       10.5994255411        4.6776829290
  H        18.9921025385       10.3749504490        4.8701778299
  H        10.0264669605       10.6914555793        7.8897494845
  H        15.1623275488        7.7883810642        5.5802183053
  H        14.2604490343       11.0743368924        7.8791066384
  H        11.9937336199       11.0554344975        7.0579809967
  H        12.0847939948        9.3217114799        6.9274360453
  H        18.0815939318        8.5622658826        9.6996288274
  H        15.3674147587        8.6996851509       10.7978101752
  H         8.9954019180        8.6868286324       10.8344149756
  H         8.3817359956       10.0419451266       11.6610139576
  H         7.6132735639        9.4107767720       10.1520959726
  H         9.4331577169       12.6294081349        9.3181620959
  H         7.9455555053       11.8875367033        8.7618711846
  H         8.1407540009       12.1811177948       10.5527670625
  H        10.8733108100        4.4018983729        7.9459707771
  H        11.8940696854        5.6123330944        8.9229884014
  H        11.9717337503        9.0829097169       11.9094240002
  H        11.9424155991       11.0832069337        9.4591021501
  C        13.9996636849       10.2266479249        5.1573037571
  H        19.9857084172        9.5417227740        6.9108684709
  H         8.6611304387        6.8727410986        7.2364746582
  H        14.5077607013        9.8733104028        4.1991047242
  H        12.9333454977        9.9601224674        5.1335897068
  H        14.1450853938       11.3959339689        5.1723738146
  H        10.1159805855       10.9098074913       10.5378419258
      57
 i =     1498, time =      749.000, E =      -287.9600422528
  C        17.0144249268       10.3129443893        5.5765705632
  C        16.1422532846        9.8438787480        6.5898592655
  C        16.6926660163        9.4145419731        7.8345752845
  C        18.1115080800        9.2376271317        7.9371033524
  C        18.9464048352        9.6665409483        6.8401447230
  C        18.3854765221       10.1424263627        5.6969385582
  C        15.8167147632        9.0989261758        8.9847929585
  C        14.3780672232        9.3351559409        8.9282760365
  C        13.8837143059       10.0209211263        7.6740034740
  C        14.6676673026        9.6180908306        6.3850414538
  C        13.6258589197        9.1169055142       10.0952295680
  C        12.1568902925        9.1230114944        9.9601885687
  C        11.6809393824       10.1548383645        8.9260754461
  C        12.3763427336       10.1400464016        7.5755786414
  C        11.7071151539        7.7030989971        9.5429641887
  C        10.5350498471        7.5470146297        8.6452524409
  C         9.8438348145        8.7111065864        8.1332224572
  C        10.2167424324       10.0459712341        8.6972455549
  N         9.3772948992       10.6376700019        9.9025623577
  C         8.6722024190       11.9292347539        9.6158830343
  O        11.4675307742        9.4385069188       11.1494440125
  O        12.3376415807        6.7400749117       10.0135395175
  C        10.1332738630        6.2532857488        8.1991093677
  O         8.9676311860        5.9969519128        7.6315191585
  O         9.1221671977        8.6267099313        7.1339742025
  O        14.2399052845        8.7862812215       11.1666133899
  O        14.5164475833        8.1510727288        6.2601121577
  O        16.3160555970        8.5986022355       10.0715301999
  O        18.7547157452        8.7396123607        8.9972959440
  N        11.1163989161        5.3629345404        8.1466748294
  C         8.5536107977        9.6768375714       10.6837394883
  H        16.4729060449       10.6032338744        4.6669814236
  H        18.9837977441       10.3637964713        4.8744806735
  H        10.0270870136       10.6973073721        7.8844178328
  H        15.1673428793        7.7853146629        5.5822603186
  H        14.2482694749       11.0703027351        7.8700246660
  H        11.9985111401       11.0652141669        7.0474324514
  H        12.0860001889        9.3345144105        6.9244626873
  H        18.0679220279        8.5626375591        9.7151846857
  H        15.3698097964        8.6912150507       10.8093322286
  H         8.9923220054        8.6857398400       10.8305714336
  H         8.3896524142       10.0356407698       11.6607266793
  H         7.6082743954        9.4222557919       10.1638735900
  H         9.4383841423       12.6260886110        9.3209209196
  H         7.9539182004       11.8962640522        8.7690986682
  H         8.1390402802       12.1801557438       10.5478390826
  H        10.8693038686        4.4085539221        7.9407400258
  H        11.8888853144        5.6096331263        8.9106665297
  H        11.9685206799        9.0836459642       11.9210018530
  H        11.9427140064       11.0764475097        9.4584989111
  C        14.0024675432       10.2294564064        5.1574355738
  H        19.9836771953        9.5306934544        6.8946853484
  H         8.6657593342        6.8667659320        7.2374766514
  H        14.4861581467        9.8804197279        4.2069030208
  H        12.9411945486        9.9580351809        5.1333461490
  H        14.1390059036       11.3811894939        5.1762946782
  H        10.1267263350       10.9081609530       10.5329461559
      57
 i =     1499, time =      749.500, E =      -287.9633479271
  C        17.0102302917       10.3123671911        5.5754068039
  C        16.1423528021        9.8481673245        6.5918251399
  C        16.6944406152        9.4161908339        7.8357982654
  C        18.1113212096        9.2409404620        7.9367590461
  C        18.9470518559        9.6638952267        6.8390891690
  C        18.3854668750       10.1400394138        5.6950087797
  C        15.8175327946        9.0968135459        8.9830998318
  C        14.3797370884        9.3353146186        8.9269428802
  C        13.8871278195       10.0237474817        7.6768728504
  C        14.6673227877        9.6165536256        6.3815267882
  C        13.6245996961        9.1193208963       10.0945162329
  C        12.1576938777        9.1196439050        9.9600097996
  C        11.6799979066       10.1564233187        8.9248114016
  C        12.3761519278       10.1409162009        7.5781702816
  C        11.7061857646        7.7064144696        9.5421107869
  C        10.5386009585        7.5472247046        8.6440700259
  C         9.8448303558        8.7121300194        8.1358211188
  C        10.2114964030       10.0425444764        8.6949407120
  N         9.3764023005       10.6342942360        9.9025952801
  C         8.6748258088       11.9286669232        9.6154969050
  O        11.4681914976        9.4400199952       11.1484364526
  O        12.3342773283        6.7359339764       10.0136852175
  C        10.1331492226        6.2540724185        8.1997154271
  O         8.9657397121        5.9936021423        7.6354322072
  O         9.1186291268        8.6298196660        7.1334571103
  O        14.2399888762        8.7857993638       11.1659900363
  O        14.5153444949        8.1522234332        6.2595528206
  O        16.3191916528        8.6000481613       10.0726139155
  O        18.7549089594        8.7387052424        8.9979722427
  N        11.1191272562        5.3645833135        8.1444452193
  C         8.5540411221        9.6738762390       10.6812852924
  H        16.4791157299       10.6073573791        4.6563421631
  H        18.9783388176       10.3539747506        4.8755041890
  H        10.0260260821       10.7057769947        7.8769573931
  H        15.1701442347        7.7842612967        5.5866912105
  H        14.2357271038       11.0653191816        7.8599066218
  H        12.0051493113       11.0735097660        7.0375516201
  H        12.0853504329        9.3453997376        6.9212800692
  H        18.0552984169        8.5630517480        9.7295094798
  H        15.3722724909        8.6818353336       10.8216606513
  H         8.9911451302        8.6851692110       10.8259842992
  H         8.3965104491       10.0315422827       11.6633661654
  H         7.6037614814        9.4354065700       10.1759362238
  H         9.4444379909       12.6244050455        9.3241392877
  H         7.9628462997       11.9036792566        8.7773931354
  H         8.1378715100       12.1800679872       10.5421310851
  H        10.8653072264        4.4136997211        7.9351522902
  H        11.8812334313        5.6056663502        8.8958124318
  H        11.9651739775        9.0846016765       11.9317246373
  H        11.9426088532       11.0710482629        9.4572093649
  C        14.0055032391       10.2326366033        5.1574449150
  H        19.9851749921        9.5190420925        6.8792691605
  H         8.6701987519        6.8612516135        7.2388425593
  H        14.4636198679        9.8878628209        4.2163461064
  H        12.9493493021        9.9562113174        5.1327313981
  H        14.1318161012       11.3626434712        5.1800082851
  H        10.1386847508       10.9062092936       10.5294527757
      57
 i =     1500, time =      750.000, E =      -287.9648094222
  C        17.0055737695       10.3116064959        5.5742864498
  C        16.1426515649        9.8525771909        6.5937392229
  C        16.6961773869        9.4177105490        7.8371531748
  C        18.1112534151        9.2444273202        7.9361938513
  C        18.9473722765        9.6610985157        6.8383021558
  C        18.3852027960       10.1377061483        5.6932323245
  C        15.8181784015        9.0947651891        8.9811716456
  C        14.3816032342        9.3354798701        8.9255595095
  C        13.8907091515       10.0268758142        7.6798116963
  C        14.6668330098        9.6148137697        6.3780476590
  C        13.6237322448        9.1217541693       10.0933321618
  C        12.1583122863        9.1162100841        9.9596718978
  C        11.6792751034       10.1579158098        8.9237816431
  C        12.3759512031       10.1419473187        7.5805833778
  C        11.7051210629        7.7095241643        9.5411810911
  C        10.5421001242        7.5477601376        8.6431970208
  C         9.8459920489        8.7127272255        8.1385012471
  C        10.2061404641       10.0393897018        8.6926571178
  N         9.3755854986       10.6308067886        9.9025660627
  C         8.6773202870       11.9280257319        9.6150863670
  O        11.4688162147        9.4415812699       11.1476978747
  O        12.3309097665        6.7318061448       10.0137892239
  C        10.1333512142        6.2549562121        8.2000516007
  O         8.9638526254        5.9902708744        7.6392970992
  O         9.1149373313        8.6329385832        7.1328873077
  O        14.2399644875        8.7852836956       11.1656303480
  O        14.5142890356        8.1532935131        6.2589369195
  O        16.3223928802        8.6015170027       10.0737609241
  O        18.7549541222        8.7377587136        8.9988415276
  N        11.1218768587        5.3661931428        8.1425103406
  C         8.5542900778        9.6706366799       10.6786348230
  H        16.4871845118       10.6116169928        4.6461961474
  H        18.9761784081       10.3456755950        4.8726410246
  H        10.0234136110       10.7161350780        7.8681175695
  H        15.1707084293        7.7852186594        5.5934643844
  H        14.2233561833       11.0602063780        7.8490874032
  H        12.0136872080       11.0798477507        7.0288170916
  H        12.0827800041        9.3540040210        6.9177649722
  H        18.0446098494        8.5637584096        9.7414823129
  H        15.3746249182        8.6717954516       10.8344070077
  H         8.9918889377        8.6848710781       10.8206413150
  H         8.4023930971       10.0295492759       11.6686591215
  H         7.5994731672        9.4499471564       10.1879302772
  H         9.4512458188       12.6243149672        9.3278379004
  H         7.9718021555       11.9096335413        8.7860289426
  H         8.1372407505       12.1808835991       10.5359090036
  H        10.8614095639        4.4171772775        7.9292478136
  H        11.8717797039        5.6005441850        8.8790373496
  H        11.9614144777        9.0859961881       11.9408624057
  H        11.9421372969       11.0674078979        9.4554538953
  C        14.0086835706       10.2361028124        5.1574145765
  H        19.9900378203        9.5068291863        6.8647984768
  H         8.6742267935        6.8564656441        7.2404299353
  H        14.4411139067        9.8951613539        4.2262178287
  H        12.9573942630        9.9546267229        5.1318604534
  H        14.1237654504       11.3417023552        5.1835048972
  H        10.1511409482       10.9037268962       10.5270206679
      57
 i =     1501, time =      750.500, E =      -287.9659023134
  C        17.0004935520       10.3106757997        5.5731857189
  C        16.1431272163        9.8571086773        6.5955944763
  C        16.6978682521        9.4191169638        7.8386302841
  C        18.1113275014        9.2480739537        7.9354463609
  C        18.9474096415        9.6581481971        6.8377502829
  C        18.3846493792       10.1354111635        5.6916254607
  C        15.8186685369        9.0927757419        8.9790352154
  C        14.3836652463        9.3356550909        8.9241369531
  C        13.8944129429       10.0302316176        7.6827814075
  C        14.6662136745        9.6128782458        6.3746267687
  C        13.6232879243        9.1241972549       10.0916844186
  C        12.1587415002        9.1127333687        9.9591741459
  C        11.6787394359       10.1592851710        8.9229694662
  C        12.3757535767       10.1431754630        7.5827978847
  C        11.7039592019        7.7123631268        9.5401998435
  C        10.5455377030        7.5486318411        8.6426124725
  C         9.8472700449        8.7128876624        8.1412040782
  C        10.2006851521       10.0365840126        8.6903396687
  N         9.3748829814       10.6272181742        9.9024932814
  C         8.6797589480       11.9273191303        9.6146902126
  O        11.4694170593        9.4431849838       11.1472506989
  O        12.3275023280        6.7277216360       10.0138418411
  C        10.1338857347        6.2559326161        8.2001253194
  O         8.9619881903        5.9869496073        7.6431305063
  O         9.1111001205        8.6360677933        7.1322988012
  O        14.2398300896        8.7847311180       11.1655273327
  O        14.5132675060        8.1542944254        6.2582750548
  O        16.3256655958        8.6030100717       10.0749683650
  O        18.7548073190        8.7367684135        8.9999350670
  N        11.1245830622        5.3677511644        8.1407987690
  C         8.5543732252        9.6671636631       10.6758638379
  H        16.4970471646       10.6158948847        4.6368028115
  H        18.9773749561       10.3388675837        4.8657522187
  H        10.0193985367       10.7276327497        7.8586693735
  H        15.1692510885        7.7880436729        5.6023594551
  H        14.2115852194       11.0558415187        7.8378129573
  H        12.0241530474       11.0839782081        7.0215265723
  H        12.0782929181        9.3602331670        6.9138795103
  H        18.0363675427        8.5649325927        9.7504008525
  H        15.3767121143        8.6612611088       10.8472978221
  H         8.9945198997        8.6846143103       10.8144997477
  H         8.4074973809       10.0293942730       11.6760614218
  H         7.5950652224        9.4657040454       10.1996144305
  H         9.4586955908       12.6256664016        9.3320855350
  H         7.9802949934       11.9140697874        8.7943021345
  H         8.1371043963       12.1826263387       10.5294189552
  H        10.8577021155        4.4190550922        7.9230501685
  H        11.8613295945        5.5943872690        8.8609887530
  H        11.9570288669        9.0879900829       11.9479406012
  H        11.9413289315       11.0658014405        9.4534211633
  C        14.0119440301       10.2397750468        5.1574396162
  H        19.9977363052        9.4940624337        6.8512890426
  H         8.6776859565        6.8525827730        7.2421277862
  H        14.4194347591        9.9018528134        4.2352275933
  H        12.9650058880        9.9532337237        5.1308503033
  H        14.1150653538       11.3199460764        5.1868296731
  H        10.1634558122       10.9004611659       10.5252501265
      57
 i =     1502, time =      751.000, E =      -287.9653459551
  C        16.9950754565       10.3095947472        5.5720929125
  C        16.1437502980        9.8617245575        6.5973725729
  C        16.6994931912        9.4204156122        7.8402060864
  C        18.1115628453        9.2518370731        7.9345626865
  C        18.9472326700        9.6550609529        6.8374022631
  C        18.3838065038       10.1331671714        5.6901777415
  C        15.8190195288        9.0908533638        8.9767381565
  C        14.3859069583        9.3358441791        8.9226941462
  C        13.8981648921       10.0337092700        7.6857203123
  C        14.6654854883        9.6107704732        6.3713133122
  C        13.6232983581        9.1266214859       10.0895982070
  C        12.1589767158        9.1092662964        9.9585204463
  C        11.6783638420       10.1605002606        8.9223660934
  C        12.3755735283       10.1446008984        7.5847740523
  C        11.7027465762        7.7148476570        9.5391998675
  C        10.5488794073        7.5498394832        8.6422951070
  C         9.8486029111        8.7126044725        8.1438524739
  C        10.1951837050       10.0342263974        8.6879519576
  N         9.3743370396       10.6235677868        9.9023955814
  C         8.6822040460       11.9265644576        9.6143478724
  O        11.4699954821        9.4448169600       11.1471093065
  O        12.3240492991        6.7237414003       10.0138337589
  C        10.1347491692        6.2569896654        8.1999479382
  O         8.9601782220        5.9836576383        7.6469192482
  O         9.1071534829        8.6391838556        7.1317294954
  O        14.2395836293        8.7841431512       11.1656729217
  O        14.5122610550        8.1552379176        6.2575956725
  O        16.3289893734        8.6045178297       10.0762215354
  O        18.7544399258        8.7357424054        9.0012602066
  N        11.1271416612        5.3692156995        8.1392358385
  C         8.5543065499        9.6635333071       10.6730840115
  H        16.5084961393       10.6200651485        4.6284168771
  H        18.9816220226       10.3334507484        4.8552389637
  H        10.0141679168       10.7394142554        7.8494536238
  H        15.1662090382        7.7924438309        5.6128805319
  H        14.2009234742       11.0531724834        7.8264084293
  H        12.0364241292       11.0857601412        7.0159455239
  H        12.0720051865        9.3641099406        6.9097420386
  H        18.0309297995        8.5666707386        9.7557491693
  H        15.3783672266        8.6504831505       10.8599629077
  H         8.9989400804        8.6842062735       10.8075763955
  H         8.4120057451       10.0307214018       11.6847700253
  H         7.5902242011        9.4823740651       10.2106711061
  H         9.4665365653       12.6282217528        9.3369258136
  H         7.9877739041       11.9169166212        8.8014409918
  H         8.1374012238       12.1852996359       10.5229764935
  H        10.8543416732        4.4195482241        7.9166653446
  H        11.8509940506        5.5874260324        8.8426536096
  H        11.9519477782        9.0906500496       11.9526129971
  H        11.9402046909       11.0664190448        9.4512779908
  C        14.0151930178       10.2435179096        5.1576173192
  H        20.0073938760        9.4809043462        6.8388643278
  H         8.6804216885        6.8497476459        7.2438424408
  H        14.3995190632        9.9074105121        4.2419647191
  H        12.9718341947        9.9519952770        5.1298290973
  H        14.1060137264       11.2994501420        5.1900219863
  H        10.1749200903       10.8962019682       10.5237799043
      57
 i =     1503, time =      751.500, E =      -287.9634701711
  C        16.9894024076       10.3083804480        5.5709976078
  C        16.1444886906        9.8663960767        6.5990636255
  C        16.7010384806        9.4216169183        7.8418577874
  C        18.1119743837        9.2556809711        7.9335885888
  C        18.9469262345        9.6518444874        6.8372216338
  C        18.3827011336       10.1309886301        5.6888404977
  C        15.8192528546        9.0889989886        8.9743276299
  C        14.3883159652        9.3360532061        8.9212434226
  C        13.9019026233       10.0372142139        7.6885765838
  C        14.6646683606        9.6085122641        6.3681468120
  C        13.6237861050        9.1290031982       10.0871025666
  C        12.1590183773        9.1058540352        9.9577153663
  C        11.6781203038       10.1615464135        8.9219622398
  C        12.3754242463       10.1462013148        7.5864780937
  C        11.7015240565        7.7169102900        9.5382106133
  C        10.5521032575        7.5513778131        8.6422159300
  C         9.8499310371        8.7118799126        8.1463804435
  C        10.1896771523       10.0323987630        8.6854585383
  N         9.3739816243       10.6198861868        9.9022885953
  C         8.6847239239       11.9257802948        9.6140913852
  O        11.4705485731        9.4464710467       11.1472720711
  O        12.3205423741        6.7199116739       10.0137574224
  C        10.1359316488        6.2581170420        8.1995372237
  O         8.9584475228        5.9804090110        7.6506590146
  O         9.1031255496        8.6422704718        7.1312144587
  O        14.2392227884        8.7835204932       11.1660551583
  O        14.5112357376        8.1561459954        6.2569371953
  O        16.3323503656        8.6060352063       10.0775060917
  O        18.7538371072        8.7346903559        9.0028113689
  N        11.1294410756        5.3705368192        8.1377274505
  C         8.5541069786        9.6598130053       10.6704034284
  H        16.5212750456       10.6240412626        4.6211787013
  H        18.9882949959       10.3292044297        4.8419243802
  H        10.0078998306       10.7507004645        7.8412083076
  H        15.1622266314        7.7980026050        5.6243555744
  H        14.1917969938       11.0530555628        7.8151437544
  H        12.0503256998       11.0852185331        7.0122153170
  H        12.0641088074        9.3658405759        6.9055807267
  H        18.0284334322        8.5690081732        9.7572905822
  H        15.3794408860        8.6396865143       10.8720781803
  H         9.0049958330        8.6835053642       10.7998883858
  H         8.4161222955       10.0331153775       11.6939012076
  H         7.5846670193        9.4996882648       10.2208514109
  H         9.4744785311       12.6316860446        9.3424046356
  H         7.9937812242       11.9181475231        8.8067719948
  H         8.1380556173       12.1888931848       10.5168794059
  H        10.8514955081        4.4190042681        7.9102087619
  H        11.8420496620        5.5799436018        8.8251569197
  H        11.9462071020        9.0939609793       11.9547690605
  H        11.9387644856       11.0693086819        9.4491337054
  C        14.0183527739       10.2471822676        5.1580315378
  H        20.0179800012        9.4675300379        6.8276165485
  H         8.6823315562        6.8480102392        7.2455252797
  H        14.3821172302        9.9113907765        4.2451903812
  H        12.9776086984        9.9508753959        5.1289203820
  H        14.0968864187       11.2824257406        5.1931475649
  H        10.1849443221       10.8907765651       10.5223039835
      57
 i =     1504, time =      752.000, E =      -287.9612391375
  C        16.9835292881       10.3070413834        5.5698868509
  C        16.1453124458        9.8711212696        6.6006717737
  C        16.7025021660        9.4227395174        7.8435706261
  C        18.1125751995        9.2595935254        7.9325631552
  C        18.9465769643        9.6484857137        6.8371682262
  C        18.3813719823       10.1288804846        5.6875358344
  C        15.8193947742        9.0872001005        8.9718396794
  C        14.3908940951        9.3362911573        8.9197848498
  C        13.9055931993       10.0406872728        7.6913203099
  C        14.6637772124        9.6061140974        6.3651462981
  C        13.6247700458        9.1313326890       10.0842167238
  C        12.1588705214        9.1025215741        9.9567598283
  C        11.6779813450       10.1624286467        8.9217492155
  C        12.3753174125       10.1479428641        7.5878889987
  C        11.7003212575        7.7185050277        9.5372537647
  C        10.5552104743        7.5532458093        8.6423404018
  C         9.8512043391        8.7107191246        8.1487442266
  C        10.1841728195       10.0311585570        8.6828184665
  N         9.3738402710       10.6161799942        9.9021831140
  C         8.6873939173       11.9249812792        9.6139412226
  O        11.4710711114        9.4481555274       11.1477244273
  O        12.3169559471        6.7162489718       10.0136059816
  C        10.1374248232        6.2593103155        8.1989131789
  O         8.9568076999        5.9772017467        7.6543667818
  O         9.0990152493        8.6453291288        7.1307833544
  O        14.2387427045        8.7828604084       11.1666620235
  O        14.5101408063        8.1570521577        6.2563430744
  O        16.3357543353        8.6075676399       10.0788132659
  O        18.7529925530        8.7336185895        9.0045800196
  N        11.1313779012        5.3716666514        8.1361633042
  C         8.5537882940        9.6560417515       10.6679063041
  H        16.5351478371       10.6277912627        4.6150949370
  H        18.9966107464       10.3258263426        4.8268251582
  H        10.0007200963       10.7608802325        7.8344941479
  H        15.1580946078        7.8042363371        5.6360332264
  H        14.1844911998       11.0561515155        7.8041750086
  H        12.0657041831       11.0825191505        7.0103510453
  H        12.0548134795        9.3657641969        6.9016869944
  H        18.0288341773        8.5719398783        9.7550232230
  H        15.3798064115        8.6290237096       10.8834140292
  H         9.0125146469        8.6824271329       10.7914149685
  H         8.4200661162       10.0361620202       11.7026370529
  H         7.5781599619        9.5174902602       10.2300255426
  H         9.4822543807       12.6357576223        9.3485849954
  H         7.9980266333       11.9177705125        8.8098067437
  H         8.1389938182       12.1934007040       10.5113628888
  H        10.8493138651        4.4178310865        7.9037648497
  H        11.8358080569        5.5722218451        8.8096131066
  H        11.9399174876        9.0978442478       11.9545257644
  H        11.9369766735       11.0743974602        9.4470236391
  C        14.0213788159       10.2506334859        5.1587392376
  H        20.0284954876        9.4540562823        6.8175757484
  H         8.6833679900        6.8473191636        7.2471841996
  H        14.3676667157        9.9135172118        4.2440362180
  H        12.9821673417        9.9498412585        5.1282334681
  H        14.0878723476       11.2709130595        5.1962984690
  H        10.1931189177       10.8840319507       10.5205866393
      57
 i =     1505, time =      752.500, E =      -287.9599179082
  C        16.9775501611       10.3055919368        5.5687583553
  C        16.1461856288        9.8758686736        6.6021946469
  C        16.7038753977        9.4237955441        7.8453183279
  C        18.1133714605        9.2635401836        7.9315296283
  C        18.9462678074        9.6449910123        6.8372009182
  C        18.3798731378       10.1268608942        5.6861868796
  C        15.8194729284        9.0854537100        8.9693270542
  C        14.3936284528        9.3365671364        8.9183240394
  C        13.9091904138       10.0440717630        7.6939100231
  C        14.6628318174        9.6036025345        6.3623488440
  C        13.6262590028        9.1335857043       10.0809791544
  C        12.1585401985        9.0993144091        9.9556607731
  C        11.6779235017       10.1631585624        8.9217238275
  C        12.3752655879       10.1497646851        7.5889812345
  C        11.6991704729        7.7195835852        9.5363544392
  C        10.5581866996        7.5554284168        8.6426302505
  C         9.8523667641        8.7091390397        8.1508923096
  C        10.1787105574       10.0305581222        8.6800164462
  N         9.3739291287       10.6124757855        9.9020856216
  C         8.6902581272       11.9241864413        9.6139063675
  O        11.4715492490        9.4498729557       11.1484372524
  O        12.3132889600        6.7127851552       10.0133742596
  C        10.1392093379        6.2605565688        8.1981024903
  O         8.9552777605        5.9740575411        7.6580349064
  O         9.0948447416        8.6483412725        7.1304664921
  O        14.2381407049        8.7821641968       11.1674770678
  O        14.5089252748        8.1579874824        6.2558654047
  O        16.3391864587        8.6091127931       10.0801247748
  O        18.7519154279        8.7325424097        9.0065374797
  N        11.1328431540        5.3725509920        8.1344483994
  C         8.5533611755        9.6522720876       10.6656782017
  H        16.5497549764       10.6312890523        4.6101302033
  H        19.0056660525       10.3230259035        4.8111480880
  H         9.9927734799       10.7693992131        7.8297746771
  H        15.1547308231        7.8105693813        5.6470151503
  H        14.1792355626       11.0628172333        7.7936733642
  H        12.0822663987       11.0779718080        7.0102847114
  H        12.0444251928        9.3642893686        6.8984289300
  H        18.0319460002        8.5753963125        9.7491536561
  H        15.3793479080        8.6187026632       10.8936957569
  H         9.0212346791        8.6809544174       10.7821886371
  H         8.4240107900       10.0394494827       11.7101910803
  H         7.5706204655        9.5355294628       10.2380707939
  H         9.4895534708       12.6401115284        9.3554719535
  H         8.0003646708       11.9158111486        8.8102420643
  H         8.1401456294       12.1987723846       10.5066532758
  H        10.8479451066        4.4164491591        7.8974505438
  H        11.8335431938        5.5645861353        8.7971685541
  H        11.9333268884        9.1021208395       11.9521968897
  H        11.9347969603       11.0814605217        9.4449357154
  C        14.0242270539       10.2537309721        5.1597526383
  H        20.0379466632        9.4406863643        6.8088418084
  H         8.6835129225        6.8475495816        7.2488609524
  H        14.3564567225        9.9136989564        4.2381361110
  H        12.9853968341        9.9488811538        5.1278688101
  H        14.0791582531       11.2666305557        5.1995374301
  H        10.1991139901       10.8759073774       10.5184917398
      57
 i =     1506, time =      753.000, E =      -287.9603781103
  C        16.9715109378       10.3040324605        5.5676037190
  C        16.1470789739        9.8806466937        6.6036462752
  C        16.7051636355        9.4248067747        7.8470884326
  C        18.1143722255        9.2675215003        7.9305199426
  C        18.9460671892        9.6413376850        6.8372776184
  C        18.3782460838       10.1249279899        5.6847099422
  C        15.8195184338        9.0837403428        8.9668225428
  C        14.3965295297        9.3368937533        8.9168509671
  C        13.9126893803       10.0473698530        7.6963320521
  C        14.6618436382        9.6009849590        6.3597666988
  C        13.6282677697        9.1357573827       10.0774035548
  C        12.1580344400        9.0962499683        9.9544167035
  C        11.6779254456       10.1637652955        8.9218851221
  C        12.3752817049       10.1516082430        7.5897475997
  C        11.6980887024        7.7201175033        9.5355268951
  C        10.5610471414        7.5579251138        8.6430463973
  C         9.8533746937        8.7071501891        8.1527986890
  C        10.1732821065       10.0306278629        8.6770235424
  N         9.3742552955       10.6087656849        9.9019966527
  C         8.6933641982       11.9234064051        9.6139813799
  O        11.4719685124        9.4516446149       11.1493752665
  O        12.3095116314        6.7095136020       10.0130562934
  C        10.1412772894        6.2618518713        8.1971283113
  O         8.9538612106        5.9709755295        7.6616849960
  O         9.0905999811        8.6513127420        7.1302894005
  O        14.2374089468        8.7814273684       11.1684892526
  O        14.5075279570        8.1589898019        6.2555504695
  O        16.3426613998        8.6106831254       10.0814322025
  O        18.7506178391        8.7314702592        9.0086606318
  N        11.1337670291        5.3731526480        8.1324955461
  C         8.5528263852        9.6485140250       10.6637665958
  H        16.5648308144       10.6345663932        4.6061307316
  H        19.0146568768       10.3205072557        4.7959330611
  H         9.9841152608       10.7759106192        7.8273225335
  H        15.1530194889        7.8164865375        5.6565252165
  H        14.1760941038       11.0730977697        7.7836697800
  H        12.0998163884       11.0719833724        7.0118427813
  H        12.0331884314        9.3618465196        6.8961586672
  H        18.0374444832        8.5792887830        9.7400583408
  H        15.3779658406        8.6088307820       10.9027680704
  H         9.0309234843        8.6791158369       10.7721676101
  H         8.4281376999       10.0426312924       11.7159736670
  H         7.5620392333        9.5537225635       10.2450054095
  H         9.4961572153       12.6444799314        9.3630998213
  H         8.0008774494       11.9122996496        8.8080315674
  H         8.1414676612       12.2049799579       10.5028740912
  H        10.8474873274        4.4152195499        7.8913066148
  H        11.8361882162        5.5572373590        8.7885751659
  H        11.9267184293        9.1065747698       11.9482686584
  H        11.9321462608       11.0902188016        9.4427887743
  C        14.0268979126       10.2564047317        5.1610462432
  H        20.0455588423        9.4275004483        6.8014367459
  H         8.6827856895        6.8485045453        7.2506510692
  H        14.3484282378        9.9120827104        4.2276645989
  H        12.9872975575        9.9479926773        5.1279051505
  H        14.0707869457       11.2704784836        5.2029238554
  H        10.2027968169       10.8663319238       10.5159580587
      57
 i =     1507, time =      753.500, E =      -287.9625416953
  C        16.9655737469       10.3023912271        5.5664393597
  C        16.1479461676        9.8853719961        6.6050158009
  C        16.7063498018        9.4257758787        7.8488341808
  C        18.1155643733        9.2714636705        7.9295823810
  C        18.9460318946        9.6375739498        6.8373545311
  C        18.3765575211       10.1231126494        5.6830620490
  C        15.8195636296        9.0820726158        8.9644066193
  C        14.3995532652        9.3372782969        8.9153809716
  C        13.9160283864       10.0505512589        7.6985308435
  C        14.6608426650        9.5983207649        6.3574613409
  C        13.6307676660        9.1378014323       10.0735728710
  C        12.1573719556        9.0934036342        9.9530503672
  C        11.6779684086       10.1642749741        8.9222307959
  C        12.3753800545       10.1533704927        7.5901770329
  C        11.6971083998        7.7200768843        9.5347983127
  C        10.5637557105        7.5606848030        8.6435397546
  C         9.8541676847        8.7048068306        8.1544076501
  C        10.1679813307       10.0313816659        8.6738776569
  N         9.3748105123       10.6051098009        9.9019133547
  C         8.6966781872       11.9226640732        9.6141469193
  O        11.4723026006        9.4534613480       11.1504758851
  O        12.3056686108        6.7064822924       10.0126531981
  C        10.1435803313        6.2631656036        8.1960343210
  O         8.9525864922        5.9680169491        7.6652670492
  O         9.0863474037        8.6541913812        7.1302788796
  O        14.2365533618        8.7806594857       11.1696674112
  O        14.5059233492        8.1600711797        6.2554408470
  O        16.3461276086        8.6122625043       10.0827013931
  O        18.7491494299        8.7304333781        9.0108730718
  N        11.1341042994        5.3734375599        8.1302923716
  C         8.5521875756        9.6448394427       10.6622355927
  H        16.5798086027       10.6376154487        4.6029605972
  H        19.0226995647       10.3180626042        4.7823774443
  H         9.9749413953       10.7800769513        7.8273137368
  H        15.1537282750        7.8214486003        5.6637680513
  H        14.1750827834       11.0864763048        7.7743485407
  H        12.1177920219       11.0651985461        7.0147249822
  H        12.0215679576        9.3589049945        6.8952498205
  H        18.0447189988        8.5834062325        9.7285116589
  H        15.3756026390        8.5996917383       10.9103379108
  H         9.0411310856        8.6770220144       10.7615042795
  H         8.4325215460       10.0453501253       11.7194369027
  H         7.5527072653        9.5716502937       10.2507790813
  H         9.5017686224       12.6485490024        9.3713267403
  H         7.9998358329       11.9073487410        8.8034163460
  H         8.1429157437       12.2118519542       10.5001494537
  H        10.8479997128        4.4144459962        7.8854599935
  H        11.8440865516        5.5504079152        8.7842668712
  H        11.9205741450        9.1108451001       11.9434563839
  H        11.9289868176       11.1001442347        9.4405063002
  C        14.0293558720       10.2585975860        5.1625300533
  H        20.0505867975        9.4148114840        6.7955191316
  H         8.6812438658        6.8499206486        7.2526439614
  H        14.3434765747        9.9090540004        4.2135211121
  H        12.9879139324        9.9472102761        5.1283998524
  H        14.0629025518       11.2822980205        5.2064064566
  H        10.2041045800       10.8554714177       10.5130633225
      57
 i =     1508, time =      754.000, E =      -287.9653570562
  C        16.9597625116       10.3006589934        5.5652569549
  C        16.1487616681        9.8900695682        6.6063272890
  C        16.7074476102        9.4267283441        7.8505488897
  C        18.1169561708        9.2753850284        7.9287395687
  C        18.9461974943        9.6336658991        6.8373902379
  C        18.3748278887       10.1213974693        5.6811824768
  C        15.8196438990        9.0804240916        8.9621023171
  C        14.4027230534        9.3377363832        8.9138934740
  C        13.9192329449       10.0536860511        7.7005079455
  C        14.6598357886        9.5956114291        6.3554365550
  C        13.6337732420        9.1397206496       10.0694873387
  C        12.1565608379        9.0907809996        9.9515557626
  C        11.6780358253       10.1647327896        8.9227633658
  C        12.3755775143       10.1549845841        7.5902863918
  C        11.6962325433        7.7194497948        9.5341743900
  C        10.5663437969        7.5637121060        8.6440698810
  C         9.8547100184        8.7021216990        8.1557116081
  C        10.1627778748       10.0328231815        8.6705569985
  N         9.3755861259       10.6014810385        9.9018257482
  C         8.7002170206       11.9219613320        9.6143770105
  O        11.4725322161        9.4553566409       11.1516931805
  O        12.3017207261        6.7036580219       10.0121595946
  C        10.1461170899        6.2644952717        8.1948426910
  O         8.9514494291        5.9651757118        7.6688117222
  O         9.0820558216        8.6569918375        7.1304566251
  O        14.2355625603        8.7798530866       11.1710037675
  O        14.5040716606        8.1612549943        6.2555552149
  O        16.3496134095        8.6138717742       10.0839274332
  O        18.7475433537        8.7294412099        9.0131342012
  N        11.1338793324        5.3734007516        8.1278252347
  C         8.5514287894        9.6412263510       10.6610880421
  H        16.5944661600       10.6405190913        4.6003581550
  H        19.0292419137       10.3154765965        4.7711520252
  H         9.9652226760       10.7818312712        7.8297410307
  H        15.1572965906        7.8252164090        5.6684488465
  H        14.1760702781       11.1023794606        7.7656470846
  H        12.1360124524       11.0582266740        7.0185872492
  H        12.0097600473        9.3558380622        6.8959816751
  H        18.0530851950        8.5875796298        9.7153028087
  H        15.3721821130        8.5913340017       10.9163501723
  H         9.0516102645        8.6747731233       10.7501237068
  H         8.4373044586       10.0473759999       11.7203148872
  H         7.5428349335        9.5893111178       10.2555448757
  H         9.5062982913       12.6521533030        9.3801566782
  H         7.9976783318       11.9009985358        8.7967824138
  H         8.1445045035       12.2193360441       10.4984469329
  H        10.8494800510        4.4142962920        7.8798606631
  H        11.8570145094        5.5440445419        8.7839368788
  H        11.9152704512        9.1146341050       11.9384771563
  H        11.9252180833       11.1108664055        9.4379439700
  C        14.0316324610       10.2603779199        5.1641180205
  H        20.0526413270        9.4026068399        6.7910771421
  H         8.6789400739        6.8515305549        7.2549877417
  H        14.3412026119        9.9050980377        4.1967166292
  H        12.9874002616        9.9465692551        5.1293914948
  H        14.0554299317       11.3010968918        5.2099637807
  H        10.2031859430       10.8433183417       10.5099148735
      57
 i =     1509, time =      754.500, E =      -287.9672958711
  C        16.9541497251       10.2988390689        5.5640584008
  C        16.1494932266        9.8947236591        6.6075948209
  C        16.7084619128        9.4276812445        7.8522111191
  C        18.1185443075        9.2792717270        7.9280195875
  C        18.9465825030        9.6296132431        6.8373435176
  C        18.3730821485       10.1197759613        5.6790414928
  C        15.8197961149        9.0787832438        8.9599513090
  C        14.4060381864        9.3382809856        8.9123783223
  C        13.9223058021       10.0568348460        7.7022470278
  C        14.6588379233        9.5928833280        6.3537164799
  C        13.6372747317        9.1415002262       10.0651786259
  C        12.1556157686        9.0884116917        9.9499384413
  C        11.6781120510       10.1651827565        8.9234817406
  C        12.3758921375       10.1563663939        7.5900998129
  C        11.6954679377        7.7182307675        9.5336643934
  C        10.5688216168        7.5669862226        8.6445913525
  C         9.8549609754        8.6991317803        8.1566939623
  C        10.1576861481       10.0349367220        8.6670756917
  N         9.3765607872       10.5978807638        9.9017194712
  C         8.7039530139       11.9213024257        9.6146404656
  O        11.4726352312        9.4573487653       11.1529717329
  O        12.2976635332        6.7010277652       10.0115744610
  C        10.1488673084        6.2658258911        8.1935850362
  O         8.9504567810        5.9624731456        7.6723170599
  O         9.0777288398        8.6597043496        7.1308432150
  O        14.2344321956        8.7790069811       11.1724804734
  O        14.5019710222        8.1625406066        6.2558913364
  O        16.3531186516        8.6155190988       10.0850945326
  O        18.7458595860        8.7285146178        9.0153703997
  N        11.1331593572        5.3730490414        8.1251386438
  C         8.5505337515        9.6376773824       10.6603228479
  H        16.6084627965       10.6433434225        4.5980732049
  H        19.0337990033       10.3126038258        4.7628515014
  H         9.9549790194       10.7811992645        7.8344650168
  H        15.1637626533        7.8277233698        5.6705775780
  H        14.1788817200       11.1199146768        7.7575767435
  H        12.1541322671       11.0518132471        7.0229959755
  H        11.9980398082        9.3529878318        6.8985799118
  H        18.0615708875        8.5915589784        9.7015526061
  H        15.3676586029        8.5838725014       10.9207242032
  H         9.0620156655        8.6725047128       10.7380458054
  H         8.4425667273       10.0485120478       11.7184646411
  H         7.5327993229        9.6065448878       10.2594383242
  H         9.5096742898       12.6551477422        9.3894956192
  H         7.9949616085       11.8933415929        8.7886968743
  H         8.1462650714       12.2272972936       10.4976875413
  H        10.8518699951        4.4148307200        7.8744698385
  H        11.8740893199        5.5380623142        8.7868262248
  H        11.9112406695        9.1176005511       11.9341040584
  H        11.9207724951       11.1219150678        9.4349741422
  C        14.0337373475       10.2618461863        5.1656998634
  H        20.0514805320        9.3909499951        6.7881422727
  H         8.6759443753        6.8530483366        7.2578202535
  H        14.3412014413        9.9007912967        4.1785597807
  H        12.9859650931        9.9461321297        5.1308948638
  H        14.0483620299       11.3250952171        5.2135088819
  H        10.2003061439       10.8300006579       10.5067301379
      57
 i =     1510, time =      755.000, E =      -287.9672184413
  C        16.9488372354       10.2969455879        5.5628515645
  C        16.1501054987        9.8992903472        6.6088263512
  C        16.7093931611        9.4286457860        7.8537900321
  C        18.1203136950        9.2830877824        7.9274521109
  C        18.9471840153        9.6254430211        6.8371751027
  C        18.3713462718       10.1182463466        5.6766406930
  C        15.8200579207        9.0771493037        8.9580049949
  C        14.4094783772        9.3389216789        8.9108329866
  C        13.9252355046       10.0600476092        7.7037228097
  C        14.6578692370        9.5901817016        6.3523337679
  C        13.6412345172        9.1431155510       10.0607044506
  C        12.1545589981        9.0863373057        9.9482141850
  C        11.6781813070       10.1656672757        8.9243771511
  C        12.3763404374       10.1574274024        7.5896538288
  C        11.6948211115        7.7164318505        9.5332773019
  C        10.5711869010        7.5704628757        8.6450553874
  C         9.8548818761        8.6958987393        8.1573382367
  C        10.1527510009       10.0376756750        8.6634796768
  N         9.3776982209       10.5943293598        9.9015759204
  C         8.7078231073       11.9206907821        9.6149052693
  O        11.4725928800        9.4594410720       11.1542541567
  O        12.2935200220        6.6985872378       10.0109018923
  C        10.1517932149        6.2671336477        8.1923008416
  O         8.9496208880        5.9599468002        7.6757602628
  O         9.0733944125        8.6623043372        7.1314545344
  O        14.2331656590        8.7781251124       11.1740697047
  O        14.4996591838        8.1639042646        6.2564219144
  O        16.3566224566        8.6172029386       10.0861804208
  O        18.7441813665        8.7276817178        9.0174825844
  N        11.1320517209        5.3724033625        8.1223208646
  C         8.5494889364        9.6342110482       10.6599252335
  H        16.6213933400       10.6461393081        4.5958740889
  H        19.0360058808       10.3093642633        4.7579128395
  H         9.9442641905       10.7783593853        7.8411654770
  H        15.1726965705        7.8291102516        5.6705307522
  H        14.1832869850       11.1379763653        7.7501975737
  H        12.1717007281       11.0467723776        7.0274524051
  H        11.9867280315        9.3506468638        6.9031708589
  H        18.0689448865        8.5950360997        9.6886641357
  H        15.3620329346        8.5774485875       10.9234047540
  H         9.0719364161        8.6703682949       10.7253748528
  H         8.4483314599       10.0486177070       11.7139254067
  H         7.5230895429        9.6230789203       10.2625927007
  H         9.5118815496       12.6574318033        9.3991635526
  H         7.9923149882       11.8845371510        8.7798605471
  H         8.1482415249       12.2355268376       10.4977301357
  H        10.8550432180        4.4159889189        7.8692431347
  H        11.8938906310        5.5323755166        8.7918319680
  H        11.9088869561        9.1194242781       11.9310487341
  H        11.9156270549       11.1327625895        9.4315016461
  C        14.0356629577       10.2631225626        5.1671565337
  H        20.0470825585        9.3799348417        6.7867432363
  H         8.6723467166        6.8541896489        7.2612558395
  H        14.3430573489        9.8967379875        4.1604969215
  H        12.9838780945        9.9459803403        5.1328941559
  H        14.0417524010       11.3520073971        5.2169167011
  H        10.1958843670       10.8157729470       10.5038279468
      57
 i =     1511, time =      755.500, E =      -287.9649451327
  C        16.9439127172       10.2949919108        5.5616404636
  C        16.1505667522        9.9037309106        6.6100321261
  C        16.7102446116        9.4296336049        7.8552582246
  C        18.1222474788        9.2868027590        7.9270622805
  C        18.9479784810        9.6211824771        6.8368490718
  C        18.3696350138       10.1167999187        5.6739994344
  C        15.8204672587        9.0755215765        8.9563060086
  C        14.4130263328        9.3396673889        8.9092526145
  C        13.9280172133       10.0633760557        7.7049148307
  C        14.6569476153        9.5875511443        6.3513144022
  C        13.6456087176        9.1445461305       10.0561191550
  C        12.1534141612        9.0845924352        9.9463986172
  C        11.6782278354       10.1662276154        8.9254358090
  C        12.3769373197       10.1580942527        7.5889940216
  C        11.6942927095        7.7140780237        9.5330174844
  C        10.5734421630        7.5740953435        8.6454146197
  C         9.8544400398        8.6924891129        8.1576365595
  C        10.1480115252       10.0409728864        8.6598240497
  N         9.3789542851       10.5908412421        9.9013726906
  C         8.7117596955       11.9201236209        9.6151447840
  O        11.4723953241        9.4616320229       11.1554976123
  O        12.2893133425        6.6963235192       10.0101479610
  C        10.1548575586        6.2683961044        8.1910275752
  O         8.9489523166        5.9576310130        7.6791211494
  O         9.0690742653        8.6647730855        7.1323027921
  O        14.2317674448        8.7772108163       11.1757433864
  O        14.4971951834        8.1653109918        6.2571010892
  O        16.3601076182        8.6189227555       10.0871657322
  O        18.7425960005        8.7269689953        9.0193710332
  N        11.1306824229        5.3714936601        8.1194694306
  C         8.5482810576        9.6308375851       10.6598600444
  H        16.6329057467       10.6489520144        4.5935591628
  H        19.0356676885       10.3057240412        4.7565329334
  H         9.9330929704       10.7736586868        7.8493567130
  H        15.1833097614        7.8297000118        5.6689921139
  H        14.1890331584       11.1554776095        7.7435615842
  H        12.1883183177       11.0438529006        7.0314751132
  H        11.9760986469        9.3490228954        6.9097759229
  H        18.0738975918        8.5977047883        9.6780874313
  H        15.3553256327        8.5721679600       10.9244100039
  H         9.0809855047        8.6684978807       10.7122201709
  H         8.4545991182       10.0476276414       11.7069263287
  H         7.5141896590        9.6386563184       10.2651542252
  H         9.5129938544       12.6589774649        9.4089628413
  H         7.9903595138       11.8747640137        8.7709852625
  H         8.1504942247       12.2438014474       10.4983763240
  H        10.8588266498        4.4175997125        7.8640974969
  H        11.9148212952        5.5269066266        8.7977422126
  H        11.9084770986        9.1198860275       11.9298020327
  H        11.9097833540       11.1429331458        9.4274600996
  C        14.0373988841       10.2643337972        5.1683823451
  H        20.0396650736        9.3695954288        6.7868717033
  H         8.6682347437        6.8547004973        7.2653925870
  H        14.3463690533        9.8934832513        4.1438549400
  H        12.9814437292        9.9462030144        5.1353520737
  H        14.0356678570       11.3795456362        5.2200688553
  H        10.1904640055       10.8009179282       10.5015895192
      57
 i =     1512, time =      756.000, E =      -287.9611396938
  C        16.9394143955       10.2929765432        5.5604150691
  C        16.1508519838        9.9080437263        6.6112324109
  C        16.7110276256        9.4306637693        7.8566023164
  C        18.1243426116        9.2904181647        7.9268689939
  C        18.9489288760        9.6168276626        6.8363304005
  C        18.3679396128       10.1154115305        5.6711333603
  C        15.8210655249        9.0738881928        8.9548763124
  C        14.4166943253        9.3405321626        8.9076189802
  C        13.9306706265       10.0668913690        7.7058143896
  C        14.6560816727        9.5850161403        6.3506718934
  C        13.6503822996        9.1457851985       10.0514386068
  C        12.1521968506        9.0831932959        9.9444929080
  C        11.6782358438       10.1669060984        8.9266472795
  C        12.3776999936       10.1583198728        7.5881632708
  C        11.6938749258        7.7111859300        9.5328837624
  C        10.5756097625        7.5778624680        8.6456265199
  C         9.8536038164        8.6889469751        8.1575889802
  C        10.1434685400       10.0447696666        8.6561458619
  N         9.3802897431       10.5874005983        9.9010834646
  C         8.7157252604       11.9195880351        9.6153423206
  O        11.4720422346        9.4639292438       11.1566888416
  O        12.2850356123        6.6942010808       10.0093146794
  C        10.1580481865        6.2696020097        8.1897906973
  O         8.9484560824        5.9555357798        7.6824073281
  O         9.0647520271        8.6671154995        7.1334040586
  O        14.2302322486        8.7762599144       11.1774862266
  O        14.4946308345        8.1667308000        6.2578792874
  O        16.3635854826        8.6206912530       10.0880410272
  O        18.7411701729        8.7263940415        9.0209620203
  N        11.1291668089        5.3703460535        8.1166560128
  C         8.5468896541        9.6275358315       10.6600751094
  H        16.6427879969       10.6518319931        4.5909649070
  H        19.0327424673       10.3016650823        4.7586809434
  H         9.9213526857       10.7675610355        7.8584637529
  H        15.1946949019        7.8299144929        5.6667872283
  H        14.1959146561       11.1715642741        7.7376696782
  H        12.2037769542       11.0436315425        7.0346912424
  H        11.9662982703        9.3482238135        6.9183699407
  H        18.0752769856        8.5993214467        9.6710245185
  H        15.3475214521        8.5680674332       10.9238279510
  H         9.0888745748        8.6669834378       10.6985955594
  H         8.4613982887       10.0455404189       11.6978171968
  H         7.5064751900        9.6531506706       10.2672812750
  H         9.5131700026       12.6598342107        9.4187579854
  H         7.9896442178       11.8641386314        8.7626658563
  H         8.1531076269       12.2519539145       10.4994011114
  H        10.8630479708        4.4194222895        7.8588850357
  H        11.9354953238        5.5215769741        8.8034702265
  H        11.9101028113        9.1189047229       11.9305416896
  H        11.9032238317       11.1520981951        9.4227882291
  C        14.0389442836       10.2656037869        5.1692990419
  H        20.0296092250        9.3598320814        6.7884920940
  H         8.6636527297        6.8543762360        7.2703366211
  H        14.3508066675        9.8914598196        4.1296400448
  H        12.9789556582        9.9468928446        5.1382336712
  H        14.0301425065       11.4058693455        5.2228880978
  H        10.1846273720       10.7856159103       10.5004195106
      57
 i =     1513, time =      756.500, E =      -287.9569429930
  C        16.9354543839       10.2909364569        5.5591831180
  C        16.1509340043        9.9121482921        6.6124245906
  C        16.7117395970        9.4317355929        7.8577861782
  C        18.1265562002        9.2938699652        7.9268924628
  C        18.9499618691        9.6124585021        6.8355972433
  C        18.3662728845       10.1140776314        5.6681276586
  C        15.8218829896        9.0722700856        8.9537572433
  C        14.4204279692        9.3415132057        8.9059439274
  C        13.9331670804       10.0705883399        7.7063975270
  C        14.6552940383        9.5826489897        6.3504281629
  C        13.6554472545        9.1468048459       10.0467632519
  C        12.1509457424        9.0821786992        9.9425333486
  C        11.6781886734       10.1677276548        8.9279737722
  C        12.3786287735       10.1580805252        7.5872166324
  C        11.6935646571        7.7078340710        9.5328747326
  C        10.5776720213        7.5816703684        8.6456467185
  C         9.8523609396        8.6853853333        8.1572006833
  C        10.1392081345       10.0489226722        8.6525606198
  N         9.3816397195       10.5840546255        9.9006874338
  C         8.7196115757       11.9190758500        9.6154866540
  O        11.4715516962        9.4662884063       11.1578142559
  O        12.2807606291        6.6922214119       10.0084213076
  C        10.1612945529        6.2707196816        8.1886358322
  O         8.9481471947        5.9537037999        7.6855677169
  O         9.0604883085        8.6692964969        7.1347513485
  O        14.2285843698        8.7752856901       11.1792503504
  O        14.4920677896        8.1681066976        6.2586922519
  O        16.3670029274        8.6224872907       10.0887826829
  O        18.7399730527        8.7259792500        9.0221789404
  N        11.1276368443        5.3690075946        8.1139933856
  C         8.5453238976        9.6243425260       10.6605003401
  H        16.6506944720       10.6547512313        4.5880501760
  H        19.0273930732       10.2972876553        4.7640785888
  H         9.9091081776       10.7607761286        7.8676092330
  H        15.2056909814        7.8301824084        5.6647936376
  H        14.2036144541       11.1852224776        7.7326349696
  H        12.2176484791       11.0464570258        7.0368004026
  H        11.9576100798        9.3482833262        6.9286755272
  H        18.0722757989        8.5997021314        9.6683876209
  H        15.3387630004        8.5652359963       10.9218137250
  H         9.0952021607        8.6659044734       10.6847739096
  H         8.4686133722       10.0424622816       11.6872813072
  H         7.5003971960        9.6661740155       10.2690720412
  H         9.5126288466       12.6600923141        9.4282219158
  H         7.9906431305       11.8529834657        8.7555652583
  H         8.1561139404       12.2596643308       10.5005520162
  H        10.8674439458        4.4211301266        7.8535417518
  H        11.9543224479        5.5164544649        8.8080034169
  H        11.9136384733        9.1165663730       11.9330989509
  H        11.8960796383       11.1598388884        9.4175526862
  C        14.0402669452       10.2670120842        5.1698309036
  H        20.0176895716        9.3506759823        6.7915153043
  H         8.6587143698        6.8530687906        7.2760758541
  H        14.3560148594        9.8910422203        4.1189003394
  H        12.9767377958        9.9481245292        5.1414372837
  H        14.0253222534       11.4289903347        5.2252651013
  H        10.1790898018       10.7703264613       10.5007497844
      57
 i =     1514, time =      757.000, E =      -287.9533100966
  C        16.9320718857       10.2888838454        5.5579317574
  C        16.1507946900        9.9160230575        6.6136201544
  C        16.7123888034        9.4328604267        7.8587950056
  C        18.1288707649        9.2971437936        7.9271462206
  C        18.9509993618        9.6081015403        6.8346269072
  C        18.3646152807       10.1127726234        5.6650472436
  C        15.8229549404        9.0706697629        8.9529613447
  C        14.4242212477        9.3426169121        8.9042189191
  C        13.9355138015       10.0744922425        7.7066562018
  C        14.6545930692        9.5804878560        6.3505898439
  C        13.6607517019        9.1475971034       10.0421298304
  C        12.1496838815        9.0815626540        9.9405316248
  C        11.6780696152       10.1687184948        8.9293877046
  C        12.3797298458       10.1573920564        7.5861919971
  C        11.6933501722        7.7040743439        9.5329839182
  C        10.5796396222        7.5854715060        8.6454382393
  C         9.8506958643        8.6818728549        8.1564822851
  C        10.1352562693       10.0533257386        8.6491423180
  N         9.3829610298       10.5808057076        9.9001647838
  C         8.7233690995       11.9185673850        9.6155786184
  O        11.4709491204        9.4686858833       11.1588958231
  O        12.2765082557        6.6903563923       10.0074783958
  C        10.1645684863        6.2717364463        8.1875886042
  O         8.9480336995        5.9521437071        7.6885972362
  O         9.0562841842        8.6713149522        7.1363472388
  O        14.2268302301        8.7742890002       11.1810103433
  O        14.4895682457        8.1694043691        6.2594920939
  O        16.3703521707        8.6243109673       10.0893818132
  O        18.7390160753        8.7257299903        9.0230084252
  N        11.1261871554        5.3675088778        8.1115417966
  C         8.5435812538        9.6212480638       10.6610555250
  H        16.6564769702       10.6576893815        4.5848258235
  H        19.0199174337       10.2926843769        4.7722410612
  H         9.8962420638       10.7540308859        7.8759456051
  H        15.2153806127        7.8308805788        5.6637580963
  H        14.2119220390       11.1958354617        7.7284874340
  H        12.2297864561       11.0523543268        7.0377244032
  H        11.9501301438        9.3491265348        6.9404256050
  H        18.0647258738        8.5988228327        9.6703341492
  H        15.3291114488        8.5636748804       10.9185789883
  H         9.0997258712        8.6652707618       10.6708563411
  H         8.4761995869       10.0385450507       11.6760406668
  H         7.4961988350        9.6775517076       10.2706265619
  H         9.5116447273       12.6599030682        9.4371553469
  H         7.9936947268       11.8414898914        8.7501128507
  H         8.1595619412       12.2667310112       10.5016023294
  H        10.8718101126        4.4224119108        7.8479386451
  H        11.9702381183        5.5115699786        8.8106270578
  H        11.9187937007        9.1130931248       11.9370027067
  H        11.8884279465       11.1659599159        9.4118077987
  C        14.0413563646       10.2686305285        5.1699378267
  H        20.0047466520        9.3419787612        6.7958411114
  H         8.6534569993        6.8506951123        7.2826246438
  H        14.3617497631        9.8924672137        4.1122350979
  H        12.9750405019        9.9499640410        5.1448858093
  H        14.0212765692       11.4476728619        5.2271516414
  H        10.1744388216       10.7552843219       10.5029377185
      57
 i =     1515, time =      757.500, E =      -287.9507312696
  C        16.9292977512       10.2868338545        5.5566456190
  C        16.1504206843        9.9196448212        6.6148271231
  C        16.7129828464        9.4340472620        7.8596162271
  C        18.1312660005        9.3002237347        7.9276409087
  C        18.9519499410        9.6037898193        6.8334024111
  C        18.3629384030       10.1114689980        5.6619750758
  C        15.8243133501        9.0690942503        8.9524933985
  C        14.4280657649        9.3438471136        8.9024381145
  C        13.9377158473       10.0786099027        7.7065846354
  C        14.6539849426        9.5785719133        6.3511588079
  C        13.6662357903        9.1481558769       10.0375761170
  C        12.1484349453        9.0813554387        9.9385008214
  C        11.6778617822       10.1698960913        8.9308558504
  C        12.3810062689       10.1563057504        7.5851195954
  C        11.6932180396        7.6999693466        9.5332025030
  C        10.5815200875        7.5892134096        8.6449684040
  C         9.8485997344        8.6784811736        8.1554484267
  C        10.1316420571       10.0578659522        8.6459690564
  N         9.3842195331       10.5776608646        9.8995044513
  C         8.7269546087       11.9180401912        9.6156272582
  O        11.4702685522        9.4710895212       11.1599682758
  O        12.2723028923        6.6885794697       10.0064989625
  C        10.1678400282        6.2726424136        8.1866713118
  O         8.9481244961        5.9508599949        7.6914912224
  O         9.0521421713        8.6731685283        7.1381895717
  O        14.2249790404        8.7732713755       11.1827394053
  O        14.4871851671        8.1705951143        6.2602406026
  O        16.3736221160        8.6261588659       10.0898317351
  O        18.7382703562        8.7256429230        9.0234790118
  N        11.1248938650        5.3658767829        8.1093480561
  C         8.5416665817        9.6182438906       10.6616520442
  H        16.6600382713       10.6605935925        4.5813867474
  H        19.0107798752       10.2879941863        4.7824635164
  H         9.8826327149       10.7480810059        7.8826048323
  H        15.2230167510        7.8322925033        5.6642628632
  H        14.2206454757       11.2029640762        7.7252567761
  H        12.2400967357       11.0610255937        7.0375645781
  H        11.9439048783        9.3505862590        6.9532612132
  H        18.0531153527        8.5967997217        9.6763444598
  H        15.3186510201        8.5633602244       10.9143874860
  H         9.1022541410        8.6650407404       10.6569584746
  H         8.4840951862       10.0339995652       11.6649408840
  H         7.4940114417        9.6871211261       10.2720113759
  H         9.5105213576       12.6594481486        9.4453569230
  H         7.9990063593       11.8298564374        8.7466078821
  H         8.1634735731       12.2729649680       10.5023561885
  H        10.8759588477        4.4229880117        7.8419674704
  H        11.9824281013        5.5069717793        8.8108303961
  H        11.9251479379        9.1088133657       11.9415723401
  H        11.8803785248       11.1703649405        9.4056579673
  C        14.0422034600       10.2705078827        5.1696008461
  H        19.9917727968        9.3335587120        6.8013465290
  H         8.6479024532        6.8472419025        7.2899579857
  H        14.3678205477        9.8958721325        4.1100105734
  H        12.9740579765        9.9524546880        5.1484908882
  H        14.0180724126       11.4610341723        5.2285174431
  H        10.1711354891       10.7406934674       10.5072297538
      57
 i =     1516, time =      758.000, E =      -287.9494074671
  C        16.9271561115       10.2848066762        5.5553103318
  C        16.1498050242        9.9229851364        6.6160478476
  C        16.7135280023        9.4353008301        7.8602392101
  C        18.1337155501        9.3030890840        7.9283825014
  C        18.9527144893        9.5995668479        6.8319149370
  C        18.3612075452       10.1101396346        5.6590143828
  C        15.8259835428        9.0675569337        8.9523503437
  C        14.4319454709        9.3452029470        8.9006013347
  C        13.9397734145       10.0829238050        7.7061806762
  C        14.6534740322        9.5769425410        6.3521301800
  C        13.6718249830        9.1484771575       10.0331459838
  C        12.1472243588        9.0815626318        9.9364581173
  C        11.6775490103       10.1712663376        8.9323378748
  C        12.3824571142       10.1549071155        7.5840247890
  C        11.6931534903        7.6955976253        9.5335190928
  C        10.5833163098        7.5928352556        8.6442089291
  C         9.8460744555        8.6752870543        8.1541205794
  C        10.1283992550       10.0624262861        8.6431182667
  N         9.3853933267       10.5746361475        9.8987090524
  C         8.7303296288       11.9174714735        9.6156487179
  O        11.4695500316        9.4734587596       11.1610703507
  O        12.2681775842        6.6868682032       10.0054995045
  C        10.1710727449        6.2734295795        8.1859055267
  O         8.9484289991        5.9498531348        7.6942401961
  O         9.0480713518        8.6748495380        7.1402682612
  O        14.2230451178        8.7722367967       11.1844082878
  O        14.4849621737        8.1716560242        6.2609101670
  O        16.3767946622        8.6280215582       10.0901278360
  O        18.7376759480        8.7257074350        9.0236520565
  N        11.1238159151        5.3641348716        8.1074483742
  C         8.5395950541        9.6153274498       10.6621971179
  H        16.6613314451       10.6633785083        4.5779046074
  H        19.0006212940       10.2834055728        4.7938134275
  H         9.8682018889       10.7436259021        7.8867919885
  H        15.2280636827        7.8345868117        5.6666920682
  H        14.2296006089       11.2063519390        7.7229712092
  H        12.2485168970       11.0718697627        7.0365776220
  H        11.9389344287        9.3524050175        6.9667237932
  H        18.0384733132        8.5938666864        9.6853560261
  H        15.3075059312        8.5642400734       10.9095557847
  H         9.1026542161        8.6651193677       10.6432268094
  H         8.4922161121       10.0290832009       11.6549089454
  H         7.4938419716        9.6947317869       10.2732568564
  H         9.5095704602       12.6589211084        9.4526221716
  H         8.0066359612       11.8182980959        8.7452097488
  H         8.1678318668       12.2781917651       10.5026615083
  H        10.8797279691        4.4226545164        7.8355628035
  H        11.9903126141        5.5027113207        8.8082834482
  H        11.9322000172        9.1041207967       11.9460267277
  H        11.8720821816       11.1730602482        9.3992645697
  C        14.0428016895       10.2726696801        5.1688234699
  H        19.9798572576        9.3252261702        6.8078811557
  H         8.6420635368        6.8427776267        7.2979991479
  H        14.3740798312        9.9012891971        4.1123564965
  H        12.9739151872        9.9556071483        5.1521499134
  H        14.0157721590       11.4685045948        5.2293476766
  H        10.1694499906       10.7267325419       10.5136993056
      57
 i =     1517, time =      758.500, E =      -287.9494006992
  C        16.9256460240       10.2828108912        5.5539043269
  C        16.1489432509        9.9260375364        6.6172881077
  C        16.7140335856        9.4366311248        7.8606607807
  C        18.1362064919        9.3057373575        7.9293774048
  C        18.9532022629        9.5954508439        6.8301528395
  C        18.3593700851       10.1087485163        5.6562612998
  C        15.8279957163        9.0660651711        8.9525199899
  C        14.4358668848        9.3466890365        8.8987001944
  C        13.9416978983       10.0874256756        7.7054436693
  C        14.6530585832        9.5756289885        6.3534990195
  C        13.6774745939        9.1485622148       10.0288539719
  C        12.1460693480        9.0821858111        9.9344084944
  C        11.6771140802       10.1728333389        8.9337987082
  C        12.3840895151       10.1532977288        7.5829222828
  C        11.6931404264        7.6910185300        9.5339223248
  C        10.5850389483        7.5962977642        8.6431329056
  C         9.8431151888        8.6723451607        8.1525165932
  C        10.1255366438       10.0669310574        8.6406339265
  N         9.3864847614       10.5717325272        9.8977911361
  C         8.7334897668       11.9168357600        9.6156653430
  O        11.4688302001        9.4757666880       11.1622461731
  O        12.2641402165        6.6851909506       10.0044919236
  C        10.1742501540        6.2740990720        8.1853029683
  O         8.9489585392        5.9491107146        7.6968540938
  O         9.0440554296        8.6763599139        7.1425809433
  O        14.2210324523        8.7711834502       11.1859987267
  O        14.4829143984        8.1725792446        6.2614897719
  O        16.3798702543        8.6298982695       10.0902701905
  O        18.7371526034        8.7259089089        9.0236075896
  N        11.1229866557        5.3622882140        8.1058534767
  C         8.5373759962        9.6124812113       10.6626053806
  H        16.6603715273       10.6659553257        4.5745804388
  H        18.9901562701       10.2791126456        4.8052526681
  H         9.8528415742       10.7411660522        7.8879369940
  H        15.2302625486        7.8378277315        5.6712378865
  H        14.2386832341       11.2059634439        7.7216352392
  H        12.2550726438       11.0841420765        7.0351184683
  H        11.9351346387        9.3542622088        6.9803772445
  H        18.0220068750        8.5903057716        9.6960849877
  H        15.2957555627        8.5662395823       10.9044065091
  H         9.1008635877        8.6653598635       10.6297279850
  H         8.5005245609       10.0240311868       11.6467913377
  H         7.4955630918        9.7003166930       10.2743670455
  H         9.5090780702       12.6585009233        9.4588102088
  H         8.0165446970       11.8069493158        8.7459165450
  H         8.1726103596       12.2823016435       10.5024233887
  H        10.8830206191        4.4213153917        7.8286635463
  H        11.9936032562        5.4987959157        8.8027987564
  H        11.9394838066        9.0993881262       11.9496343188
  H        11.8636619612       11.1741804597        9.3927922707
  C        14.0431529866       10.2751371085        5.1676263799
  H        19.9699828757        9.3167439975        6.8153230385
  H         8.6358992988        6.8374195425        7.3066840412
  H        14.3804743841        9.9086853729        4.1191749204
  H        12.9746571989        9.9594193097        5.1557766508
  H        14.0144110222       11.4698734083        5.2296496177
  H        10.1694085098       10.7134400768       10.5222613348
      57
 i =     1518, time =      759.000, E =      -287.9507097278
  C        16.9247684892       10.2808699486        5.5524194656
  C        16.1478427598        9.9287734927        6.6185402931
  C        16.7145048460        9.4380360570        7.8608775299
  C        18.1387061622        9.3081465084        7.9306209305
  C        18.9533329873        9.5914882356        6.8281228350
  C        18.3573833399       10.1072705392        5.6538373205
  C        15.8303603836        9.0646406921        8.9529826674
  C        14.4398063933        9.3482966300        8.8967435645
  C        13.9434840169       10.0920576350        7.7043812000
  C        14.6527374005        9.5746688190        6.3552460800
  C        13.6830949923        9.1484141079       10.0247441347
  C        12.1449948388        9.0832185209        9.9323722478
  C        11.6765438870       10.1745802195        8.9351895382
  C        12.3858988730       10.1516045228        7.5818338540
  C        11.6931622882        7.6863304077        9.5343964913
  C        10.5866818858        7.5995358995        8.6417263988
  C         9.8397467336        8.6697286838        8.1506694763
  C        10.1230770810       10.0712927970        8.6385555114
  N         9.3875044468       10.5689756344        9.8967843843
  C         8.7364217878       11.9161148535        9.6157045188
  O        11.4681489360        9.4779710220       11.1635245817
  O        12.2602279529        6.6835299081       10.0034966368
  C        10.1773322111        6.2746513106        8.1848750115
  O         8.9497214611        5.9486206461        7.6993254025
  O         9.0401074409        8.6776892812        7.1451042288
  O        14.2189605923        8.7701179847       11.1874808369
  O        14.4810573247        8.1733582866        6.2619763699
  O        16.3828258152        8.6317719324       10.0902598812
  O        18.7366233535        8.7262304553        9.0234270338
  N        11.1224277249        5.3603465698        8.1045735305
  C         8.5350410664        9.6097146178       10.6628004374
  H        16.6572207889       10.6682034853        4.5716676964
  H        18.9802577373       10.2753612727        4.8155578352
  H         9.8366514547       10.7409682465        7.8857460397
  H        15.2295819285        7.8419404663        5.6778600827
  H        14.2477511579       11.2019515854        7.7212561235
  H        12.2597576044       11.0969008928        7.0335953071
  H        11.9324105030        9.3557725117        6.9936491770
  H        18.0050516550        8.5864391972        9.7071530311
  H        15.2835884558        8.5692471414       10.8993222110
  H         9.0968913729        8.6655679418       10.6166297076
  H         8.5089221210       10.0190836336       11.6413855912
  H         7.4989121753        9.7038013322       10.2753044293
  H         9.5092900600       12.6583359167        9.4637557911
  H         8.0284876591       11.7960140995        8.7485752248
  H         8.1777119820       12.2851872787       10.5016068197
  H        10.8857595952        4.4190047073        7.8213069865
  H        11.9922054007        5.4952397574        8.7943642371
  H        11.9465217117        9.0949898030       11.9517436681
  H        11.8553203078       11.1739519494        9.3864892448
  C        14.0432602601       10.2778982442        5.1660592778
  H        19.9630479955        9.3079755854        6.8234932613
  H         8.6293966431        6.8313935022        7.3158549801
  H        14.3869650663        9.9178826456        4.1300901347
  H        12.9762462551        9.9638301363        5.1592535053
  H        14.0140237637       11.4651949370        5.2294435245
  H        10.1708141023       10.7009070362       10.5325761162
      57
 i =     1519, time =      759.500, E =      -287.9532088776
  C        16.9245031437       10.2789900578        5.5508409956
  C        16.1465091444        9.9311904992        6.6198027560
  C        16.7149510178        9.4395225122        7.8608919525
  C        18.1412016060        9.3103167106        7.9321126851
  C        18.9530555260        9.5876856680        6.8258224461
  C        18.3551922941       10.1056718919        5.6518357683
  C        15.8330999091        9.0632952624        8.9537158791
  C        14.4437713056        9.3500270179        8.8947276677
  C        13.9451395185       10.0967832293        7.7029974249
  C        14.6525035307        9.5740868899        6.3573596250
  C        13.6886412827        9.1480388783       10.0208226287
  C        12.1440149556        9.0846564742        9.9303528742
  C        11.6758232358       10.1764943954        8.9364717682
  C        12.3878940679       10.1499440173        7.5807730411
  C        11.6932022415        7.6815974626        9.5349280895
  C        10.5882506053        7.6025146519        8.6399700997
  C         9.8359762471        8.6674819947        8.1486026575
  C        10.1210103868       10.0754870183        8.6368744918
  N         9.3884846929       10.5663690841        9.8957267543
  C         8.7391542443       11.9152903111        9.6157982277
  O        11.4675359870        9.4800522825       11.1649343368
  O        12.2564432021        6.6818546065       10.0025267771
  C        10.1803053847        6.2750948137        8.1846249829
  O         8.9507310552        5.9483603024        7.7016683678
  O         9.0362060908        8.6788386268        7.1478301650
  O        14.2168323689        8.7690389382       11.1888389404
  O        14.4793745334        8.1740023493        6.2623836922
  O        16.3856634905        8.6336392289       10.0901007327
  O        18.7360168736        8.7266581627        9.0231821420
  N        11.1221358215        5.3582953267        8.1035934515
  C         8.5326088422        9.6070217539       10.6627297546
  H        16.6519684617       10.6700200030        4.5693968851
  H        18.9717089176       10.2723590529        4.8236154979
  H         9.8197237242       10.7429871859        7.8802681414
  H        15.2262529923        7.8467653926        5.6863639688
  H        14.2567711962       11.1946516414        7.7218225385
  H        12.2626270353       11.1092935140        7.0323930520
  H        11.9306125433        9.3565458810        7.0060746785
  H        17.9886461524        8.5825383632        9.7174258214
  H        15.2711183024        8.5731494564       10.8946499368
  H         9.0907896649        8.6655114458       10.6039832874
  H         8.5173808554       10.0143666211       11.6392176179
  H         7.5035254954        9.7051955296       10.2760090229
  H         9.5103830679       12.6585167544        9.4673717778
  H         8.0421741723       11.7855823489        8.7528952559
  H         8.1830466520       12.2868098418       10.5002329703
  H        10.8879396521        4.4158728433        7.8135237542
  H        11.9862655963        5.4920005817        8.7830474525
  H        11.9529708878        9.0912010107       11.9518915580
  H        11.8472004881       11.1726986467        9.3805770550
  C        14.0431318728       10.2809471689        5.1641818438
  H        19.9595865625        9.2987878137        6.8322748730
  H         8.6224764627        6.8249418262        7.3254044849
  H        14.3936341802        9.9286733508        4.1445508802
  H        12.9785780860        9.9687801303        5.1624895990
  H        14.0146225729       11.4548093032        5.2287696011
  H        10.1732977314       10.6890817131       10.5442190973
      57
 i =     1520, time =      760.000, E =      -287.9564160282
  C        16.9248225912       10.2771808522        5.5491644041
  C        16.1449561845        9.9332803433        6.6210669921
  C        16.7153802393        9.4410917714        7.8607086513
  C        18.1436725869        9.3122429932        7.9338444188
  C        18.9523517613        9.5840507155        6.8232607608
  C        18.3527587498       10.1039279227        5.6503373998
  C        15.8362251960        9.0620463395        8.9546923148
  C        14.4477579389        9.3518752054        8.8926568048
  C        13.9466644632       10.1015386818        7.7013022312
  C        14.6523485297        9.5739072380        6.3598196974
  C        13.6940536584        9.1474454301       10.0171025213
  C        12.1431451917        9.0864897835        9.9283587104
  C        11.6749404529       10.1785513666        8.9376027096
  C        12.3900780340       10.1484304870        7.5797571885
  C        11.6932434560        7.6768970113        9.5355020093
  C        10.5897425382        7.6051931422        8.6378535895
  C         9.8318268027        8.6656504877        8.1463466134
  C        10.1193215417       10.0795035650        8.6355605029
  N         9.3894631988       10.5639237642        9.8946669346
  C         8.7417248320       11.9143516316        9.6159823511
  O        11.4670170730        9.4819907561       11.1664892071
  O        12.2527962764        6.6801400339       10.0015983259
  C        10.1831488707        6.2754398666        8.1845518476
  O         8.9519988511        5.9483047226        7.7038919513
  O         9.0323380772        8.6798043878        7.1507413163
  O        14.2146550584        8.7679476778       11.1900551688
  O        14.4778392360        8.1745268522        6.2627359700
  O        16.3883783927        8.6354911255       10.0897978569
  O        18.7352775947        8.7271795250        9.0229316018
  N        11.1220893458        5.3561171870        8.1028877630
  C         8.5301090060        9.6044135812       10.6623671778
  H        16.6447435317       10.6713015147        4.5679882258
  H        18.9652067599       10.2702904878        4.8284508981
  H         9.8023199690       10.7468980968        7.8718857101
  H        15.2207524728        7.8520265675        5.6963539304
  H        14.2657273802       11.1845984315        7.7233160341
  H        12.2637288800       11.1204956311        7.0318507364
  H        11.9295968463        9.3562085721        7.0171863327
  H        17.9736477451        8.5788450967        9.7259706026
  H        15.2585138882        8.5778092865       10.8907434430
  H         9.0826735450        8.6649293542       10.5918634650
  H         8.5258496264       10.0099137260       11.6405429088
  H         7.5089286935        9.7045416951       10.2763911067
  H         9.5124532196       12.6590675110        9.4695899871
  H         8.0571617704       11.7757461245        8.7584403670
  H         8.1884817579       12.2871600811       10.4983813517
  H        10.8895870029        4.4121779915        7.8054076390
  H        11.9761804205        5.4890296280        8.7690868366
  H        11.9585681773        9.0882289294       11.9498018388
  H        11.8394707751       11.1708175689        9.3753096933
  C        14.0427771153       10.2842550946        5.1620776127
  H        19.9597730735        9.2891729791        6.8415269946
  H         8.6150674807        6.8183668603        7.3351897764
  H        14.4006257597        9.9407327674        4.1617364693
  H        12.9814792233        9.9741704191        5.1653826693
  H        14.0162077175       11.4393688776        5.2276905038
  H        10.1763777786       10.6779269946       10.5566330749
      57
 i =     1521, time =      760.500, E =      -287.9594613357
  C        16.9256908522       10.2754448872        5.5473882526
  C        16.1431987461        9.9350421198        6.6223243495
  C        16.7158023006        9.4427475072        7.8603341017
  C        18.1461050229        9.3139273050        7.9358069738
  C        18.9512379631        9.5805701327        6.8204474201
  C        18.3500592877       10.1020174038        5.6493864511
  C        15.8397496053        9.0609094340        8.9558846787
  C        14.4517721619        9.3538389862        8.8905328938
  C        13.9480595756       10.1062579916        7.6993040755
  C        14.6522615925        9.5741499804        6.3626092748
  C        13.6992873810        9.1466434349       10.0135827916
  C        12.1423970223        9.0887104339        9.9263923811
  C        11.6738840259       10.1807267090        8.9385435173
  C        12.3924560151       10.1471595921        7.5788008422
  C        11.6932692410        7.6722936762        9.5361033085
  C        10.5911552770        7.6075413994        8.6353659941
  C         9.8273194229        8.6642676454        8.1439297109
  C        10.1179805261       10.0833633693        8.6345571355
  N         9.3904832765       10.5616427097        9.8936546590
  C         8.7441941745       11.9132927488        9.6162965560
  O        11.4666100918        9.4837781542       11.1681948578
  O        12.2492837562        6.6783575353       10.0007250841
  C        10.1858513213        6.2757006762        8.1846488509
  O         8.9535391066        5.9484263950        7.7060119893
  O         9.0284762815        8.6805847960        7.1538247938
  O        14.2124285286        8.7668418507       11.1911170138
  O        14.4764053146        8.1749565719        6.2630697630
  O        16.3909742453        8.6373233233       10.0893567420
  O        18.7343629574        8.7277857229        9.0227196022
  N        11.1222437823        5.3537834662        8.1024136117
  C         8.5275693449        9.6019037917       10.6617155596
  H        16.6356844539       10.6719605669        4.5676240395
  H        18.9612024564       10.2692695031        4.8294256079
  H         9.7847709084       10.7521684494        7.8612260692
  H        15.2137855339        7.8573612641        5.7072855308
  H        14.2746746983       11.1724889771        7.7257143239
  H        12.2631186689       11.1298252684        7.0322324853
  H        11.9292419767        9.3544521169        7.0266170025
  H        17.9606456316        8.5755454138        9.7321203614
  H        15.2459351317        8.5830887016       10.8879264395
  H         9.0726808837        8.6635468574       10.5802995280
  H         8.5342914607       10.0056256126       11.6452937085
  H         7.5145806164        9.7019233073       10.2763410674
  H         9.5155156957       12.6599411753        9.4703825917
  H         8.0729406278       11.7665409984        8.7646623299
  H         8.1938743368       12.2862669441       10.4961780525
  H        10.8907622830        4.4082380992        7.7970659269
  H        11.9626111418        5.4862692781        8.7528673422
  H        11.9631736985        9.0861843317       11.9453939413
  H        11.8322751089       11.1687460486        9.3709291151
  C        14.0422040025       10.2877828524        5.1598433931
  H        19.9633723893        9.2792145187        6.8511228005
  H         8.6070765630        6.8119777100        7.3450930347
  H        14.4081891255        9.9536748119        4.1806339286
  H        12.9847291694        9.9798914190        5.1678359359
  H        14.0187695752       11.4198250309        5.2262940882
  H        10.1795403403       10.6673721315       10.5692450575
      57
 i =     1522, time =      761.000, E =      -287.9613208768
  C        16.9270535838       10.2737996076        5.5455371203
  C        16.1412745358        9.9364593859        6.6235507055
  C        16.7162234855        9.4444749102        7.8597808218
  C        18.1484599762        9.3153570784        7.9379649673
  C        18.9497747337        9.5772548600        6.8174291466
  C        18.3471266383       10.0999488203        5.6489934146
  C        15.8436445635        9.0599120875        8.9572524058
  C        14.4557780042        9.3558941735        8.8883822759
  C        13.9493081002       10.1108146031        7.6970350060
  C        14.6522310621        9.5748277881        6.3656792618
  C        13.7042469295        9.1456531009       10.0102934050
  C        12.1417874093        9.0912845830        9.9244758551
  C        11.6726564154       10.1829713049        8.9392485900
  C        12.3950033162       10.1462184796        7.5779262297
  C        11.6932628643        7.6678965440        9.5367102554
  C        10.5924703533        7.6095115068        8.6325256905
  C         9.8225286098        8.6633730132        8.1414088630
  C        10.1169630717       10.0870609468        8.6338035810
  N         9.3915757358       10.5595494704        9.8927492452
  C         8.7466110574       11.9121255872        9.6167787459
  O        11.4663297441        9.4853951645       11.1700271449
  O        12.2459339408        6.6764976277        9.9999294349
  C        10.1883757137        6.2758897981        8.1849046395
  O         8.9553484777        5.9486962633        7.7080223051
  O         9.0246294528        8.6811698765        7.1570336832
  O        14.2101730017        8.7657306139       11.1920047742
  O        14.4750281577        8.1753188729        6.2634275995
  O        16.3934302843        8.6391134907       10.0887882503
  O        18.7332534911        8.7284637305        9.0225801169
  N        11.1225275447        5.3512857381        8.1021156264
  C         8.5250468967        9.5995388205       10.6608129289
  H        16.6250474065       10.6719226818        4.5684406416
  H        18.9598679879       10.2693289759        4.8263380841
  H         9.7676664328       10.7580892812        7.8491922672
  H        15.2063345737        7.8622740858        5.7183629717
  H        14.2836275003       11.1593147399        7.7289637747
  H        12.2608646099       11.1366542763        7.0337109319
  H        11.9294807868        9.3510973901        7.0340111617
  H        17.9501557374        8.5728118538        9.7353742398
  H        15.2336977492        8.5887870510       10.8865153970
  H         9.0610870323        8.6611101644       10.5694237870
  H         8.5425685072       10.0013341199       11.6530349647
  H         7.5198353791        9.6974933973       10.2757395303
  H         9.5194708773       12.6610129250        9.4697505223
  H         8.0887645686       11.7580629502        8.7708520006
  H         8.1990093389       12.2842044408       10.4938143838
  H        10.8915349943        4.4044448624        7.7887144680
  H        11.9466940798        5.4837069728        8.7351612666
  H        11.9667186900        9.0851025227       11.9388381525
  H        11.8258184233       11.1669526165        9.3677060871
  C        14.0414246833       10.2914320054        5.1576137052
  H        19.9697433651        9.2692053192        6.8608195555
  H         8.5985023765        6.8061421411        7.3549086020
  H        14.4165821223        9.9668993693        4.1998397228
  H        12.9880365519        9.9857560821        5.1697262798
  H        14.0222575580       11.3977092414        5.2247166299
  H        10.1822683824       10.6574599955       10.5813661231
      57
 i =     1523, time =      761.500, E =      -287.9612321609
  C        16.9288562602       10.2722423636        5.5436261529
  C        16.1392085729        9.9375355375        6.6247323118
  C        16.7166550362        9.4462738509        7.8590597058
  C        18.1507224255        9.3165395836        7.9402952279
  C        18.9480358389        9.5740725456        6.8142338840
  C        18.3439979003       10.0977230221        5.6491127665
  C        15.8479093784        9.0590707862        8.9587659945
  C        14.4597779104        9.3580338924        8.8862133354
  C        13.9504043276       10.1151202533        7.6945106589
  C        14.6522433082        9.5759502994        6.3690045501
  C        13.7088923029        9.1444889296       10.0072245124
  C        12.1413237667        9.0941970384        9.9226110066
  C        11.6712536349       10.1852585602        8.9396865390
  C        12.3977110926       10.1456553692        7.5771423893
  C        11.6932083436        7.6637647275        9.5373065115
  C        10.5936806093        7.6110849705        8.6293323679
  C         9.8174928924        8.6629835775        8.1388201395
  C        10.1162274203       10.0906335181        8.6332240070
  N         9.3927755205       10.5576417838        9.8919957368
  C         8.7490565008       11.9108576447        9.6174681974
  O        11.4661788507        9.4868475481       11.1719665315
  O        12.2427367617        6.6745348733        9.9992244018
  C        10.1907139764        6.2760235493        8.1853030399
  O         8.9574356171        5.9490886689        7.7099372756
  O         9.0207648286        8.6815577525        7.1603490183
  O        14.2078842265        8.7646121755       11.1927118811
  O        14.4736410036        8.1756497508        6.2638605116
  O        16.3957535573        8.6408582246       10.0880998492
  O        18.7319330608        8.7292079731        9.0225344988
  N        11.1228434186        5.3485924298        8.1019157319
  C         8.5225749693        9.5973437132       10.6597129217
  H        16.6130197304       10.6711443096        4.5705117394
  H        18.9609850905       10.2703897857        4.8194847400
  H         9.7514563144       10.7639809044        7.8366374798
  H        15.1994385305        7.8662834765        5.7288232738
  H        14.2927332531       11.1460718763        7.7330293509
  H        12.2570358587       11.1406168983        7.0363684596
  H        11.9303134734        9.3460947001        7.0392388926
  H        17.9423898024        8.5707377251        9.7355004324
  H        15.2220204550        8.5947518834       10.8867499317
  H         9.0480896491        8.6573849497       10.5592422814
  H         8.5506063179        9.9967465012       11.6631173908
  H         7.5241058822        9.6914165698       10.2744724316
  H         9.5241776778       12.6621108539        9.4677388031
  H         8.1040157244       11.7502877711        8.7763162763
  H         8.2037172442       12.2810694128       10.4914893059
  H        10.8919934287        4.4011307950        7.7804925291
  H        11.9298007558        5.4813426169        8.7168410040
  H        11.9693030033        9.0848980720       11.9304624783
  H        11.8202141759       11.1658486959        9.3658314111
  C        14.0404434839       10.2951116687        5.1555079711
  H        19.9780152290        9.2594200139        6.8704469341
  H         8.5892925423        6.8011182852        7.3645564961
  H        14.4262016598        9.9798814660        4.2180252965
  H        12.9911253565        9.9916227167        5.1709543281
  H        14.0266333666       11.3747541047        5.2231180203
  H        10.1841516181       10.6481430338       10.5924884708
      57
 i =     1524, time =      762.000, E =      -287.9591075844
  C        16.9310421221       10.2707658887        5.5416744858
  C        16.1370258888        9.9382760908        6.6258558674
  C        16.7171097066        9.4481458967        7.8581812111
  C        18.1528807092        9.3174854783        7.9427723443
  C        18.9461038232        9.5709811540        6.8108921424
  C        18.3407309744       10.0953466576        5.6496615945
  C        15.8525452962        9.0584012100        8.9603997297
  C        14.4637789929        9.3602531363        8.8840335571
  C        13.9513417979       10.1190899323        7.6917445193
  C        14.6522842578        9.5775251745        6.3725631305
  C        13.7131937279        9.1431644131       10.0043583797
  C        12.1410111255        9.0974358559        9.9207969794
  C        11.6696729322       10.1875701895        8.9398316406
  C        12.4005672945       10.1454917231        7.5764531835
  C        11.6930900910        7.6599468882        9.5378759147
  C        10.5947782183        7.6122504799        8.6257849516
  C         9.8122495081        8.6631100036        8.1361978353
  C        10.1157316565       10.0941210270        8.6327451287
  N         9.3941117869       10.5559120430        9.8914321548
  C         8.7516163108       11.9094979755        9.6184005483
  O        11.4661531103        9.4881493774       11.1739859834
  O        12.2396788328        6.6724424789        9.9986216756
  C        10.1928647949        6.2761172854        8.1858240850
  O         8.9598088088        5.9495832863        7.7117723898
  O         9.0168395938        8.6817466542        7.1637551229
  O        14.2055515584        8.7634833530       11.1932361073
  O        14.4721752716        8.1759861007        6.2644195070
  O        16.3979554761        8.6425575304       10.0872980558
  O        18.7303923626        8.7300154751        9.0225963231
  N        11.1230697741        5.3456689461        8.1017203560
  C         8.5201815576        9.5953397714       10.6584789489
  H        16.5997763649       10.6696037504        4.5738570367
  H        18.9640495999       10.2722894260        4.8095531808
  H         9.7365577056       10.7692273259        7.8243573302
  H        15.1941210118        7.8689306689        5.7379401281
  H        14.3021846426       11.1337906378        7.7378839520
  H        12.2516930945       11.1415130901        7.0402049259
  H        11.9318231126        9.3395362073        7.0423045624
  H        17.9374348229        8.5693746608        9.7324213477
  H        15.2111333774        8.6008436001       10.8888202589
  H         9.0338664441        8.6521795445       10.5497404826
  H         8.5583208582        9.9915216972       11.6747511154
  H         7.5268628617        9.6838682194       10.2724433242
  H         9.5294546894       12.6630288406        9.4644149921
  H         8.1181235835       11.7431634236        8.7803884452
  H         8.2078353832       12.2769731909       10.4894129344
  H        10.8922217729        4.3985761591        7.7725208029
  H        11.9136059915        5.4792285771        8.6989913217
  H        11.9711430174        9.0853942771       11.9207501677
  H        11.8155456337       11.1657676496        9.3654459050
  C        14.0392609536       10.2987087732        5.1536386754
  H        19.9872071633        9.2501615891        6.8798274135
  H         8.5794177025        6.7970883709        7.3740068867
  H        14.4374882100        9.9921097302        4.2338987685
  H        12.9937273276        9.9973566913        5.1714185273
  H        14.0318629437       11.3530007161        5.2216907770
  H        10.1848814665       10.6393796951       10.6022013394
      57
 i =     1525, time =      762.500, E =      -287.9559384412
  C        16.9335291185       10.2693742861        5.5397258531
  C        16.1347750898        9.9386809654        6.6268968545
  C        16.7175969808        9.4500739667        7.8571649013
  C        18.1549029264        9.3181993885        7.9453406372
  C        18.9440810166        9.5679655392        6.8074726469
  C        18.3374319975       10.0928558286        5.6505245342
  C        15.8575047832        9.0579251817        8.9621139398
  C        14.4677494401        9.3625246531        8.8818732323
  C        13.9521056714       10.1226076625        7.6887783354
  C        14.6523394625        9.5795407333        6.3762973578
  C        13.7170861479        9.1417063788       10.0017004967
  C        12.1408554067        9.1009567478        9.9190497895
  C        11.6679305124       10.1898743248        8.9396640240
  C        12.4035259586       10.1457237422        7.5758651525
  C        11.6928940957        7.6565213830        9.5383969188
  C        10.5957447467        7.6129924178        8.6219187612
  C         9.8068905169        8.6637544773        8.1336036277
  C        10.1154415815       10.0975243258        8.6323060051
  N         9.3955920575       10.5543659021        9.8910940236
  C         8.7543456705       11.9080697754        9.6195924858
  O        11.4662416502        9.4893085853       11.1760303411
  O        12.2367778823        6.6702158739        9.9981373727
  C        10.1948095636        6.2761832953        8.1864404351
  O         8.9624489005        5.9501617618        7.7135229815
  O         9.0128454074        8.6817335913        7.1672024783
  O        14.2031835091        8.7623518728       11.1935726715
  O        14.4705869393        8.1763572136        6.2651417073
  O        16.4000281087        8.6441963248       10.0863973728
  O        18.7286455873        8.7308766928        9.0227716769
  N        11.1230666326        5.3425124048        8.1014291861
  C         8.5179112874        9.5935613293       10.6571881958
  H        16.5856202460       10.6673189281        4.5784059280
  H        18.9683298701       10.2747840742        4.7976082761
  H         9.7234821461       10.7732666453        7.8131662155
  H        15.1912798089        7.8698248640        5.7450460153
  H        14.3120888735       11.1235723538        7.7434543004
  H        12.2449468106       11.1393043199        7.0450961944
  H        11.9341528882        9.3317225056        7.0433078357
  H        17.9353141467        8.5687461997        9.7262417449
  H        15.2013881283        8.6068734360       10.8928381649
  H         9.0187192886        8.6454260218       10.5409891952
  H         8.5655389189        9.9853683542       11.6869683101
  H         7.5276634552        9.6751102190       10.2696156864
  H         9.5350429594       12.6635366805        9.4599037572
  H         8.1304706535       11.7367017850        8.7824645222
  H         8.2111744201       12.2720793227       10.4878119732
  H        10.8922867515        4.3970019125        7.7649724703
  H        11.9001552480        5.4774932558        8.6830233274
  H        11.9725451573        9.0863235056       11.9104227492
  H        11.8119107432       11.1669259284        9.3666268406
  C        14.0378902865       10.3020544878        5.1521175545
  H        19.9962448469        9.2418247553        6.8886800714
  H         8.5689951424        6.7941720610        7.3831865810
  H        14.4507321655       10.0030175789        4.2462026018
  H        12.9955732739       10.0027777915        5.1710115949
  H        14.0378664769       11.3348933446        5.2206648515
  H        10.1842582257       10.6312296903       10.6101047510
      57
 i =     1526, time =      763.000, E =      -287.9535091967
  C        16.9362385902       10.2680629593        5.5378209885
  C        16.1324988705        9.9387569693        6.6278360547
  C        16.7181286202        9.4520470623        7.8560285365
  C        18.1567672656        9.3186942173        7.9479472264
  C        18.9420557671        9.5649985904        6.8040362524
  C        18.3342012664       10.0902820555        5.6515735474
  C        15.8627510818        9.0576600147        8.9638765079
  C        14.4716722801        9.3648284751        8.8797558623
  C        13.9526900000       10.1255940992        7.6856469317
  C        14.6523950453        9.5819834244        6.3801605880
  C        13.7205309661        9.1401378812        9.9992399909
  C        12.1408580157        9.1047243923        9.9173776490
  C        11.6660417835       10.1921586664        8.9391751854
  C        12.4065465170       10.1463193370        7.5753789963
  C        11.6926071311        7.6535411096        9.5388504640
  C        10.5965663952        7.6133095669        8.6177622497
  C         9.8014932615        8.6649085147        8.1310897124
  C        10.1153244252       10.1008501024        8.6318543932
  N         9.3972184101       10.5529978066        9.8910039841
  C         8.7572939904       11.9065900776        9.6210471880
  O        11.4664273002        9.4903440081       11.1780462884
  O        12.2340383444        6.6678466192        9.9977828368
  C        10.1965430169        6.2762324901        8.1871223859
  O         8.9653381105        5.9508146429        7.7151899522
  O         9.0087598265        8.6815189151        7.1706532622
  O        14.2007774139        8.7612215002       11.1937240832
  O        14.4688490547        8.1767838769        6.2660486406
  O        16.4019742521        8.6457675441       10.0854104471
  O        18.7267110118        8.7317858207        9.0230597482
  N        11.1227002176        5.3391185580        8.1009479221
  C         8.5157882614        9.5920230657       10.6559063584
  H        16.5708068618       10.6643319387        4.5840364041
  H        18.9730194533       10.2776023833        4.7848102205
  H         9.7125995110       10.7756977238        7.8036891386
  H        15.1914181563        7.8687690488        5.7497933445
  H        14.3225498866       11.1162844434        7.7496766410
  H        12.2368938868       11.1341489304        7.0508406851
  H        11.9374997431        9.3230550471        7.0424787417
  H        17.9359103165        8.5688236894        9.7172201461
  H        15.1930876631        8.6126914923       10.8988468846
  H         9.0028805196        8.6371421884       10.5330144463
  H         8.5721130868        9.9780193535       11.6988655956
  H         7.5262578047        9.6653903422       10.2660098571
  H         9.5406973014       12.6634181518        9.4543471454
  H         8.1406552080       11.7308960445        8.7821584669
  H         8.2135923118       12.2665455771       10.4868778803
  H        10.8922302699        4.3964959007        7.7579470185
  H        11.8913683796        5.4762842740        8.6702310606
  H        11.9739080377        9.0873521651       11.9002627781
  H        11.8093483347       11.1693849062        9.3693590437
  C        14.0363479903       10.3049922194        5.1510135190
  H        20.0041855841        9.2347317222        6.8967607243
  H         8.5581710727        6.7923476146        7.3921099971
  H        14.4661200066       10.0122283983        4.2541441912
  H        12.9964531322       10.0077501435        5.1696360079
  H        14.0445899509       11.3226709885        5.2202596769
  H        10.1822157233       10.6237311714       10.6159654522
      57
 i =     1527, time =      763.500, E =      -287.9534770227
  C        16.9391284427       10.2668073617        5.5359775012
  C        16.1302098722        9.9385128139        6.6286680043
  C        16.7187244796        9.4540809236        7.8547743565
  C        18.1584782241        9.3189920758        7.9505697399
  C        18.9400757474        9.5620149225        6.8005988728
  C        18.3310920380       10.0876220369        5.6526957059
  C        15.8683161179        9.0576191355        8.9656816961
  C        14.4755839788        9.3671759405        8.8776770101
  C        13.9531042551       10.1280383381        7.6823444501
  C        14.6524387403        9.5848695390        6.3841586769
  C        13.7235439165        9.1384600653        9.9969294383
  C        12.1410183496        9.1087546864        9.9157657186
  C        11.6639998605       10.1944537164        8.9383581264
  C        12.4096280099       10.1472340385        7.5749885350
  C        11.6922126904        7.6510101641        9.5392240157
  C        10.5972406477        7.6132114477        8.6132905097
  C         9.7960637350        8.6665735786        8.1286735994
  C        10.1153520431       10.1041419285        8.6313439785
  N         9.3990060459       10.5517808107        9.8911742821
  C         8.7605313118       11.9050517573        9.6227698715
  O        11.4666929391        9.4912910395       11.1800069073
  O        12.2314265286        6.6652975014        9.9975629327
  C        10.1980887983        6.2762732209        8.1878465301
  O         8.9684922145        5.9515486393        7.7167952058
  O         9.0044999577        8.6811010123        7.1741164228
  O        14.1982958599        8.7600796103       11.1936965142
  O        14.4669396152        8.1772798598        6.2671532315
  O        16.4038243346        8.6472865797       10.0843367558
  O        18.7245873713        8.7327508108        9.0234574304
  N        11.1218623797        5.3354487361        8.1002017769
  C         8.5137939383        9.5907059117       10.6546677892
  H        16.5553809262       10.6606644303        4.5906580064
  H        18.9774022810       10.2805114595        4.7721188036
  H         9.7040518856       10.7762899368        7.7962755178
  H        15.1945719897        7.8657694029        5.7522424995
  H        14.3337355967       11.1124107216        7.7565627294
  H        12.2275100052       11.1262960721        7.0572367484
  H        11.9421353181        9.3138891019        7.0401065604
  H        17.9390108931        8.5695371905        9.7056287323
  H        15.1864039355        8.6182484519       10.9069158521
  H         8.9863345553        8.6273325536       10.5257324726
  H         8.5779867530        9.9691658516       11.7097941185
  H         7.5225745848        9.6548211196       10.2616647635
  H         9.5462662267       12.6624802874        9.4478252670
  H         8.1486039409       11.7256896222        8.7793275300
  H         8.2150163240       12.2604471493       10.4867476722
  H        10.8920594153        4.3970173178        7.7513995726
  H        11.8886240279        5.4757063315        8.6614275585
  H        11.9756882682        9.0881315199       11.8909352022
  H        11.8078296066       11.1730887987        9.3735847602
  C        14.0346409820       10.3074301076        5.1503389498
  H        20.0103518816        9.2290572226        6.9039427150
  H         8.5470040341        6.7914606996        7.4009565881
  H        14.4838402039       10.0196742848        4.2575487793
  H        12.9962253615       10.0122346256        5.1671779200
  H        14.0520854013       11.3179300363        5.2206520261
  H        10.1787772827       10.6168346432       10.6197499503
      57
 i =     1528, time =      764.000, E =      -287.9564407847
  C        16.9421159180       10.2656008755        5.5342433119
  C        16.1279556585        9.9379572640        6.6293744760
  C        16.7193970441        9.4561613830        7.8534218506
  C        18.1600134086        9.3191101438        7.9531419190
  C        18.9382035903        9.5589971616        6.7972285410
  C        18.3281975544       10.0849096080        5.6537711395
  C        15.8741495521        9.0578195681        8.9674990404
  C        14.4794618980        9.3695437192        8.8756648577
  C        13.9533598250       10.1299194419        7.6789154996
  C        14.6524584455        9.5881748986        6.3882389507
  C        13.7260969634        9.1366971792        9.9947556554
  C        12.1413336795        9.1130063995        9.9142240435
  C        11.6618298575       10.1967662775        8.9372215052
  C        12.4127249311       10.1483972605        7.5746966712
  C        11.6916998081        7.6489682464        9.5394990780
  C        10.5977545168        7.6127099168        8.6085436010
  C         9.7906896831        8.6687277501        8.1264098151
  C        10.1155044542       10.1073851025        8.6307474500
  N         9.4009364406       10.5507058638        9.8916087019
  C         8.7640603340       11.9034648670        9.6247251200
  O        11.4670195098        9.4921691512       11.1818589929
  O        12.2289481565        6.6625717489        9.9974857646
  C        10.1994486436        6.2763091135        8.1885785578
  O         8.9718777307        5.9523669554        7.7183335756
  O         9.0000424202        8.6804829944        7.1775489518
  O        14.1957370863        8.7589302267       11.1934957468
  O        14.4648920656        8.1778391468        6.2684337480
  O        16.4055806850        8.6487460579       10.0831913818
  O        18.7223120019        8.7337674858        9.0239499861
  N        11.1205086057        5.3315321734        8.0991680298
  C         8.5119263942        9.5895995799       10.6535089757
  H        16.5396038434       10.6564009758        4.5980571520
  H        18.9807825067       10.2832552620        4.7605721838
  H         9.6980599844       10.7749124779        7.7912686005
  H        15.2002945564        7.8610714368        5.7527241247
  H        14.3455400555       11.1121805186        7.7640095057
  H        12.2168779493       11.1162325885        7.0639195002
  H        11.9482808212        9.3047406092        7.0365371402
  H        17.9442645235        8.5707682309        9.6920281828
  H        15.1815910263        8.6234325001       10.9169708460
  H         8.9692710237        8.6162290049       10.5191781105
  H         8.5830135055        9.9586813403       11.7190553261
  H         7.5167725880        9.6436599521       10.2567448500
  H         9.5515436541       12.6605705566        9.4405133896
  H         8.1542966287       11.7211504686        8.7741110588
  H         8.2153847987       12.2539292597       10.4875140183
  H        10.8917426689        4.3984026501        7.7453345495
  H        11.8926385613        5.4757901153        8.6570567482
  H        11.9783062133        9.0883128236       11.8831957135
  H        11.8073321195       11.1778039269        9.3791269241
  C        14.0328152360       10.3092875083        5.1500806256
  H        20.0141325670        9.2250199752        6.9099938836
  H         8.5357714439        6.7912910065        7.4098055886
  H        14.5035928418       10.0253474067        4.2566715304
  H        12.9948028570       10.0161527313        5.1635507560
  H        14.0603045313       11.3215891709        5.2219507381
  H        10.1741152471       10.6106154056       10.6214627998
      57
 i =     1529, time =      764.500, E =      -287.9613980408
  C        16.9450864469       10.2644481229        5.5326836534
  C        16.1258076357        9.9371098526        6.6299329383
  C        16.7201507914        9.4582510767        7.8520063861
  C        18.1613374018        9.3190683736        7.9555671847
  C        18.9365036916        9.5559654912        6.7940271747
  C        18.3256269735       10.0822054186        5.6546841160
  C        15.8801317454        9.0582728435        8.9692797273
  C        14.4832419464        9.3718830168        8.8737687223
  C        13.9534790749       10.1312394279        7.6754472689
  C        14.6524432354        9.5918311130        6.3923035622
  C        13.7281482677        9.1348927277        9.9927254457
  C        12.1417939082        9.1173896110        9.9127783510
  C        11.6595850321       10.1990860353        8.9357974546
  C        12.4157618076       10.1497109265        7.5745115920
  C        11.6910661165        7.6474615666        9.5396566970
  C        10.5980927760        7.6118337542        8.6036200444
  C         9.7855153348        8.6713145146        8.1243723499
  C        10.1157651975       10.1105224996        8.6300575100
  N         9.4029595669       10.5497716240        9.8922931339
  C         8.7678188602       11.9018518744        9.6268378849
  O        11.4673890726        9.4929849900       11.1835409982
  O        12.2266335021        6.6597098085        9.9975562984
  C        10.2006169026        6.2763396549        8.1892740900
  O         8.9754165493        5.9532671653        7.7197837080
  O         8.9954157296        8.6796787248        7.1808722027
  O        14.1931291684        8.7577887353       11.1931331721
  O        14.4627863618        8.1784381636        6.2698365660
  O        16.4072288753        8.6501241877       10.0820036322
  O        18.7199594257        8.7348220105        9.0245078847
  N        11.1186877137        5.3274622299        8.0978921001
  C         8.5101878232        9.5886890963       10.6524594755
  H        16.5239044445       10.6516922975        4.6059050506
  H        18.9825750733       10.2855845401        4.7511437954
  H         9.6947896664       10.7716056472        7.7888860999
  H        15.2076703894        7.8551700577        5.7518460752
  H        14.3575897475       11.1153976771        7.7717966128
  H        12.2051919569       11.1047211232        7.0703828063
  H        11.9560444683        9.2962081087        7.0321827865
  H        17.9510807746        8.5723282659        9.6773121548
  H        15.1788600714        8.6281095865       10.9287597719
  H         8.9520386028        8.6042915029       10.5134461115
  H         8.5870192684        9.9466497624       11.7260270433
  H         7.5092872214        9.6322908431       10.2515361573
  H         9.5563127136       12.6576183946        9.4326813482
  H         8.1578677336       11.7174225702        8.7669928856
  H         8.2147006864       12.2471928667       10.4891790579
  H        10.8912142282        4.4003426127        7.7397600118
  H        11.9030073931        5.4764217918        8.6568732793
  H        11.9820550158        9.0876266694       11.8776989374
  H        11.8077983757       11.1831230580        9.3856670793
  C        14.0309541434       10.3105468734        5.1501891321
  H        20.0151085550        9.2227929290        6.9146553951
  H         8.5249127836        6.7915492889        7.4186598761
  H        14.5245899785       10.0293720425        4.2522992519
  H        12.9922051771       10.0194302727        5.1587324201
  H        14.0690781525       11.3333380119        5.2241410244
  H        10.1685801430       10.6052166006       10.6212415168
      57
 i =     1530, time =      765.000, E =      -287.9664220871
  C        16.9479777661       10.2633334416        5.5313328777
  C        16.1237988416        9.9359827058        6.6303349589
  C        16.7210004603        9.4603464173        7.8505413633
  C        18.1624422623        9.3188900239        7.9577905141
  C        18.9349912770        9.5528967121        6.7910369624
  C        18.3234260120       10.0795217018        5.6553565080
  C        15.8862350047        9.0589923917        8.9710058629
  C        14.4869236052        9.3741844993        8.8720043521
  C        13.9534992648       10.1320644652        7.6719751166
  C        14.6523838641        9.5958198484        6.3963216324
  C        13.7297072002        9.1330604488        9.9908090702
  C        12.1423917030        9.1218835209        9.9114287012
  C        11.6572859547       10.2014445830        8.9341063406
  C        12.4187196839       10.1510902223        7.5744401356
  C        11.6903035136        7.6464911271        9.5396846038
  C        10.5982511282        7.6106107746        8.5985450810
  C         9.7805934987        8.6743064494        8.1225926556
  C        10.1161269746       10.1135425011        8.6292702580
  N         9.4050483519       10.5489573687        9.8932099070
  C         8.7717808649       11.9002049554        9.6290550130
  O        11.4677985273        9.4937519059       11.1850381219
  O        12.2244706300        6.6567145732        9.9977750021
  C        10.2016155653        6.2763610552        8.1899003681
  O         8.9790815970        5.9542617939        7.7211497911
  O         8.9905784044        8.6786941404        7.1840661986
  O        14.1904619401        8.7566506818       11.1926175135
  O        14.4606807174        8.1790563086        6.2713208620
  O        16.4087843971        8.6514235340       10.0807854039
  O        18.7175829521        8.7359192195        9.0251006322
  N        11.1164928346        5.3232847535        8.0964490242
  C         8.5085379760        9.5879286182       10.6515117706
  H        16.5084426251       10.6466275929        4.6139816420
  H        18.9824141318       10.2873405129        4.7444017919
  H         9.6942086151       10.7665210781        7.7891028516
  H        15.2156786475        7.8485850753        5.7503529262
  H        14.3695842947       11.1215185780        7.7797909074
  H        12.1924570228       11.0924633992        7.0761876243
  H        11.9655775453        9.2886811164        7.0273850909
  H        17.9587772128        8.5739988686        9.6623112387
  H        15.1782349503        8.6322636688       10.9421536119
  H         8.9346854832        8.5918712899       10.5085178813
  H         8.5899381497        9.9330671202       11.7304199803
  H         7.5006049381        9.6209151490       10.2462860964
  H         9.5604961006       12.6535825845        9.4244808455
  H         8.1596931731       11.7145957650        8.7585746821
  H         8.2130364673       12.2403093554       10.4916768631
  H        10.8903716166        4.4024578765        7.7345365347
  H        11.9184745387        5.4773607351        8.6599613887
  H        11.9871071547        9.0859395962       11.8747077103
  H        11.8091377439       11.1886481904        9.3929284434
  C        14.0291235750       10.3112976104        5.1505895188
  H        20.0131452590        9.2224047399        6.9178053800
  H         8.5146960753        6.7919224090        7.4276661668
  H        14.5461735670       10.0320840987        4.2455184294
  H        12.9885151793       10.0221000000        5.1526622217
  H        14.0783217563       11.3518797735        5.2271283019
  H        10.1625519097       10.6006819710       10.6193792185
      57
 i =     1531, time =      765.500, E =      -287.9696826185
  C        16.9507208941       10.2622456610        5.5302277470
  C        16.1219684309        9.9345917844        6.6305722476
  C        16.7219568342        9.4624357535        7.8490454421
  C        18.1633172308        9.3185983943        7.9597491834
  C        18.9336697959        9.5497856911        6.7883060037
  C        18.3216341906       10.0768763801        5.6557278960
  C        15.8924063103        9.0599894038        8.9726531431
  C        14.4904922087        9.3764309707        8.8703937730
  C        13.9534641814       10.1324786164        7.6685510785
  C        14.6522723819        9.6001065931        6.4002474006
  C        13.7307830296        9.1312196808        9.9889848221
  C        12.1431160391        9.1264511569        9.9101805634
  C        11.6549636466       10.2038651118        8.9321781815
  C        12.4215748360       10.1524470942        7.5744926565
  C        11.6894091909        7.6460531202        9.5395723378
  C        10.5982263116        7.6090777078        8.5933659547
  C         9.7759910144        8.6776620851        8.1211029694
  C        10.1165886240       10.1164141523        8.6283976025
  N         9.4071607979       10.5482451019        9.8943295997
  C         8.7758901019       11.8985192205        9.6313129884
  O        11.4682555819        9.4944702564       11.1863480092
  O        12.2224550381        6.6536065767        9.9981388907
  C        10.2024670975        6.2763654120        8.1904222007
  O         8.9828302004        5.9553592520        7.7224313176
  O         8.9855102366        8.6775395492        7.1871026574
  O        14.1877401994        8.7555150301       11.1919602238
  O        14.4586416880        8.1796696309        6.2728405510
  O        16.4102576036        8.6526414226       10.0795544541
  O        18.7152512163        8.7370622331        9.0256874218
  N        11.1140638042        5.3190697287        8.0949447546
  C         8.5069355995        9.5872663012       10.6506464908
  H        16.4934246070       10.6413146499        4.6220405543
  H        18.9800906371       10.2884038655        4.7407307218
  H         9.6962023679       10.7599473777        7.7917469861
  H        15.2232556980        7.8418763857        5.7489915532
  H        14.3810957418       11.1297546916        7.7878003796
  H        12.1787095828       11.0802455957        7.0808578542
  H        11.9769348843        9.2824948769        7.0224675978
  H        17.9664778975        8.5755132224        9.6480398298
  H        15.1796226208        8.6358928551       10.9569525811
  H         8.9173171056        8.5794052542       10.5043892218
  H         8.5917161485        9.9180498082       11.7320998657
  H         7.4913208640        9.6097767990       10.2412777093
  H         9.5640540970       12.6484926858        9.4160881186
  H         8.1602182399       11.7127784738        8.7495995247
  H         8.2105266323       12.2333516756       10.4948598763
  H        10.8890955915        4.4043172792        7.7295170161
  H        11.9371836706        5.4782908515        8.6650747323
  H        11.9934186631        9.0832838294       11.8741995609
  H        11.8112420127       11.1939411940        9.4005848142
  C        14.0274016427       10.3116770503        5.1511996296
  H        20.0083202157        9.2238194133        6.9193444070
  H         8.5054172457        6.7921150888        7.4369215382
  H        14.5675105141       10.0338536778        4.2375512806
  H        12.9839103444       10.0242209262        5.1453193111
  H        14.0878600742       11.3751756885        5.2307363084
  H        10.1565201883       10.5970750692       10.6162809404
      57
 i =     1532, time =      766.000, E =      -287.9703152295
  C        16.9532724184       10.2611660252        5.5293925427
  C        16.1203393939        9.9329426478        6.6306400217
  C        16.7230366290        9.4645231585        7.8475258593
  C        18.1639603686        9.3182131340        7.9613984212
  C        18.9325153368        9.5466105948        6.7858544719
  C        18.3202628294       10.0742627406        5.6557611207
  C        15.8986372260        9.0612825170        8.9742099891
  C        14.4939600305        9.3786233455        8.8689460842
  C        13.9534199146       10.1325808010        7.6652040613
  C        14.6521008325        9.6046878016        6.4040650791
  C        13.7313987569        9.1293746658        9.9872179969
  C        12.1439601529        9.1310907466        9.9090296005
  C        11.6526328416       10.2063863828        8.9300306268
  C        12.4243311334       10.1537124864        7.5746808753
  C        11.6883764576        7.6461312632        9.5393109220
  C        10.5980175878        7.6072641439        8.5880916666
  C         9.7717330577        8.6813624602        8.1199172902
  C        10.1171595804       10.1191205279        8.6274578542
  N         9.4092654688       10.5476111136        9.8956240825
  C         8.7801112841       11.8967749761        9.6335693432
  O        11.4687832803        9.4951362197       11.1874952708
  O        12.2205667960        6.6503892499        9.9986446579
  C        10.2032020231        6.2763421631        8.1908105294
  O         8.9866482985        5.9565738526        7.7236378486
  O         8.9801571238        8.6762169964        7.1899817303
  O        14.1849537909        8.7543712260       11.1911673671
  O        14.4567126058        8.1802616543        6.2743667229
  O        16.4116709046        8.6537840420       10.0783205584
  O        18.7130214479        8.7382648086        9.0262264216
  N        11.1115324402        5.3148551752        8.0934780074
  C         8.5053239526        9.5866391489       10.6498244088
  H        16.4789322281       10.6358166192        4.6299104408
  H        18.9755300257       10.2887102129        4.7402806630
  H         9.7005839338       10.7522387863        7.7965181472
  H        15.2295109148        7.8355096718        5.7484087484
  H        14.3917479727       11.1392709623        7.7956740421
  H        12.1638806476       11.0687306046        7.0839743259
  H        11.9901901428        9.2778402830        7.0176714573
  H        17.9732441021        8.5765888689        9.6354721683
  H        15.1828145995        8.6390503047       10.9730489417
  H         8.8999111621        8.5672473177       10.5010157877
  H         8.5923387779        9.9016662370       11.7311192043
  H         7.4819811411        9.5990351356       10.2367496461
  H         9.5670277423       12.6423958343        9.4076071338
  H         8.1599156707       11.7120546977        8.7407744841
  H         8.2073372921       12.2263205289       10.4985425958
  H        10.8872518315        4.4055020197        7.7245064101
  H        11.9572639016        5.4788994946        8.6709636744
  H        12.0008003734        9.0798265428       11.8758690833
  H        11.8140107571       11.1986226284        9.4083630547
  C        14.0258513483       10.3118468021        5.1519455497
  H        20.0008794769        9.2269449956        6.9192248412
  H         8.4972729148        6.7918764950        7.4465691947
  H        14.5879279741       10.0350590006        4.2295243802
  H        12.9786107186       10.0259003195        5.1366492700
  H        14.0975418014       11.4010868778        5.2347793526
  H        10.1509925514       10.5944295438       10.6124142298
      57
 i =     1533, time =      766.500, E =      -287.9685124402
  C        16.9555721043       10.2600851778        5.5288555907
  C        16.1189465615        9.9310518492        6.6305333934
  C        16.7242473000        9.4665960849        7.8460015693
  C        18.1643648452        9.3177542743        7.9626823381
  C        18.9314968839        9.5433813467        6.7837157561
  C        18.3193226996       10.0716901683        5.6554369660
  C        15.9048683808        9.0628826889        8.9756507695
  C        14.4973115454        9.3807459832        8.8676821060
  C        13.9534118061       10.1324699215        7.6619917825
  C        14.6518632798        9.6095251036        6.4077283217
  C        13.7315741447        9.1275431736        9.9854895466
  C        12.1449100878        9.1357646963        9.9079809325
  C        11.6503276174       10.2090227931        8.9276976577
  C        12.4269743777       10.1548227669        7.5750140789
  C        11.6872089398        7.6467035796        9.5388947338
  C        10.5976265757        7.6052159545        8.5827746661
  C         9.7678741138        8.6853590836        8.1190533713
  C        10.1178525997       10.1216144769        8.6264896282
  N         9.4113111795       10.5470373105        9.8970514695
  C         8.7843710509       11.8949650164        9.6357720002
  O        11.4694107497        9.4957325988       11.1885077381
  O        12.2188012063        6.6470970385        9.9992828792
  C        10.2038480380        6.2762778942        8.1910332704
  O         8.9904930475        5.9579066469        7.7247699859
  O         8.9745090623        8.6747381004        7.1926855752
  O        14.1821201929        8.7532173265       11.1902500277
  O        14.4549399570        8.1808163849        6.2758673251
  O        16.4130364429        8.6548474028       10.0771047069
  O        18.7109704225        8.7395323278        9.0266711046
  N        11.1090383482        5.3107044847        8.0921483323
  C         8.5036591773        9.5859862747       10.6490019053
  H        16.4651610279       10.6302302890        4.6373800453
  H        18.9688254995       10.2882346480        4.7430248809
  H         9.7070605355       10.7439167430        7.8029417534
  H        15.2336901322        7.8299202115        5.7491198483
  H        14.4010806975       11.1491566184        7.8031896350
  H        12.1480309914       11.0585682023        7.0851449658
  H        12.0052579198        9.2748493152        7.0132241972
  H        17.9780527910        8.5769311948        9.6256676188
  H        15.1874606482        8.6417843061       10.9901990865
  H         8.8825940291        8.5558316509       10.4983726504
  H         8.5918047172        9.8841645662       11.7276912699
  H         7.4731751835        9.5889355213       10.2329536378
  H         9.5694809250       12.6354319727        9.3991977322
  H         8.1592339173       11.7124977056        8.7328431350
  H         8.2036962021       12.2192579712       10.5024677792
  H        10.8847306765        4.4056478235        7.7193699136
  H        11.9768148509        5.4789087090        8.6764753155
  H        12.0088547047        9.0758828443       11.8791913799
  H        11.8173229003       11.2023201476        9.4159394330
  C        14.0245409379       10.3119618372        5.1527576725
  H        19.9913130348        9.2316124482        6.9174305925
  H         8.4904815364        6.7910264056        7.4566448049
  H        14.6066490786       10.0360258423        4.2224949513
  H        12.9729403984       10.0272534963        5.1266814727
  H        14.1071119118       11.4273456923        5.2390372295
  H        10.1465550025       10.5927980957       10.6083261644
      57
 i =     1534, time =      767.000, E =      -287.9652504489
  C        16.9575647034       10.2589954799        5.5286388076
  C        16.1178213554        9.9289382886        6.6302497408
  C        16.7255928450        9.4686408870        7.8444922655
  C        18.1645272381        9.3172391859        7.9635530310
  C        18.9305667995        9.5401171595        6.7819135680
  C        18.3188084975       10.0691644520        5.6547589422
  C        15.9110354518        9.0647985716        8.9769489501
  C        14.5005301696        9.3827836343        8.8666212841
  C        13.9534807283       10.1322422192        7.6589737527
  C        14.6515550981        9.6145748463        6.4111898717
  C        13.7313349171        9.1257431428        9.9837826942
  C        12.1459498685        9.1404332847        9.9070392049
  C        11.6480838888       10.2117797034        8.9252152871
  C        12.4294915271       10.1557372176        7.5754956030
  C        11.6859155187        7.6477365948        9.5383221351
  C        10.5970579060        7.6029846529        8.5774721348
  C         9.7644597774        8.6895975923        8.1185173912
  C        10.1186860277       10.1238415722        8.6255449911
  N         9.4132462593       10.5465060599        9.8985672619
  C         8.7885921188       11.8930834353        9.6378784835
  O        11.4701717578        9.4962378503       11.1894206895
  O        12.2171529815        6.6437722171       10.0000401480
  C        10.2044340081        6.2761579330        8.1910604872
  O         8.9943217021        5.9593524895        7.7258291219
  O         8.9685650094        8.6731158172        7.1952036208
  O        14.1792639177        8.7520521339       11.1892214435
  O        14.4533553754        8.1813243848        6.2773197502
  O        16.4143670887        8.6558266046       10.0759296301
  O        18.7091651755        8.7408679035        9.0269830182
  N        11.1066988177        5.3066692618        8.0910355684
  C         8.5019019585        9.5852475392       10.6481267080
  H        16.4523102712       10.6246446572        4.6442661641
  H        18.9602304352       10.2870052398        4.7487156467
  H         9.7152429514       10.7356146010        7.8103872352
  H        15.2352784185        7.8254389255        5.7514704467
  H        14.4086766509       11.1585632826        7.8101273121
  H        12.1312809070       11.0502217865        7.0840922166
  H        12.0219704976        9.2735372205        7.0092967826
  H        17.9800254888        8.5762914795        9.6195075832
  H        15.1930924281        8.6441606078       11.0081221413
  H         8.8655158619        8.5455489293       10.4964170445
  H         8.5901447106        9.8658599819       11.7222104145
  H         7.4654231330        9.5797205731       10.2300978299
  H         9.5715232960       12.6277943961        9.3910119909
  H         8.1585705545       11.7141412494        8.7264638924
  H         8.1998629913       12.2122037497       10.5063503222
  H        10.8814566786        4.4045120452        7.7140197609
  H        11.9942218755        5.4781086381        8.6806898393
  H        12.0170852854        9.0718451891       11.8835059423
  H        11.8210538655       11.2047368931        9.4230105914
  C        14.0235258194       10.3121576996        5.1535774605
  H        19.9803246918        9.2375818544        6.9139990978
  H         8.4851992455        6.7894712850        7.4671398841
  H        14.6229973606       10.0370235766        4.2173332103
  H        12.9672780368       10.0284116417        5.1154848841
  H        14.1163047794       11.4519481990        5.2433022154
  H        10.1437734337       10.5922151213       10.6045750098
      57
 i =     1535, time =      767.500, E =      -287.9616650633
  C        16.9592164557       10.2578821272        5.5287561261
  C        16.1169824365        9.9266050698        6.6297859972
  C        16.7270845968        9.4706597317        7.8430056558
  C        18.1644485246        9.3166773795        7.9639788399
  C        18.9296551247        9.5368192267        6.7804470742
  C        18.3186948791       10.0666668981        5.6537477573
  C        15.9171206169        9.0670528340        8.9780871758
  C        14.5036246716        9.3847379899        8.8657731063
  C        13.9536615397       10.1319840114        7.6561852837
  C        14.6511707465        9.6198307949        6.4144303417
  C        13.7307090083        9.1239779601        9.9820696054
  C        12.1470702923        9.1450929092        9.9062008082
  C        11.6459204748       10.2146751013        8.9225996804
  C        12.4318885740       10.1564504591        7.5761244525
  C        11.6844992660        7.6491955664        9.5375905549
  C        10.5963141581        7.6006078211        8.5722012935
  C         9.7614988323        8.6940533387        8.1183008794
  C        10.1196893686       10.1257596658        8.6246797413
  N         9.4150392940       10.5459963835        9.9001419517
  C         8.7927319732       11.8911104854        9.6398740988
  O        11.4711067465        9.4966336001       11.1902780629
  O        12.2156026173        6.6404366331       10.0009057585
  C        10.2049946487        6.2759661635        8.1908652518
  O         8.9981243923        5.9609099717        7.7268256104
  O         8.9622839293        8.6713509106        7.1975523804
  O        14.1763917122        8.7508654410       11.1880875933
  O        14.4519619101        8.1817876935        6.2787235006
  O        16.4156870745        8.6567237351       10.0748097855
  O        18.7076369827        8.7422809435        9.0271435337
  N        11.1045844848        5.3027527523        8.0901879278
  C         8.5000057968        9.5843609536       10.6471328982
  H        16.4404804055       10.6190926930        4.6504744389
  H        18.9500845631       10.2850940625        4.7569333609
  H         9.7247324820       10.7279849395        7.8181564127
  H        15.2340341466        7.8222408852        5.7556442232
  H        14.4142466325       11.1668358148        7.8163376488
  H        12.1136946308       11.0438429523        7.0806768440
  H        12.0402214258        9.2737936915        7.0059678418
  H        17.9786363221        8.5745106512        9.6174886873
  H        15.1991961732        8.6462745437       11.0266519100
  H         8.8487128781        8.5366403013       10.4950717784
  H         8.5874036502        9.8469680481       11.7151889621
  H         7.4590799456        9.5715509830       10.2283126510
  H         9.5733170078       12.6196558307        9.3831258938
  H         8.1582429809       11.7169909073        8.7221217877
  H         8.1960802043       12.2051449274       10.5099340568
  H        10.8773747056        4.4020092387        7.7083940539
  H        12.0083632600        5.4763507502        8.6829699832
  H        12.0250361235        9.0680932192       11.8881514826
  H        11.8251116841       11.2056865113        9.4293626235
  C        14.0228386954       10.3125448783        5.1543654333
  H        19.9687183379        9.2446033124        6.9089888767
  H         8.4814641875        6.7872064119        7.4780854931
  H        14.6365534201       10.0382651545        4.2146573283
  H        12.9619850588       10.0295202117        5.1030747523
  H        14.1249386262       11.4734554279        5.2474263258
  H        10.1431050000       10.5926875736       10.6016327652
      57
 i =     1536, time =      768.000, E =      -287.9587546417
  C        16.9604648352       10.2567552985        5.5292128140
  C        16.1164620291        9.9241053642        6.6291503974
  C        16.7286991897        9.4726119833        7.8415806039
  C        18.1641341814        9.3160859035        7.9639293631
  C        18.9287002532        9.5335647296        6.7793365621
  C        18.3189433083       10.0642269757        5.6524676188
  C        15.9229770011        9.0696191028        8.9790240371
  C        14.5065381502        9.3865702923        8.8651634827
  C        13.9539775922       10.1317762698        7.6537191212
  C        14.6507142023        9.6251729453        6.4173628612
  C        13.7297401459        9.1222881355        9.9803606710
  C        12.1482377005        9.1496409580        9.9054786876
  C        11.6439020913       10.2176563377        8.9199210711
  C        12.4341179104       10.1569707542        7.5768773700
  C        11.6829971703        7.6510075406        9.5367161758
  C        10.5954158464        7.5981760277        8.5670912942
  C         9.7590524404        8.6986045397        8.1183897415
  C        10.1208733383       10.1272838973        8.6239742721
  N         9.4166305524       10.5454993913        9.9017206446
  C         8.7966654006       11.8890700381        9.6417125242
  O        11.4722330548        9.4968953918       11.1911018228
  O        12.2141620570        6.6371866623       10.0018483245
  C        10.2055521225        6.2756910434        8.1904279474
  O         9.0018151701        5.9625369514        7.7277488704
  O         8.9557648115        8.6694809427        7.1997056876
  O        14.1735734677        8.7496723511       11.1868795647
  O        14.4507764052        8.1822062331        6.2800587454
  O        16.4169933561        8.6575212991       10.0737833580
  O        18.7064201981        8.7437449465        9.0271536087
  N        11.1027834735        5.2990236193        8.0896496855
  C         8.4979726517        9.5832901141       10.6459721233
  H        16.4300218389       10.6137123312        4.6558136470
  H        18.9390906613       10.2826680521        4.7668734940
  H         9.7348859449       10.7218831241        7.8253117484
  H        15.2299981041        7.8204462472        5.7615621227
  H        14.4174648748       11.1732903284        7.8215644403
  H        12.0957970288       11.0394571201        7.0749911290
  H        12.0594549582        9.2753963187        7.0033250942
  H        17.9738416918        8.5715979296        9.6197187402
  H        15.2050848911        8.6481793692       11.0452101608
  H         8.8325996532        8.5294511073       10.4942687192
  H         8.5837077370        9.8281307476       11.7074188330
  H         7.4545119350        9.5647467726       10.2277042712
  H         9.5750094879       12.6113858539        9.3757707221
  H         8.1584889432       11.7209509819        8.7202511474
  H         8.1926669458       12.1982264185       10.5129091620
  H        10.8725682474        4.3982868300        7.7026283021
  H        12.0181653246        5.4735770769        8.6828519672
  H        12.0321218092        9.0650547598       11.8924197821
  H        11.8293255641       11.2050617155        9.4346889124
  C        14.0225124071       10.3131990899        5.1550777209
  H        19.9576823402        9.2522394687        6.9026058406
  H         8.4793161903        6.7843738413        7.4892427651
  H        14.6467519134       10.0398732733        4.2149316781
  H        12.9575352260       10.0306962257        5.0897618802
  H        14.1326721870       11.4903498041        5.2512042201
  H        10.1448735224       10.5941845595       10.5999168242
      57
 i =     1537, time =      768.500, E =      -287.9569931803
  C        16.9613020746       10.2555898923        5.5300171607
  C        16.1162651224        9.9214137105        6.6283346452
  C        16.7304603436        9.4745222000        7.8402074771
  C        18.1635868022        9.3154578402        7.9633926242
  C        18.9276060956        9.5303277346        6.7785505884
  C        18.3195021091       10.0617889408        5.6509662769
  C        15.9286542770        9.0725479303        8.9797530344
  C        14.5093119274        9.3883046872        8.8647926635
  C        13.9544520259       10.1316796649        7.6515789709
  C        14.6501774770        9.6306529156        6.4200036044
  C        13.7284475701        9.1206572701        9.9786128878
  C        12.1494554255        9.1541251625        9.9048587787
  C        11.6420243940       10.2207573565        8.9171608955
  C        12.4362038143       10.1573526011        7.5777453429
  C        11.6814021019        7.6531469950        9.5356920715
  C        10.5943588173        7.5957026378        8.5621001934
  C         9.7570825048        8.7032746867        8.1187579116
  C        10.1222830238       10.1283890621        8.6234823667
  N         9.4180298816       10.5449914877        9.9033122823
  C         8.8004074985       11.8869225839        9.6434198006
  O        11.4735954503        9.4970141710       11.1919341048
  O        12.2127926658        6.6340134592       10.0028643586
  C        10.2061452355        6.2753151354        8.1897230525
  O         9.0054353199        5.9642373461        7.7286194029
  O         8.9489052086        8.6674825769        7.2017180908
  O        14.1707862929        8.7484495638       11.1855914104
  O        14.4497569771        8.1826023984        6.2813609427
  O        16.4183257967        8.6582292299       10.0728525452
  O        18.7054724395        8.7452739150        9.0270409173
  N        11.1012943015        5.2954096414        8.0894226149
  C         8.4957503848        9.5819767095       10.6445614808
  H        16.4209150352       10.6084505914        4.6603146136
  H        18.9277432432       10.2798764901        4.7778302806
  H         9.7453835491       10.7179128976        7.8311694495
  H        15.2233910670        7.8199624758        5.7691317308
  H        14.4182391847       11.1776462848        7.8257706536
  H        12.0776240120       11.0366757155        7.0671314330
  H        12.0796741433        9.2780561296        7.0012985618
  H        17.9659873885        8.5676316562        9.6258508015
  H        15.2102608192        8.6499908203       11.0638182808
  H         8.8170756980        8.5239655300       10.4938852287
  H         8.5790956474        9.8093820335       11.6995362015
  H         7.4517693103        9.5593645595       10.2282727441
  H         9.5768135231       12.6030946895        9.3689177296
  H         8.1594502814       11.7259981688        8.7210286276
  H         8.1898035976       12.1913785753       10.5151182943
  H        10.8670276035        4.3935558980        7.6967472412
  H        12.0232719668        5.4696971901        8.6800997178
  H        12.0380899197        9.0629772371       11.8958624982
  H        11.8336709482       11.2028655299        9.4389231832
  C        14.0225497677       10.3141886553        5.1557073059
  H        19.9480924558        9.2602795882        6.8949002165
  H         8.4786183525        6.7811319358        7.5006999682
  H        14.6535674493       10.0419548211        4.2183729911
  H        12.9542141186       10.0320800931        5.0754651502
  H        14.1394628541       11.5021011920        5.2545899185
  H        10.1492125472       10.5966752035       10.5995936419
      57
 i =     1538, time =      769.000, E =      -287.9565561304
  C        16.9616988621       10.2543902508        5.5311583179
  C        16.1164030349        9.9185683707        6.6273487459
  C        16.7323473437        9.4763667124        7.8389110457
  C        18.1628210117        9.3147964052        7.9623719943
  C        18.9263059112        9.5271645988        6.7780760670
  C        18.3202982551       10.0593540336        5.6493427078
  C        15.9340595269        9.0758217698        8.9802473685
  C        14.5119153974        9.3899210813        8.8646729385
  C        13.9550913112       10.1317469932        7.6498248079
  C        14.6495661020        9.6361860786        6.4222994177
  C        13.7268775563        9.1191105987        9.9768283835
  C        12.1506972950        9.1584800833        9.9043430644
  C        11.6403319488       10.2239280942        8.9143652232
  C        12.4381123608       10.1576577415        7.5786937887
  C        11.6797483700        7.6555361692        9.5345374098
  C        10.5931641634        7.5932625496        8.5573105844
  C         9.7555986683        8.7079712251        8.1193665600
  C        10.1239270679       10.1290239427        8.6232654555
  N         9.4192243896       10.5444635286        9.9049005227
  C         8.8038868090       11.8846828439        9.6449849309
  O        11.4752016832        9.4969809229       11.1927874296
  O        12.2114896496        6.6309907291       10.0039254764
  C        10.2067970756        6.2748297818        8.1887420096
  O         9.0089390646        5.9659697251        7.7294340603
  O         8.9417752217        8.6653801961        7.2035964847
  O        14.1680758619        8.7472042160       11.1842487049
  O        14.4488746651        8.1829962771        6.2826423615
  O        16.4196913848        8.6588380149       10.0720426852
  O        18.7047556363        8.7468398804        9.0268512993
  N        11.1001363743        5.2919183453        8.0895037315
  C         8.4933497460        9.5804026291       10.6428538353
  H        16.4133849900       10.6033781637        4.6639067676
  H        18.9169272759       10.2769787821        4.7886756134
  H         9.7557003756       10.7167200351        7.8349771742
  H        15.2148032562        7.8206071644        5.7779358916
  H        14.4164976725       11.1796325103        7.8288293441
  H        12.0597401323       11.0350372571        7.0574700454
  H        12.1003570272        9.2813551366        6.9998254572
  H        17.9559219886        8.5628923507        9.6351058529
  H        15.2141089416        8.6517692725       11.0820328484
  H         8.8024599195        8.5202346623       10.4937979351
  H         8.5737142854        9.7912183849       11.6923988293
  H         7.4508657247        9.5556029268       10.2299595449
  H         9.5788917622       12.5950917763        9.3627123943
  H         8.1611646843       11.7319693544        8.7245079028
  H         8.1877216773       12.1847206837       10.5163928510
  H        10.8609132906        4.3882586789        7.6909853067
  H        12.0233922709        5.4647209116        8.6746466100
  H        12.0426272048        9.0620915591       11.8980728100
  H        11.8380302604       11.1992288019        9.4419242731
  C        14.0229481217       10.3155440982        5.1562414864
  H        19.9410469448        9.2683372121        6.8861043400
  H         8.4792047577        6.7778032081        7.5122384127
  H        14.6568874464       10.0445156447        4.2249782695
  H        12.9523631809       10.0337619532        5.0604646838
  H        14.1451118389       11.5080979708        5.2574720487
  H        10.1559658598       10.6000513915       10.6006681144
      57
 i =     1539, time =      769.500, E =      -287.9574118588
  C        16.9616438766       10.2531515772        5.5326250312
  C        16.1168780926        9.9155846458        6.6261978199
  C        16.7343508925        9.4781396864        7.8377021548
  C        18.1618512435        9.3140944879        7.9608806994
  C        18.9247409181        9.5241004407        6.7778852242
  C        18.3212529522       10.0568995217        5.6476948765
  C        15.9391555740        9.0794442686        8.9804917736
  C        14.5143432770        9.3914164528        8.8648100675
  C        13.9558973601       10.1320163043        7.6484910654
  C        14.6488830480        9.6417344983        6.4242253630
  C        13.7250665962        9.1176581154        9.9749961915
  C        12.1519481508        9.1626807133        9.9039259462
  C        11.6388502881       10.2271371292        8.9115527239
  C        12.4398268627       10.1579627863        7.5796918383
  C        11.6780591978        7.6581116445        9.5332654959
  C        10.5918462787        7.5909083892        8.5527562775
  C         9.7545805306        8.7126418346        8.1201714231
  C        10.1258156059       10.1291661230        8.6233598814
  N         9.4202302033       10.5439040829        9.9064965497
  C         8.8070792192       11.8823508014        9.6464196119
  O        11.4770617531        9.4967949999       11.1936706295
  O        12.2102340558        6.6281643954       10.0050119071
  C        10.2075328690        6.2742259417        8.1874768484
  O         9.0123173485        5.9677042924        7.7301960865
  O         8.9343930730        8.6631828235        7.2053690523
  O        14.1654591959        8.7459332008       11.1828667419
  O        14.4480758556        8.1834192160        6.2839361925
  O        16.4211077909        8.6593454022       10.0713672110
  O        18.7042080042        8.7484257613        9.0266386415
  N        11.0992932782        5.2885160089        8.0898721588
  C         8.4907744868        9.5785531703       10.6408033972
  H        16.4075527586       10.5985102258        4.6665857662
  H        18.9074856096       10.2742415852        4.7982800885
  H         9.7655107641       10.7187140533        7.8362638635
  H        15.2050204745        7.8220631344        5.7874608335
  H        14.4122759708       11.1791906098        7.8306953791
  H        12.0426008775       11.0339533143        7.0464008788
  H        12.1211380081        9.2848366711        6.9987788366
  H        17.9446310659        8.5577124259        9.6465305086
  H        15.2161269468        8.6535796345       11.0995807618
  H         8.7889421647        8.5181482243       10.4938618310
  H         8.5676769230        9.7739396496       11.6867372753
  H         7.4516390142        9.5535821103       10.2326383063
  H         9.5813983872       12.5875876856        9.3572335533
  H         8.1635794693       11.7387098566        8.7305792365
  H         8.1865807022       12.1783289086       10.5166614627
  H        10.8543739803        4.3828725969        7.6855651745
  H        12.0185891472        5.4586514258        8.6665593332
  H        12.0456073773        9.0625043361       11.8988449532
  H        11.8423396880       11.1943705620        9.4436500125
  C        14.0236927995       10.3172858875        5.1566857423
  H        19.9373656981        9.2761492427        6.8763867910
  H         8.4808352218        6.7747531288        7.5237239749
  H        14.6568317176       10.0475197940        4.2345630032
  H        12.9522168806       10.0358179576        5.0449351812
  H        14.1495198462       11.5081466931        5.2597969687
  H        10.1647831252       10.6041881638       10.6029514296
      57
 i =     1540, time =      770.000, E =      -287.9593667215
  C        16.9611347911       10.2518686212        5.5344019886
  C        16.1176872199        9.9124744686        6.6248875287
  C        16.7364606230        9.4798379665        7.8365886135
  C        18.1606940459        9.3133399928        7.9589415782
  C        18.9228790454        9.5211516299        6.7779459113
  C        18.3222859111       10.0544002562        5.6461199824
  C        15.9439162540        9.0834192833        8.9804768023
  C        14.5165930275        9.3927907515        8.8652076186
  C        13.9568652476       10.1325122904        7.6476050117
  C        14.6481323496        9.6472650730        6.4257624888
  C        13.7230489486        9.1163076860        9.9731057209
  C        12.1531949707        9.1667069965        9.9035996910
  C        11.6376013267       10.2303491039        8.9087356372
  C        12.4413322650       10.1583465296        7.5807086014
  C        11.6763574940        7.6608112021        9.5318903347
  C        10.5904198368        7.5886884891        8.5484613000
  C         9.7539977092        8.7172387149        8.1211236712
  C        10.1279473992       10.1288161224        8.6237753757
  N         9.4210775132       10.5433032395        9.9081239853
  C         8.8099792309       11.8799278870        9.6477429549
  O        11.4791787571        9.4964624007       11.1945825591
  O        12.2090043375        6.6255767979       10.0061052089
  C        10.2083749921        6.2734972961        8.1859241581
  O         9.0155689433        5.9694103079        7.7309073764
  O         8.9267763164        8.6608996993        7.2070687778
  O        14.1629452390        8.7446325142       11.1814590416
  O        14.4472939065        8.1839094166        6.2852842891
  O        16.4225926462        8.6597507153       10.0708346148
  O        18.7037645077        8.7500165209        9.0264558154
  N        11.0987265665        5.2851612999        8.0904946487
  C         8.4880380831        9.5764266239       10.6383813510
  H        16.4035110516       10.5938509990        4.6683662085
  H        18.9002247791       10.2719308110        4.8055450359
  H         9.7746455663       10.7240483594        7.8348692362
  H        15.1950158073        7.8239101760        5.7970790241
  H        14.4056920431       11.1764254904        7.8313674902
  H        12.0266571369       11.0328176150        7.0343438069
  H        12.1416688284        9.2880206859        6.9980039554
  H        17.9330959262        8.5524519955        9.6591279962
  H        15.2159028595        8.6554741671       11.1162206987
  H         8.7767006720        8.5174950751       10.4939194962
  H         8.5610851092        9.7577768835       11.6831299600
  H         7.4537901522        9.5533949989       10.2361221109
  H         9.5844512027       12.5807451914        9.3525551732
  H         8.1665511728       11.7460463362        8.7389861113
  H         8.1864885919       12.1722906302       10.5159333655
  H        10.8475701230        4.3778771884        7.6807156043
  H        12.0092200351        5.4515092377        8.6560462111
  H        12.0470425211        9.0642169607       11.8981481358
  H        11.8465571612       11.1885965486        9.4441164955
  C        14.0247600453       10.3194211039        5.1570587618
  H        19.9375473898        9.2835440330        6.8658908355
  H         8.4832314199        6.7723844585        7.5350292461
  H        14.6536807343       10.0508756018        4.2467536003
  H        12.9539227468       10.0382979583        5.0290475098
  H        14.1526281378       11.5023259249        5.2615384995
  H        10.1751409087       10.6089348817       10.6061092110
      57
 i =     1541, time =      770.500, E =      -287.9620178260
  C        16.9601793585       10.2505400242        5.5364645088
  C        16.1188195404        9.9092568735        6.6234284580
  C        16.7386580361        9.4814551721        7.8355788935
  C        18.1593713127        9.3125191540        7.9565920998
  C        18.9207292044        9.5183344747        6.7782229804
  C        18.3233208636       10.0518408059        5.6447066534
  C        15.9483100039        9.0877369855        8.9801997267
  C        14.5186566692        9.3940421307        8.8658656900
  C        13.9579804977       10.1332445057        7.6471897499
  C        14.6473214683        9.6527309317        6.4268923448
  C        13.7208630925        9.1150697813        9.9711533691
  C        12.1544226629        9.1705297902        9.9033560700
  C        11.6366077177       10.2335148352        8.9059297279
  C        12.4426111250       10.1588804606        7.5817110439
  C        11.6746709991        7.6635665307        9.5304306567
  C        10.5889047404        7.5866544188        8.5444548044
  C         9.7538138927        8.7217030778        8.1221687253
  C        10.1303024681       10.1280003881        8.6244909627
  N         9.4218027141       10.5426545186        9.9098086481
  C         8.8125903393       11.8774260547        9.6489756247
  O        11.4815421683        9.4959964417       11.1955090688
  O        12.2077812421        6.6232748069       10.0071850275
  C        10.2093414877        6.2726412753        8.1840903335
  O         9.0186863447        5.9710544076        7.7315652104
  O         8.9189652002        8.6585479233        7.2087282538
  O        14.1605426642        8.7433017798       11.1800416382
  O        14.4464570600        8.1845075829        6.2867288909
  O        16.4241579919        8.6600536874       10.0704497421
  O        18.7033668692        8.7515956318        9.0263486852
  N        11.0983770678        5.2818205829        8.0913246034
  C         8.4851725703        9.5740407812       10.6355897384
  H        16.4013363358       10.5894121756        4.6692691957
  H        18.8958374476       10.2702814090        4.8095251939
  H         9.7830687745       10.7325772979        7.8309780272
  H        15.1858968023        7.8256595590        5.8060743483
  H        14.3969619982       11.1716099082        7.8308854445
  H        12.0123770392       11.0310723375        7.0217481822
  H        12.1615593384        9.2904298432        6.9973441481
  H        17.9222013857        8.5474763590        9.6719321156
  H        15.2131316301        8.6574845807       11.1316957039
  H         8.7659397042        8.5179782649       10.4938052104
  H         8.5540451728        9.7429383406       11.6819394711
  H         7.4568892086        9.5551102461       10.2401589167
  H         9.5881098488       12.5746922058        9.3487674092
  H         8.1698412086       11.7537674213        8.7493083616
  H         8.1875006925       12.1667238251       10.5143012199
  H        10.8406847597        4.3737289662        7.6766693947
  H        11.9959795473        5.4433594131        8.6435000359
  H        12.0470729148        9.0671246571       11.8961222524
  H        11.8506475595       11.1823042173        9.4433919503
  C        14.0261140747       10.3219370412        5.1573915178
  H        19.9416829455        9.2904291430        6.8547655658
  H         8.4860955977        6.7711125891        7.5460029981
  H        14.6478854182       10.0544228891        4.2609478260
  H        12.9575308457       10.0412160829        5.0130211211
  H        14.1544074482       11.4909959632        5.2626916794
  H        10.1863780788       10.6141054971       10.6097152992
      57
 i =     1542, time =      771.000, E =      -287.9646990777
  C        16.9588005314       10.2491701606        5.5387741312
  C        16.1202522962        9.9059621471        6.6218392236
  C        16.7409138663        9.4829806951        7.8346821920
  C        18.1579126717        9.3116187497        7.9538887826
  C        18.9183485025        9.5156669872        6.7786767681
  C        18.3242943837       10.0492224470        5.6435208211
  C        15.9522986379        9.0923658295        8.9796685885
  C        14.5205201386        9.3951667895        8.8667779497
  C        13.9592168510       10.1342037795        7.6472601082
  C        14.6464625101        9.6580664890        6.4275996407
  C        13.7185548450        9.1139577728        9.9691450261
  C        12.1556132449        9.1741086327        9.9031861576
  C        11.6358912193       10.2365700109        8.9031574230
  C        12.4436451493       10.1596198532        7.5826633254
  C        11.6730330654        7.6663014018        9.5289113864
  C        10.5873284880        7.5848606099        8.5407724374
  C         9.7539847159        8.7259622805        8.1232464845
  C        10.1328397292       10.1267744322        8.6254541075
  N         9.4224437276       10.5419554579        9.9115713732
  C         8.8149246761       11.8748710095        9.6501382076
  O        11.4841236136        9.4954190028       11.1964213223
  O        12.2065497963        6.6213097480       10.0082283018
  C        10.2104423749        6.2716618604        8.1819958922
  O         9.0216528785        5.9726018917        7.7321614187
  O         8.9110325220        8.6561538857        7.2103772344
  O        14.1582600000        8.7419460534       11.1786346442
  O        14.4454981608        8.1852510365        6.2883045285
  O        16.4258070385        8.6602554691       10.0702123223
  O        18.7029678098        8.7531446896        9.0263521388
  N        11.0981615224        5.2784742199        8.0922992325
  C         8.4822312486        9.5714359325       10.6324704132
  H        16.4010702232       10.5852180426        4.6693229726
  H        18.8947712260       10.2694497310        4.8096164224
  H         9.7908561598       10.7438356040        7.8251180192
  H        15.1787676307        7.8268209599        5.8137286583
  H        14.3864251065       11.1652105509        7.8293413399
  H        12.0002197573       11.0282593274        7.0090810013
  H        12.1803809196        9.2916369057        6.9966682902
  H        17.9126814416        8.5431316041        9.6840573601
  H        15.2076667560        8.6596176558       11.1457356687
  H         8.7568810749        8.5192250354       10.4933524519
  H         8.5466760628        9.7296113689       11.6832419751
  H         7.4603872273        9.5587554633       10.2444346690
  H         9.5923614729       12.5695169540        9.3459738292
  H         8.1731179887       11.7616197178        8.7609509957
  H         8.1896074307       12.1617768856       10.5119496948
  H        10.8339147676        4.3708036223        7.6736333900
  H        11.9799939162        5.4343443123        8.6295639294
  H        12.0459761119        9.0710064942       11.8930865862
  H        11.8545792029       11.1759762793        9.4416025577
  C        14.0277034790       10.3247937673        5.1577274916
  H        19.9493886503        9.2967846064        6.8431878751
  H         8.4891423869        6.7713073508        7.5564721355
  H        14.6400971708       10.0579254991        4.2762847769
  H        12.9629664523       10.0445424252        4.9971372133
  H        14.1548710894       11.4748812120        5.2632794131
  H        10.1977494470       10.6194796799       10.6133079839
      57
 i =     1543, time =      771.500, E =      -287.9665888859
  C        16.9570195035       10.2477510622        5.5413090134
  C        16.1219689799        9.9025878935        6.6201258407
  C        16.7432184924        9.4844205600        7.8338956162
  C        18.1563356775        9.3106155898        7.9508703082
  C        18.9158064432        9.5131341190        6.7792686874
  C        18.3251768515       10.0465314296        5.6425780424
  C        15.9558924370        9.0973127499        8.9788971347
  C        14.5221888841        9.3961747234        8.8679425717
  C        13.9605529869       10.1353738529        7.6478210588
  C        14.6455606953        9.6632602649        6.4278838373
  C        13.7161463641        9.1129723217        9.9670697796
  C        12.1567621023        9.1774409990        9.9030782437
  C        11.6354617702       10.2394790199        8.9004113963
  C        12.4444307919       10.1606071319        7.5835395047
  C        11.6714593969        7.6689702939        9.5273426528
  C        10.5857050941        7.5833382217        8.5374053932
  C         9.7544612822        8.7299883701        8.1243082896
  C        10.1355342096       10.1252025202        8.6266007927
  N         9.4230443092       10.5411982205        9.9134471009
  C         8.8170337547       11.8722674176        9.6512655083
  O        11.4869117134        9.4947521696       11.1972912631
  O        12.2052838357        6.6197084784       10.0092236063
  C        10.2116936082        6.2705568793        8.1796484637
  O         9.0244798059        5.9740398661        7.7326903369
  O         8.9029740944        8.6537192298        7.2120638910
  O        14.1560734973        8.7405579458       11.1772427059
  O        14.4443535314        8.1861769891        6.2900510220
  O        16.4275552576        8.6603620134       10.0701129503
  O        18.7025274624        8.7546646492        9.0264887391
  N        11.0979684919        5.2750745961        8.0933524035
  C         8.4792468884        9.5686378754       10.6290630571
  H        16.4027049915       10.5812497981        4.6685637835
  H        18.8971180389       10.2694644163        4.8056953599
  H         9.7982565560       10.7572424841        7.8179986758
  H        15.1744399150        7.8270119596        5.8195478134
  H        14.3744024592       11.1578018042        7.8268615413
  H        11.9904444168       11.0240155031        6.9966338195
  H        12.1979443328        9.2913293500        6.9958894533
  H        17.9049697721        8.5396669600        9.6948980066
  H        15.1994809304        8.6618827352       11.1582561513
  H         8.7496258159        8.5208307773       10.4923973619
  H         8.5390119767        9.7177831161       11.6868252116
  H         7.4637022394        9.5643589571       10.2486495219
  H         9.5971737599       12.5651945202        9.3442482135
  H         8.1760198428       11.7694228781        8.7733261053
  H         8.1927619017       12.1575550029       10.5091167838
  H        10.8273643197        4.3693144483        7.6717237885
  H        11.9626397707        5.4245781596        8.6149688121
  H        12.0441402807        9.0755870170       11.8894811383
  H        11.8583740912       11.1700668290        9.4389011538
  C        14.0294826445       10.3279581511        5.1581255181
  H        19.9599513291        9.3027269256        6.8312217970
  H         8.4921760407        6.7732401802        7.5663923522
  H        14.6310545526       10.0611226557        4.2918711675
  H        12.9700955060       10.0482459381        4.9815171087
  H        14.1540909270       11.4549017422        5.2633662303
  H        10.2086407096       10.6248854955       10.6164903989
      57
 i =     1544, time =      772.000, E =      -287.9669185225
  C        16.9548891802       10.2462946577        5.5440095333
  C        16.1239250236        9.8991757736        6.6183195108
  C        16.7455297968        9.4857622693        7.8332246331
  C        18.1546794323        9.3094988719        7.9476200822
  C        18.9132302940        9.5107515282        6.7799501738
  C        18.3259527736       10.0438010194        5.6418671217
  C        15.9590587960        9.1025142972        8.9779178401
  C        14.5236458629        9.3970642416        8.8693398337
  C        13.9619444730       10.1367087591        7.6488635870
  C        14.6446340614        9.6682324768        6.4277451594
  C        13.7136898991        9.1121265330        9.9649466820
  C        12.1578507873        9.1804806976        9.9030217571
  C        11.6353326964       10.2421676980        8.8977199707
  C        12.4449570790       10.1618498255        7.5843012513
  C        11.6699849528        7.6714967116        9.5257548232
  C        10.5840718109        7.5821346799        8.5343844687
  C         9.7551863168        8.7337009499        8.1252938348
  C        10.1383224258       10.1233800845        8.6278423498
  N         9.4236355275       10.5403858014        9.9154402011
  C         8.8189518990       11.8696575868        9.6523776012
  O        11.4898528320        9.4940305167       11.1980727040
  O        12.2039756985        6.6185167389       10.0101473360
  C        10.2130914353        6.2693408234        8.1770922619
  O         9.0271374901        5.9753448934        7.7331353378
  O         8.8948898083        8.6512751122        7.2138154245
  O        14.1539786534        8.7391492961       11.1758871818
  O        14.4429969612        8.1872984755        6.2919690389
  O        16.4293910975        8.6603800465       10.0701381625
  O        18.7020221829        8.7561397863        9.0267687401
  N        11.0976663450        5.2716261519        8.0943941955
  C         8.4762957851        9.5657152072       10.6254732056
  H        16.4061784912       10.5775428170        4.6670367057
  H        18.9026039935       10.2702311162        4.7981644905
  H         9.8054576977       10.7719205189        7.8105337441
  H        15.1734082287        7.8260256494        5.8232033744
  H        14.3614362043       11.1502001639        7.8236421854
  H        11.9833677587       11.0181579193        6.9847998877
  H        12.2138811589        9.2893240718        6.9950039639
  H        17.8994358413        8.5373252932        9.7038542662
  H        15.1888272075        8.6642412470       11.1690430336
  H         8.7443444954        8.5223621192       10.4907993684
  H         8.5311789361        9.7075533765       11.6921875644
  H         7.4661935091        9.5718555878       10.2524434258
  H         9.6024004101       12.5617088567        9.3436885350
  H         8.1781094739       11.7768987108        8.7856222131
  H         8.1968327192       12.1542248178       10.5061361779
  H        10.8211878741        4.3693527414        7.6710176878
  H        11.9458852707        5.4143626421        8.6008413367
  H        12.0420652750        9.0804654134       11.8859033106
  H        11.8620124395       11.1651126042        9.4354983873
  C        14.0313763391       10.3313324071        5.1586474224
  H        19.9722575639        9.3083296906        6.8191027465
  H         8.4950473104        6.7770351345        7.5756114582
  H        14.6217293467       10.0636631519        4.3064768851
  H        12.9785970886       10.0522170649        4.9664795345
  H        14.1521969810       11.4325885928        5.2630505650
  H        10.2183612555       10.6300856216       10.6188917557
      57
 i =     1545, time =      772.500, E =      -287.9654122715
  C        16.9524408805       10.2447914466        5.5468528616
  C        16.1260987920        9.8957132641        6.6164262944
  C        16.7478406853        9.4870163657        7.8326603377
  C        18.1529579757        9.3082416643        7.9441755701
  C        18.9107186082        9.5084951030        6.7806800963
  C        18.3266426696       10.0410316991        5.6413293707
  C        15.9618249465        9.1079810952        8.9767590134
  C        14.5248993248        9.3978510936        8.8709662480
  C        13.9633642638       10.1381693988        7.6503827429
  C        14.6436870331        9.6729863593        6.4271917111
  C        13.7111974262        9.1114174033        9.9627652013
  C        12.1588798210        9.1832342275        9.9030051874
  C        11.6355093039       10.2446102143        8.8950689137
  C        12.4452281025       10.1633489340        7.5849228527
  C        11.6686179190        7.6738516542        9.5241520442
  C        10.5824420102        7.5812702562        8.5316834886
  C         9.7561102819        8.7370839300        8.1261631103
  C        10.1411849388       10.1213799992        8.6291085645
  N         9.4242512264       10.5395094495        9.9175775318
  C         8.8207520682       11.8670444680        9.6535099569
  O        11.4929349518        9.4932791459       11.1987291045
  O        12.2026000228        6.6177531441       10.0109927327
  C        10.2146490789        6.2680115675        8.1743388937
  O         9.0296342594        5.9765258503        7.7334843674
  O         8.8867519547        8.6488107442        7.2156870130
  O        14.1519258883        8.7377108300       11.1745653166
  O        14.4414126025        8.1886284061        6.2940677143
  O        16.4313269749        8.6603199080       10.0702684003
  O        18.7014303187        8.7575810437        9.0271961897
  N        11.0971071009        5.2680885840        8.0953471466
  C         8.4734059034        9.5626932476       10.6217639109
  H        16.4114289168       10.5740721512        4.6647718520
  H        18.9107152559       10.2715510625        4.7877564777
  H         9.8127551053       10.7871740303        7.8035279855
  H        15.1756380416        7.8238832555        5.8247531552
  H        14.3479202973       11.1432177299        7.8198666126
  H        11.9790826096       11.0105571541        6.9737048202
  H        12.2281477614        9.2855677739        6.9940779724
  H        17.8961981027        8.5362455777        9.7106298627
  H        15.1760079452        8.6666738501       11.1781089875
  H         8.7410616740        8.5234415896       10.4884180509
  H         8.5231766514        9.6988084056       11.6987182349
  H         7.4673205949        9.5812556708       10.2555444513
  H         9.6079326201       12.5589398589        9.3443644668
  H         8.1789926826       11.7839076754        8.7972178551
  H         8.2017095044       12.1518882953       10.5033351741
  H        10.8153899491        4.3708393999        7.6714933271
  H        11.9316568368        5.4038878793        8.5882082195
  H        12.0402648837        9.0852838658       11.8829452803
  H        11.8655355780       11.1615281467        9.4315627391
  C        14.0333362225       10.3348429632        5.1593632066
  H        19.9852487291        9.3137628475        6.8068981638
  H         8.4977566777        6.7827106448        7.5841548761
  H        14.6129979872       10.0652214686        4.3190660613
  H        12.9881834794       10.0563783612        4.9520820820
  H        14.1493531126       11.4095072091        5.2624675851
  H        10.2264850239       10.6349421938       10.6202764174
      57
 i =     1546, time =      773.000, E =      -287.9625307067
  C        16.9497241648       10.2432408268        5.5497981361
  C        16.1284540461        9.8922052948        6.6144642922
  C        16.7501305487        9.4881864166        7.8321956201
  C        18.1511938406        9.3068234097        7.9405921752
  C        18.9083844820        9.5063555082        6.7814118478
  C        18.3272779420       10.0382453087        5.6408883606
  C        15.9642035340        9.1136919719        8.9754620228
  C        14.5259490004        9.3985479961        8.8728086676
  C        13.9647760417       10.1397016629        7.6523639221
  C        14.6427293083        9.6774992086        6.4262361969
  C        13.7086917122        9.1108458674        9.9605290114
  C        12.1598449403        9.1856919034        9.9030177687
  C        11.6359967951       10.2467715450        8.8924609439
  C        12.4452486541       10.1650767921        7.5853737510
  C        11.6673717592        7.6759986412        9.5225452509
  C        10.5808396439        7.5807682043        8.5292888670
  C         9.7571807735        8.7401020598        8.1268754880
  C        10.1440914423       10.1192817153        8.6303289298
  N         9.4249141504       10.5385646326        9.9198673741
  C         8.8224965542       11.8644458545        9.6546868184
  O        11.4961314639        9.4925256191       11.1992204462
  O        12.2011412056        6.6174401612       10.0117491339
  C        10.2163687494        6.2665748359        8.1714175235
  O         9.0319579135        5.9775945656        7.7337198938
  O         8.8785777442        8.6463260313        7.2177245720
  O        14.1498649970        8.7362416553       11.1732792615
  O        14.4396209763        8.1901587970        6.2963269319
  O        16.4333618146        8.6601938955       10.0704798134
  O        18.7007404932        8.7589936349        9.0277667021
  N        11.0961499747        5.2644520680        8.0961350249
  C         8.4706141877        9.5596099753       10.6180198955
  H        16.4183502167       10.5708351134        4.6618057646
  H        18.9207188026       10.2731499346        4.7755055671
  H         9.8203664628       10.8022603925        7.7977560770
  H        15.1806353653        7.8208417463        5.8245284763
  H        14.3343372530       11.1377719757        7.8157510175
  H        11.9776460188       11.0012336540        6.9634614668
  H        12.2406570572        9.2801540094        6.9932646825
  H        17.8953034568        8.5365320412        9.7149976072
  H        15.1615851589        8.6691323103       11.1854368336
  H         8.7397877615        8.5237500389       10.4851415786
  H         8.5150467582        9.6914727122       11.7056887997
  H         7.4666461569        9.5925124535       10.2577074592
  H         9.6136081422       12.5567615835        9.3463401271
  H         8.1783050709       11.7902936452        8.8074808921
  H         8.2072437759       12.1506598020       10.5010742355
  H        10.8099510392        4.3735383127        7.6730556856
  H        11.9219489648        5.3934060623        8.5781587153
  H        12.0392556336        9.0896683569       11.8812032884
  H        11.8689586472       11.1596917693        9.4272628324
  C        14.0353089641       10.3383703765        5.1603323194
  H        19.9978114029        9.3191458272        6.7947635450
  H         8.5003925119        6.7901232882        7.5920163741
  H        14.6057467223       10.0654736453        4.3285881188
  H        12.9984528423       10.0606077087        4.9384465182
  H        14.1457774223       11.3876799502        5.2617865095
  H        10.2326450218       10.6393096610       10.6204915933
      57
 i =     1547, time =      773.500, E =      -287.9594484775
  C        16.9467906880       10.2416406386        5.5528059092
  C        16.1309546184        9.8886497091        6.6124505489
  C        16.7523819647        9.4892783507        7.8318207111
  C        18.1494059697        9.3052221831        7.9369184590
  C        18.9063289893        9.5043224536        6.7820987967
  C        18.3278978466       10.0354618303        5.6404582171
  C        15.9662136095        9.1196322225        8.9740726581
  C        14.5267965485        9.3991709357        8.8748546164
  C        13.9661469271       10.1412523693        7.6547923238
  C        14.6417690818        9.6817582231        6.4248946183
  C        13.7061886999        9.1104108473        9.9582409142
  C        12.1607447749        9.1878493976        9.9030492278
  C        11.6368004685       10.2486288960        8.8898981177
  C        12.4450284709       10.1669881524        7.5856251922
  C        11.6662546372        7.6779117959        9.5209406222
  C        10.5792875127        7.5806464724        8.5271787511
  C         9.7583488415        8.7427271113        8.1273966619
  C        10.1470221270       10.1171543989        8.6314452622
  N         9.4256398009       10.5375449277        9.9223138574
  C         8.8242441192       11.8618748264        9.6559263545
  O        11.4994263649        9.4917916416       11.1995134264
  O        12.1995842015        6.6175967907       10.0124085952
  C        10.2182523579        6.2650351176        8.1683561243
  O         9.0340954959        5.9785735691        7.7338226304
  O         8.8703722759        8.6438155460        7.2199760400
  O        14.1477297808        8.7347390589       11.1720261973
  O        14.4376614168        8.1918724922        6.2987159348
  O        16.4354946085        8.6600160876       10.0707455662
  O        18.6999466546        8.7603872349        9.0284710036
  N        11.0946861833        5.2607160212        8.0967056348
  C         8.4679406215        9.5564921492       10.6143133426
  H        16.4268229898       10.5678239969        4.6581731096
  H        18.9318093095       10.2747247226        4.7625357827
  H         9.8284671934       10.8165354762        7.7938658093
  H        15.1875548158        7.8173307234        5.8230831345
  H        14.3211310741       11.1347557369        7.8115046657
  H        11.9790322128       10.9903081859        6.9540836406
  H        12.2513819692        9.2732892155        6.9927856263
  H        17.8967171961        8.5382420819        9.7168456329
  H        15.1463036957        8.6715585058       11.1910526525
  H         8.7404763059        8.5230656293       10.4808771826
  H         8.5068205921        9.6854467755       11.7123687336
  H         7.4639121781        9.6055722686       10.2587611106
  H         9.6192630994       12.5550307071        9.3496651067
  H         8.1757724068       11.7959424518        8.8159206595
  H         8.2132946308       12.1506359949       10.4997009541
  H        10.8047780689        4.3770634211        7.6755331244
  H        11.9183312443        5.3831032849        8.5715322285
  H        12.0394784395        9.0933113685       11.8811687181
  H        11.8722882983       11.1598806574        9.4227236427
  C        14.0372582141       10.3417777899        5.1615966452
  H        20.0089594101        9.3245735993        6.7828520678
  H         8.5031314674        6.7990225847        7.5992137236
  H        14.6007006638       10.0641666527        4.3342235233
  H        13.0089687096       10.0647716243        4.9256529858
  H        14.1417141252       11.3693210250        5.2611947160
  H        10.2366074700       10.6430751533       10.6194840249
      57
 i =     1548, time =      774.000, E =      -287.9575401338
  C        16.9436971484       10.2399894336        5.5558337262
  C        16.1335616812        9.8850424388        6.6104037436
  C        16.7545775775        9.4902983643        7.8315243076
  C        18.1476123451        9.3034167068        7.9332000037
  C        18.9046397246        9.5023886292        6.7826940770
  C        18.3285411907       10.0327002939        5.6399558079
  C        15.9678754088        9.1257859791        8.9726422639
  C        14.5274437472        9.3997380190        8.8770898600
  C        13.9674483598       10.1427755090        7.6576528123
  C        14.6408142671        9.6857529940        6.4231867970
  C        13.7037012942        9.1101102269        9.9559065791
  C        12.1615788658        9.1897034375        9.9030901143
  C        11.6379264307       10.2501698168        8.8873870311
  C        12.4445825315       10.1690208350        7.5856513889
  C        11.6652716874        7.6795722350        9.5193417741
  C        10.5778097777        7.5809196859        8.5253278640
  C         9.7595680882        8.7449325553        8.1276974236
  C        10.1499637040       10.1150576242        8.6324115699
  N         9.4264353364       10.5364429083        9.9249140503
  C         8.8260409208       11.8593432110        9.6572369175
  O        11.5028133132        9.4910911306       11.1995859985
  O        12.1979165394        6.6182403830       10.0129646948
  C        10.2202990938        6.2633972741        8.1651843570
  O         9.0360310048        5.9794923132        7.7337718341
  O         8.8621420737        8.6412741898        7.2224869333
  O        14.1454425383        8.7332004839       11.1708003349
  O        14.4355848318        8.1937466736        6.3011970561
  O        16.4377219223        8.6598022551       10.0710364127
  O        18.6990483647        8.7617733836        9.0292950797
  N        11.0926682157        5.2568962161        8.0970445520
  C         8.4653891243        9.5533579662       10.6107029450
  H        16.4367117023       10.5650306534        4.6539125277
  H        18.9431903161       10.2759779851        4.7499434411
  H         9.8371737627       10.8294543713        7.7923685783
  H        15.1953619340        7.8138729146        5.8210831973
  H        14.3086884284       11.1349504654        7.8073166667
  H        11.9831415346       10.9780081917        6.9454996074
  H        12.2603239000        9.2652676791        6.9929104015
  H        17.9003423574        8.5413911302        9.7161585626
  H        15.1310913218        8.6738842910       11.1950049301
  H         8.7430257802        8.5212841491       10.4755558562
  H         8.4985333369        9.6806280587       11.7180750989
  H         7.4590805022        9.6203540787       10.2586156973
  H         9.6247379469       12.5536032685        9.3543688225
  H         8.1712516928       11.8007733603        8.8222285304
  H         8.2197389781       12.1518919762       10.4995273400
  H        10.7997134878        4.3808948686        7.6786851464
  H        11.9215794250        5.3730630461        8.5687220139
  H        12.0412372285        9.0960122586       11.8831474649
  H        11.8755104649       11.1622534562        9.4180171108
  C        14.0391701618       10.3449199661        5.1631700466
  H        20.0178714356        9.3301030712        6.7713265902
  H         8.5062083482        6.8090770872        7.6057663563
  H        14.5983403062       10.0611703714        4.3355010633
  H        13.0192682254       10.0687252914        4.9137637159
  H        14.1374105015       11.3566357608        5.2608717864
  H        10.2382622628       10.6461529995       10.6172961750
      57
 i =     1549, time =      774.500, E =      -287.9577496389
  C        16.9405525631       10.2383120096        5.5587900268
  C        16.1361940442        9.8814329204        6.6083753573
  C        16.7566672604        9.4912376564        7.8312979742
  C        18.1458573458        9.3014157756        7.9295350529
  C        18.9034102766        9.5005784533        6.7831434175
  C        18.3292311444       10.0300183288        5.6393171447
  C        15.9691862242        9.1320417991        8.9712478061
  C        14.5278843969        9.4002610084        8.8794634242
  C        13.9686398945       10.1442187125        7.6608849526
  C        14.6398869059        9.6894164927        6.4211651852
  C        13.7012769203        9.1099445366        9.9535701148
  C        12.1623355926        9.1912257701        9.9031308745
  C        11.6393625394       10.2513721818        8.8849773444
  C        12.4439400992       10.1710674318        7.5854334628
  C        11.6644389632        7.6809448202        9.5177739405
  C        10.5764535513        7.5815917072        8.5237344772
  C         9.7607765653        8.7466633066        8.1277507667
  C        10.1528644162       10.1130716154        8.6331807969
  N         9.4272867090       10.5352673657        9.9276174728
  C         8.8278875325       11.8568998172        9.6585960754
  O        11.5062456035        9.4904386642       11.1994315746
  O        12.1961545970        6.6193733885       10.0134048758
  C        10.2224728021        6.2616925916        8.1619821131
  O         9.0377194922        5.9803708834        7.7335480360
  O         8.8540210543        8.6387380010        7.2252584132
  O        14.1429536266        8.7316469073       11.1696117492
  O        14.4334769967        8.1957285172        6.3036938992
  O        16.4400035972        8.6595729640       10.0713174262
  O        18.6980652979        8.7631440824        9.0302070188
  N        11.0901605539        5.2530820337        8.0971785824
  C         8.4629843658        9.5502644226       10.6072840085
  H        16.4477089477       10.5624860838        4.6491400194
  H        18.9539672760       10.2766278108        4.7388918980
  H         9.8464065418       10.8403986864        7.7936377486
  H        15.2028749336        7.8110510550        5.8192349694
  H        14.2974836507       11.1388858630        7.8034006125
  H        11.9897204014       10.9648582619        6.9376747824
  H        12.2673814247        9.2565676155        6.9939244057
  H        17.9059519145        8.5458940033        9.7130476577
  H        15.1172335305        8.6760023428       11.1973088951
  H         8.7472267685        8.5184641207       10.4692223204
  H         8.4903511983        9.6769803423       11.7221383944
  H         7.4524353741        9.6365037812       10.2572766276
  H         9.6298086307       12.5523654340        9.3603740811
  H         8.1648452775       11.8046707854        8.8262366310
  H         8.2263871760       12.1544438284       10.5007948641
  H        10.7946212014        4.3843536770        7.6821669928
  H        11.9313490773        5.3633993451        8.5695770798
  H        12.0446151075        9.0976750040       11.8871537172
  H        11.8785379779       11.1667825812        9.4132258947
  C        14.0410303316       10.3476237273        5.1650075414
  H        20.0238050833        9.3356679437        6.7605249863
  H         8.5098324745        6.8197561323        7.6115911023
  H        14.5988554372       10.0565770948        4.3323997639
  H        13.0287394376       10.0722634912        4.9029995342
  H        14.1331454166       11.3516034919        5.2609528830
  H        10.2376189226       10.6484448235       10.6141076766
      57
 i =     1550, time =      775.000, E =      -287.9601063523
  C        16.9374092846       10.2366023271        5.5616389311
  C        16.1388194820        9.8777999693        6.6063785262
  C        16.7586436785        9.4921067363        7.8311269671
  C        18.1441500436        9.2991953942        7.9259449232
  C        18.9026819857        9.4988819618        6.7834067320
  C        18.3299944503       10.0274159304        5.6384847270
  C        15.9701743891        9.1384062463        8.9699404568
  C        14.5281256776        9.4007641319        8.8819657162
  C        13.9697156866       10.1455835264        7.6644851530
  C        14.6389903491        9.6927608917        6.4188537495
  C        13.6989121736        9.1099073162        9.9512340144
  C        12.1630202195        9.1924250901        9.9031633016
  C        11.6411191376       10.2522552238        8.8826754803
  C        12.4431281186       10.1730503404        7.5849616198
  C        11.6637507659        7.6820334996        9.5162292451
  C        10.5752380277        7.5826672336        8.5223591313
  C         9.7619394526        8.7479094460        8.1275409821
  C        10.1557347076       10.1112242989        8.6337372798
  N         9.4281862806       10.5340048787        9.9304168437
  C         8.8297980526       11.8545437888        9.6599978884
  O        11.5097535642        9.4898252487       11.1990612941
  O        12.1942856392        6.6210083737       10.0137288793
  C        10.2247737934        6.2599216684        8.1587686978
  O         9.0391543831        5.9812482649        7.7331312249
  O         8.8459856635        8.6361975603        7.2283330577
  O        14.1401698552        8.7300693296       11.1684450693
  O        14.4313782366        8.1978049741        6.3061825604
  O        16.4423407401        8.6593454461       10.0715594463
  O        18.6970063314        8.7645208321        9.0311859374
  N        11.0872600844        5.2492978112        8.0971793883
  C         8.4606867102        9.5472003617       10.6040629966
  H        16.4596904435       10.5601646076        4.6439014373
  H        18.9635844413       10.2764661526        4.7301213642
  H         9.8561950539       10.8491232890        7.7978697328
  H        15.2091776369        7.8093176742        5.8181258604
  H        14.2876288828       11.1467694561        7.7998378514
  H        11.9985255801       10.9512379801        6.9303224605
  H        12.2726386128        9.2475291566        6.9961075463
  H        17.9133192360        8.5516809627        9.7077191320
  H        15.1057276151        8.6778542328       11.1980592190
  H         8.7528666876        8.5147525497       10.4618456674
  H         8.4822853404        9.6743793797       11.7241254758
  H         7.4443796122        9.6539092807       10.2548220298
  H         9.6343858075       12.5511965853        9.3676642185
  H         8.1567401821       11.8076415403        8.8281270807
  H         8.2332209985       12.1582915575       10.5036499055
  H        10.7892370964        4.3868031589        7.6856766854
  H        11.9464024184        5.3539414607        8.5733882599
  H        12.0495311201        9.0984025464       11.8929705517
  H        11.8813210400       11.1733491348        9.4082808793
  C        14.0428888997       10.3498265748        5.1670639550
  H        20.0264087678        9.3412722506        6.7505585474
  H         8.5142607083        6.8307278438        7.6167169857
  H        14.6020789234       10.0505972610        4.3253675236
  H        13.0370135057       10.0752675492        4.8933404650
  H        14.1290419625       11.3551692752        5.2614792565
  H        10.2348506813       10.6499418928       10.6101501026
      57
 i =     1551, time =      775.500, E =      -287.9637988237
  C        16.9343506791       10.2348709519        5.5643152962
  C        16.1413808971        9.8741552687        6.6044456689
  C        16.7604811994        9.4929071234        7.8309983269
  C        18.1425152639        9.2967532582        7.9224787123
  C        18.9024848088        9.4973080131        6.7834443680
  C        18.3308413304       10.0249127300        5.6374256461
  C        15.9708555746        9.1448272925        8.9687841058
  C        14.5281727049        9.4012680409        8.8845632709
  C        13.9706690858       10.1468867387        7.6684202138
  C        14.6381361690        9.6957673823        6.4163007796
  C        13.6966229593        9.1099920109        9.9489255659
  C        12.1636320882        9.1932984382        9.9031791412
  C        11.6431923210       10.2528388340        8.8805139357
  C        12.4421860600       10.1748679217        7.5842393461
  C        11.6632060527        7.6828374405        9.5147121897
  C        10.5741945293        7.5841383712        8.5211749597
  C         9.7630147387        8.7486502251        8.1270579546
  C        10.1585632015       10.1095490864        8.6340713379
  N         9.4291094294       10.5326522010        9.9332728384
  C         8.8317483297       11.8522961200        9.6614185665
  O        11.5133454142        9.4892392929       11.1985028691
  O        12.1923166093        6.6231425375       10.0139342337
  C        10.2271786442        6.2581024154        8.1555930211
  O         9.0403173723        5.9821542533        7.7325052304
  O         8.8380837494        8.6336697671        7.2317199457
  O        14.1370327861        8.7284724709       11.1672949603
  O        14.4293379811        8.1999506042        6.3086235148
  O        16.4447117446        8.6591394045       10.0717321508
  O        18.6958971762        8.7659133401        9.0321966075
  N        11.0841339727        5.2456015705        8.0971389445
  C         8.4584672761        9.5441772148       10.6010584432
  H        16.4724227363       10.5580597288        4.6383022945
  H        18.9715256548       10.2753382838        4.7242632976
  H         9.8664262963       10.8554180919        7.8050933277
  H        15.2134806127        7.8090441970        5.8182309918
  H        14.2792085977       11.1583874418        7.7966917936
  H        12.0091848728       10.9377280354        6.9231462758
  H        12.2761291574        9.2385601314        6.9996950887
  H        17.9220737756        8.5585888889        9.7005363492
  H        15.0975402513        8.6793752408       11.1973241727
  H         8.7596440544        8.5104300099       10.4534838945
  H         8.4744257483        9.6727368496       11.7237158178
  H         7.4355429193        9.6722593589       10.2514034135
  H         9.6383725184       12.5500148092        9.3761299352
  H         8.1473427029       11.8096836204        8.8282523272
  H         8.2402134818       12.1633606182       10.5081137673
  H        10.7833473496        4.3876280478        7.6889033803
  H        11.9647661435        5.3445735092        8.5791214348
  H        12.0556955565        9.0984105935       11.9001003743
  H        11.8837623438       11.1816606093        9.4031061321
  C        14.0447996730       10.3515158291        5.1692537572
  H        20.0255144092        9.3468360792        6.7416251305
  H         8.5196753293        6.8415974575        7.6211044890
  H        14.6075756988       10.0436384352        4.3152543857
  H        13.0437196989       10.0776109363        4.8848568240
  H        14.1251729570       11.3672434333        5.2623822012
  H        10.2302772752       10.6506472458       10.6057797686
      57
 i =     1552, time =      776.000, E =      -287.9676590464
  C        16.9314433029       10.2331197435        5.5667681684
  C        16.1438359889        9.8704900591        6.6025979992
  C        16.7621659612        9.4936443593        7.8308985301
  C        18.1409682253        9.2940773067        7.9191591227
  C        18.9028230015        9.4958581369        6.7832231289
  C        18.3317763502       10.0225089781        5.6361204992
  C        15.9712488484        9.1512883664        8.9678337991
  C        14.5280334624        9.4017970982        8.8872352081
  C        13.9715078047       10.1481794779        7.6726775894
  C        14.6373308119        9.6984377815        6.4135462358
  C        13.6944092476        9.1101906127        9.9466625458
  C        12.1641751261        9.1938508584        9.9031703047
  C        11.6455874450       10.2531564074        8.8785151155
  C        12.4411537767       10.1764284570        7.5832781840
  C        11.6627977676        7.6833686555        9.5132167399
  C        10.5733480419        7.5859980221        8.5201449728
  C         9.7639701126        8.7488755817        8.1262958524
  C        10.1613587972       10.1080563057        8.6341885193
  N         9.4300280384       10.5311981226        9.9361555542
  C         8.8337067966       11.8501645937        9.6628416686
  O        11.5170550511        9.4886601589       11.1977918441
  O        12.1902470270        6.6257797746       10.0140217428
  C        10.2296726862        6.2562444500        8.1524868558
  O         9.0412027760        5.9831210244        7.7316525068
  O         8.8303098476        8.6311578642        7.2354409835
  O        14.1334900620        8.7268512386       11.1661495703
  O        14.4273808001        8.2021594101        6.3109999744
  O        16.4471073178        8.6589731833       10.0718087890
  O        18.6947663236        8.7673424790        9.0332027145
  N        11.0809467516        5.2420185678        8.0971505727
  C         8.4562785882        9.5411858028       10.5982537112
  H        16.4857386620       10.5561478965        4.6324339013
  H        18.9774661921       10.2731462919        4.7216936088
  H         9.8769898865       10.8592529852        7.8152180768
  H        15.2152622638        7.8104673539        5.8198688667
  H        14.2721428421       11.1732186754        7.7939621948
  H        12.0213310217       10.9248869159        6.9157447813
  H        12.2779205071        9.2299794709        7.0048860992
  H        17.9317769282        8.5664383537        9.6919685214
  H        15.0932557454        8.6805303599       11.1951519441
  H         8.7672548915        8.5058309798       10.4441782166
  H         8.4668196949        9.6719569569       11.7207499259
  H         7.4266020994        9.6912959947       10.2471921708
  H         9.6417390694       12.5487628634        9.3856702805
  H         8.1371289250       11.8108293659        8.8271209012
  H         8.2474285515       12.1695497357       10.5141121940
  H        10.7767467943        4.3863648290        7.6916238028
  H        11.9843382505        5.3351465543        8.5856874135
  H        12.0627302783        9.0980006564       11.9079132420
  H        11.8857670368       11.1913609675        9.3975621280
  C        14.0468358826       10.3527661117        5.1714899551
  H        20.0211979924        9.3522820037        6.7338518897
  H         8.5262289223        6.8520876483        7.6247253424
  H        14.6147673740       10.0361726277        4.3030930977
  H        13.0486476924       10.0792185663        4.8775702484
  H        14.1215119967       11.3867171517        5.2635005512
  H        10.2243291300       10.6506000332       10.6014168565
      57
 i =     1553, time =      776.500, E =      -287.9706039725
  C        16.9287523206       10.2313501181        5.5689463710
  C        16.1461443548        9.8667938722        6.6008552039
  C        16.7636852734        9.4943231952        7.8308150335
  C        18.1395239287        9.2911559976        7.9160011260
  C        18.9036801563        9.4945352510        6.7827146436
  C        18.3327952796       10.0201991631        5.6345661950
  C        15.9713702106        9.1577767615        8.9671416849
  C        14.5277171282        9.4023766407        8.8899612458
  C        13.9722454096       10.1495340848        7.6772471445
  C        14.6365803698        9.7007758368        6.4106323400
  C        13.6922674336        9.1104943877        9.9444648885
  C        12.1646539579        9.1940879959        9.9031285222
  C        11.6483106756       10.2532468623        8.8767017095
  C        12.4400733362       10.1776438596        7.5820977969
  C        11.6625174014        7.6836449536        9.5117344794
  C        10.5727228795        7.5882355496        8.5192318357
  C         9.7647768697        8.7485784180        8.1252517135
  C        10.1641357169       10.1067426720        8.6341061988
  N         9.4309071497       10.5296296343        9.9390316630
  C         8.8356296111       11.8481560688        9.6642555244
  O        11.5209205189        9.4880645864       11.1969676166
  O        12.1880777694        6.6289233120       10.0139932336
  C        10.2322403185        6.2543580090        8.1494791027
  O         9.0418097494        5.9841775384        7.7305562201
  O         8.8226438662        8.6286622427        7.2395192260
  O        14.1295161972        8.7251985906       11.1649970769
  O        14.4255161369        8.2044347467        6.3133055310
  O        16.4495189168        8.6588647106       10.0717653762
  O        18.6936510763        8.7688316477        9.0341611481
  N        11.0778488972        5.2385528023        8.0972938728
  C         8.4540715207        9.5382142002       10.5956158743
  H        16.4994800740       10.5544014528        4.6263965608
  H        18.9812153519       10.2698451730        4.7225924158
  H         9.8877324943       10.8607307681        7.8280224146
  H        15.2142395421        7.8136985585        5.8232071801
  H        14.2662733616       11.1904826068        7.7916208631
  H        12.0345860497       10.9132846279        6.9076769658
  H        12.2780789352        9.2220465265        7.0118270049
  H        17.9418690419        8.5750102112        9.6826204957
  H        15.0930299449        8.6813059961       11.1915521470
  H         8.7753797988        8.5013272595       10.4339836354
  H         8.4595115287        9.6719534497       11.7152121835
  H         7.4182519149        9.7107352814       10.2423660033
  H         9.6444991771       12.5474153583        9.3961618789
  H         8.1266320847       11.8111221720        8.8253184379
  H         8.2549789816       12.1767182121       10.5214750436
  H        10.7692985535        4.3827652542        7.6937235052
  H        12.0031471065        5.3255544590        8.5920943952
  H        12.0702129799        9.0975058698       11.9157072011
  H        11.8872363541       11.2020347873        9.3914884230
  C        14.0490684725       10.3537077064        5.1736819901
  H        20.0137574317        9.3575092750        6.7273452771
  H         8.5340139242        6.8619966253        7.6275341718
  H        14.6230174234       10.0287058250        4.2899826998
  H        13.0517222371       10.0800575917        4.8715170469
  H        14.1179883490       11.4117439190        5.2646172523
  H        10.2175384184       10.6498605090       10.5975509877
      57
 i =     1554, time =      777.000, E =      -287.9720123621
  C        16.9264068958       10.2296085655        5.5707469515
  C        16.1482105905        9.8631509292        6.5992781849
  C        16.7649903623        9.4949305271        7.8307387954
  C        18.1382334013        9.2880567139        7.9130917727
  C        18.9049905984        9.4933760305        6.7819126637
  C        18.3338581098       10.0180307722        5.6328185832
  C        15.9712325421        9.1641160551        8.9667700721
  C        14.5272442678        9.4030169678        8.8926511555
  C        13.9728803937       10.1509990165        7.6819978997
  C        14.6359093568        9.7027307627        6.4076801020
  C        13.6902449575        9.1108849169        9.9424104446
  C        12.1650623385        9.1940136321        9.9030464878
  C        11.6512938260       10.2531520525        8.8751395028
  C        12.4390145618       10.1784081611        7.5807557134
  C        11.6623611414        7.6836854663        9.5102930354
  C        10.5723554683        7.5907743860        8.5184207777
  C         9.7653907328        8.7477687946        8.1239553091
  C        10.1668415652       10.1056223892        8.6338581794
  N         9.4316853782       10.5279743469        9.9417923105
  C         8.8374172834       11.8463266671        9.6656201570
  O        11.5248779998        9.4874454953       11.1960898711
  O        12.1858681785        6.6324887530       10.0138536603
  C        10.2347977591        6.2525034188        8.1466713968
  O         9.0421304546        5.9853203974        7.7292319065
  O         8.8152519504        8.6262440374        7.2438707386
  O        14.1252234599        8.7235491532       11.1638557351
  O        14.4237846318        8.2067291602        6.3154854700
  O        16.4518766255        8.6588331590       10.0715840243
  O        18.6926257325        8.7703669711        9.0349983015
  N        11.0750399632        5.2352714766        8.0976211136
  C         8.4518572637        9.5353263852       10.5931640587
  H        16.5131378049       10.5528327799        4.6204531781
  H        18.9826462792       10.2655408505        4.7268816783
  H         9.8981814255       10.8600829270        7.8427895841
  H        15.2104351884        7.8186157470        5.8281533598
  H        14.2615380141       11.2087755683        7.7896851284
  H        12.0482378304       10.9037320595        6.8987267574
  H        12.2766833270        9.2151455525        7.0204044741
  H        17.9514021831        8.5838246567        9.6734727322
  H        15.0965174766        8.6816918039       11.1866059482
  H         8.7834825182        8.4974058721       10.4232381858
  H         8.4527257836        9.6726419476       11.7074044145
  H         7.4113488293        9.7297740570       10.2372204146
  H         9.6466434865       12.5460133714        9.4071815788
  H         8.1166631032       11.8106150280        8.8234961005
  H         8.2628122612       12.1844967109       10.5297503093
  H        10.7611588895        4.3769626888        7.6951708553
  H        12.0190774369        5.3159888203        8.5973771162
  H        12.0775437630        9.0972573311       11.9225970393
  H        11.8880459527       11.2129558873        9.3848868126
  C        14.0514955349       10.3544754020        5.1756856884
  H        20.0039423903        9.3622646663        6.7223394822
  H         8.5428440287        6.8709529247        7.6294084990
  H        14.6314855458       10.0219174693        4.2773163628
  H        13.0529552147       10.0801286092        4.8668973088
  H        14.1146131884       11.4394397057        5.2654782555
  H        10.2106869212       10.6485295727       10.5948051680
      57
 i =     1555, time =      777.500, E =      -287.9719236847
  C        16.9244458289       10.2278845181        5.5721397353
  C        16.1500166562        9.8595287264        6.5978688668
  C        16.7660819331        9.4954735709        7.8306603310
  C        18.1371017451        9.2847559458        7.9104112094
  C        18.9066945384        9.4923759509        6.7808017450
  C        18.3349486375       10.0159731216        5.6309004002
  C        15.9708498147        9.1703387164        8.9667522735
  C        14.5266267206        9.4037463156        8.8953023408
  C        13.9734346449       10.1526665200        7.6869420196
  C        14.6353181217        9.7043275707        6.4047193350
  C        13.6883185822        9.1113528451        9.9405088495
  C        12.1654098125        9.1936399583        9.9029151212
  C        11.6545527502       10.2529165267        8.8738333747
  C        12.4380089067       10.1786707914        7.5792724224
  C        11.6623154849        7.6835232476        9.5088716814
  C        10.5722599638        7.5936042589        8.5176694873
  C         9.7657970360        8.7464521866        8.1224060256
  C        10.1695156978       10.1046534466        8.6334876003
  N         9.4323295467       10.5262104817        9.9444215849
  C         8.8390309801       11.8446673741        9.6669498653
  O        11.5289813299        9.4867803901       11.1951864641
  O        12.1836104138        6.6364879309       10.0136082489
  C        10.2373418778        6.2506821966        8.1440660243
  O         9.0421820917        5.9865744226        7.7276625868
  O         8.8080479215        8.6238826455        7.2485409640
  O        14.1206263546        8.7218851841       11.1627076439
  O        14.4221519578        8.2090756720        6.3175680642
  O        16.4541878327        8.6588926921       10.0712500621
  O        18.6917346659        8.7719838054        9.0356676816
  N        11.0725848939        5.2321088160        8.0981645311
  C         8.4495844996        9.5324937721       10.5908226365
  H        16.5266438428       10.5513980921        4.6146738020
  H        18.9818924478       10.2602899469        4.7343112334
  H         9.9081680591       10.8577326526        7.8590710555
  H        15.2040923387        7.8250677172        5.8345641230
  H        14.2576808471       11.2272110158        7.7881022040
  H        12.0620497122       10.8965582406        6.8884992069
  H        12.2738170348        9.2093268796        7.0306563386
  H        17.9596639367        8.5926615826        9.6652857136
  H        15.1029779432        8.6817142195       11.1802553626
  H         8.7912977547        8.4943746068       10.4119638452
  H         8.4464485167        9.6739493583       11.6975972082
  H         7.4063814841        9.7482298859       10.2318691292
  H         9.6482854472       12.5445821294        9.4186253797
  H         8.1076546222       11.8093758333        8.8221996407
  H         8.2711261647       12.1927205186       10.5386706393
  H        10.7523484531        4.3692433439        7.6961293389
  H        12.0310222956        5.3063763818        8.6009918215
  H        12.0844315926        9.0975167128       11.9280388295
  H        11.8881347908       11.2237488118        9.3775874233
  C        14.0541659838       10.3552300930        5.1774334768
  H        19.9924842840        9.3664450453        6.7188314788
  H         8.5527130968        6.8789804511        7.6303054693
  H        14.6396703727       10.0161902943        4.2659301096
  H        13.0525934816       10.0795032773        4.8637407853
  H        14.1113046531       11.4677705109        5.2658955157
  H        10.2043441151       10.6466875361       10.5936668646
      57
 i =     1556, time =      778.000, E =      -287.9707351620
  C        16.9229200547       10.2261779295        5.5730851546
  C        16.1515337594        9.8559209325        6.5966363489
  C        16.7669515298        9.4959536223        7.8305733296
  C        18.1361436101        9.2812519309        7.9079550841
  C        18.9087060765        9.4915397233        6.7793770927
  C        18.3360348862       10.0140062849        5.6288613932
  C        15.9702328733        9.1764364662        8.9671176202
  C        14.5258798030        9.4045883060        8.8978953101
  C        13.9739235427       10.1546134631        7.6920576781
  C        14.6348117606        9.7055773323        6.4018006036
  C        13.6864770665        9.1118862092        9.9387857196
  C        12.1657034412        9.1929786456        9.9027248725
  C        11.6580815843       10.2525822941        8.8727960426
  C        12.4370886724       10.1783948849        7.5776719735
  C        11.6623680077        7.6831948337        9.5074585263
  C        10.5724527126        7.5966948081        8.5169417368
  C         9.7659791468        8.7446413427        8.1206138786
  C        10.1721817327       10.1037880798        8.6330499981
  N         9.4328059882       10.5243283404        9.9468896101
  C         8.8404232102       11.8431808091        9.6682588960
  O        11.5332512060        9.4860557564       11.1942830696
  O        12.1813128791        6.6409070643       10.0132637689
  C        10.2398507848        6.2489095432        8.1416831972
  O         9.0419838975        5.9879519657        7.7258406936
  O         8.8009961716        8.6215729703        7.2535454072
  O        14.1157874524        8.7202011850       11.1615425725
  O        14.4205803295        8.2115002867        6.3195757344
  O        16.4564444190        8.6590564303       10.0707540716
  O        18.6910302793        8.7737050577        9.0361173397
  N        11.0705347011        5.2290043012        8.0989338285
  C         8.4472262160        9.5297107313       10.5885243163
  H        16.5398398191       10.5500663676        4.6091614499
  H        18.9792105008       10.2542290358        4.7444170125
  H         9.9174171221       10.8542398097        7.8761935863
  H        15.1957170509        7.8327491536        5.8421162380
  H        14.2544979025       11.2448403949        7.7868474360
  H        12.0757769108       10.8920017501        6.8767903412
  H        12.2695632112        9.2046087534        7.0425033376
  H        17.9658631695        8.6012563478        9.6588839679
  H        15.1114176725        8.6813985274       11.1724593128
  H         8.7985263458        8.4925116830       10.4002552908
  H         8.4407067569        9.6758135628       11.6862392037
  H         7.4037632267        9.7658046469       10.2264218972
  H         9.6495473125       12.5431766757        9.4303088494
  H         8.1000370144       11.8074757991        8.8219060888
  H         8.2800599664       12.2011632948       10.5478969162
  H        10.7430272977        4.3601378862        7.6968514706
  H        12.0381422471        5.2967322486        8.6025507682
  H        12.0906342647        9.0984756793       11.9315737189
  H        11.8874547983       11.2340019526        9.3694947165
  C        14.0570930385       10.3561068881        5.1788519703
  H        19.9803702295        9.3698997631        6.7168298541
  H         8.5634999075        6.8861126824        7.6301572569
  H        14.6471126817       10.0118826471        4.2565777877
  H        13.0509784560       10.0782848877        4.8621353135
  H        14.1080326999       11.4947884812        5.2657202622
  H        10.1990591356       10.6444101363       10.5945798179
      57
 i =     1557, time =      778.500, E =      -287.9691014044
  C        16.9218859860       10.2245011071        5.5735429249
  C        16.1527261558        9.8523531096        6.5955944306
  C        16.7675846463        9.4963668250        7.8304748959
  C        18.1353810740        9.2775740214        7.9057346882
  C        18.9109067099        9.4908787382        6.7776525815
  C        18.3370671049       10.0121221660        5.6267841734
  C        15.9693963185        9.1823528793        8.9678840586
  C        14.5250258312        9.4055584373        8.9003910048
  C        13.9743557938       10.1568888576        7.6972770783
  C        14.6343990683        9.7064818784        6.3989986836
  C        13.6847222174        9.1124684131        9.9372807890
  C        12.1659483756        9.1920481184        9.9024674731
  C        11.6618410555       10.2521905958        8.8720435492
  C        12.4362857846       10.1775713197        7.5759833103
  C        11.6625053630        7.6827445542        9.5060524426
  C        10.5729450330        7.5999850127        8.5162098209
  C         9.7659224276        8.7423699741        8.1186056139
  C        10.1748433842       10.1029729539        8.6326141088
  N         9.4330879676       10.5223364951        9.9491555895
  C         8.8415433887       11.8418800406        9.6695589149
  O        11.5376646626        9.4852699270       11.1934030087
  O        12.1790041805        6.6456906860       10.0128315751
  C        10.2422820909        6.2472156303        8.1395578618
  O         9.0415619054        5.9894483425        7.7237771168
  O         8.7941263888        8.6193286096        7.2588534078
  O        14.1108211010        8.7185076096       11.1603597777
  O        14.4190302631        8.2140152297        6.3215230546
  O        16.4586202014        8.6593342749       10.0700955236
  O        18.6905639784        8.7755368447        9.0362994824
  N        11.0689261239        5.2259124570        8.0999152927
  C         8.4447850679        9.5269981215       10.5862144772
  H        16.5524610453       10.5488210123        4.6040492685
  H        18.9750294904       10.2476018975        4.7564457281
  H         9.9255522597       10.8503212266        7.8932296956
  H        15.1861207568        7.8411710949        5.8502799871
  H        14.2518374710       11.2606903934        7.7859228393
  H        12.0891582436       10.8901334374        6.8636750139
  H        12.2640417036        9.2009618974        7.0556992515
  H        17.9692572580        8.6093203842        9.6550361138
  H        15.1206932277        8.6807685172       11.1632493104
  H         8.8048396630        8.4920319965       10.3883043245
  H         8.4355654715        9.6781675699       11.6739946949
  H         7.4037793781        9.7820795751       10.2209923449
  H         9.6505575731       12.5418755947        9.4419466667
  H         8.0942090339       11.8050062079        8.8229896401
  H         8.2896536960       12.2095270057       10.5570213586
  H        10.7334975917        4.3503937583        7.6976480875
  H        12.0399019399        5.2871597268        8.6018265703
  H        12.0959704459        9.1002357379       11.9328766000
  H        11.8859911468       11.2432767099        9.3606232733
  C        14.0602473318       10.3572069596        5.1798671550
  H        19.9688437532        9.3724446124        6.7163291224
  H         8.5749404917        6.8923932057        7.6288947034
  H        14.6533991922       10.0093060738        4.2499046470
  H        13.0485424856       10.0766121896        4.8621888227
  H        14.1048221911       11.5186786092        5.2648559160
  H        10.1952878111       10.6417689467       10.5978509817
      57
 i =     1558, time =      779.000, E =      -287.9677233476
  C        16.9213768757       10.2228464745        5.5734900481
  C        16.1535792930        9.8488159749        6.5947383765
  C        16.7679761598        9.4967128617        7.8303641494
  C        18.1348257840        9.2737167209        7.9037332174
  C        18.9131913282        9.4903949685        6.7756328530
  C        18.3379984255       10.0102885921        5.6247446894
  C        15.9683466344        9.1880970658        8.9690642850
  C        14.5240794359        9.4066797804        8.9027795717
  C        13.9747419942       10.1595480417        7.7025820648
  C        14.6340834183        9.7070566200        6.3963574614
  C        13.6830352533        9.1130884580        9.9360159388
  C        12.1661533500        9.1908602987        9.9021318584
  C        11.6658247073       10.2517740355        8.8715763586
  C        12.4356148050       10.1762130457        7.5742079634
  C        11.6627142565        7.6822179846        9.5046367322
  C        10.5737471286        7.6034416086        8.5154414238
  C         9.7656175205        8.7396574837        8.1163907911
  C        10.1775324586       10.1021368446        8.6322494940
  N         9.4331689466       10.5202274241        9.9512170069
  C         8.8423664673       11.8407612453        9.6708819923
  O        11.5422344844        9.4844199427       11.1925495880
  O        12.1766895624        6.6508245799       10.0123209426
  C        10.2446197074        6.2456129384        8.1376957600
  O         9.0409440529        5.9910680028        7.7214668445
  O         8.7874045825        8.6171392974        7.2644819207
  O        14.1057950329        8.7167999216       11.1591461343
  O        14.4174336592        8.2166644691        6.3234525366
  O        16.4607127554        8.6597360400       10.0692732464
  O        18.6903645100        8.7774984037        9.0361859771
  N        11.0677474470        5.2227533590        8.1010909395
  C         8.4422495707        9.5243521066       10.5838117183
  H        16.5643841592       10.5476371828        4.5993921296
  H        18.9698936792       10.2406418261        4.7695583865
  H         9.9322821594       10.8467399549        7.9093698650
  H        15.1762228842        7.8498272226        5.8584854691
  H        14.2495481791       11.2741208493        7.7853347233
  H        12.1021708012       10.8907666648        6.8493063059
  H        12.2573257216        9.1982266690        7.0700601574
  H        17.9694069897        8.6167339162        9.6542098537
  H        15.1297988189        8.6798354418       11.1525972326
  H         8.8100200690        8.4930415871       10.3761770394
  H         8.4310209642        9.6809740124       11.6614995778
  H         7.4065339523        9.7968484705       10.2155929489
  H         9.6514608032       12.5407450165        9.4533753312
  H         8.0903861635       11.8020403005        8.8257050207
  H         8.3000028360       12.2176111059       10.5657652808
  H        10.7239963487        4.3407046993        7.6988545885
  H        12.0361765267        5.2776618021        8.5987640829
  H        12.1004429470        9.1028222216       11.9318356979
  H        11.8837495599       11.2513114310        9.3509496670
  C        14.0636160187       10.3586138293        5.1804319843
  H        19.9590899522        9.3739340605        6.7172824466
  H         8.5868415612        6.8979966150        7.6264444029
  H        14.6583003057       10.0086488061        4.2462765185
  H        13.0457355651       10.0746225686        4.8639913632
  H        14.1016870058       11.5382816802        5.2632477747
  H        10.1932315699       10.6387770780       10.6036177165
      57
 i =     1559, time =      779.500, E =      -287.9672405180
  C        16.9214206318       10.2212055748        5.5729098814
  C        16.1540822439        9.8453066377        6.5940590149
  C        16.7681197973        9.4969893787        7.8302432590
  C        18.1344895795        9.2696788455        7.9019350964
  C        18.9154565240        9.4900896152        6.7733278313
  C        18.3387737740       10.0084725505        5.6228325460
  C        15.9670891875        9.1936741399        8.9706624472
  C        14.5230553409        9.4079737081        8.9050513395
  C        13.9750889917       10.1626306462        7.7079466971
  C        14.6338687339        9.7073154018        6.3939226501
  C        13.6813981650        9.1137353904        9.9350138306
  C        12.1663272324        9.1894275808        9.9017063359
  C        11.6700194536       10.2513595897        8.8713916265
  C        12.4350852736       10.1743547581        7.5723385244
  C        11.6629812154        7.6816651754        9.5031950126
  C        10.5748674994        7.6070249475        8.5146060665
  C         9.7650574284        8.7365281799        8.1139821797
  C        10.1802765502       10.1012065101        8.6320261809
  N         9.4330591703       10.5179990052        9.9530831753
  C         8.8428788669       11.8398209320        9.6722646499
  O        11.5469615057        9.4835096002       11.1917165996
  O        12.1743759020        6.6562869599       10.0117429534
  C        10.2468451484        6.2441154813        8.1361028555
  O         9.0401611857        5.9928099534        7.7189082297
  O         8.7808128250        8.6149962255        7.2704421077
  O        14.1007792680        8.7150772116       11.1578903068
  O        14.4157164986        8.2194929885        6.3254088155
  O        16.4627175779        8.6602700819       10.0682901599
  O        18.6904401170        8.7796007611        9.0357683336
  N        11.0669644712        5.2194542425        8.1024332116
  C         8.4396204257        9.5217762312       10.5812376089
  H        16.5754776047       10.5464984813        4.5952253004
  H        18.9644746027       10.2336316489        4.7827443212
  H         9.9373155912       10.8442779287        7.9237939819
  H        15.1670630144        7.8581500106        5.8660879207
  H        14.2475163280       11.2846294581        7.7851071506
  H        12.1148532091       10.8935361945        6.8340330785
  H        12.2494874845        9.1961731485        7.0853368088
  H        17.9662011668        8.6234656053        9.6565587225
  H        15.1378552059        8.6785984117       11.1405115975
  H         8.8138802664        8.4955558236       10.3639441047
  H         8.4270666531        9.6842004738       11.6494448409
  H         7.4119841687        9.8099224448       10.2101957218
  H         9.6523906980       12.5398449075        9.4644230617
  H         8.0886847535       11.7986531299        8.8301893575
  H         8.3111505869       12.2252246879       10.5738907098
  H        10.7147720947        4.3317349532        7.7007873965
  H        12.0271542589        5.2682454370        8.5934537027
  H        12.1041670428        9.1061763178       11.9285108116
  H        11.8807626124       11.2579108565        9.3405041619
  C        14.0671742209       10.3603879027        5.1805107944
  H        19.9522523722        9.3742323762        6.7196368617
  H         8.5989699615        6.9031338401        7.6227291966
  H        14.6616787510       10.0100325163        4.2458979158
  H        13.0430060572       10.0724537952        4.8676253255
  H        14.0986609853       11.5527417019        5.2608745999
  H        10.1928673958       10.6354086987       10.6118122462
      57
 i =     1560, time =      780.000, E =      -287.9681002548
  C        16.9220363500       10.2195766902        5.5717983517
  C        16.1542271978        9.8418456356        6.5935449072
  C        16.7680087315        9.4971912317        7.8301177257
  C        18.1343842596        9.2654841531        7.9003342031
  C        18.9176024947        9.4899622223        6.7707643651
  C        18.3393301367       10.0066504517        5.6211541803
  C        15.9656365778        9.1990585297        8.9726652192
  C        14.5219732354        9.4094527532        8.9071864845
  C        13.9753986103       10.1661434300        7.7133108849
  C        14.6337600220        9.7072715074        6.3917518919
  C        13.6798015445        9.1143951873        9.9343007457
  C        12.1664781509        9.1877712463        9.9011812309
  C        11.6743840370       10.2509702625        8.8714825891
  C        12.4347059543       10.1720601487        7.5703710708
  C        11.6632906311        7.6811439067        9.5017181648
  C        10.5763045941        7.6106709026        8.5136815181
  C         9.7642425478        8.7330286614        8.1114075489
  C        10.1830831813       10.1001196835        8.6320073584
  N         9.4327863908       10.5156658882        9.9547667160
  C         8.8430791686       11.8390601923        9.6737398428
  O        11.5518113676        9.4825539019       11.1908928132
  O        12.1720824157        6.6620208518       10.0111138079
  C        10.2489294797        6.2427445702        8.1347895456
  O         9.0392501497        5.9946592758        7.7161173485
  O         8.7743757561        8.6129009310        7.2767128986
  O        14.0958646814        8.7133485596       11.1565901401
  O        14.4138156298        8.2225279040        6.3274245727
  O        16.4646190499        8.6609402685       10.0671580509
  O        18.6907755400        8.7818365287        9.0350626855
  N        11.0665217451        5.2159708931        8.1038986970
  C         8.4369230274        9.5192934925       10.5784353295
  H        16.5855529899       10.5454027845        4.5915799303
  H        18.9595600592       10.2269217146        4.7948119352
  H         9.9403753591       10.8436511030        7.9356924633
  H        15.1597174648        7.8655335307        5.8724103890
  H        14.2456720953       11.2918162766        7.7852786742
  H        12.1272143537       10.8979178546        6.8184398683
  H        12.2406436758        9.1945163163        7.1011407993
  H        17.9599041967        8.6295398199        9.6618754022
  H        15.1441078156        8.6770516247       11.1271114864
  H         8.8162544950        8.4994770621       10.3517392297
  H         8.4237094969        9.6877942369       11.6385755575
  H         7.4199012850        9.8210830050       10.2047580738
  H         9.6534548612       12.5392224633        9.4748598982
  H         8.0891154036       11.7949394391        8.8364297879
  H         8.3230246956       12.2321573023       10.5811745916
  H        10.7061071735        4.3241074702        7.7037076665
  H        12.0134235184        5.2589645604        8.5861770358
  H        12.1073530585        9.1101389111       11.9231578344
  H        11.8771079984       11.2629267955        9.3294265037
  C        14.0708699924       10.3625604422        5.1800829384
  H        19.9493036389        9.3732334253        6.7233239655
  H         8.6110024638        6.9080164716        7.6176942783
  H        14.6634770484       10.0134977877        4.2488019277
  H        13.0407855344       10.0702469565        4.8731277252
  H        14.0958065842       11.5614097232        5.2577564715
  H        10.1939551358       10.6316201652       10.6221157376
      57
 i =     1561, time =      780.500, E =      -287.9704146705
  C        16.9232264907       10.2179583135        5.5701684533
  C        16.1540159920        9.8384625932        6.5931779619
  C        16.7676394715        9.4973125670        7.8299957586
  C        18.1345170346        9.2611671568        7.8989255946
  C        18.9195575714        9.4900056031        6.7679799434
  C        18.3396089781       10.0048038228        5.6198125463
  C        15.9640062400        9.2042183263        8.9750429984
  C        14.5208537317        9.4111231941        8.9091663435
  C        13.9756693969       10.1700668388        7.7186022388
  C        14.6337612335        9.7069423489        6.3899008449
  C        13.6782381293        9.1150535705        9.9338976515
  C        12.1666145409        9.1859185889        9.9005486320
  C        11.6788636349       10.2506224965        8.8718345414
  C        12.4344831838       10.1694135373        7.5683028069
  C        11.6636253410        7.6807166578        9.5001990486
  C        10.5780472080        7.6143048555        8.5126517721
  C         9.7631812866        8.7292194640        8.1087020888
  C        10.1859467799       10.0988333978        8.6322368186
  N         9.4323942477       10.5132513515        9.9562903185
  C         8.8429851474       11.8384792122        9.6753403565
  O        11.5567325766        9.4815753453       11.1900591723
  O        12.1698311680        6.6679535083       10.0104529945
  C        10.2508431093        6.2415217466        8.1337604975
  O         9.0382509343        5.9965942314        7.7131204146
  O         8.7681277610        8.6108560531        7.2832639086
  O        14.0911369753        8.7116246234       11.1552470012
  O        14.4116855443        8.2257820299        6.3295207399
  O        16.4663995077        8.6617464679       10.0658951564
  O        18.6913317338        8.7841873634        9.0341088621
  N        11.0663335423        5.2122807594        8.1054317290
  C         8.4341973987        9.5169352831       10.5753688918
  H        16.5944225516       10.5443578725        4.5884582163
  H        18.9559501981       10.2208695089        4.8045593459
  H         9.9412792611       10.8453592476        7.9444568312
  H        15.1550609888        7.8714659012        5.8768998524
  H        14.2439792431       11.2954719831        7.7858938920
  H        12.1392549494       10.9032781051        6.8032323403
  H        12.2309379936        9.1929225642        7.1170126051
  H        17.9511401547        8.6350511649        9.6696016882
  H        15.1479912612        8.6751841443       11.1126026559
  H         8.8170360336        8.5045860625       10.3397069907
  H         8.4209474415        9.6916809093       11.6295589392
  H         7.4298640398        9.8301656452       10.1992012464
  H         9.6547271510       12.5388975186        9.4844519941
  H         8.0915460193       11.7910021926        8.8442574004
  H         8.3354693793       12.2382246343       10.5874616504
  H        10.6982505629        4.3182983769        7.7077926614
  H        11.9960440391        5.2498849488        8.5774395185
  H        12.1103215254        9.1144623986       11.9162311383
  H        11.8729033130       11.2663083142        9.3179317870
  C        14.0746390333       10.3651386340        5.1791514376
  H        19.9508115312        9.3708948275        6.7282603020
  H         8.6225919667        6.9128576972        7.6113115312
  H        14.6637536856       10.0189825830        4.2548033269
  H        13.0394446533       10.0681300758        4.8804723027
  H        14.0931963602       11.5639456828        5.2539488471
  H        10.1960642565       10.6273519076       10.6340001109
      57
 i =     1562, time =      781.000, E =      -287.9738938246
  C        16.9249784630       10.2163433893        5.5680459309
  C        16.1534606418        9.8351829226        6.5929324884
  C        16.7670118286        9.4973478052        7.8298872273
  C        18.1348891683        9.2567575547        7.8976996873
  C        18.9212966440        9.4902041756        6.7650129682
  C        18.3395681847       10.0029164806        5.6188863146
  C        15.9622154844        9.2091350578        8.9777585061
  C        14.5197135234        9.4129901766        8.9109818286
  C        13.9758979387       10.1743677905        7.7237574378
  C        14.6338748796        9.7063497498        6.3884134474
  C        13.6766975019        9.1156990552        9.9338159264
  C        12.1667453860        9.1838964529        9.8998008705
  C        11.6834071636       10.2503241480        8.8724255844
  C        12.4344212163       10.1665031899        7.5661288781
  C        11.6639680807        7.6804469167        9.4986272337
  C        10.5800807946        7.6178573690        8.5115020480
  C         9.7618875696        8.7251603712        8.1058999468
  C        10.1888560815       10.0973293438        8.6327317067
  N         9.4319355618       10.5107775765        9.9576885132
  C         8.8426347801       11.8380744268        9.6771029998
  O        11.5616767522        9.4805987730       11.1891878125
  O        12.1676386378        6.6740197410       10.0097803964
  C        10.2525640591        6.2404620109        8.1330123000
  O         9.0372013775        5.9985953186        7.7099413203
  O         8.7620854921        8.6088585013        7.2900776730
  O        14.0866575162        8.7099111020       11.1538603048
  O        14.4093031661        8.2292581981        6.3317070334
  O        16.4680467483        8.6626872002       10.0645209378
  O        18.6920556113        8.7866334753        9.0329606254
  N        11.0662818457        5.2083728288        8.1069698402
  C         8.4314871874        9.5147320995       10.5720196245
  H        16.6019416005       10.5433764291        4.5858225169
  H        18.9543191185       10.2157702565        4.8109837789
  H         9.9399851203       10.8495800038        7.9498120134
  H        15.1535528153        7.8756474099        5.8792639866
  H        14.2424282909       11.2956105018        7.7870002626
  H        12.1509853594       10.9089611021        6.7891030895
  H        12.2205095440        9.1910356402        7.1325062997
  H        17.9407339122        8.6401504275        9.6789652074
  H        15.1491487873        8.6729758539       11.0972288771
  H         8.8161891731        8.5105654062       10.3279528517
  H         8.4187571765        9.6957672074       11.6228624856
  H         7.4413027865        9.8371088139       10.1933939368
  H         9.6562430932       12.5388547047        9.4930068087
  H         8.0957055659       11.7869355320        8.8533753087
  H         8.3482931504       12.2433013215       10.5926968709
  H        10.6913681368        4.3145781953        7.7131335780
  H        11.9765128857        5.2410525670        8.5679562084
  H        12.1134912326        9.1188437741       11.9083289591
  H        11.8682883288       11.2681223963        9.3062641651
  C        14.0784206312       10.3681150958        5.1777432292
  H        19.9568134428        9.3672480547        6.7343618535
  H         8.6334319477        6.9178654879        7.6035645635
  H        14.6626930757       10.0263324073        4.2635056891
  H        13.0392611104       10.0662022425        4.8895833273
  H        14.0908975300       11.5603435349        5.2495275463
  H        10.1986493501       10.6225288979       10.6468275194
      57
 i =     1563, time =      781.500, E =      -287.9777894564
  C        16.9272798634       10.2147100333        5.5654510982
  C        16.1525766828        9.8320079925        6.5927760422
  C        16.7661233460        9.4972914536        7.8298023424
  C        18.1355000528        9.2522522148        7.8966364679
  C        18.9228523281        9.4905360909        6.7618834990
  C        18.3391895961       10.0009664602        5.6184130286
  C        15.9602694151        9.2138315046        8.9807879515
  C        14.5185574448        9.4150705683        8.9126434095
  C        13.9760799170       10.1790290038        7.7287541739
  C        14.6341035809        9.7055140265        6.3873143766
  C        13.6751573645        9.1163272227        9.9340585096
  C        12.1668806270        9.1817170783        9.8989253412
  C        11.6879965701       10.2500728279        8.8732328234
  C        12.4345238816       10.1633932161        7.5638312190
  C        11.6643037985        7.6803973349        9.4969790253
  C        10.5824011353        7.6212870099        8.5102130394
  C         9.7603723806        8.7208820863        8.1030154842
  C        10.1918111018       10.0956073411        8.6334841590
  N         9.4314627181       10.5082485878        9.9590097870
  C         8.8420807976       11.8378378768        9.6790793673
  O        11.5666321671        9.4796431946       11.1882398313
  O        12.1655034709        6.6802016536       10.0091115553
  C        10.2540880907        6.2395688711        8.1325288278
  O         9.0361282663        6.0006602270        7.7065805463
  O         8.7562126641        8.6068889600        7.2971909150
  O        14.0824387851        8.7081985022       11.1524189033
  O        14.4066588018        8.2329690447        6.3339924466
  O        16.4695633188        8.6637666316       10.0630458526
  O        18.6928950539        8.7891715658        9.0316687925
  N        11.0662201915        5.2042235045        8.1084544142
  C         8.4288213959        9.5127006188       10.5683683738
  H        16.6080479968       10.5424690717        4.5835878917
  H        18.9550946307       10.2117892472        4.8134628643
  H         9.9365818770       10.8561631218        7.9518609005
  H        15.1551358877        7.8780583783        5.8795379490
  H        14.2410293072       11.2924466009        7.7886555143
  H        12.1624775762       10.9143853191        6.7765880335
  H        12.2094263074        9.1885039353        7.1473107915
  H        17.9294869860        8.6450372149        9.6891813453
  H        15.1474027691        8.6703829025       11.0811658270
  H         8.8137311187        8.5170581378       10.3164691735
  H         8.4170856595        9.6999590587       11.6186708543
  H         7.4536045225        9.8419823144       10.1871205968
  H         9.6580087419       12.5390445784        9.5004220834
  H         8.1012325491       11.7827949632        8.8634360883
  H         8.3613577325       12.2473487227       10.5969514178
  H        10.6854935464        4.3129855669        7.7197704631
  H        11.9566075998        5.2324439499        8.5585814850
  H        12.1173621757        9.1229795687       11.9000809737
  H        11.8633880970       11.2685488911        9.2946162678
  C        14.0821823021       10.3714894582        5.1758975770
  H        19.9668700821        9.3623698911        6.7415842395
  H         8.6433377182        6.9232464112        7.5943949972
  H        14.6605913005       10.0353582003        4.2743753739
  H        13.0404130455       10.0645180396        4.9004031784
  H        14.0889562565       11.5508657043        5.2445554043
  H        10.2011538198       10.6170424999       10.6600132283
      57
 i =     1564, time =      782.000, E =      -287.9810917905
  C        16.9300809414       10.2130539282        5.5624418675
  C        16.1513956475        9.8289782186        6.5926751260
  C        16.7649835350        9.4971380862        7.8297530805
  C        18.1363381684        9.2477023731        7.8957280124
  C        18.9242754816        9.4909690006        6.7586534661
  C        18.3384894159        9.9989659184        5.6183944579
  C        15.9581968754        9.2182763953        8.9840671430
  C        14.5174005949        9.4173549860        8.9141465675
  C        13.9762059578       10.1839620007        7.7335121575
  C        14.6344471688        9.7044671184        6.3866351920
  C        13.6736142398        9.1169286609        9.9346181818
  C        12.1670283102        9.1794187489        9.8979205527
  C        11.6925583278       10.2498617608        8.8742200118
  C        12.4347947420       10.1601753115        7.5614236209
  C        11.6646133578        7.6806322105        9.4952491591
  C        10.5849729580        7.6245125084        8.5087843200
  C         9.7586699190        8.7164660545        8.1000980566
  C        10.1947664705       10.0937146710        8.6344523679
  N         9.4310315240       10.5056980040        9.9602851817
  C         8.8413965931       11.8377642467        9.6812986288
  O        11.5715305098        9.4787381653       11.1871870708
  O        12.1634501967        6.6864096624       10.0084705119
  C        10.2553955885        6.2388541013        8.1322943708
  O         9.0350670889        6.0027662923        7.7030777578
  O         8.7505401361        8.6049522513        7.3045534067
  O        14.0785318272        8.7064958569       11.1509292631
  O        14.4038043131        8.2368680557        6.3363426040
  O        16.4709350180        8.6649755146       10.0614983269
  O        18.6937913226        8.7917680634        9.0302981082
  N        11.0659840661        5.1998750951        8.1098047247
  C         8.4262651414        9.5108849959       10.5644645086
  H        16.6126271388       10.5416607187        4.5816788654
  H        18.9583831538       10.2090248458        4.8117721998
  H         9.9313221345       10.8645553983        7.9509722906
  H        15.1592520809        7.8788859873        5.8780466397
  H        14.2398429520       11.2864182952        7.7908998045
  H        12.1736291037       10.9189749155        6.7662901428
  H        12.1979000729        9.1850622572        7.1609728560
  H        17.9182747339        8.6498356914        9.6993708912
  H        15.1427388991        8.6673845131       11.0648176045
  H         8.8097552871        8.5235654492       10.3053629076
  H         8.4158895539        9.7040762861       11.6169749044
  H         7.4659125167        9.8448612588       10.1802072777
  H         9.6599721799       12.5393862442        9.5065271614
  H         8.1076008227       11.7786746388        8.8738746818
  H         8.3743350471       12.2503227243       10.6003236480
  H        10.6806455978        4.3133767255        7.7275761321
  H        11.9386628328        5.2241385445        8.5504454904
  H        12.1223963111        9.1265175089       11.8922300193
  H        11.8584000148       11.2678458678        9.2833491673
  C        14.0858463531       10.3752058191        5.1736964001
  H        19.9800037353        9.3564556211        6.7497844587
  H         8.6520558967        6.9290818498        7.5838676047
  H        14.6578846350       10.0456804084        4.2865597139
  H        13.0429684724       10.0631211590        4.9127029737
  H        14.0874370002       11.5361735166        5.2391737336
  H        10.2030283192       10.6108618724       10.6728363633
      57
 i =     1565, time =      782.500, E =      -287.9831126863
  C        16.9333243769       10.2113644619        5.5590772213
  C        16.1499543143        9.8261221309        6.5925936233
  C        16.7636036091        9.4968830230        7.8297503528
  C        18.1373879841        9.2431454652        7.8949600509
  C        18.9256476404        9.4914653668        6.7553807112
  C        18.3375179198        9.9969324462        5.6187817701
  C        15.9560226744        9.2224583509        8.9875369112
  C        14.5162503575        9.4198371152        8.9154984353
  C        13.9762651907       10.1890749432        7.7379728326
  C        14.6349048536        9.7032430638        6.3863920865
  C        13.6720603297        9.1174987245        9.9354782337
  C        12.1671961396        9.1770337033        9.8967842998
  C        11.6970348774       10.2496763232        8.8753486725
  C        12.4352359981       10.1569177438        7.5589188102
  C        11.6648795018        7.6812114758        9.4934272829
  C        10.5877637160        7.6274690399        8.5072143982
  C         9.7568164195        8.7119795341        8.0971894963
  C        10.1976785750       10.0917147739        8.6355768515
  N         9.4306896231       10.5031500081        9.9615458246
  C         8.8406656186       11.8378448621        9.6837927043
  O        11.5763275165        9.4779056857       11.1860043157
  O        12.1614962635        6.6925771650       10.0078788720
  C        10.2564775852        6.2383209591        8.1322861840
  O         9.0340447836        6.0049026108        7.6994606385
  O         8.7450752162        8.6030474044        7.3121243790
  O        14.0749599723        8.7048048823       11.1493942490
  O        14.4008072790        8.2409073135        6.3387183455
  O        16.4721558815        8.6663064524       10.0599023730
  O        18.6946957264        8.7943981949        9.0289043184
  N        11.0654125923        5.1953748410        8.1109513106
  C         8.4238749855        9.5093221227       10.5603704655
  H        16.6156275725       10.5409723382        4.5800020323
  H        18.9639256448       10.2074265744        4.8062036430
  H         9.9245652978       10.8739683350        7.9477644282
  H        15.1649660053        7.8785189576        5.8753504454
  H        14.2389573048       11.2781716390        7.7937708482
  H        12.1843416501       10.9222806253        6.7586339127
  H        12.1861298068        9.1805403651        7.1731540886
  H        17.9078067422        8.6546558135        9.7087859544
  H        15.1352891111        8.6639498126       11.0485650476
  H         8.8044053255        8.5295712982       10.2946776536
  H         8.4151030400        9.7079199017       11.6174891677
  H         7.4773592144        9.8459143930       10.1724498999
  H         9.6620544902       12.5397753492        9.5112128400
  H         8.1142225542       11.7746423118        8.8840877366
  H         8.3869190970       12.2522468588       10.6030058415
  H        10.6767207762        4.3153833363        7.7363469386
  H        11.9249602810        5.2161814249        8.5446626598
  H        12.1289965341        9.1291700706       11.8854093107
  H        11.8535137030       11.2663543736        9.2727973381
  C        14.0893493675       10.3791966603        5.1712383755
  H        19.9949701794        9.3497418647        6.7588082500
  H         8.6594357988        6.9353956914        7.5720499455
  H        14.6551142889       10.0568561052        4.2990584524
  H        13.0468868648       10.0620143013        4.9262329840
  H        14.0863838729       11.5172768242        5.2335341878
  H        10.2038214659       10.6039674383       10.6846891054
      57
 i =     1566, time =      783.000, E =      -287.9836466034
  C        16.9369329619       10.2096348450        5.5554296542
  C        16.1482993848        9.8234721854        6.5924957717
  C        16.7620024032        9.4965231528        7.8298036049
  C        18.1386261012        9.2386295961        7.8943167211
  C        18.9270570577        9.4919828735        6.7521354220
  C        18.3363576407        9.9948978613        5.6194835008
  C        15.9537778676        9.2263607282        8.9911281603
  C        14.5151126435        9.4225016870        8.9167088791
  C        13.9762448367       10.1942483009        7.7420747397
  C        14.6354734595        9.7018820997        6.3865901126
  C        13.6704925470        9.1180346001        9.9366094009
  C        12.1673903006        9.1745999256        9.8955194875
  C        11.7013613462       10.2494970906        8.8765747111
  C        12.4358463067       10.1536779573        7.5563414271
  C        11.6650859854        7.6821869992        9.4915080889
  C        10.5907296846        7.6300921933        8.5055100060
  C         9.7548586899        8.7074976385        8.0943382332
  C        10.2004931801       10.0896866747        8.6367851378
  N         9.4304756654       10.5006321340        9.9628128195
  C         8.8399781016       11.8380682322        9.6865809892
  O        11.5809812266        9.4771619981       11.1846809820
  O        12.1596632417        6.6986282719       10.0073586487
  C        10.2573280870        6.2379692803        8.1324744422
  O         9.0330845120        6.0070594598        7.6957639305
  O         8.7398335613        8.6011782147        7.3198406952
  O        14.0717411721        8.7031295764       11.1478220204
  O        14.3977541796        8.2450222732        6.3410702591
  O        16.4732200821        8.6677476246       10.0582852330
  O        18.6955675607        8.7970325368        9.0275387478
  N        11.0643840720        5.1907968338        8.1118440774
  C         8.4217082099        9.5080495231       10.5561752375
  H        16.6170364687       10.5404219614        4.5784691737
  H        18.9711338475       10.2068310636        4.7974996937
  H         9.9167588335       10.8834631768        7.9429938413
  H        15.1711394212        7.8774510892        5.8721337980
  H        14.2384932589       11.2685684084        7.7972897516
  H        12.1944641623       10.9239778954        6.7539035050
  H        12.1743681990        9.1749123050        7.1835717366
  H        17.8986549164        8.6595602405        9.7167995056
  H        15.1253536371        8.6600546443       11.0328360106
  H         8.7978786655        8.5345513674       10.2844618713
  H         8.4146463232        9.7112623671       11.6197148622
  H         7.4870785593        9.8453613731       10.1636780474
  H         9.6641506667       12.5400940847        9.5143974357
  H         8.1204677685       11.7707608485        8.8934324879
  H         8.3987701021       12.2531899161       10.6052495672
  H        10.6735202594        4.3184286111        7.7457710112
  H        11.9173655340        5.2086235769        8.5421502306
  H        12.1374002897        9.1307440016       11.8800782759
  H        11.8489279879       11.2644707104        9.2633107975
  C        14.0926249799       10.3833595481        5.1686439498
  H        20.0103865868        9.3425133165        6.7684453348
  H         8.6653867363        6.9421110635        7.5590710128
  H        14.6529043307       10.0683482915        4.3107218475
  H        13.0520120187       10.0611677512        4.9406690528
  H        14.0858251589       11.4956277751        5.2278274421
  H        10.2032050701       10.5963891218       10.6950466914
      57
 i =     1567, time =      783.500, E =      -287.9828253357
  C        16.9408748659       10.2078330598        5.5515187530
  C        16.1464571777        9.8210187100        6.5923462147
  C        16.7601780697        9.4960506911        7.8299210806
  C        18.1400435477        9.2341354819        7.8937694802
  C        18.9286094927        9.4924859366        6.7489424087
  C        18.3350928401        9.9928694577        5.6203920160
  C        15.9514601609        9.2300279393        8.9948259141
  C        14.5139725250        9.4253710645        8.9178102588
  C        13.9761303610       10.1994276093        7.7458242544
  C        14.6361575824        9.7004065020        6.3872280512
  C        13.6688857278        9.1185443498        9.9379910084
  C        12.1676185599        9.1721184458        9.8941120781
  C        11.7055411519       10.2492991679        8.8778715502
  C        12.4366308316       10.1504448104        7.5536833862
  C        11.6652214644        7.6836183578        9.4894585434
  C        10.5938683042        7.6323639007        8.5036561785
  C         9.7528197608        8.7030244533        8.0915498417
  C        10.2031977129       10.0876795637        8.6380213277
  N         9.4304141101       10.4981312655        9.9641175366
  C         8.8394117187       11.8384241962        9.6897151317
  O        11.5855350870        9.4765029189       11.1832024208
  O        12.1579447995        6.7045830274       10.0069228047
  C        10.2579573813        6.2377905294        8.1328272202
  O         9.0321891264        6.0092653429        7.6919646199
  O         8.7347477077        8.5993200087        7.3277490674
  O        14.0688342711        8.7014477387       11.1461991925
  O        14.3946857318        8.2492086233        6.3433868642
  O        16.4741397295        8.6693082925       10.0566489278
  O        18.6963894146        8.7996826567        9.0262243361
  N        11.0628313963        5.1861602471        8.1124825898
  C         8.4197806343        9.5070815517       10.5519120336
  H        16.6169021692       10.5400119468        4.5769833966
  H        18.9793268772       10.2069917351        4.7865531247
  H         9.9082567458       10.8922364942        7.9373667515
  H        15.1767297515        7.8761715694        5.8690332074
  H        14.2385921102       11.2584791311        7.8015207094
  H        12.2039720611       10.9239034850        6.7521594726
  H        12.1627211317        9.1682093239        7.1921813985
  H        17.8911036296        8.6646500762        9.7230499019
  H        15.1132149225        8.6556143039       11.0178206853
  H         8.7902933173        8.5381025988       10.2746043511
  H         8.4144201836        9.7139209658       11.6230543686
  H         7.4944558589        9.8434293880       10.1536327420
  H         9.6661778570       12.5402279998        9.5160785517
  H         8.1258329376       11.7670233406        8.9014515985
  H         8.4097311642       12.2532720970       10.6073836397
  H        10.6707046424        4.3218136168        7.7556084005
  H        11.9167451143        5.2013897277        8.5433580930
  H        12.1477691956        9.1311988433       11.8763589823
  H        11.8447637232       11.2625771233        9.2550750085
  C        14.0956639478       10.3876257574        5.1660010994
  H        20.0251605055        9.3349543939        6.7786010525
  H         8.6699742418        6.9491708944        7.5448941039
  H        14.6518668985       10.0797617811        4.3205442230
  H        13.0581741812       10.0605081780        4.9558756756
  H        14.0857611714       11.4727487373        5.2221833816
  H        10.2009779815       10.5880758026       10.7036657610
      57
 i =     1568, time =      784.000, E =      -287.9809396864
  C        16.9450506619       10.2059573884        5.5474248324
  C        16.1444854470        9.8187927901        6.5921144645
  C        16.7581591252        9.4954649237        7.8301073712
  C        18.1416066793        9.2297191322        7.8932970550
  C        18.9303742594        9.4929312513        6.7458819008
  C        18.3338354992        9.9908904278        5.6213756980
  C        15.9491048271        9.2334418560        8.9985573525
  C        14.5128304516        9.4284208458        8.9188185627
  C        13.9759072855       10.2044646812        7.7491668130
  C        14.6369513225        9.6988635795        6.3882920601
  C        13.6672425269        9.1190297844        9.9395756601
  C        12.1678838100        9.1696302227        9.8925714523
  C        11.7095104353       10.2490607061        8.8791926728
  C        12.4375813139       10.1472414046        7.5509859158
  C        11.6652739580        7.6855391165        9.4872797647
  C        10.5971254248        7.6342310118        8.5016685419
  C         9.7507594575        8.6986338152        8.0888774804
  C        10.2057353204       10.0857695356        8.6392143369
  N         9.4305211072       10.4956730255        9.9654609937
  C         8.8390459493       11.8388961425        9.6931863425
  O        11.5899714680        9.4759267441       11.1815931308
  O        12.1563636880        6.7103668196       10.0065910298
  C        10.2583652430        6.2377781929        8.1333063754
  O         9.0313717543        6.0115177117        7.6880981892
  O         8.7298301675        8.5974777599        7.3357670091
  O        14.0662407882        8.6997642796       11.1445410731
  O        14.3916848074        8.2533963333        6.3456219389
  O        16.4749110894        8.6709730572       10.0550210526
  O        18.6971388108        8.8023177723        9.0249993993
  N        11.0607943002        5.1815701405        8.1128963431
  C         8.4181298207        9.5064469839       10.5476809628
  H        16.6152933016       10.5397433606        4.5754968027
  H        18.9876230972       10.2076374765        4.7745268749
  H         9.8995333357       10.8994109580        7.9316178895
  H        15.1807304114        7.8751347180        5.8666576924
  H        14.2394189054       11.2490316526        7.8064562128
  H        12.2126530562       10.9220093190        6.7533804286
  H        12.1515176512        9.1606909501        7.1988480153
  H        17.8854569709        8.6699136436        9.7271818379
  H        15.0994551006        8.6506076693       11.0039522773
  H         8.7818786213        8.5398305409       10.2651684894
  H         8.4143220249        9.7156701169       11.6268131690
  H         7.4989040164        9.8403419853       10.1422779713
  H         9.6680202922       12.5400666835        9.5162347771
  H         8.1298072223       11.7634802587        8.9076478496
  H         8.4194674348       12.2526272240       10.6097212156
  H        10.6679173063        4.3246765186        7.7654197952
  H        11.9229170396        5.1945186144        8.5482007101
  H        12.1598954715        9.1306090416       11.8741759358
  H        11.8412013437       11.2610644191        9.2483927649
  C        14.0984162676       10.3918269216        5.1634363704
  H        20.0381061891        9.3273614132        6.7889977744
  H         8.6732257430        6.9563415892        7.5297284588
  H        14.6525929237       10.0905283757        4.3274196778
  H        13.0650391819       10.0599495061        4.9714568948
  H        14.0861790677       11.4508867372        5.2168474376
  H        10.1970900667       10.5791355421       10.7102681326
      57
 i =     1569, time =      784.500, E =      -287.9784215554
  C        16.9494041948       10.2039863445        5.5431785657
  C        16.1424219866        9.8167951340        6.5917719310
  C        16.7559541676        9.4947596947        7.8303659210
  C        18.1432962698        9.2253845125        7.8928690291
  C        18.9324219636        9.4932836068        6.7429968196
  C        18.3326811691        9.9889791311        5.6223158228
  C        15.9467190265        9.2366271049        9.0022962598
  C        14.5116705832        9.4316598065        8.9197647305
  C        13.9755602502       10.2092712480        7.7520955988
  C        14.6378568889        9.6972845026        6.3897715816
  C        13.6655485182        9.1195008253        9.9413274559
  C        12.1681901757        9.1671463030        9.8908916208
  C        11.7132579406       10.2487604107        8.8805091061
  C        12.4386971674       10.1440354556        7.5482656425
  C        11.6652360373        7.6879923511        9.4849508612
  C        10.6004823829        7.6356721680        8.4995430109
  C         9.7487168971        8.6943424547        8.0863411189
  C        10.2080842673       10.0839982187        8.6403162899
  N         9.4308014682       10.4932508158        9.9668502825
  C         8.8389387118       11.8394700489        9.6970084906
  O        11.5943389708        9.4754161015       11.1798738097
  O        12.1549215522        6.7159803172       10.0063763521
  C        10.2585603260        6.2379218617        8.1338753062
  O         9.0306309940        6.0138434960        7.6841524978
  O         8.7250294529        8.5956329606        7.3439082496
  O        14.0639207841        8.6980638622       11.1428464754
  O        14.3887847089        8.2575702565        6.3477630836
  O        16.4755413577        8.6727450493       10.0534084203
  O        18.6978106919        8.8049395464        9.0238811469
  N        11.0583723876        5.1770802945        8.1131598199
  C         8.4167546950        9.5061573209       10.5435200737
  H        16.6123057871       10.5396012520        4.5739750248
  H        18.9952664977       10.2085056608        4.7624277114
  H         9.8909245368       10.9043423046        7.9263149414
  H        15.1824092890        7.8746874065        5.8654542941
  H        14.2411437115       11.2412465943        7.8121291625
  H        12.2203842609       10.9183742309        6.7573934933
  H        12.1409726366        9.1526381901        7.2035928087
  H        17.8818379457        8.6753741806        9.7290223910
  H        15.0846279162        8.6449549809       10.9914598764
  H         8.7727519729        8.5394983458       10.2561223830
  H         8.4142408126        9.7163360470       11.6303510512
  H         7.5001531036        9.8362469057       10.1295531265
  H         9.6695964381       12.5395172250        9.5148832752
  H         8.1320866283       11.7601387572        8.9117826186
  H         8.4277951761       12.2513996105       10.6125958938
  H        10.6647398232        4.3261671082        7.7748795558
  H        11.9346456911        5.1879627898        8.5560937557
  H        12.1734985358        9.1291692003       11.8731685437
  H        11.8383550983       11.2602410559        9.2434286272
  C        14.1008847814       10.3958200528        5.1610284243
  H        20.0484213093        9.3199193114        6.7994674431
  H         8.6752609299        6.9634275494        7.5136363874
  H        14.6555241746       10.1002868556        4.3305713919
  H        13.0722901754       10.0593789046        4.9871872667
  H        14.0870484219       11.4322496958        5.2120100341
  H        10.1915900636       10.5696037013       10.7148025187
      57
 i =     1570, time =      785.000, E =      -287.9760297341
  C        16.9538400147       10.2019172294        5.5388427805
  C        16.1403235651        9.8150425961        6.5912971272
  C        16.7535921801        9.4939349799        7.8306951912
  C        18.1450765989        9.2211743725        7.8924562519
  C        18.9347863714        9.4935077804        6.7403540396
  C        18.3317277324        9.9871674430        5.6230966536
  C        15.9443295692        9.2395793473        9.0059875252
  C        14.5104848593        9.4350683916        8.9206724942
  C        13.9750794363       10.2137253792        7.7545811129
  C        14.6388687852        9.6957150539        6.3916406921
  C        13.6638061432        9.1199648553        9.9431923027
  C        12.1685375488        9.1646986372        9.8890820416
  C        11.7167431032       10.2483851594        8.8817838688
  C        12.4399673440       10.1408082374        7.5455703717
  C        11.6651040599        7.6909920056        9.4824738579
  C        10.6038903503        7.6366578277        8.4972956725
  C         9.7467511200        8.6902000706        8.0839823321
  C        10.2102065265       10.0824100211        8.6412800365
  N         9.4312473644       10.4908765666        9.9682711045
  C         8.8391295531       11.8401255287        9.7011470256
  O        11.5986560089        9.4749526454       11.1780890982
  O        12.1536310364        6.7213790266       10.0062916788
  C        10.2585509026        6.2382083826        8.1344903664
  O         9.0299688591        6.0162511288        7.6801484229
  O         8.7203343384        8.5937819889        7.3521196372
  O        14.0618484381        8.6963457554       11.1411316503
  O        14.3860283839        8.2616858172        6.3497873830
  O        16.4760316055        8.6746133804       10.0518309590
  O        18.6984005679        8.8075279074        9.0228920905
  N        11.0557343635        5.1727786919        8.1133663987
  C         8.4156485093        9.5062192455       10.5394853692
  H        16.6080866183       10.5395602295        4.5724304901
  H        19.0015339145       10.2093565612        4.7512484316
  H         9.8827891076       10.9064960476        7.9219516563
  H        15.1812586623        7.8750697360        5.8657360797
  H        14.2439009012       11.2361156942        7.8185108972
  H        12.2269546493       10.9132329050        6.7638682145
  H        12.1314056725        9.1444662057        7.2064342572
  H        17.8803364499        8.6809869721        9.7284729270
  H        15.0695177737        8.6386182492       10.9806400837
  H         8.7630749764        8.5370133975       10.2475433615
  H         8.4140640463        9.7157694542       11.6330633893
  H         7.4981825817        9.8312568489       10.1156168428
  H         9.6708279884       12.5385133008        9.5120686346
  H         8.1325270925       11.7570420997        8.9137856827
  H         8.4344908986       12.2497398805       10.6162843282
  H        10.6608078410        4.3255053172        7.7836262678
  H        11.9499082452        5.1817393975        8.5660508910
  H        12.1880400522        9.1271639940       11.8728180872
  H        11.8363445563       11.2603290450        9.2403405439
  C        14.1030722628       10.3994185199        5.1588499978
  H        20.0554430270        9.3128478164        6.8097498107
  H         8.6762070506        6.9701481942        7.4968398470
  H        14.6608581133       10.1087143169        4.3295299459
  H        13.0795106456       10.0586778323        5.0027016165
  H        14.0883205755       11.4191920511        5.2078971315
  H        10.1846930085       10.5596199561       10.7173019068
      57
 i =     1571, time =      785.500, E =      -287.9747292322
  C        16.9582544942       10.1997538810        5.5344834740
  C        16.1382513639        9.8135502589        6.5906757603
  C        16.7511091586        9.4929938581        7.8310892280
  C        18.1469062693        9.2171377080        7.8920279015
  C        18.9374728690        9.4935739550        6.7380184248
  C        18.3310602674        9.9854843957        5.6236202291
  C        15.9419656829        9.2422910757        9.0095744205
  C        14.5092659661        9.4386189890        8.9215649455
  C        13.9744629871       10.2177218974        7.7565988231
  C        14.6399784904        9.6942038659        6.3938635210
  C        13.6620239983        9.1204297045        9.9451096693
  C        12.1689230609        9.1623220984        9.8871577922
  C        11.7199266178       10.2479312497        8.8829828286
  C        12.4413765593       10.1375360156        7.5429599407
  C        11.6648799082        7.6945302904        9.4798603425
  C        10.6072935031        7.6371673757        8.4949493312
  C         9.7449244793        8.6862567140        8.0818430358
  C        10.2120685637       10.0810362238        8.6420696092
  N         9.4318380630       10.4885632839        9.9696971781
  C         8.8396319348       11.8408391379        9.7055421135
  O        11.6029365073        9.4745156792       11.1762908724
  O        12.1525021436        6.7265184727       10.0063456232
  C        10.2583494013        6.2386208211        8.1351051164
  O         9.0293855156        6.0187436652        7.6761121320
  O         8.7157385246        8.5919238846        7.3603360946
  O        14.0599931015        8.6946124205       11.1394187511
  O        14.3834449561        8.2656999795        6.3516775650
  O        16.4763830486        8.6765641698       10.0503099687
  O        18.6989097486        8.8100599225        9.0220507862
  N        11.0530662342        5.1687437505        8.1136110089
  C         8.4147853573        9.5066252228       10.5356160771
  H        16.6028290371       10.5395822534        4.5709114371
  H        19.0058505608       10.2099928966        4.7418172091
  H         9.8754323550       10.9055345228        7.9188894022
  H        15.1770614340        7.8763906467        5.8676437320
  H        14.2477530348       11.2343781313        7.8255343148
  H        12.2321414870       10.9069681700        6.7723156235
  H        12.1231375513        9.1366288941        7.2074373473
  H        17.8809641014        8.6866788657        9.7255514081
  H        15.0550181716        8.6315728492       10.9717304127
  H         8.7529927635        8.5324731494       10.2395517209
  H         8.4136827130        9.7138771228       11.6344554819
  H         7.4932784287        9.8254340245       10.1007777215
  H         9.6716606537       12.5370223730        9.5078753245
  H         8.1312006771       11.7542460874        8.9138304788
  H         8.4393882775       12.2477893143       10.6209844403
  H        10.6558641301        4.3221529739        7.7913910915
  H        11.9663817504        5.1758840987        8.5769356322
  H        12.2028761716        9.1249224121       11.8725220958
  H        11.8352594858       11.2614173876        9.2392075776
  C        14.1050045852       10.4024551800        5.1569416883
  H        20.0587798852        9.3063378002        6.8195783183
  H         8.6762193334        6.9762152093        7.4796176070
  H        14.6684777842       10.1156476931        4.3242965786
  H        13.0862594222       10.0577309467        5.0176175102
  H        14.0899381185       11.4136192247        5.2046994535
  H        10.1767577905       10.5493637890       10.7179460373
      57
 i =     1572, time =      786.000, E =      -287.9751817012
  C        16.9625824573       10.1974852569        5.5301260679
  C        16.1362490601        9.8123165391        6.5898950804
  C        16.7485229979        9.4919332726        7.8315415757
  C        18.1487572406        9.2132891626        7.8915483623
  C        18.9404845611        9.4934595342        6.7360273463
  C        18.3307414215        9.9839385689        5.6238157999
  C        15.9396350049        9.2447782738        9.0130345986
  C        14.5079962625        9.4423113658        8.9224720459
  C        13.9737135324       10.2212229071        7.7581495356
  C        14.6411853995        9.6927862546        6.3964174994
  C        13.6601997330        9.1209073359        9.9470343869
  C        12.1693448229        9.1600306053        9.8851200986
  C        11.7228021681       10.2474009928        8.8840875973
  C        12.4429201042       10.1341623744        7.5404791881
  C        11.6645691391        7.6986116906        9.4771061946
  C        10.6106644739        7.6371945736        8.4925084080
  C         9.7432819270        8.6825233268        8.0799443113
  C        10.2136605152       10.0798812447        8.6426684272
  N         9.4325468150       10.4863025649        9.9711050210
  C         8.8404386233       11.8415926203        9.7101565477
  O        11.6072266005        9.4740810684       11.1745146096
  O        12.1515310610        6.7314046078       10.0065423803
  C        10.2579697658        6.2391427273        8.1356791791
  O         9.0288746033        6.0213415965        7.6720384398
  O         8.7112012984        8.5900433789        7.3685599134
  O        14.0583041349        8.6928527707       11.1377181144
  O        14.3810240024        8.2696116295        6.3534414989
  O        16.4766002223        8.6785984870       10.0488521713
  O        18.6993496845        8.8125349617        9.0213635576
  N        11.0505110347        5.1649955218        8.1139751707
  C         8.4141149898        9.5073562459       10.5318957696
  H        16.5967132333       10.5396194462        4.5694807025
  H        19.0078574197       10.2102744958        4.7346708755
  H         9.8690247193       10.9013111664        7.9173226886
  H        15.1698516951        7.8786360403        5.8711620497
  H        14.2526973541       11.2363824183        7.8331568551
  H        12.2357698494       10.9000304870        6.7821955661
  H        12.1163903843        9.1294960656        7.2067100461
  H        17.8836699680        8.6924078258        9.7203575774
  H        15.0419297676        8.6237414888       10.9648144265
  H         8.7425361846        8.5261143094       10.2322287349
  H         8.4129927429        9.7106089840       11.6341869129
  H         7.4859404498        9.8187475018       10.0853286625
  H         9.6720751346       12.5350333477        9.5023843206
  H         8.1283613536       11.7517908310        8.9123092230
  H         8.4424391177       12.2456468083       10.6268327730
  H        10.6497694147        4.3158988298        7.7981154831
  H        11.9820128789        5.1703935059        8.5877689606
  H        12.2174835473        9.1227479178       11.8716898946
  H        11.8351475292       11.2634596345        9.2400145458
  C        14.1067459247       10.4048483669        5.1552938207
  H        20.0583487406        9.3004808725        6.8287892075
  H         8.6754691540        6.9814143516        7.4621280746
  H        14.6780291515       10.1211543562        4.3152868823
  H        13.0921716392       10.0564315242        5.0316979382
  H        14.0918622558       11.4164971136        5.2025132531
  H        10.1681948775       10.5389452010       10.7170597446
      57
 i =     1573, time =      786.500, E =      -287.9772759947
  C        16.9668274653       10.1950658524        5.5257246714
  C        16.1343299141        9.8113216997        6.5889337975
  C        16.7458117594        9.4907331090        7.8320502599
  C        18.1506290965        9.2095865047        7.8909730475
  C        18.9438529289        9.4931438402        6.7343847187
  C        18.3308183071        9.9825107034        5.6236330482
  C        15.9373074449        9.2470918429        9.0164011916
  C        14.5066380122        9.4462033349        8.9234368106
  C        13.9728307656       10.2242744703        7.7592576442
  C        14.6425080532        9.6914761444        6.3993216118
  C        13.6583064236        9.1214170715        9.9489519068
  C        12.1698059382        9.1578033646        9.8829384223
  C        11.7254081072       10.2467965467        8.8851008925
  C        12.4446192595       10.1305756237        7.5381422117
  C        11.6641766119        7.7032967602        9.4741684182
  C        10.6140271192        7.6367336675        8.4899398339
  C         9.7418434702        8.6789512292        8.0782779173
  C        10.2150002903       10.0789209518        8.6430780327
  N         9.4333504737       10.4840504915        9.9724844313
  C         8.8415391401       11.8423804879        9.7150206172
  O        11.6116320952        9.4736204189       11.1727632414
  O        12.1506983032        6.7361221332       10.0068867427
  C        10.2574200819        6.2397655438        8.1361805022
  O         9.0284223055        6.0241029927        7.6678551321
  O         8.7066185235        8.5880982847        7.3769192517
  O        14.0567072061        8.6910288698       11.1360157218
  O        14.3787030380        8.2734870031        6.3551214458
  O        16.4766884291        8.6807479805       10.0474428861
  O        18.6997430861        8.8149908350        9.0208236877
  N        11.0481357795        5.1614728057        8.1145245970
  C         8.4135678989        9.5083957616       10.5282320439
  H        16.5898325392       10.5396176476        4.5681996941
  H        19.0073628680       10.2101112533        4.7300627439
  H         9.8635792862       10.8937443355        7.9173117758
  H        15.1597736622        7.8817091851        5.8761920087
  H        14.2587117644       11.2421440094        7.8414252695
  H        12.2377013137       10.8928454050        6.7930549297
  H        12.1112699026        9.1232891629        7.2043392623
  H        17.8884164116        8.6982064372        9.7129727548
  H        15.0308457064        8.6149211749       10.9598307971
  H         8.7315461968        8.5181936290       10.2255755533
  H         8.4118840543        9.7058970064       11.6320351092
  H         7.4766953717        9.8110258628       10.0693921998
  H         9.6720777161       12.5325276136        9.4955961339
  H         8.1243386056       11.7496894062        8.9097284461
  H         8.4436902907       12.2433395195       10.6339602872
  H        10.6424557750        4.3067863980        7.8039815031
  H        11.9953243871        5.1651933962        8.5979085011
  H        12.2316119918        9.1208724674       11.8697896848
  H        11.8360419541       11.2663193615        9.2427145881
  C        14.1083983935       10.4066251134        5.1538488274
  H        20.0542628028        9.2952425988        6.8373779895
  H         8.6741092948        6.9856322589        7.4442674301
  H        14.6890955965       10.1255020740        4.3030810829
  H        13.0970102359       10.0546765094        5.0449386225
  H        14.0941014613       11.4278420631        5.2013382851
  H        10.1593734292       10.5283182061       10.7150516186
      57
 i =     1574, time =      787.000, E =      -287.9801421776
  C        16.9708922146       10.1925065247        5.5213357991
  C        16.1325552075        9.8105733386        6.5877949506
  C        16.7430176517        9.4893998191        7.8325991026
  C        18.1524755223        9.2060805724        7.8902684929
  C        18.9475136138        9.4926153966        6.7331346021
  C        18.3313308599        9.9812131939        5.6230384107
  C        15.9350069357        9.2492223505        9.0196264312
  C        14.5051848839        9.4502626449        8.9244787460
  C        13.9718432115       10.2268738886        7.7599159590
  C        14.6439348040        9.6903211487        6.4025306721
  C        13.6563659877        9.1219658710        9.9508031816
  C        12.1702972986        9.1556747547        9.8806322984
  C        11.7277171759       10.2461405513        8.8860036346
  C        12.4464584371       10.1267482375        7.5360266653
  C        11.6637198870        7.7085333641        9.4710761769
  C        10.6173235944        7.6357842406        8.4872713186
  C         9.7406653624        8.6755776585        8.0768777898
  C        10.2160741385       10.0781459389        8.6432971434
  N         9.4342015241       10.4818170917        9.9737842383
  C         8.8428881238       11.8431801856        9.7200517298
  O        11.6161455657        9.4731195893       11.1710752254
  O        12.1500044641        6.7406446828       10.0073744307
  C        10.2567199122        6.2404667445        8.1365627025
  O         9.0280271334        6.0270184276        7.6635909359
  O         8.7020003395        8.5860953275        7.3853440049
  O        14.0551735722        8.6891457134       11.1343392772
  O        14.3764614969        8.2773062511        6.3567260893
  O        16.4766468837        8.6829960244       10.0461034458
  O        18.7001078254        8.8174065122        9.0204359971
  N        11.0460268934        5.1581789681        8.1152923578
  C         8.4130837599        9.5096966634       10.5246052019
  H        16.5824432200       10.5395176788        4.5671744405
  H        19.0042887799       10.2094552348        4.7282204314
  H         9.8591911605       10.8830254544        7.9188251844
  H        15.1474054765        7.8853262017        5.8823895537
  H        14.2655406775       11.2512239311        7.8501603470
  H        12.2377178285       10.8860671073        6.8041489551
  H        12.1080052921        9.1183331086        7.2004366234
  H        17.8950350665        8.7039538700        9.7037033765
  H        15.0225751027        8.6051118844       10.9568325743
  H         8.7201072785        8.5092336501       10.2197844521
  H         8.4102724156        9.6998018781       11.6279303535
  H         7.4663512953        9.8022608141       10.0535122559
  H         9.6716870463       12.5295626594        9.4876659565
  H         8.1196186613       11.7480156026        8.9067323067
  H         8.4431897213       12.2409078669       10.6422380206
  H        10.6341781468        4.2953827346        7.8091424782
  H        12.0048683209        5.1603470968        8.6066471004
  H        12.2447430106        9.1195228446       11.8664297342
  H        11.8379555373       11.2696934802        9.2471771032
  C        14.1100268755       10.4078368821        5.1525725214
  H        20.0468995772        9.2906834279        6.8451475895
  H         8.6723103306        6.9886689016        7.4263621183
  H        14.7008711315       10.1289146646        4.2887153339
  H        13.1004727293       10.0524357145        5.0570232483
  H        14.0966292540       11.4465044055        5.2011526282
  H        10.1509489614       10.5176894041       10.7124497202
      57
 i =     1575, time =      787.500, E =      -287.9826886348
  C        16.9747082165       10.1898070068        5.5169903319
  C        16.1309743449        9.8100703109        6.5864825405
  C        16.7401701404        9.4879350282        7.8331714583
  C        18.1542597784        9.2028012614        7.8893993704
  C        18.9513957280        9.4918689219        6.7323015557
  C        18.3323022300        9.9800446168        5.6220208605
  C        15.9327423884        9.2511732488        9.0226836514
  C        14.5036251730        9.4544764790        8.9256198776
  C        13.9707843639       10.2290664343        7.7601308680
  C        14.6454593633        9.6893600849        6.4060112706
  C        13.6543957066        9.1225619133        9.9525426900
  C        12.1708101355        9.1536669675        9.8782109114
  C        11.7297206729       10.2454579241        8.8867869186
  C        12.4484305730       10.1226432548        7.5341957913
  C        11.6632197920        7.7142779761        9.4678493658
  C        10.6205144099        7.6343513503        8.4845187393
  C         9.7397903111        8.6724160474        8.0757633158
  C        10.2168838000       10.0775278377        8.6433393058
  N         9.4350524742       10.4796003378        9.9749568721
  C         8.8444348894       11.8439752240        9.7251964176
  O        11.6207707753        9.4725669130       11.1694708198
  O        12.1494420210        6.7449779969       10.0079980474
  C        10.2558889077        6.2412253704        8.1367829847
  O         9.0276852343        6.0300871995        7.6592543159
  O         8.6973353466        8.5840349360        7.3938105416
  O        14.0536758935        8.6871985474       11.1327066736
  O        14.3742508591        8.2810787481        6.3582820453
  O        16.4764749907        8.6853372070       10.0448460754
  O        18.7004703944        8.8197753254        9.0201956730
  N        11.0442167042        5.1550775296        8.1162923103
  C         8.4125969263        9.5112050888       10.5209631419
  H        16.5747745317       10.5392608771        4.5665012354
  H        18.9987256677       10.2083087740        4.7291357273
  H         9.8558448968       10.8694884402        7.9216921467
  H        15.1335235608        7.8890895650        5.8892821096
  H        14.2728600566       11.2628673881        7.8591840565
  H        12.2356414507       10.8803145667        6.8147944192
  H        12.1067433139        9.1148273401        7.1951088586
  H        17.9032925656        8.7095454572        9.6929333661
  H        15.0176645171        8.5942967174       10.9557985149
  H         8.7082527365        8.4997869143       10.2150087192
  H         8.4080801199        9.6924122621       11.6219467633
  H         7.4556984020        9.7924337059       10.0381580299
  H         9.6709420146       12.5262086791        9.4787383310
  H         8.1146995176       11.7468248111        8.9039861993
  H         8.4410715494       12.2383440121       10.6514571103
  H        10.6252964415        4.2825063511        7.8138802737
  H        12.0096930000        5.1558889941        8.6135345011
  H        12.2565495130        9.1188433522       11.8613624618
  H        11.8408807972       11.2732052696        9.2532243548
  C        14.1117003433       10.4086089920        5.1514156176
  H        20.0368823423        9.2867827466        6.8519869937
  H         8.6702310144        6.9903992831        7.4086471774
  H        14.7125409888       10.1316816962        4.2732739165
  H        13.1023987630       10.0497252045        5.0677415500
  H        14.0994337934       11.4705482817        5.2018647831
  H        10.1435685036       10.5072007794       10.7098330203
      57
 i =     1576, time =      788.000, E =      -287.9840971357
  C        16.9782004494       10.1869788935        5.5127345026
  C        16.1296400159        9.8098102036        6.5850113429
  C        16.7373108637        9.4863475530        7.8337458475
  C        18.1559388622        9.1997892050        7.8883367127
  C        18.9553901677        9.4909102990        6.7319015725
  C        18.3337338042        9.9790019349        5.6205972141
  C        15.9305286548        9.2529411673        9.0255368466
  C        14.5019558457        9.4588146997        8.9268742949
  C        13.9696983335       10.2309101913        7.7599147355
  C        14.6470677844        9.6886330018        6.4097131197
  C        13.6524258401        9.1232088737        9.9541234374
  C        12.1713318924        9.1518093754        9.8756934560
  C        11.7314062624       10.2447784335        8.8874429834
  C        12.4505195464       10.1182565134        7.5327115403
  C        11.6627031572        7.7204504823        9.4645256941
  C        10.6235490502        7.6324529833        8.4817102559
  C         9.7392572405        8.6694873273        8.0749526680
  C        10.2174361850       10.0770273027        8.6432306831
  N         9.4358534082       10.4774073771        9.9759513420
  C         8.8461173642       11.8447483145        9.7303887632
  O        11.6254798558        9.4719585882       11.1679670729
  O        12.1490024957        6.7491173471       10.0087433186
  C        10.2549517218        6.2420171347        8.1367994176
  O         9.0273948607        6.0332910410        7.6548718766
  O         8.6926314627        8.5819292797        7.4022630905
  O        14.0522079692        8.6851897811       11.1311398611
  O        14.3720191614        8.2848066513        6.3598173455
  O        16.4761727153        8.6877561733       10.0436880506
  O        18.7008627773        8.8220829669        9.0200908810
  N        11.0427086845        5.1521325722        8.1175165538
  C         8.4120462408        9.5128525096       10.5172600974
  H        16.5670845324       10.5387949138        4.5662633481
  H        18.9909551688       10.2067307170        4.7325828847
  H         9.8534532505       10.8536955631        7.9255899708
  H        15.1191609935        7.8924790933        5.8962446163
  H        14.2802523092       11.2760533437        7.8682490278
  H        12.2313519474       10.8761526479        6.8243498069
  H        12.1075743284        9.1128795195        7.1884852682
  H        17.9128161866        8.7148407369        9.6812103619
  H        15.0163836803        8.5825461043       10.9566804910
  H         8.6960806517        8.4904633307       10.2114016428
  H         8.4052513898        9.6838925112       11.6143299986
  H         7.4455259590        9.7816112524       10.0238281687
  H         9.6698988072       12.5225688231        9.4690141342
  H         8.1100758494       11.7461635340        8.9021346412
  H         8.4375479665       12.2356212466       10.6612752909
  H        10.6162863833        4.2691868819        7.8185005329
  H        12.0092423610        5.1518643808        8.6182913516
  H        12.2667978270        9.1188997886       11.8545317911
  H        11.8447769223       11.2764161938        9.2606082782
  C        14.1134679636       10.4090947411        5.1503343930
  H        20.0251259696        9.2834797772        6.8578057198
  H         8.6680277737        6.9907457703        7.3914274919
  H        14.7232687114       10.1340792191        4.2578896040
  H        13.1027628212       10.0466340072        5.0768793622
  H        14.1024869562       11.4975290419        5.2033408217
  H        10.1378788842       10.4970177259       10.7077839362
      57
 i =     1577, time =      788.500, E =      -287.9841051431
  C        16.9813276842       10.1840167957        5.5085856499
  C        16.1285914591        9.8097852018        6.5833921525
  C        16.7344634211        9.4846377620        7.8343025831
  C        18.1574828102        9.1970618393        7.8870500492
  C        18.9593934327        9.4897480539        6.7319342767
  C        18.3356161739        9.9780689562        5.6188001626
  C        15.9283631523        9.2545355605        9.0281716242
  C        14.5001666487        9.4632743418        8.9282597302
  C        13.9686250612       10.2324862936        7.7592856704
  C        14.6487546088        9.6881711556        6.4136062005
  C        13.6504787778        9.1239119145        9.9555153802
  C        12.1718518576        9.1501181785        9.8730836289
  C        11.7327772696       10.2441263781        8.8879720207
  C        12.4527197695       10.1135799269        7.5316103316
  C        11.6621966746        7.7269969082        9.4611261108
  C        10.6263995087        7.6301030014        8.4788570824
  C         9.7390917918        8.6667883114        8.0744515592
  C        10.2177509522       10.0765890978        8.6430097301
  N         9.4365663653       10.4752320693        9.9767305652
  C         8.8478836632       11.8454896565        9.7356060257
  O        11.6302615707        9.4712930922       11.1665618957
  O        12.1486716157        6.7530913293       10.0095966413
  C        10.2539291561        6.2428223579        8.1365736858
  O         9.0271530326        6.0366266415        7.6504442249
  O         8.6878677266        8.5797784976        7.4107058918
  O        14.0507719461        8.6831086021       11.1296474070
  O        14.3696942605        8.2885211963        6.3613742665
  O        16.4757385865        8.6902514542       10.0426389291
  O        18.7013265102        8.8243320797        9.0200998016
  N        11.0414660536        5.1492869502        8.1189508954
  C         8.4113733846        9.5145758312       10.5134236065
  H        16.5595702462       10.5380748127        4.5665143290
  H        18.9813812324       10.2048235826        4.7381359501
  H         9.8518248671       10.8362781883        7.9300793415
  H        15.1053680340        7.8949366265        5.9026287564
  H        14.2873238061       11.2897565244        7.8771455139
  H        12.2247796910       10.8739558001        6.8323997884
  H        12.1105228469        9.1124679212        7.1806527616
  H        17.9231677152        8.7197220052        9.6691298475
  H        15.0186445173        8.5699152072       10.9594081918
  H         8.6836381507        8.4817829586       10.2090564117
  H         8.4017278206        9.6743943464       11.6054149086
  H         7.4364591213        9.7698478051       10.0108633237
  H         9.6686161240       12.5187365694        9.4586509501
  H         8.1061469975       11.7460540247        8.9017249134
  H         8.4328679635       12.2326779493       10.6713455827
  H        10.6075848649        4.2563954367        7.8233328911
  H        12.0033614928        5.1482808668        8.6208607832
  H        12.2754744864        9.1196736557       11.8460167695
  H        11.8496064582       11.2789040168        9.2690932466
  C        14.1153714785       10.4094514185        5.1492846805
  H        20.0126930042        9.2806367703        6.8626052452
  H         8.6658258804        6.9896978226        7.3748876902
  H        14.7323819059       10.1363664290        4.2434951305
  H        13.1016968687       10.0432933326        5.0843253173
  H        14.1057695594       11.5251525172        5.2054367950
  H        10.1343813626       10.4872146851       10.7067853098
      57
 i =     1578, time =      789.000, E =      -287.9829491142
  C        16.9840188542       10.1809552122        5.5046154201
  C        16.1278764801        9.8099850540        6.5816617172
  C        16.7316888552        9.4828300734        7.8348134252
  C        18.1588441021        9.1946688278        7.8855328307
  C        18.9632354213        9.4884135768        6.7323864619
  C        18.3378959912        9.9772361238        5.6167093311
  C        15.9262692548        9.2559457504        9.0305408771
  C        14.4982748959        9.4677930692        8.9297708463
  C        13.9676179492       10.2338552303        7.7582748401
  C        14.6504906310        9.6880077758        6.4176062631
  C        13.6486065974        9.1246640897        9.9566772808
  C        12.1723514227        9.1486309689        9.8704198489
  C        11.7338223789       10.2435307066        8.8883697023
  C        12.4549924529       10.1086959680        7.5309233269
  C        11.6617355194        7.7337664804        9.4577197845
  C        10.6290036447        7.6273528160        8.4760090213
  C         9.7393107984        8.6643474304        8.0742657502
  C        10.2178514178       10.0761537679        8.6427291481
  N         9.4371561474       10.4730982367        9.9772598478
  C         8.8496624773       11.8461819012        9.7407662887
  O        11.6350291323        9.4705838577       11.1652635273
  O        12.1484375776        6.7568806341       10.0105302641
  C        10.2528563515        6.2436108896        8.1360741124
  O         9.0269611071        6.0400420194        7.6460320367
  O         8.6830910043        8.5776111257        7.4190349492
  O        14.0494061254        8.6809706603       11.1282544506
  O        14.3672386125        8.2922045547        6.3629733186
  O        16.4751776099        8.6927875286       10.0417221866
  O        18.7019032937        8.8264975464        9.0201914376
  N        11.0404440961        5.1465275149        8.1205515352
  C         8.4105379346        9.5162885870       10.5094340555
  H        16.5525072554       10.5370787050        4.5672683416
  H        18.9706921547       10.2027671807        4.7450851832
  H         9.8507102285       10.8182376323        7.9345368888
  H        15.0933379772        7.8958877887        5.9077239531
  H        14.2936022411       11.3028045628        7.8855405524
  H        12.2160348671       10.8739005501        6.8386426580
  H        12.1155083652        9.1134643162        7.1717945758
  H        17.9336463719        8.7239978790        9.6575510750
  H        15.0239997374        8.5566912470       10.9638540891
  H         8.6711685855        8.4743085116       10.2080531476
  H         8.3975116371        9.6642247468       11.5957635288
  H         7.4291092294        9.7574082455        9.9996924182
  H         9.6671711243       12.5148611880        9.4479566515
  H         8.1032715557       11.7464988044        8.9031920183
  H         8.4273800508       12.2294866824       10.6811579825
  H        10.5997077065        4.2451788795        7.8285982606
  H        11.9923536445        5.1451803595        8.6213350861
  H        12.2826037584        9.1210552960       11.8361776435
  H        11.8552517980       11.2802475624        9.2783149386
  C        14.1174067781       10.4098109973        5.1482464415
  H        20.0009628923        9.2781085666        6.8663735553
  H         8.6637580761        6.9873207323        7.3594130582
  H        14.7392234447       10.1387211836        4.2310555769
  H        13.0994855063       10.0399298033        5.0899089428
  H        14.1092086167       11.5510255031        5.2079804484
  H        10.1334460159       10.4779689426       10.7071707209
      57
 i =     1579, time =      789.500, E =      -287.9810849987
  C        16.9862970387       10.1777394619        5.5007771062
  C        16.1275136989        9.8104017042        6.5798101373
  C        16.7289652733        9.4808975811        7.8352650419
  C        18.1600201131        9.1925828664        7.8837438514
  C        18.9668561341        9.4869057580        6.7332443639
  C        18.3405665406        9.9764636785        5.6143655391
  C        15.9242058121        9.2572046803        9.0326707290
  C        14.4962470449        9.4724411121        8.9314411546
  C        13.9666968947       10.2351123386        7.7568894803
  C        14.6522964009        9.6881648529        6.4217438908
  C        13.6468084756        9.1254774932        9.9576108988
  C        12.1728262604        9.1473391782        9.8676626416
  C        11.7345660299       10.2429962962        8.8886457166
  C        12.4573601250       10.1035745058        7.5306374258
  C        11.6613414731        7.7407984344        9.4542774957
  C        10.6313817309        7.6241808886        8.4731322956
  C         9.7399241140        8.6621160773        8.0743873191
  C        10.2177714363       10.0756426789        8.6424421668
  N         9.4376217674       10.4709676498        9.9775384472
  C         8.8514420509       11.8468302303        9.7459487759
  O        11.6398271563        9.4698293475       11.1640340836
  O        12.1482799441        6.7605821562       10.0115415274
  C        10.2517376212        6.2443763534        8.1352605321
  O         9.0268157269        6.0435814117        7.6415666194
  O         8.6782147368        8.5753886116        7.4273934930
  O        14.0481215517        8.6787279597       11.1269419386
  O        14.3645582643        8.2959414615        6.3646739471
  O        16.4744802435        8.6954018310       10.0409336440
  O        18.7026553604        8.8286204062        9.0203292260
  N        11.0395450147        5.1437712752        8.1223115292
  C         8.4094864981        9.5179580283       10.5051619860
  H        16.5459321567       10.5357728272        4.5685175740
  H        18.9594071286       10.2007296486        4.7527258151
  H         9.8497602237       10.8001414064        7.9383769103
  H        15.0836792989        7.8949108579        5.9111109698
  H        14.2988483695       11.3145328534        7.8933595594
  H        12.2050883068       10.8758898138        6.8432127353
  H        12.1225225821        9.1156578555        7.1618283568
  H        17.9437545946        8.7276033954        9.6470547989
  H        15.0318776278        8.5428376304       10.9699838914
  H         8.6585814447        8.4682726635       10.2083839602
  H         8.3924982948        9.6534140634       11.5857312741
  H         7.4237071736        9.7442453059        9.9903103959
  H         9.6655950577       12.5109762714        9.4369358393
  H         8.1016084822       11.7474882406        8.9068656415
  H         8.4212945061       12.2259350380       10.6904992579
  H        10.5928607915        4.2360719799        7.8346031492
  H        11.9766099910        5.1424967881        8.6200205721
  H        12.2885723264        9.1228987714       11.8252431084
  H        11.8617435121       11.2801366170        9.2881732519
  C        14.1196091943       10.4102868526        5.1471807909
  H        19.9910145912        9.2756468300        6.8692566038
  H         8.6618687825        6.9836803483        7.3448970480
  H        14.7435075456       10.1413325073        4.2209699050
  H        13.0964635643       10.0367064306        5.0936736242
  H        14.1128237409       11.5739161082        5.2108809157
  H        10.1351708564       10.4691567493       10.7090583179
      57
 i =     1580, time =      790.000, E =      -287.9790636083
  C        16.9881237685       10.1744016467        5.4971346543
  C        16.1275336641        9.8110184525        6.5778796978
  C        16.7263472083        9.4788658396        7.8356301377
  C        18.1609747900        9.1908373885        7.8816959135
  C        18.9700969552        9.4852649656        6.7344701616
  C        18.3435394572        9.9757307331        5.6118868437
  C        15.9221883280        9.2583075335        9.0345232133
  C        14.4941076435        9.4771613172        8.9332562415
  C        13.9659047059       10.2363049255        7.7551696130
  C        14.6541427881        9.6886626632        6.4259346709
  C        13.6451372067        9.1263402895        9.9582935347
  C        12.1732581183        9.1462737915        9.8648477495
  C        11.7350074159       10.2425369088        8.8887998399
  C        12.4597754292       10.0983509166        7.5307371097
  C        11.6610481891        7.7479345470        9.4508663493
  C        10.6334866600        7.6206498794        8.4702734732
  C         9.7409222064        8.6601098289        8.0748065048
  C        10.2175466602       10.0749884846        8.6422140782
  N         9.4379636197       10.4688625890        9.9775700947
  C         8.8531701385       11.8474219477        9.7510950559
  O        11.6445606322        9.4690528747       11.1628652534
  O        12.1481838142        6.7641893336       10.0126001140
  C        10.2506074931        6.2450913488        8.1341127892
  O         9.0267201526        6.0471896802        7.6371027772
  O         8.6732959157        8.5731279297        7.4356903687
  O        14.0469751655        8.6763924460       11.1257279630
  O        14.3616540965        8.2997005556        6.3664760440
  O        16.4736548968        8.6980585773       10.0402942897
  O        18.7036285057        8.8306827754        9.0204688302
  N        11.0386778321        5.1410273112        8.1241686741
  C         8.4082016236        9.5195095722       10.5006020034
  H        16.5400449161       10.5341696257        4.5701870798
  H        18.9484590861       10.1989771135        4.7599973261
  H         9.8486197239       10.7830925745        7.9408470196
  H        15.0769452103        7.8917783408        5.9124717436
  H        14.3027099941       11.3240799691        7.9003122399
  H        12.1922733172       10.8795700677        6.8462984573
  H        12.1313517299        9.1187151594        7.1509135516
  H        17.9526484896        8.7303619134        9.6385484023
  H        15.0413706285        8.5287445981       10.9775945216
  H         8.6461703079        8.4639903838       10.2100100969
  H         8.3867175091        9.6422906912       11.5759774311
  H         7.4205190832        9.7307087122        9.9829180062
  H         9.6639508694       12.5072164662        9.4259035029
  H         8.1012779123       11.7489762744        8.9128809002
  H         8.4149813559       12.2220188336       10.6989180341
  H        10.5873717098        4.2296993467        7.8414264638
  H        11.9572553922        5.1402364817        8.6174224303
  H        12.2937002978        9.1249539459       11.8138496031
  H        11.8689391581       11.2783130500        9.2983131210
  C        14.1219393017       10.4109528147        5.1460902269
  H        19.9841644883        9.2730736658        6.8713226738
  H         8.6602297713        6.9789787584        7.3316281494
  H        14.7449271517       10.1442649120        4.2137808423
  H        13.0931024580       10.0338982058        5.0955507229
  H        14.1165327284       11.5922769286        5.2139870784
  H        10.1394217768       10.4608908772       10.7123114623
      57
 i =     1581, time =      790.500, E =      -287.9774124630
  C        16.9895014933       10.1709328227        5.4937024693
  C        16.1279552996        9.8118223132        6.5758912235
  C        16.7238526912        9.4767366891        7.8358879319
  C        18.1616913547        9.1894338289        7.8793902096
  C        18.9728689426        9.4835121375        6.7360302137
  C        18.3467495433        9.9750042143        5.6093713876
  C        15.9202045912        9.2592665441        9.0360888272
  C        14.4918597284        9.4819561858        8.9352183762
  C        13.9652663048       10.2374842307        7.7531393833
  C        14.6560235948        9.6895184773        6.4301455323
  C        13.6436224660        9.1272488307        9.9587210698
  C        12.1736352960        9.1454477774        9.8619759157
  C        11.7351575367       10.2421510542        8.8888352379
  C        12.4622160753       10.0931154231        7.5311878286
  C        11.6608823475        7.7551022507        9.4475086848
  C        10.6353068565        7.6167863646        8.4674421595
  C         9.7422927231        8.6583128669        8.0755100505
  C        10.2172116539       10.0741235124        8.6421035096
  N         9.4382036389       10.4667783456        9.9773784959
  C         8.8548284654       11.8479536464        9.7562185146
  O        11.6491938156        9.4682712904       11.1617280331
  O        12.1481322570        6.7677441154       10.0136884897
  C        10.2494855793        6.2457391890        8.1326054164
  O         9.0266772456        6.0508547771        7.6326376085
  O         8.6683367418        8.5708183904        7.4439426931
  O        14.0460094013        8.6739475416       11.1246132061
  O        14.3585225694        8.3034816694        6.3683830979
  O        16.4727028645        8.7007541156       10.0398148237
  O        18.7048724363        8.8326948366        9.0205679267
  N        11.0377198937        5.1382853606        8.1260733021
  C         8.4066645439        9.5208985006       10.4957098208
  H        16.5349256412       10.5322814667        4.5721760699
  H        18.9386885461       10.1977711121        4.7658559047
  H         9.8469291935       10.7679000549        7.9412796737
  H        15.0730899677        7.8865278170        5.9118312482
  H        14.3049707352       11.3309226878        7.9062333201
  H        12.1778781193       10.8844175052        6.8483129955
  H        12.1418252810        9.1222656427        7.1390714618
  H        17.9596558270        8.7321621479        9.6327191049
  H        15.0516017118        8.5146617244       10.9865193855
  H         8.6340989908        8.4615669547       10.2128449751
  H         8.3801470279        9.6310448398       11.5670078937
  H         7.4195751036        9.7170173589        9.9774930031
  H         9.6622686758       12.5036543686        9.4150406718
  H         8.1022625310       11.7509091616        8.9212741209
  H         8.4087196752       12.2177130785       10.7061448727
  H        10.5833728236        4.2263326173        7.8491446036
  H        11.9356187932        5.1383625295        8.6142420843
  H        12.2984780274        9.1269508522       11.8025775453
  H        11.8767717009       11.2746151298        9.3085227799
  C        14.1243726414       10.4118630742        5.1449757870
  H        19.9813482070        9.2702153637        6.8726772030
  H         8.6588561504        6.9734346265        7.3196708065
  H        14.7433882304       10.1475605434        4.2097063465
  H        13.0898595513       10.0317375861        5.0955544317
  H        14.1202981169       11.6052355848        5.2171996526
  H        10.1458647251       10.4531555704       10.7166062162
      57
 i =     1582, time =      791.000, E =      -287.9765645138
  C        16.9904366617       10.1673366433        5.4905075775
  C        16.1287902228        9.8127968242        6.5738741169
  C        16.7215073432        9.4745203253        7.8360176097
  C        18.1621537485        9.1883745603        7.8768477795
  C        18.9751089449        9.4816707057        6.7378823834
  C        18.3501173446        9.9742542882        5.6069255752
  C        15.9182493425        9.2600905890        9.0373521343
  C        14.4895184258        9.4868109912        8.9373187915
  C        13.9648027900       10.2386841721        7.7508303729
  C        14.6579259620        9.6907424761        6.4343267732
  C        13.6422984336        9.1281945596        9.9588927272
  C        12.1739457279        9.1448763232        9.8590586910
  C        11.7350275797       10.2418302535        8.8887536749
  C        12.4646467392       10.0879882492        7.5319450899
  C        11.6608686111        7.7622003763        9.4442374544
  C        10.6368285101        7.6126338802        8.4646582191
  C         9.7440093414        8.6567144380        8.0764792496
  C        10.2167967554       10.0729974256        8.6421582693
  N         9.4383740322       10.4647179874        9.9769992713
  C         8.8564047959       11.8484203564        9.7613174839
  O        11.6536751346        9.4675055314       11.1605957296
  O        12.1481093119        6.7712748720       10.0147858828
  C        10.2483940901        6.2463019613        8.1307223860
  O         9.0266917939        6.0545484468        7.6281846663
  O         8.6633631637        8.5684641523        7.4521389954
  O        14.0452677952        8.6713848863       11.1236028333
  O        14.3551987675        8.3072520445        6.3703740736
  O        16.4716304171        8.7034742217       10.0395080822
  O        18.7064197095        8.8346590672        9.0205904467
  N        11.0365356638        5.1355613990        8.1279597054
  C         8.4048738997        9.5220848022       10.4904785257
  H        16.5306396388       10.5301416234        4.5743404522
  H        18.9309403019       10.1973708647        4.7692686244
  H         9.8443969927       10.7552699874        7.9391345329
  H        15.0716328725        7.8794929284        5.9095051091
  H        14.3054729186       11.3346983430        7.9109622525
  H        12.1623110454       10.8897764747        6.8497510795
  H        12.1537072607        9.1258953475        7.1263588521
  H        17.9642372555        8.7329186003        9.6300904702
  H        15.0616754630        8.5009089977       10.9965243630
  H         8.6226035069        8.4609857576       10.2167478767
  H         8.3727987315        9.6198997620       11.5592800001
  H         7.4207485166        9.7034697970        9.9739360953
  H         9.6605699799       12.5003610513        9.4045741011
  H         8.1044319171       11.7532091498        8.9319164789
  H         8.4027849815       12.2130365151       10.7119630289
  H        10.5808986372        4.2260165832        7.8577286836
  H        11.9134612835        5.1368436198        8.6113941005
  H        12.3034183572        9.1285969466       11.7920743919
  H        11.8851431257       11.2689927820        9.3185792450
  C        14.1268665665       10.4130480602        5.1438547091
  H        19.9831112730        9.2669795829        6.8733939252
  H         8.6577350021        6.9673457388        7.3090989674
  H        14.7389464520       10.1511964568        4.2087964518
  H        13.0871855744       10.0304486296        5.0937246533
  H        14.1240694329       11.6121993897        5.2204235190
  H        10.1539827803       10.4459544474       10.7214539870
      57
 i =     1583, time =      791.500, E =      -287.9768583641
  C        16.9909439532       10.1636299307        5.4875852822
  C        16.1300382154        9.8139206413        6.5718654476
  C        16.7193417096        9.4722354470        7.8360002823
  C        18.1623493240        9.1876588051        7.8741113230
  C        18.9767951981        9.4797646634        6.7399753727
  C        18.3535576156        9.9734578686        5.6046493113
  C        15.9163242445        9.2607866509        9.0382957462
  C        14.4871112105        9.4916947518        8.9395368614
  C        13.9645290493       10.2399214856        7.7482836370
  C        14.6598310257        9.6923339654        6.4384141205
  C        13.6411999802        9.1291642971        9.9588132722
  C        12.1741782537        9.1445734550        9.8561183477
  C        11.7346318233       10.2415583634        8.8885563109
  C        12.4670213221       10.0831066653        7.5329563408
  C        11.6610269693        7.7691039388        9.4410931986
  C        10.6380390195        7.6082543193        8.4619512411
  C         9.7460299980        8.6553064798        8.0776873530
  C        10.2163242663       10.0715873473        8.6424052351
  N         9.4385128034       10.4626913590        9.9764766477
  C         8.8578948468       11.8488160564        9.7663758323
  O        11.6579445019        9.4667779315       11.1594475945
  O        12.1481001988        6.7747966414       10.0158692315
  C        10.2473569279        6.2467618283        8.1284597742
  O         9.0267695608        6.0582239222        7.6237734296
  O         8.6584206890        8.5660849871        7.4602441632
  O        14.0447887309        8.6687058846       11.1227052889
  O        14.3517482644        8.3109533828        6.3724075319
  O        16.4704496748        8.7061950906       10.0393866015
  O        18.7082759152        8.8365702902        9.0205134593
  N        11.0349885235        5.1328963990        8.1297506675
  C         8.4028481905        9.5230367491       10.4849445409
  H        16.5272285255       10.5278035520        4.5764997357
  H        18.9259319138       10.1979850700        4.7693900441
  H         9.8408610939       10.7456840196        7.9341220351
  H        15.0717518715        7.8712637683        5.9060461207
  H        14.3041385373       11.3352390414        7.9143617490
  H        12.1460819565       10.8949361832        6.8511243743
  H        12.1666987202        9.1291843338        7.1128845386
  H        17.9661250275        8.7325994400        9.6308920926
  H        15.0707425086        8.4878512101       11.0073060796
  H         8.6119752357        8.4620892582       10.2215185655
  H         8.3647267747        9.6091022721       11.5531334182
  H         7.4237348229        9.6904300615        9.9720498441
  H         9.6588679928       12.4974011611        9.3947658600
  H         8.1075345486       11.7557727808        8.9444987385
  H         8.3974339433       12.2080562823       10.7162399071
  H        10.5798600809        4.2285290513        7.8670390216
  H        11.8928478364        5.1356569079        8.6099476208
  H        12.3089888602        9.1296168185       11.7829716889
  H        11.8939238042       11.2615301068        9.3282596425
  C        14.1293633565       10.4145156318        5.1427602217
  H        19.9894582170        9.2633824942        6.8735070605
  H         8.6568228269        6.9610882960        7.2999762041
  H        14.7318357981       10.1550828530        4.2108973362
  H        13.0854815365       10.0302231592        5.0901459217
  H        14.1277855800       11.6128890927        5.2235691142
  H        10.1631297649       10.4393053276       10.7262717237
      57
 i =     1584, time =      792.000, E =      -287.9784065645
  C        16.9910556494       10.1597665043        5.4849176581
  C        16.1317127876        9.8151910294        6.5698676946
  C        16.7173461590        9.4698619226        7.8358190525
  C        18.1622730573        9.1872677960        7.8711884311
  C        18.9779832735        9.4777785434        6.7422927850
  C        18.3570599487        9.9725858378        5.6025752592
  C        15.9143989993        9.2613738172        9.0389203897
  C        14.4846275551        9.4966612018        8.9418864024
  C        13.9644477564       10.2412212250        7.7454965811
  C        14.6617534142        9.6943139733        6.4424137471
  C        13.6403385930        9.1301607223        9.9584905972
  C        12.1743281176        9.1445453532        9.8531275191
  C        11.7339790910       10.2413065570        8.8882393495
  C        12.4693334923       10.0785141698        7.5341856220
  C        11.6613753430        7.7758089415        9.4380582224
  C        10.6389529198        7.6036373331        8.4593030099
  C         9.7483397503        8.6540549065        8.0791266064
  C        10.2157953699       10.0698734811        8.6428493931
  N         9.4386613667       10.4606731371        9.9758471218
  C         8.8593329172       11.8491415796        9.7714663610
  O        11.6620263471        9.4660946129       11.1582498223
  O        12.1480915665        6.7783829497       10.0169361270
  C        10.2463773055        6.2471102365        8.1257805504
  O         9.0269183882        6.0618951997        7.6193579837
  O         8.6534704277        8.5636652904        7.4683676262
  O        14.0445933765        8.6658682843       11.1219135423
  O        14.3481811128        8.3145852068        6.3744703173
  O        16.4691539026        8.7089400344       10.0394595875
  O        18.7104540266        8.8384544311        9.0203292412
  N        11.0329280176        5.1303003941        8.1314035068
  C         8.4005837100        9.5237508934       10.4790752556
  H        16.5246432064       10.5252886597        4.5784927142
  H        18.9240423883       10.1997424021        4.7657202362
  H         9.8362550454       10.7391422420        7.9261697011
  H        15.0724612822        7.8624187134        5.9020635750
  H        14.3009425461       11.3325831562        7.9163920123
  H        12.1294357442       10.8993100018        6.8529297394
  H        12.1807238862        9.1318179606        7.0985459360
  H        17.9654273785        8.7312305629        9.6350217788
  H        15.0782250711        8.4756100417       11.0187286768
  H         8.6023320293        8.4646100039       10.2270042062
  H         8.3558630281        9.5986964684       11.5486256581
  H         7.4281209392        9.6780469641        9.9715042491
  H         9.6571349115       12.4947725349        9.3857053016
  H         8.1112708168       11.7585265632        8.9588034285
  H         8.3927854989       12.2027850182       10.7190254379
  H        10.5800178270        4.2334330484        7.8770218398
  H        11.8754706822        5.1347709206        8.6109660992
  H        12.3156452283        9.1298146007       11.7756142939
  H        11.9031368945       11.2522880571        9.3375460811
  C        14.1318443593       10.4162836966        5.1417189539
  H        19.9999753963        9.2594785398        6.8730125225
  H         8.6560290137        6.9549787213        7.2921678364
  H        14.7223194495       10.1591432334        4.2156921293
  H        13.0850333777       10.0312047714        5.0848720035
  H        14.1314526162       11.6073364126        5.2266191948
  H        10.1727911788       10.4331042198       10.7305572615
      57
 i =     1585, time =      792.500, E =      -287.9809569781
  C        16.9908031389       10.1557697396        5.4825361097
  C        16.1337962404        9.8165837108        6.5679199130
  C        16.7155476128        9.4674220940        7.8354602203
  C        18.1619205717        9.1871901626        7.8681480137
  C        18.9787396042        9.4757265805        6.7447777278
  C        18.3605724944        9.9716339968        5.6007404669
  C        15.9124806092        9.2618584029        9.0392122254
  C        14.4821046064        9.5016750306        8.9443366150
  C        13.9645587212       10.2425725830        7.7425138201
  C        14.6636734590        9.6966678878        6.4462572694
  C        13.6397403245        9.1311682113        9.9579382156
  C        12.1743890836        9.1448001732        9.8501140404
  C        11.7330870393       10.2410437461        8.8878011645
  C        12.4715332922       10.0743265182        7.5355787869
  C        11.6619229301        7.7821890164        9.4351674653
  C        10.6395693372        7.5988564894        8.4567435881
  C         9.7508798907        8.6529495208        8.0807655854
  C        10.2152063886       10.0678896436        8.6434632954
  N         9.4388555138       10.4586749658        9.9751542857
  C         8.8607380955       11.8493902539        9.7765697170
  O        11.6658817524        9.4654693215       11.1570003159
  O        12.1480722134        6.7820396753       10.0179667309
  C        10.2454734976        6.2473320119        8.1226959189
  O         9.0271449523        6.0655055401        7.6149739743
  O         8.6485651305        8.5612360218        7.4764748147
  O        14.0447014599        8.6628823697       11.1212366524
  O        14.3445651939        8.3180790389        6.3765114798
  O        16.4677592990        8.7116832044       10.0397363906
  O        18.7129095541        8.8403003491        9.0200478459
  N        11.0302709678        5.1278464709        8.1328596578
  C         8.3981262233        9.5242178692       10.4729658506
  H        16.5228697635       10.5226649754        4.5801132485
  H        18.9254176284       10.2026376563        4.7582111537
  H         9.8307441213       10.7354974161        7.9156205296
  H        15.0727659521        7.8537210223        5.8982449076
  H        14.2959629513       11.3269606267        7.9169946832
  H        12.1129047846       10.9023007617        6.8555625271
  H        12.1954808720        9.1335096487        7.0835268978
  H        17.9625469353        8.7289092831        9.6420281707
  H        15.0835115109        8.4645139497       11.0304531484
  H         8.5939867987        8.4681438813       10.2329372447
  H         8.3463076403        9.5889080577       11.5457353923
  H         7.4332908364        9.6667070005        9.9719099252
  H         9.6553662420       12.4925136126        9.3776520575
  H         8.1151941878       11.7613381045        8.9742697975
  H         8.3890063911       12.1973571524       10.7204051571
  H        10.5810138173        4.2399846771        7.8873823912
  H        11.8630409951        5.1341912242        8.6153672948
  H        12.3235639199        9.1290716451       11.7703175621
  H        11.9126469020       11.2415667406        9.3462831369
  C        14.1342428133       10.4183280138        5.1407898403
  H        20.0136856487        9.2554716753        6.8718781330
  H         8.6552544568        6.9494820407        7.2856685136
  H        14.7109437179       10.1631750399        4.2226195821
  H        13.0860525962       10.0334888027        5.0780546226
  H        14.1350121880       11.5958702697        5.2295196425
  H        10.1823115114       10.4273621867       10.7337743970
      57
 i =     1586, time =      793.000, E =      -287.9838646933
  C        16.9902251029       10.1516351370        5.4804466933
  C        16.1362764896        9.8180837319        6.5660451104
  C        16.7139549100        9.4649203793        7.8349113793
  C        18.1612906068        9.1874069856        7.8650457105
  C        18.9791671297        9.4736049014        6.7473883194
  C        18.3640936431        9.9706023651        5.5991269875
  C        15.9105641704        9.2622504785        9.0391651655
  C        14.4795632869        9.5067397286        8.9468713291
  C        13.9648535690       10.2439613048        7.7393581230
  C        14.6655868274        9.6993908764        6.4499075874
  C        13.6394189672        9.1321785907        9.9571702994
  C        12.1743590257        9.1453427797        9.8470844753
  C        11.7319689977       10.2407310936        8.8872360690
  C        12.4735893862       10.0706023098        7.5370925058
  C        11.6626764698        7.7881741189        9.4324279674
  C        10.6398996212        7.5939527315        8.4542822287
  C         9.7536054982        8.6519694590        8.0825835336
  C        10.2145379566       10.0656790044        8.6441992069
  N         9.4391260428       10.4566929763        9.9744311151
  C         8.8621505127       11.8495570485        9.7817046727
  O        11.6695197492        9.4649037170       11.1557007082
  O        12.1480330324        6.7857968497       10.0189519344
  C        10.2446530653        6.2474156075        8.1192008017
  O         9.0274559999        6.0690242646        7.6106240666
  O         8.6437228057        8.5588093016        7.4845955431
  O        14.0451212827        8.6597388367       11.1206770274
  O        14.3409346412        8.3213998352        6.3785003327
  O        16.4662724975        8.7144211730       10.0402247135
  O        18.7155978299        8.8421095994        9.0196902448
  N        11.0269823418        5.1256001708        8.1341048029
  C         8.3955140427        9.5244433884       10.4666882782
  H        16.5218563389       10.5199788993        4.5811796154
  H        18.9298598528       10.2065495817        4.7472572655
  H         9.8245988221       10.7342893963        7.9030298576
  H        15.0717963027        7.8458131978        5.8951765683
  H        14.2893273309       11.3187780638        7.9161706558
  H        12.0968606802       10.9034614442        6.8593321995
  H        12.2108002432        9.1341092042        7.0679518594
  H        17.9581208036        8.7257762410        9.6512372763
  H        15.0861869022        8.4547552984       11.0422384272
  H         8.5871713148        8.4722174744       10.2390781368
  H         8.3361121541        9.5798692527       11.5442316509
  H         7.4385469479        9.6566899239        9.9728003205
  H         9.6535413841       12.4906335918        9.3707818830
  H         8.1188204561       11.7640890810        8.9903622867
  H         8.3861765910       12.1918932872       10.7205944518
  H        10.5823686013        4.2472527599        7.8978483942
  H        11.8564049071        5.1339317915        8.6236885043
  H        12.3327517437        9.1273857640       11.7671075350
  H        11.9223937586       11.2296827086        9.3544254696
  C        14.1365104965       10.4206217248        5.1400352637
  H        20.0294084711        9.2515864187        6.8700615690
  H         8.6543788083        6.9450280737        7.2803878792
  H        14.6983171675       10.1669539987        4.2309630807
  H        13.0886300842       10.0371237189        5.0698305408
  H        14.1384386403       11.5790943807        5.2322649039
  H        10.1911783121       10.4220379626       10.7355137168
      57
 i =     1587, time =      793.500, E =      -287.9861191778
  C        16.9893643174       10.1473603357        5.4786507052
  C        16.1391359670        9.8196761575        6.5642657116
  C        16.7125751455        9.4623613461        7.8341623961
  C        18.1603843130        9.1878967834        7.8619437248
  C        18.9793799462        9.4714094470        6.7500792807
  C        18.3676412796        9.9695002258        5.5976846136
  C        15.9086483958        9.2625585589        9.0387754901
  C        14.4770271493        9.5118592731        8.9494712212
  C        13.9653170869       10.2453594544        7.7360510888
  C        14.6674894868        9.7024738747        6.4533276737
  C        13.6393833644        9.1331836373        9.9562029381
  C        12.1742385715        9.1461755839        9.8440472448
  C        11.7306379434       10.2403255979        8.8865367096
  C        12.4754717085       10.0673773318        7.5386850123
  C        11.6636381250        7.7936989449        9.4298427634
  C        10.6399596343        7.5889695528        8.4519266674
  C         9.7564693713        8.6510934905        8.0845611458
  C        10.2137629470       10.0632989315        8.6449933011
  N         9.4394959913       10.4547236441        9.9737030854
  C         8.8636169541       11.8496353431        9.7868865996
  O        11.6729643689        9.4643929906       11.1543653287
  O        12.1479672017        6.7896805083       10.0198849629
  C        10.2439193606        6.2473500378        8.1152949129
  O         9.0278567971        6.0724196562        7.6063101700
  O         8.6389650850        8.5563944807        7.4927592697
  O        14.0458522322        8.6564310787       11.1202367529
  O        14.3373147281        8.3245201026        6.3804132544
  O        16.4646997482        8.7171521881       10.0409301496
  O        18.7184639854        8.8438821616        9.0192837538
  N        11.0231032457        5.1236363094        8.1351645413
  C         8.3927916467        9.5244396044       10.4603293790
  H        16.5215443337       10.5172683955        4.5815326943
  H        18.9369047569       10.2112468941        4.7336436387
  H         9.8181814831       10.7348928657        7.8891357642
  H        15.0688727160        7.8392310298        5.8933261851
  H        14.2812298909       11.3086301841        7.9139615386
  H        12.0816314901       10.9024726408        6.8644416077
  H        12.2265414492        9.1335950834        7.0520046696
  H        17.9528965686        8.7220066989        9.6618375452
  H        15.0859725214        8.4464822820       11.0538651738
  H         8.5821049338        8.4763072890       10.2451866195
  H         8.3253449529        9.5717043078       11.5437488391
  H         7.4431271795        9.6482558056        9.9736669655
  H         9.6516420051       12.4891379277        9.3652545938
  H         8.1216322480       11.7666597778        9.0064975954
  H         8.3843289543       12.1865359896       10.7199041615
  H        10.5835116704        4.2541422255        7.9081148994
  H        11.8554696887        5.1340169124        8.6359397683
  H        12.3429956026        9.1248652080       11.7657883580
  H        11.9323223227       11.2170196759        9.3619603970
  C        14.1386003893       10.4231191087        5.1395270455
  H        20.0458548995        9.2480621256        6.8675326023
  H         8.6532805662        6.9420331100        7.2762301155
  H        14.6851535442       10.1702086422        4.2398460425
  H        13.0927380470       10.0421062556        5.0603533724
  H        14.1417118400       11.5579474205        5.2348798724
  H        10.1989692838       10.4170892990       10.7354766154
      57
 i =     1588, time =      794.000, E =      -287.9867439240
  C        16.9882715306       10.1429651264        5.4771509154
  C        16.1423381242        9.8213387588        6.5626110474
  C        16.7114194382        9.4597612622        7.8332093522
  C        18.1592100975        9.1886332431        7.8589225036
  C        18.9794901978        9.4691484038        6.7527890247
  C        18.3712295996        9.9683482206        5.5963482394
  C        15.9067446067        9.2627880354        9.0380454032
  C        14.4745334305        9.5170150520        8.9521020387
  C        13.9659249807       10.2467191888        7.7326281701
  C        14.6693690865        9.7058891377        6.4564662105
  C        13.6396366198        9.1341707051        9.9550586826
  C        12.1740318569        9.1472936522        9.8410264506
  C        11.7291128960       10.2397842116        8.8856982030
  C        12.4771446221       10.0646773524        7.5403084705
  C        11.6648005437        7.7986808279        9.4274219026
  C        10.6397699137        7.5839750770        8.4496931960
  C         9.7594101244        8.6503037537        8.0866721833
  C        10.2128549273       10.0608241042        8.6457704128
  N         9.4399778797       10.4527726892        9.9729906835
  C         8.8651797641       11.8496164466        9.7921014430
  O        11.6762367745        9.4639293010       11.1530248748
  O        12.1478706940        6.7936941702       10.0207573013
  C        10.2432746060        6.2471255187        8.1110011099
  O         9.0283478514        6.0756468213        7.6020511346
  O         8.6343378071        8.5540085552        7.5009516763
  O        14.0468803521        8.6529713064       11.1199188641
  O        14.3337356815        8.3274089506        6.3822266922
  O        16.4630535785        8.7198643763       10.0418517624
  O        18.7214383954        8.8456091837        9.0188586120
  N        11.0187627679        5.1220401011        8.1360980861
  C         8.3900173332        9.5242228326       10.4540112300
  H        16.5218761058       10.5145696975        4.5810503823
  H        18.9458748067       10.2163994379        4.7184836149
  H         9.8119219993       10.7366050393        7.8748287128
  H        15.0635585822        7.8343957388        5.8930211665
  H        14.2719681009       11.2973473153        7.9104641603
  H        12.0675609438       10.8991592032        6.8709581365
  H        12.2425159585        9.1320773496        7.0360056222
  H        17.9476479394        8.7178118439        9.6729298826
  H        15.0827458891        8.4398264353       11.0650900805
  H         8.5790009074        8.4798661465       10.2510070605
  H         8.3141382080        9.5645659040       11.5438337999
  H         7.4462551884        9.6416651515        9.9739937323
  H         9.6496657558       12.4880380276        9.3612302299
  H         8.1231126169       11.7689250655        9.0220199642
  H         8.3834585167       12.1814674842       10.7187320454
  H        10.5838337290        4.2594718528        7.9178325381
  H        11.8592313927        5.1344722092        8.6515320015
  H        12.3538505545        9.1217216914       11.7659831610
  H        11.9423358641       11.2040671850        9.3688692607
  C        14.1404609420       10.4257387497        5.1393432235
  H        20.0616914328        9.2451378647        6.8643007591
  H         8.6518600224        6.9408743086        7.2731281463
  H        14.6722913988       10.1726216151        4.2482441865
  H        13.0982051798       10.0483553956        5.0498350715
  H        14.1448053300       11.5338528020        5.2374154444
  H        10.2053311325       10.4124956985       10.7334889574
      57
 i =     1589, time =      794.500, E =      -287.9853521216
  C        16.9869996497       10.1384638104        5.4759377483
  C        16.1458458802        9.8230525055        6.5611047753
  C        16.7104931704        9.4571311075        7.8320504306
  C        18.1577784678        9.1895886296        7.8560565727
  C        18.9795998720        9.4668292920        6.7554581160
  C        18.3748842822        9.9671674713        5.5950414023
  C        15.9048640055        9.2629431781        9.0369824106
  C        14.4721155784        9.5221998037        8.9547320006
  C        13.9666472857       10.2479838199        7.7291170551
  C        14.6712175791        9.7096097648        6.4592820323
  C        13.6401749353        9.1351294571        9.9537606696
  C        12.1737459247        9.1486890091        9.8380414612
  C        11.7274107970       10.2390643921        8.8847149584
  C        12.4785817181       10.0624961379        7.5419199931
  C        11.6661530657        7.8030593568        9.4251651843
  C        10.6393555648        7.5790281716        8.4475914518
  C         9.7623729082        8.6495798963        8.0888959140
  C        10.2117878567       10.0583237024        8.6464574402
  N         9.4405754332       10.4508420510        9.9723043757
  C         8.8668804973       11.8494902811        9.7973372535
  O        11.6793739235        9.4635003786       11.1517134563
  O        12.1477419307        6.7978441155       10.0215648941
  C        10.2427154764        6.2467338861        8.1063396987
  O         9.0289259954        6.0786742512        7.5978527125
  O         8.6298763169        8.5516599457        7.5091763644
  O        14.0481815842        8.6493688098       11.1197235208
  O        14.3302081047        8.3300547840        6.3839306776
  O        16.4613421320        8.7225542517       10.0429853369
  O        18.7244575362        8.8472854257        9.0184412358
  N        11.0141267733        5.1208813688        8.1369920438
  C         8.3872388485        9.5238108885       10.4478388426
  H        16.5227978441       10.5118946215        4.5796652755
  H        18.9560252300       10.2216511173        4.7029748791
  H         9.8062238524       10.7387315676        7.8609679352
  H        15.0556617096        7.8315445355        5.8944190238
  H        14.2618829027       11.2859085854        7.9058179776
  H        12.0548949506       10.8934942834        6.8788432599
  H        12.2585833079        9.1297781063        7.0203013158
  H        17.9430552811        8.7133987767        9.6836830050
  H        15.0765652209        8.4348368415       11.0757287207
  H         8.5780111261        8.4824073099       10.2563238799
  H         8.3026136384        9.5585768047       11.5439950905
  H         7.4472677278        9.6371004496        9.9733140229
  H         9.6476187844       12.4873435659        9.3588209082
  H         8.1228249983       11.7707812233        9.0363749907
  H         8.3835136796       12.1768639291       10.7175364175
  H        10.5827848042        4.2621918955        7.9267222275
  H        11.8660387626        5.1353193116        8.6694920434
  H        12.3647744639        9.1182205553       11.7671875459
  H        11.9523588870       11.1913087920        9.3751699955
  C        14.1420554760       10.4283752936        5.1395551392
  H        20.0757602913        9.2430050189        6.8604077103
  H         8.6500502344        6.9418290413        7.2710293303
  H        14.6605403019       10.1738826783        4.2551434429
  H        13.1047433253       10.0557432000        5.0384809561
  H        14.1477125160       11.5086039483        5.2399713973
  H        10.2100421561       10.4082260477       10.7295092924
      57
 i =     1590, time =      795.000, E =      -287.9823348362
  C        16.9856043396       10.1338742944        5.4749930579
  C        16.1496166082        9.8247984157        6.5597684345
  C        16.7097992499        9.4544818622        7.8306873227
  C        18.1561036681        9.1907339113        7.8534181638
  C        18.9797936471        9.4644641667        6.7580250398
  C        18.3786278357        9.9659784606        5.5936914103
  C        15.9030215285        9.2630261991        9.0356004470
  C        14.4698081640        9.5274067883        8.9573265931
  C        13.9674492435       10.2490887636        7.7255448402
  C        14.6730270891        9.7136040467        6.4617373870
  C        13.6409882227        9.1360497936        9.9523343428
  C        12.1733906382        9.1503490029        9.8351130557
  C        11.7255492779       10.2381279546        8.8835832517
  C        12.4797632623       10.0608056415        7.5434797061
  C        11.6676803665        7.8067852724        9.4230681810
  C        10.6387457535        7.5741881289        8.4456277089
  C         9.7653045624        8.6489011849        8.0912146238
  C        10.2105409029       10.0558609567        8.6469879326
  N         9.4412829385       10.4489342899        9.9716461723
  C         8.8687505224       11.8492453338        9.8025710358
  O        11.6824154473        9.4630931036       11.1504668462
  O        12.1475817642        6.8021308180       10.0223059867
  C        10.2422342352        6.2461688127        8.1013374114
  O         9.0295834216        6.0814795079        7.5937145337
  O         8.6256112994        8.5493548373        7.5174330911
  O        14.0497196132        8.6456375066       11.1196487781
  O        14.3267307829        8.3324587788        6.3855248410
  O        16.4595719314        8.7252210244       10.0443220199
  O        18.7274631460        8.8489057796        9.0180527155
  N        11.0093703259        5.1202051640        8.1379389498
  C         8.3844921280        9.5232193052       10.4419042786
  H        16.5242663200       10.5092334120        4.5773713256
  H        18.9666239035       10.2266507947        4.6882805442
  H         9.8014398133       10.7406496772        7.8483364054
  H        15.0452413303        7.8307339265        5.8975071161
  H        14.2513551670       11.2754080718        7.9002000885
  H        12.0438060380       10.8855976847        6.8879454839
  H        12.2746103113        9.1269976398        7.0052835713
  H        17.9396726411        8.7089653770        9.6933678202
  H        15.0676898739        8.4314944592       11.0856318927
  H         8.5792243857        8.4835521703       10.2609586029
  H         8.2908999538        9.5538461908       11.5437566762
  H         7.4457013379        9.6346715615        9.9712602075
  H         9.6455231671       12.4870686218        9.3580992229
  H         8.1204655424       11.7721488742        9.0491408852
  H         8.3844127768       12.1728951685       10.7168037277
  H        10.5799717506        4.2615628825        7.9345987849
  H        11.8739897492        5.1365753297        8.6886609310
  H        12.3751870540        9.1146455541       11.7688505958
  H        11.9623121007       11.1792133805        9.3808874595
  C        14.1433629885       10.4308933829        5.1402180368
  H        20.0871171025        9.2418030523        6.8559316011
  H         8.6478347734        6.9450514242        7.2699208117
  H        14.6506256403       10.1737222527        4.2596538320
  H        13.1119529778       10.0640912700        5.0265022765
  H        14.1504439477       11.4843698058        5.2426898750
  H        10.2129979321       10.4042508153       10.7236251219
      57
 i =     1591, time =      795.500, E =      -287.9786526217
  C        16.9841372420       10.1291987488        5.4742868888
  C        16.1536191640        9.8265650350        6.5586159497
  C        16.7093359374        9.4518133565        7.8291191947
  C        18.1541962143        9.1920448630        7.8510636998
  C        18.9801362431        9.4620595879        6.7604385484
  C        18.3824905700        9.9647936308        5.5922318813
  C        15.9012277129        9.2630374479        9.0339137916
  C        14.4676370621        9.5326514392        8.9598596743
  C        13.9682972298       10.2499725587        7.7219239316
  C        14.6747972669        9.7178530244        6.4638081275
  C        13.6420645311        9.1369255517        9.9508012190
  C        12.1729767190        9.1522636422        9.8322510035
  C        11.7235389923       10.2369397235        8.8822975379
  C        12.4806820805       10.0595534721        7.5449590627
  C        11.6693697829        7.8098354009        9.4211143388
  C        10.6379699563        7.5694936857        8.4437966721
  C         9.7681667871        8.6482438952        8.0936235957
  C        10.2090948061       10.0534798359        8.6473078506
  N         9.4420886302       10.4470448211        9.9710072804
  C         8.8708134686       11.8488679079        9.8077899601
  O        11.6854109354        9.4626939357       11.1493135100
  O        12.1473926279        6.8065672512       10.0229838930
  C        10.2418172666        6.2454236379        8.0960060337
  O         9.0303107139        6.0840620431        7.5896122413
  O         8.6215465140        8.5470889654        7.5257530165
  O        14.0514515902        8.6417801987       11.1196900765
  O        14.3232764719        8.3346444374        6.3870248073
  O        16.4577401414        8.7278774762       10.0458542591
  O        18.7304207344        8.8504721763        9.0177064187
  N        11.0046284576        5.1200181300        8.1390247742
  C         8.3817843166        9.5224554170       10.4362552950
  H        16.5262585599       10.5065431025        4.5742150142
  H        18.9770587768       10.2311016380        4.6753672265
  H         9.7978313295       10.7418526323        7.8375424890
  H        15.0325576510        7.8318337697        5.9021174005
  H        14.2407325768       11.2669266499        7.8937851234
  H        12.0343423524       10.8756953318        6.8980433901
  H        12.2905308729        9.1240616983        6.9913046577
  H        17.9379038975        8.7046732853        9.7014254027
  H        15.0565644077        8.4296979538       11.0947247454
  H         8.5826638663        8.4830803337       10.2647947600
  H         8.2790794735        9.5504498219       11.5426967378
  H         7.4413607388        9.6343999536        9.9675937059
  H         9.6434106318       12.4872332330        9.3590951787
  H         8.1158972739       11.7729844564        9.0601264259
  H         8.3860650513       12.1696963253       10.7170070466
  H        10.5752251419        4.2573099904        7.9414329894
  H        11.8812963049        5.1382604644        8.7079706248
  H        12.3845811978        9.1112498248       11.7704491115
  H        11.9721482182       11.1681509651        9.3860610152
  C        14.1443878486       10.4331445567        5.1413641162
  H        20.0951082396        9.2416119162        6.8509629134
  H         8.6452453537        6.9505762620        7.2698331184
  H        14.6430670531       10.1719547362        4.2611633515
  H        13.1193755003       10.0732164425        5.0140591918
  H        14.1530422002       11.4634659256        5.2457547174
  H        10.2142212404       10.4005266179       10.7160195072
      57
 i =     1592, time =      796.000, E =      -287.9754592126
  C        16.9826484663       10.1244339422        5.4737824320
  C        16.1578270816        9.8283443374        6.5576583348
  C        16.7091007105        9.4491205924        7.8273442719
  C        18.1520652346        9.1935012402        7.8490406855
  C        18.9806717919        9.4596217486        6.7626516687
  C        18.3864999218        9.9636189864        5.5906093844
  C        15.8994930023        9.2629747564        9.0319379484
  C        14.4656260506        9.5379587609        8.9623067806
  C        13.9691600861       10.2505814396        7.7182619182
  C        14.6765304634        9.7223432953        6.4654748036
  C        13.6433908284        9.1377517398        9.9491816248
  C        12.1725158561        9.1544236319        9.8294614017
  C        11.7213875123       10.2354700732        8.8808531275
  C        12.4813394816       10.0586742643        7.5463382695
  C        11.6712094960        7.8121980996        9.4192818443
  C        10.6370567104        7.5649752587        8.4420886438
  C         9.7709290519        8.6475832460        8.0961256403
  C        10.2074340129       10.0512106205        8.6473742313
  N         9.4429740296       10.4451667553        9.9703701656
  C         8.8730783971       11.8483424521        9.8129798714
  O        11.6884090230        9.4622915276       11.1482757445
  O        12.1471784747        6.8111689108       10.0236044707
  C        10.2414475787        6.2444921054        8.0903498067
  O         9.0310959178        6.0864343705        7.5855080702
  O         8.6176743585        8.5448555424        7.5341769662
  O        14.0533247097        8.6377966389       11.1198411035
  O        14.3198008946        8.3366496822        6.3884574288
  O        16.4558383235        8.7305429740       10.0475742105
  O        18.7333079813        8.8519898750        9.0174096695
  N        10.9999920730        5.1202888289        8.1403187609
  C         8.3790982748        9.5215163856       10.4309086478
  H        16.5287720813       10.5037553634        4.5702905786
  H        18.9868416317       10.2347601590        4.6650055420
  H         9.7955813827       10.7419537496        7.8290454443
  H        15.0180754491        7.8345416551        5.9079315592
  H        14.2303205822       11.2614627726        7.8867321193
  H        12.0264635656       10.8641178334        6.9088342914
  H        12.3062979650        9.1212892739        6.9786977235
  H        17.9380363493        8.7006556535        9.7074346995
  H        15.0438479445        8.4292835593       11.1029733591
  H         8.5882956048        8.4809414153       10.2677609663
  H         8.2672130233        9.5484509101       11.5404683655
  H         7.4343391508        9.6362392946        9.9622163882
  H         9.6413283921       12.4878683241        9.3618116779
  H         8.1091626615       11.7732758356        9.0693456416
  H         8.3883929423       12.1673709531       10.7185755564
  H        10.5686231496        4.2496653768        7.9473284309
  H        11.8864538574        5.1403994454        8.7265177127
  H        12.3925380074        9.1082418484       11.7715312126
  H        11.9818200292       11.1584036680        9.3907111247
  C        14.1451566870       10.4349763075        5.1429982356
  H        20.0993224438        9.2424641033        6.8456058858
  H         8.6423640298        6.9583326928        7.2708509450
  H        14.6381611732       10.1685056473        4.2594111941
  H        13.1265055073       10.0829289419        5.0012816856
  H        14.1555758374       11.4481751304        5.2493593121
  H        10.2138402736       10.3970076451       10.7069656406
      57
 i =     1593, time =      796.500, E =      -287.9736965516
  C        16.9811975772       10.1196054162        5.4734406826
  C        16.1621885345        9.8301187768        6.5569108007
  C        16.7090923836        9.4464132829        7.8253726199
  C        18.1497340828        9.1950767168        7.8474014672
  C        18.9814196660        9.4571737521        6.7646066084
  C        18.3906506793        9.9624620675        5.5887964356
  C        15.8978396917        9.2628340494        9.0297036708
  C        14.4638116703        9.5433247310        8.9646273315
  C        13.9700057154       10.2508752505        7.7145900943
  C        14.6782189874        9.7270346074        6.4667102772
  C        13.6449442322        9.1385183497        9.9475064566
  C        12.1720236927        9.1568048727        9.8267668134
  C        11.7191154101       10.2337068970        8.8792573668
  C        12.4817408540       10.0580993335        7.5475977549
  C        11.6731757309        7.8138555036        9.4175573958
  C        10.6360402835        7.5606877436        8.4405006971
  C         9.7735481219        8.6468981866        8.0987134475
  C        10.2055585674       10.0490863974        8.6471546926
  N         9.4439077646       10.4433046465        9.9697135138
  C         8.8755220803       11.8476562900        9.8180911547
  O        11.6914332965        9.4618805542       11.1473758249
  O        12.1469461849        6.8159200340       10.0241714730
  C        10.2411071100        6.2433751299        8.0844075159
  O         9.0319201693        6.0886035250        7.5813814140
  O         8.6140080533        8.5426621641        7.5426937117
  O        14.0552617036        8.6337123680       11.1200925584
  O        14.3162686624        8.3385116298        6.3898499327
  O        16.4538662257        8.7332237477       10.0494606520
  O        18.7360917308        8.8534555284        9.0171665475
  N        10.9955389804        5.1209490069        8.1418625180
  C         8.3764131532        9.5203952625       10.4258888345
  H        16.5318036443       10.5008000214        4.5657599755
  H        18.9955457064       10.2374148245        4.6578333509
  H         9.7948116504       10.7406855049        7.8232169322
  H        15.0025567130        7.8383686802        5.9144453986
  H        14.2204243901       11.2598503042        7.8792127964
  H        12.0200968772       10.8513791485        6.9198591692
  H        12.3217607292        9.1189828719        6.9678489151
  H        17.9402609453        8.6970450761        9.7110611283
  H        15.0305272284        8.4300313402       11.1103202455
  H         8.5959868268        8.4772751046       10.2698057025
  H         8.2554239569        9.5479146729       11.5368288132
  H         7.4250593731        9.6400661562        9.9552038508
  H         9.6393539922       12.4890110491        9.3662072830
  H         8.1005292090       11.7730397655        9.0769419904
  H         8.3913338070       12.1659970430       10.7218479733
  H        10.5605145631        4.2393797498        7.9524562194
  H        11.8882688314        5.1430053226        8.7434777037
  H        12.3986946550        9.1057943335       11.7717361464
  H        11.9912033592       11.1502201835        9.3947927762
  C        14.1457116979       10.4362469198        5.1450860694
  H        20.0995541061        9.2443417933        6.8400126304
  H         8.6393356629        6.9681072784        7.2730971541
  H        14.6359974752       10.1634573236        4.2545446261
  H        13.1327728320       10.0929771020        4.9883594612
  H        14.1581184475       11.4404849654        5.2536365718
  H        10.2120899430       10.3936696656       10.6968859508
      57
 i =     1594, time =      797.000, E =      -287.9737715853
  C        16.9798500288       10.1147587325        5.4732186888
  C        16.1666326572        9.8318647730        6.5563876759
  C        16.7093076206        9.4437108971        7.8232255987
  C        18.1472393923        9.1967403401        7.8461924664
  C        18.9823717501        9.4547507126        6.7662441159
  C        18.3949104418        9.9613292644        5.5867914026
  C        15.8962965443        9.2626108093        9.0272562475
  C        14.4622363255        9.5487252603        8.9667715495
  C        13.9708055316       10.2508435898        7.7109581056
  C        14.6798491544        9.7318661560        6.4674893291
  C        13.6466920906        9.1392126158        9.9458150424
  C        12.1715191745        9.1593695768        9.8241991678
  C        11.7167543317       10.2316579223        8.8775294616
  C        12.4819006268       10.0577540024        7.5487236559
  C        11.6752350376        7.8147980636        9.4159317385
  C        10.6349596795        7.5566977341        8.4390317408
  C         9.7759753373        8.6461706187        8.1013729202
  C        10.2034838495       10.0471367461        8.6466319431
  N         9.4448471438       10.4414707467        9.9690120529
  C         8.8780919216       11.8468022324        9.8230551053
  O        11.6944857952        9.4614617163       11.1466310503
  O        12.1467052182        6.8207805901       10.0246884536
  C        10.2407759457        6.2420823646        8.0782449170
  O         9.0327599894        6.0905764676        7.5772231928
  O         8.6105737765        8.5405257402        7.5512550873
  O        14.0571648267        8.6295721406       11.1204307668
  O        14.3126498265        8.3402705539        6.3912317249
  O        16.4518294621        8.7359171016       10.0514809545
  O        18.7387363711        8.8548618986        9.0169770887
  N        10.9913267991        5.1218989941        8.1436710637
  C         8.3737039690        9.5190828599       10.4212152629
  H        16.5353413750       10.4976074898        4.5608419139
  H        19.0028431365       10.2389102356        4.6542861335
  H         9.7955579504       10.7379192210        7.8202854466
  H        14.9870109110        7.8426507623        5.9209918568
  H        14.2112925371       11.2625672326        7.8713836180
  H        12.0151018890       10.8381587916        6.9305307019
  H        12.3366933366        9.1173911219        6.9591294047
  H        17.9446576399        8.6939575357        9.7120985123
  H        15.0178820784        8.4316603199       11.1167089994
  H         8.6054899857        8.4724113286       10.2709112731
  H         8.2438712305        9.5488821129       11.5316642458
  H         7.4142386189        9.6456630706        9.9467931661
  H         9.6375870182       12.4906964199        9.3721801408
  H         8.0904755638       11.7723270482        9.0831966127
  H         8.3948516947       12.1655985948       10.7270176617
  H        10.5514561078        4.2276017876        7.9570364920
  H        11.8859245013        5.1460734372        8.7581812082
  H        12.4028047175        9.1040211454       11.7708284542
  H        12.0001151093       11.1437654409        9.3982053245
  C        14.1461102092       10.4368712252        5.1475570798
  H        20.0958694292        9.2471659317        6.8343716241
  H         8.6363491382        6.9795589728        7.2767020451
  H        14.6364286399       10.1570619613        4.2471330338
  H        13.1376156369       10.1030806952        4.9755176740
  H        14.1607441775       11.4415275633        5.2586041081
  H        10.2093250089       10.3904987663       10.6863376058
      57
 i =     1595, time =      797.500, E =      -287.9754210158
  C        16.9786647137       10.1099203469        5.4730693001
  C        16.1711052930        9.8335670202        6.5560961673
  C        16.7097410541        9.4410212387        7.8209201925
  C        18.1446126218        9.1984695583        7.8454401593
  C        18.9834978395        9.4523797670        6.7675206205
  C        18.3992528834        9.9602167042        5.5846038541
  C        15.8948845336        9.2622994285        9.0246367006
  C        14.4609333629        9.5541581926        8.9686997916
  C        13.9715427215       10.2505149471        7.7074052241
  C        14.6814146094        9.7367943984        6.4677987315
  C        13.6486055488        9.1398252716        9.9441409727
  C        12.1710200066        9.1620856904        9.8217779258
  C        11.7143287682       10.2293366099        8.8756873663
  C        12.4818442493       10.0575580463        7.5497178442
  C        11.6773605095        7.8150375127        9.4143866216
  C        10.6338494962        7.5530484008        8.4376703917
  C         9.7781779868        8.6453807400        8.1041031976
  C        10.2012253779       10.0453708325        8.6458022104
  N         9.4457473459       10.4396702019        9.9682330768
  C         8.8807294164       11.8457745541        9.8278305031
  O        11.6975696210        9.4610388691       11.1460460366
  O        12.1464656702        6.8257237268       10.0251633683
  C        10.2404304045        6.2406234782        8.0719068990
  O         9.0335956069        6.0923744895        7.5730033944
  O         8.6073830297        8.5384537709        7.5598462680
  O        14.0589371646        8.6254059679       11.1208400153
  O        14.3088978524        8.3419798152        6.3926413790
  O        16.4497242206        8.7386318206       10.0536068959
  O        18.7412255838        8.8562084800        9.0168356195
  N        10.9873657904        5.1230280646        8.1457488178
  C         8.3709277993        9.5175613992       10.4168665531
  H        16.5393820248       10.4940934585        4.5557572730
  H        19.0085773888       10.2391705177        4.6545371674
  H         9.7977666504       10.7336545886        7.8202891531
  H        14.9724763050        7.8466458570        5.9268549343
  H        14.2030231982       11.2696350400        7.8633127976
  H        12.0112328691       10.8251670529        6.9402489060
  H        12.3509186786        9.1166704944        6.9527923817
  H        17.9512226777        8.6914604629        9.7104965547
  H        15.0072860053        8.4338645185       11.1221356466
  H         8.6165151859        8.4667983177       10.2711034405
  H         8.2326509499        9.5513649827       11.5249655009
  H         7.4027201935        9.6527647604        9.9372842463
  H         9.6361271587       12.4929616733        9.3796091927
  H         8.0795690174       11.7712146021        9.0885333802
  H         8.3989709679       12.1661289023       10.7341354179
  H        10.5420514290        4.2155960374        7.9613311654
  H        11.8789801958        5.1495975614        8.7702480920
  H        12.4047989889        9.1029521264       11.7687131931
  H        12.0083875553       11.1390563333        9.4008249846
  C        14.1464201808       10.4368554290        5.1503322417
  H        20.0886095982        9.2508144224        6.8288571704
  H         8.6335925207        6.9923338954        7.2818008613
  H        14.6391101589       10.1496694386        4.2380270296
  H        13.1405907937       10.1130343586        4.9629160811
  H        14.1635328245       11.4512311891        5.2641618215
  H        10.2059867132       10.3874633853       10.6759058292
      57
 i =     1596, time =      798.000, E =      -287.9779502874
  C        16.9777001514       10.1051206332        5.4729454162
  C        16.1755484232        9.8352099014        6.5560395164
  C        16.7103854087        9.4383538105        7.8184787970
  C        18.1418915680        9.2002427136        7.8451582359
  C        18.9847416570        9.4500917130        6.7683999957
  C        18.4036375325        9.9591161104        5.5822631018
  C        15.8936238762        9.2618947804        9.0218912793
  C        14.4599353160        9.5596161374        8.9703722123
  C        13.9722078349       10.2499555664        7.7039774707
  C        14.6829081309        9.7417709234        6.4676315633
  C        13.6506529972        9.1403468854        9.9425198927
  C        12.1705446473        9.1649156650        9.8195229983
  C        11.7118669081       10.2267699060        8.8737546946
  C        12.4816040433       10.0574340170        7.5505903106
  C        11.6795226127        7.8145986363        9.4129039009
  C        10.6327434083        7.5497793148        8.4364046393
  C         9.7801266075        8.6445112063        8.1069025338
  C        10.1988077953       10.0437878877        8.6446769527
  N         9.4465595424       10.4379101569        9.9673423415
  C         8.8833638040       11.8445734573        9.8323831258
  O        11.7006732867        9.4606212085       11.1456168461
  O        12.1462392391        6.8307124711       10.0256060070
  C        10.2400462208        6.2390142828        8.0654443098
  O         9.0344082294        6.0940195519        7.5686959810
  O         8.6044499708        8.5364536375        7.5684475523
  O        14.0604836948        8.6212468697       11.1213016487
  O        14.3049759384        8.3436895262        6.3941137144
  O        16.4475476829        8.7413738849       10.0558059931
  O        18.7435483620        8.8574940138        9.0167318779
  N        10.9836484859        5.1242251103        8.1480852810
  C         8.3680449855        9.5158135763       10.4128100565
  H        16.5439093062       10.4901816018        4.5507331203
  H        19.0127221412       10.2381877846        4.6585322880
  H         9.8013003796       10.7280263442        7.8231016040
  H        14.9599586434        7.8496175631        5.9313318779
  H        14.1956199488       11.2806156374        7.8550193213
  H        12.0081934998       10.8131584217        6.9483861522
  H        12.3642372225        9.1168841102        6.9490133392
  H        17.9598558964        8.6895862995        9.7063477206
  H        15.0000955545        8.4363540982       11.1266035337
  H         8.6287068418        8.4609663136       10.2704348367
  H         8.2218495566        9.5553477319       11.5168447479
  H         7.3914173713        9.6610564269        9.9270283047
  H         9.6350755425       12.4958341658        9.3883397186
  H         8.0684467962       11.7697997020        9.0934212323
  H         8.4037624037       12.1674775004       10.7430885515
  H        10.5329032652        4.2046075042        7.9655803267
  H        11.8673424740        5.1535529032        8.7794966755
  H        12.4047617137        9.1025423095       11.7654406250
  H        12.0158257858       11.1360138336        9.4024924817
  C        14.1467075880       10.4362911897        5.1533240179
  H        20.0783908891        9.2551159663        6.8236516751
  H         8.6312470320        7.0060542106        7.2885037934
  H        14.6435822764       10.1417052590        4.2282481990
  H        13.1414010428       10.1226775877        4.9507208577
  H        14.1665431327       11.4683764314        5.2700729982
  H        10.2025772597       10.3845299922       10.6662158043
      57
 i =     1597, time =      798.500, E =      -287.9806058744
  C        16.9770147846       10.1004036525        5.4728026184
  C        16.1798913790        9.8367742727        6.5562157425
  C        16.7112292307        9.4357257492        7.8159351786
  C        18.1391267197        9.2020349714        7.8453466116
  C        18.9860186339        9.4479252669        6.7688538977
  C        18.4080002549        9.9580174199        5.5798233771
  C        15.8925353573        9.2613940901        9.0190767626
  C        14.4592742692        9.5650735837        8.9717471880
  C        13.9727958078       10.2492646916        7.7007326411
  C        14.6843185351        9.7467319732        6.4669896532
  C        13.6527960716        9.1407674498        9.9409917254
  C        12.1701127890        9.1678103392        9.8174588557
  C        11.7094054544       10.2240030372        8.8717637760
  C        12.4812169337       10.0573136418        7.5513546155
  C        11.6816846133        7.8135223630        9.4114690396
  C        10.6316764995        7.5469315513        8.4352237645
  C         9.7817916581        8.6435501708        8.1097616014
  C        10.1962706149       10.0423800601        8.6432867533
  N         9.4472333315       10.4362032801        9.9663100506
  C         8.8859127650       11.8432090879        9.8366789410
  O        11.7037636501        9.4602241012       11.1453314760
  O        12.1460396629        6.8356890613       10.0260273324
  C        10.2396000453        6.2372803557        8.0589296237
  O         9.0351794573        6.0955289721        7.5642898794
  O         8.6017939025        8.5345356369        7.5770185140
  O        14.0617227656        8.6171370276       11.1217937841
  O        14.3008773664        8.3454338307        6.3956687723
  O        16.4453036436        8.7441394637       10.0580379299
  O        18.7456949923        8.8587158841        9.0166506791
  N        10.9801624399        5.1253862030        8.1506504981
  C         8.3650326034        9.5138309027       10.4090146329
  H        16.5488760047       10.4858217231        4.5459951446
  H        19.0153794951       10.2360299971        4.6659683321
  H         9.8059282080       10.7213209758        7.8284135997
  H        14.9502813047        7.8509661657        5.9338504413
  H        14.1890304886       11.2946455927        7.8465080440
  H        12.0056776676       10.8028863664        6.9543277710
  H        12.3764081655        9.1179927691        6.9478808511
  H        17.9703259725        8.6883303034        9.6999107607
  H        14.9974208282        8.4389012706       11.1301047039
  H         8.6416308909        8.4554827086       10.2689833743
  H         8.2115630259        9.5607735479       11.5075520774
  H         7.3812435702        9.6701688472        9.9164114551
  H         9.6345256348       12.4993148372        9.3981680366
  H         8.0577815632       11.7681970806        9.0983087970
  H         8.4093204970       12.1694712645       10.7535900826
  H        10.5245702123        4.1957484619        7.9699688500
  H        11.8512914361        5.1578838936        8.7859288336
  H        12.4029371150        9.1026707984       11.7612163353
  H        12.0222020428       11.1344847371        9.4030268302
  C        14.1470269150       10.4353346373        5.1564356703
  H        20.0661294807        9.2598434205        6.8189508554
  H         8.6294733973        7.0203131422        7.2968589796
  H        14.6493222547       10.1336408377        4.2188793268
  H        13.1399453952       10.1318861273        4.9391414206
  H        14.1697975707       11.4908506969        5.2759920215
  H        10.1996184752       10.3816697496       10.6579020077
      57
 i =     1598, time =      799.000, E =      -287.9828019026
  C        16.9766584757       10.0957880587        5.4726006941
  C        16.1840874861        9.8382506794        6.5566172996
  C        16.7122625834        9.4331405308        7.8133144186
  C        18.1363587125        9.2038325568        7.8459908537
  C        18.9872293102        9.4459081282        6.7688684321
  C        18.4122889518        9.9569002950        5.5773438753
  C        15.8916298526        9.2607941740        9.0162364149
  C        14.4589737697        9.5705300874        8.9727953897
  C        13.9733087158       10.2485576982        7.6977102102
  C        14.6856424828        9.7516394786        6.4658812395
  C        13.6550074653        9.1410806794        9.9395868137
  C        12.1697412172        9.1707326776        9.8155965910
  C        11.7069687269       10.2210759586        8.8697380871
  C        12.4807175367       10.0571440466        7.5520302213
  C        11.6838203933        7.8118597923        9.4100597739
  C        10.6306756522        7.5445218417        8.4341092416
  C         9.7831586479        8.6424849103        8.1126855684
  C        10.1936479564       10.0411203370        8.6416715860
  N         9.4477280178       10.4345533793        9.9651078041
  C         8.8883101092       11.8416916563        9.8407201612
  O        11.7068113964        9.4598653329       11.1451673813
  O        12.1458807936        6.8406154168       10.0264430697
  C        10.2390675049        6.2354435413        8.0524037501
  O         9.0358980931        6.0969262907        7.5597575955
  O         8.5994138402        8.5326971705        7.5855663495
  O        14.0626125092        8.6130916602       11.1222961938
  O        14.2966034811        8.3472362388        6.3973171188
  O        16.4429856947        8.7469362231       10.0602726542
  O        18.7476761850        8.8598810281        9.0165704870
  N        10.9768637219        5.1264309837        8.1534150799
  C         8.3618657467        9.5116023244       10.4054234125
  H        16.5542376373       10.4809640145        4.5417113332
  H        19.0168099858       10.2328302551        4.6763382648
  H         9.8113624113       10.7139242516        7.8357648570
  H        14.9438309083        7.8503795982        5.9341189562
  H        14.1831231809       11.3106653311        7.8377256415
  H        12.0033957575       10.7949291711        6.9575965581
  H        12.3872609678        9.1198596979        6.9493688713
  H        17.9823291844        8.6876328946        9.6915789081
  H        14.9998378001        8.4414071129       11.1326402443
  H         8.6548968262        8.4508508067       10.2668390782
  H         8.2018100158        9.5675817186       11.4973933715
  H         7.3729473269        9.6797651038        9.9057380033
  H         9.6345449816       12.5033943537        9.4089253318
  H         8.0481389595       11.7665201325        9.1036171910
  H         8.4157861293       12.1719003485       10.7652874164
  H        10.5174550648        4.1898278722        7.9746482194
  H        11.8313687410        5.1625384474        8.7898045150
  H        12.3997145213        9.1031434006       11.7563618728
  H        12.0273241453       11.1342474435        9.4022537571
  C        14.1474170112       10.4341651135        5.1595890837
  H        20.0529202418        9.2647592083        6.8149170543
  H         8.6283806660        7.0348089657        7.3068997050
  H        14.6558392753       10.1258863376        4.2108768209
  H        13.1363405137       10.1406494071        4.9283434536
  H        14.1733072444       11.5162595345        5.2815737147
  H        10.1975598560       10.3788376411       10.6514708814
      57
 i =     1599, time =      799.500, E =      -287.9840692193
  C        16.9766753589       10.0912519996        5.4723039707
  C        16.1881274340        9.8396432571        6.5572357116
  C        16.7134836210        9.4305796551        7.8106223346
  C        18.1336079800        9.2056389568        7.8470730811
  C        18.9882685854        9.4440511551        6.7684372350
  C        18.4164780452        9.9557303302        5.5748781550
  C        15.8909076404        9.2600883043        9.0133880385
  C        14.4590528620        9.5760288362        8.9734994429
  C        13.9737541403       10.2479503314        7.6949215779
  C        14.6868876267        9.7564981134        6.4643096928
  C        13.6572806784        9.1412838549        9.9383217438
  C        12.1694431544        9.1736692473        9.8139305629
  C        11.7045593791       10.2180080601        8.8676827210
  C        12.4801298876       10.0568927370        7.5526386807
  C        11.6859217834        7.8096557777        9.4086418783
  C        10.6297566359        7.5425407101        8.4330327719
  C         9.7842282583        8.6412971773        8.1157046385
  C        10.1909573065       10.0399611597        8.6398709049
  N         9.4480165864       10.4329501354        9.9637061647
  C         8.8905174333       11.8400233802        9.8445535939
  O        11.7098025018        9.4595636567       11.1450941004
  O        12.1457765699        6.8454903597       10.0268751146
  C        10.2384209626        6.2335132414        8.0458524657
  O         9.0365620711        6.0982433230        7.5550386731
  O         8.5972834809        8.5309186450        7.5941671630
  O        14.0631573458        8.6090845076       11.1227932935
  O        14.2921499947        8.3491124242        6.3990640608
  O        16.4405684532        8.7497929892       10.0624999422
  O        18.7495282164        8.8610077217        9.0164623534
  N        10.9736691398        5.1273077192        8.1563618937
  C         8.3585062535        9.5091047774       10.4019485165
  H        16.5599757165       10.4755389423        4.5379712758
  H        19.0174156194       10.2287573252        4.6890239005
  H         9.8172985971       10.7062751541        7.8446110422
  H        14.9404976650        7.8478780417        5.9321607565
  H        14.1777088344       11.3276562871        7.8285478496
  H        12.0011206569       10.7896230960        6.9578831018
  H        12.3967178852        9.1222743188        6.9533846023
  H        17.9955396483        8.6873830344        9.6818256415
  H        15.0073333997        8.4439288284       11.1342032261
  H         8.6682297171        8.4474647214       10.2640812958
  H         8.1925073343        9.5757560989       11.4866606084
  H         7.3670647357        9.6895964180        9.8951709462
  H         9.6351748550       12.5080696296        9.4205402681
  H         8.0399206774       11.7648684689        9.1097343022
  H         8.4233626741       12.1745497622       10.7778632423
  H        10.5117810415        4.1873372609        7.9797541168
  H        11.8082395770        5.1674948733        8.7916282017
  H        12.3955727211        9.1037097268       11.7512663441
  H        12.0310450802       11.1350587050        9.3999997103
  C        14.1479008954       10.4329469077        5.1627377705
  H        20.0399094177        9.2696499087        6.8116702887
  H         8.6280259163        7.0494085841        7.3187017534
  H        14.6627460145       10.1187399854        4.2049946988
  H        13.1308630653       10.1490837503        4.9184277962
  H        14.1770941804       11.5424714291        5.2865412328
  H        10.1967189616       10.3759667295       10.6472464089
      57
 i =     1600, time =      800.000, E =      -287.9830466615
  C        16.9771080315       10.0868321797        5.4718875327
  C        16.1919500259        9.8409384239        6.5580507810
  C        16.7148745391        9.4280584638        7.8079028114
  C        18.1309341912        9.2074354941        7.8485560194
  C        18.9890091811        9.4423894814        6.7675644430
  C        18.4204768661        9.9544840447        5.5725263070
  C        15.8903765255        9.2592804768        9.0105845104
  C        14.4595292175        9.5815377980        8.9738347388
  C        13.9741330712       10.2475634682        7.6924119369
  C        14.6880443869        9.7612494519        6.4623013136
  C        13.6595820805        9.1413722382        9.9372280090
  C        12.1692357573        9.1765671576        9.8124772778
  C        11.7022101581       10.2148608582        8.8656271584
  C        12.4794754826       10.0565557602        7.5531856769
  C        11.6879524701        7.8069885959        9.4071995711
  C        10.6289450543        7.5410013461        8.4319807887
  C         9.7849888883        8.6399876548        8.1188097482
  C        10.1882560422       10.0388618644        8.6379589580
  N         9.4480804590       10.4314040508        9.9621054843
  C         8.8924774372       11.8382320827        9.8481823199
  O        11.7126748911        9.4593450167       11.1450778876
  O        12.1457440723        6.8502437240       10.0273425505
  C        10.2376426466        6.2315266656        8.0393473859
  O         9.0371629361        6.0994902463        7.5501406949
  O         8.5954015198        8.5292043266        7.6027813314
  O        14.0633910205        8.6051359411       11.1232636350
  O        14.2875972517        8.3510319796        6.4008745057
  O        16.4380588455        8.7526984592       10.0646819660
  O        18.7512717415        8.8621019028        9.0162911441
  N        10.9705264691        5.1279723706        8.1594229547
  C         8.3549730636        9.5063548967       10.3985508814
  H        16.5659782910       10.4695692453        4.5348675861
  H        19.0177108689       10.2240888104        4.7030644790
  H         9.8233037114       10.6990149567        7.8541666991
  H        14.9398095025        7.8438345995        5.9283181875
  H        14.1726860112       11.3444039152        7.8189886415
  H        11.9987741392       10.7871630848        6.9550413318
  H        12.4045728407        9.1249145583        6.9597205909
  H        18.0093233867        8.6874270730        9.6714013024
  H        15.0192204420        8.4466093945       11.1347276426
  H         8.6811939730        8.4456752434       10.2608262787
  H         8.1836806740        9.5851684529       11.4758328438
  H         7.3640619189        9.6992999883        9.8849529573
  H         9.6364182271       12.5132446810        9.4328053733
  H         8.0335416253       11.7633613803        9.1168798160
  H         8.4321483233       12.1771587922       10.7908115597
  H        10.5077303856        4.1885421180        7.9853038698
  H        11.7831519290        5.1726670411        8.7921012251
  H        12.3911252332        9.1040668983       11.7464629191
  H        12.0331715699       11.1366712766        9.3961335409
  C        14.1484776101       10.4318383438        5.1657986838
  H        20.0284863485        9.2742370729        6.8093659867
  H         8.6284298381        7.0638311153        7.3321520370
  H        14.6696299031       10.1125396428        4.2019138733
  H        13.1240084114       10.1572277077        4.9096561176
  H        14.1811206021       11.5672907565        5.2905994298
  H        10.1972652477       10.3730332566       10.6454466072
      57
 i =     1601, time =      800.500, E =      -287.9816458948
  C        16.9779999353       10.0824856834        5.4713280940
  C        16.1955647560        9.8421468891        6.5590501794
  C        16.7164396035        9.4255480575        7.8051554318
  C        18.1283522060        9.2092360732        7.8504198538
  C        18.9893435241        9.4409250494        6.7662488470
  C        18.4242580165        9.9531134966        5.5703573339
  C        15.8900309796        9.2583635703        9.0078261644
  C        14.4604234443        9.5871176532        8.9737896181
  C        13.9744523595       10.2474993505        7.6901755644
  C        14.6891232655        9.7659195640        6.4598550724
  C        13.6619208150        9.1413449699        9.9363136944
  C        12.1691316379        9.1794238607        9.8112257680
  C        11.6999099790       10.2116424266        8.8635614614
  C        12.4787531772       10.0561505353        7.5536769649
  C        11.6899116701        7.8038994209        9.4056917886
  C        10.6282490515        7.5398815942        8.4309221326
  C         9.7854475015        8.6385393499        8.1220449817
  C        10.1855578339       10.0377556057        8.6359865112
  N         9.4479191427       10.4298974410        9.9602936997
  C         8.8941825818       11.8363189507        9.8516794536
  O        11.7154125952        9.4592321436       11.1450825521
  O        12.1458007716        6.8548850186       10.0278750440
  C        10.2367044183        6.2294891480        8.0328459333
  O         9.0377052933        6.1006957938        7.5449933001
  O         8.5937295539        8.5275294502        7.6115086679
  O        14.0633828269        8.6011934234       11.1236947526
  O        14.2829646386        8.3529818133        6.4027312385
  O        16.4354221464        8.7556888187       10.0668218811
  O        18.7529677303        8.8631888396        9.0160118207
  N        10.9673180458        5.1284138881        8.1625698964
  C         8.3512377273        9.5033319761       10.3951372485
  H        16.5722175962       10.4630018183        4.5323812371
  H        19.0183241294       10.2190749128        4.7175793142
  H         9.8290140858       10.6927300249        7.8637092292
  H        14.9409526261        7.8388112598        5.9231094735
  H        14.1678888644       11.3600922643        7.8089265243
  H        11.9963742890       10.7874350206        6.9491001308
  H        12.4107745617        9.1274317315        6.9681971133
  H        18.0231410458        8.6875639410        9.6610230644
  H        15.0345343300        8.4497136566       11.1341342330
  H         8.6936056914        8.4456805510       10.2571384097
  H         8.1751874389        9.5958356215       11.4652177732
  H         7.3641664642        9.7087036472        9.8750808645
  H         9.6382587459       12.5188725993        9.4457379088
  H         8.0291781428       11.7620867906        9.1252922635
  H         8.4423587695       12.1795133146       10.8038545274
  H        10.5052775891        4.1934230896        7.9913570495
  H        11.7572135831        5.1780678686        8.7921786585
  H        12.3869436023        9.1038989852       11.7424293877
  H        12.0335756788       11.1388792688        9.3904990718
  C        14.1491407295       10.4309500894        5.1687483984
  H        20.0197635565        9.2783471383        6.8080974476
  H         8.6295708984        7.0780859466        7.3473202553
  H        14.6762694606       10.1074463933        4.2020704519
  H        13.1162673161       10.1652787081        4.9021468174
  H        14.1854121592       11.5893287012        5.2935912853
  H        10.1991745974       10.3699711928       10.6460440279
      57
 i =     1602, time =      801.000, E =      -287.9793497270
  C        16.9793676411       10.0782866695        5.4706254649
  C        16.1988845617        9.8432469387        6.5601901369
  C        16.7181399561        9.4230880568        7.8024573458
  C        18.1259492232        9.2110062681        7.8525919617
  C        18.9891731755        9.4396955561        6.7645298326
  C        18.4276859024        9.9516062318        5.5685045777
  C        15.8898730792        9.2573577234        9.0051839390
  C        14.4617307214        9.5926736751        8.9733572826
  C        13.9747084158       10.2478488059        7.6882631371
  C        14.6901040587        9.7704073650        6.4570392658
  C        13.6642456088        9.1412032638        9.9356087655
  C        12.1691465089        9.1821587432        9.8101996435
  C        11.6977076875       10.2084478049        8.8615277557
  C        12.4779698537       10.0557291758        7.5540942719
  C        11.6917444804        7.8005166627        9.4041179482
  C        10.6276936361        7.5391865931        8.4298560879
  C         9.7856004677        8.6369786384        8.1253663565
  C        10.1829505107       10.0366033734        8.6340616013
  N         9.4475508580       10.4284528533        9.9583209231
  C         8.8955933945       11.8343395077        9.8550254263
  O        11.7179246472        9.4592499455       11.1450742830
  O        12.1459642477        6.8592932876       10.0284902992
  C        10.2356057186        6.2274635826        8.0264818061
  O         9.0381796856        6.1018523669        7.5396725611
  O         8.5922754167        8.5259167766        7.6201982665
  O        14.0632169430        8.5973119226       11.1240624112
  O        14.2784041647        8.3548882233        6.4045600309
  O        16.4326964550        8.7587163508       10.0688679853
  O        18.7546375602        8.8642681796        9.0155813187
  N        10.9640088004        5.1286280860        8.1656780418
  C         8.3473843864        9.5001056769       10.3917164425
  H        16.5784811416       10.4559834361        4.5305106164
  H        19.0199333489       10.2141300984        4.7312068205
  H         9.8339050084       10.6882045571        7.8722198158
  H        14.9429383915        7.8336282406        5.9173063344
  H        14.1633138159       11.3736251103        7.7985440699
  H        11.9941335039       10.7900983244        6.9404305516
  H        12.4151061023        9.1293560034        6.9783599785
  H        18.0359652666        8.6875533117        9.6517918147
  H        15.0516778937        8.4534470084       11.1323368096
  H         8.7049705737        8.4475668277       10.2531796788
  H         8.1671131586        9.6074785397       11.4553914898
  H         7.3674501369        9.7174042244        9.8657530723
  H         9.6405958575       12.5247178895        9.4590201991
  H         8.0270123821       11.7611628669        9.1348854888
  H         8.4538981256       12.1813462664       10.8163927130
  H        10.5043395508        4.2015575561        7.9977597048
  H        11.7324474661        5.1835852734        8.7930108049
  H        12.3836750532        9.1029085056       11.7397203509
  H        12.0321334515       11.1414511038        9.3831247126
  C        14.1498555280       10.4303914076        5.1714896686
  H        20.0148669016        9.2817415120        6.8079766920
  H         8.6313586387        7.0918229228        7.3638317518
  H        14.6823353309       10.1037022479        4.2057372532
  H        13.1083846919       10.1732101831        4.8962332081
  H        14.1898780811       11.6069592150        5.2953328242
  H        10.2021852130       10.3668075455       10.6488113496
      57
 i =     1603, time =      801.500, E =      -287.9771500408
  C        16.9812506012       10.0741843581        5.4697709034
  C        16.2019272349        9.8442515632        6.5614515374
  C        16.7199810103        9.4206467457        7.7998095148
  C        18.1237399675        9.2127633988        7.8550532922
  C        18.9884412969        9.4386912212        6.7624132919
  C        18.4307331334        9.9499117319        5.5670354782
  C        15.8898945473        9.2562585790        9.0026460723
  C        14.4634708800        9.5982669421        8.9725329823
  C        13.9749049576       10.2486862873        7.6866573639
  C        14.6909956490        9.7747445969        6.4538542841
  C        13.6665749909        9.1409490046        9.9351137576
  C        12.1692935413        9.1847729845        9.8093876910
  C        11.6955836258       10.2052785901        8.8595048626
  C        12.4771025945       10.0553494162        7.5544241346
  C        11.6934511659        7.7968815688        9.4024340447
  C        10.6272824643        7.5388875374        8.4287537433
  C         9.7854577884        8.6352945337        8.1288219643
  C        10.1804424851       10.0353383493        8.6322319033
  N         9.4470002893       10.4270492396        9.9561957459
  C         8.8967336828       11.8322961323        9.8583012575
  O        11.7202029647        9.4594166590       11.1450265275
  O        12.1462552299        6.8634764226       10.0292233269
  C        10.2343217051        6.2254553047        8.0202022081
  O         9.0385913848        6.1029840413        7.5341139212
  O         8.5910030000        8.5243421861        7.6289363382
  O        14.0629781223        8.5934361799       11.1243542995
  O        14.2739322002        8.3567334871        6.4063397892
  O        16.4298449204        8.7618172195       10.0708332852
  O        18.7563526491        8.8653677438        9.0149472080
  N        10.9604790944        5.1286418076        8.1687095212
  C         8.3433991614        9.4966668815       10.3882126577
  H        16.5847239708       10.4484909013        4.5291376508
  H        19.0232309321       10.2095198959        4.7430234045
  H         9.8376486746       10.6859995929        7.8790022580
  H        14.9448231075        7.8289607338        5.9115309510
  H        14.1588519223       11.3845194276        7.7877658556
  H        11.9922919791       10.7946554269        6.9293726307
  H        12.4175325773        9.1302618660        6.9899733223
  H        18.0471217746        8.6871456355        9.6445323048
  H        15.0695054425        8.4580850487       11.1292188305
  H         8.7151819106        8.4513080470       10.2490015043
  H         8.1593059788        9.6201172772       11.4465665382
  H         7.3738444616        9.7252965387        9.8568179242
  H         9.6433528938       12.5306746993        9.4727170332
  H         8.0269895458       11.7606660985        9.1457211458
  H         8.4669243848       12.1824762822       10.8282536647
  H        10.5046380107        4.2123992144        8.0044838991
  H        11.7101696411        5.1892887678        8.7958360749
  H        12.3817318929        9.1008468133       11.7386720383
  H        12.0287492423       11.1442638369        9.3739126290
  C        14.1506004356       10.4302253994        5.1740173299
  H        20.0142957074        9.2843670453        6.8090596025
  H         8.6337020594        7.1051228415        7.3817170758
  H        14.6877605011       10.1013487670        4.2130404436
  H        13.1008719805       10.1812053802        4.8920328870
  H        14.1945534523       11.6195115201        5.2957704190
  H        10.2059475781       10.3634901279       10.6533958361
      57
 i =     1604, time =      802.000, E =      -287.9762450781
  C        16.9836500622       10.0702080886        5.4687787422
  C        16.2046516645        9.8451537651        6.5627871478
  C        16.7219320734        9.4182406711        7.7972669943
  C        18.1217841537        9.2144902000        7.8577393394
  C        18.9871450085        9.4379160088        6.7599497224
  C        18.4333193641        9.9480166529        5.5660321572
  C        15.8900870011        9.2550850845        9.0002458253
  C        14.4656299736        9.6038453917        8.9713306249
  C        13.9750398691       10.2500570713        7.6853695263
  C        14.6917872473        9.7788763741        6.4503633868
  C        13.6688849514        9.1405902859        9.9348359228
  C        12.1695841851        9.1872166080        9.8087965545
  C        11.6935569796       10.2021963917        8.8575070313
  C        12.4761392419       10.0550858488        7.5546388813
  C        11.6949975422        7.7931054843        9.4006286107
  C        10.6270262891        7.5389613436        8.4276101443
  C         9.7850322030        8.6335127033        8.1323921327
  C        10.1780853502       10.0339291934        8.6305686109
  N         9.4463097685       10.4256926700        9.9539745935
  C         8.8976187673       11.8302311886        9.8615238140
  O        11.7222038011        9.4597416561       11.1449249700
  O        12.1466905572        6.8673564853       10.0300965877
  C        10.2328543999        6.2235097515        8.0140767167
  O         9.0389353793        6.1040912306        7.5283663305
  O         8.5899075946        8.5228104988        7.6376312923
  O        14.0627480328        8.5895895393       11.1245511140
  O        14.2696433249        8.3584692817        6.4080188194
  O        16.4268869063        8.7649657450       10.0726959944
  O        18.7581450029        8.8664942182        9.0140743836
  N        10.9567016915        5.1285001809        8.1715764355
  C         8.3393529438        9.4930807690       10.3846341592
  H        16.5907722547       10.4406599568        4.5281339325
  H        19.0287559632       10.2055540464        4.7520236819
  H         9.8399187956       10.6865963099        7.8833727856
  H        14.9457415563        7.8254909277        5.9064416362
  H        14.1545109475       11.3922387025        7.7767531098
  H        11.9911826429       10.8004230250        6.9165656419
  H        12.4179733097        9.1297085935        7.0025778734
  H        18.0557911719        8.6861192995        9.6401213371
  H        15.0866713657        8.4637719768       11.1247211698
  H         8.7239680453        8.4566972102       10.2447292692
  H         8.1517789251        9.6335185985       11.4390390567
  H         7.3830261218        9.7321513995        9.8482281729
  H         9.6463794542       12.5364970680        9.4866331864
  H         8.0289471652       11.7606788115        9.1575615866
  H         8.4813055171       12.1827217792       10.8391021549
  H        10.5057610261        4.2249299882        8.0113239340
  H        11.6919489855        5.1951577579        8.8017508415
  H        12.3813804185        9.0975966099       11.7394757217
  H        12.0234044644       11.1471902650        9.3629744698
  C        14.1513368185       10.4305042084        5.1762856033
  H        20.0180920945        9.2861959814        6.8113589924
  H         8.6364382316        7.1178192285        7.4006332737
  H        14.6924448055       10.1004240693        4.2238248046
  H        13.0943346643       10.1892623019        4.8897388804
  H        14.1993874885       11.6263259626        5.2948724583
  H        10.2099478424       10.3600379428       10.6592643673
      57
 i =     1605, time =      802.500, E =      -287.9774323166
  C        16.9865848440       10.0663324305        5.4676588749
  C        16.2070603777        9.8459601237        6.5641624762
  C        16.7239851777        9.4158545652        7.7948512112
  C        18.1201109040        9.2161924523        7.8606188083
  C        18.9853182298        9.4373526612        6.7571692815
  C        18.4354235463        9.9458951132        5.5655274124
  C        15.8904414788        9.2538443749        8.9979769170
  C        14.4682130445        9.6094267094        8.9697595962
  C        13.9751124108       10.2520000585        7.6843842731
  C        14.6924784223        9.7828044228        6.4465917474
  C        13.6711849938        9.1401344361        9.9347704763
  C        12.1700315074        9.1894757660        9.8084218466
  C        11.6916155471       10.1992182881        8.8555180548
  C        12.4750546109       10.0550075885        7.5547104228
  C        11.6963723994        7.7892514094        9.3986691071
  C        10.6269282881        7.5393775676        8.4264088169
  C         9.7843374474        8.6316409453        8.1361014768
  C        10.1758872629       10.0323467116        8.6290977070
  N         9.4455183546       10.4243701771        9.9516895251
  C         8.8982946959       11.8281595103        9.8647533874
  O        11.7239276699        9.4602278498       11.1447688333
  O        12.1472911964        6.8709099941       10.0311419523
  C        10.2311922608        6.2216463041        8.0080901967
  O         9.0392094223        6.1051895701        7.5224110275
  O         8.5889716637        8.5213011565        7.6463092480
  O        14.0625934865        8.5857493524       11.1246367981
  O        14.2655595207        8.3600808836        6.4095761580
  O        16.4238056098        8.7681739453       10.0744645805
  O        18.7600543013        8.8676641583        9.0129345784
  N        10.9526468746        5.1282688200        8.1742570760
  C         8.3352704611        9.4893759634       10.3809615282
  H        16.5965342502       10.4325383623        4.5273227243
  H        19.0368839968       10.2023880233        4.7576613841
  H         9.8405643190       10.6902188177        7.8849907104
  H        14.9450321639        7.8236977122        5.9024956829
  H        14.1502646844       11.3965739594        7.7655508682
  H        11.9911206796       10.8067326153        6.9025533605
  H        12.4164046513        9.1273234685        7.0158849759
  H        18.0615323774        8.6843131091        9.6390960197
  H        15.1022807602        8.4706524170       11.1187644807
  H         8.7312439094        8.4634552453       10.2404262317
  H         8.1444567820        9.6475964340       11.4328632834
  H         7.3946041357        9.7378860569        9.8397442173
  H         9.6495475469       12.5420028950        9.5007526728
  H         8.0325953704       11.7612683944        9.1702170730
  H         8.4970322562       12.1819485874       10.8488450804
  H        10.5071676432        4.2380107292        8.0181187252
  H        11.6785954492        5.2012464476        8.8115511922
  H        12.3826254495        9.0931393358       11.7420892624
  H        12.0160667180       11.1501917415        9.3503476170
  C        14.1520354724       10.4312634969        5.1782946324
  H        20.0257729573        9.2873154607        6.8148626428
  H         8.6394098442        7.1299294097        7.4204422234
  H        14.6964417616       10.1008711828        4.2378560404
  H        13.0891902723       10.1974502919        4.8894548715
  H        14.2043957312       11.6271749884        5.2926488598
  H        10.2136843751       10.3564318597       10.6658919508
      57
 i =     1606, time =      803.000, E =      -287.9806443600
  C        16.9900287579       10.0625809418        5.4664405770
  C        16.2091289099        9.8466670963        6.5655225009
  C        16.7261049491        9.4135039133        7.7926145087
  C        18.1187686157        9.2178540376        7.8636257030
  C        18.9830570759        9.4369845007        6.7541449386
  C        18.4370240930        9.9435607454        5.5655218802
  C        15.8909443863        9.2525615433        8.9958562147
  C        14.4711880960        9.6149540765        8.9678554217
  C        13.9751196984       10.2545122343        7.6836937079
  C        14.6930586698        9.7864802337        6.4426156248
  C        13.6734578112        9.1395972517        9.9349075699
  C        12.1706424697        9.1915102500        9.8082636403
  C        11.6897683989       10.1963958933        8.8535437616
  C        12.4738387141       10.0551752489        7.5546066629
  C        11.6975483375        7.7854285136        9.3965499901
  C        10.6269907680        7.5400980574        8.4251519188
  C         9.7833990992        8.6297148560        8.1399261207
  C        10.1738719191       10.0306051337        8.6278375956
  N         9.4446749279       10.4230852051        9.9494011872
  C         8.8988130048       11.8261203035        9.8680091453
  O        11.7253678115        9.4608630899       11.1445735089
  O        12.1480700096        6.8740690672       10.0323765664
  C        10.2293488186        6.2199071179        8.0023013884
  O         9.0394043317        6.1062822591        7.5163070882
  O         8.5881897209        8.5198088180        7.6548957999
  O        14.0625699629        8.5819453980       11.1245938119
  O        14.2617390014        8.3615439240        6.4109797120
  O        16.4206245823        8.7714152666       10.0761291217
  O        18.7620739067        8.8688733103        9.0115359788
  N        10.9483918723        5.1280333509        8.1767350520
  C         8.3312325359        9.4856360335       10.3772410335
  H        16.6018521227       10.4242804473        4.5265225223
  H        19.0476003438       10.2000912938        4.7597194074
  H         9.8395750416       10.6967620955        7.8838055499
  H        14.9422538483        7.8239124493        5.9000489575
  H        14.1461630717       11.3974449958        7.7543670911
  H        11.9923897355       10.8128521248        6.8880550792
  H        12.4128521561        9.1228675567        7.0294849978
  H        18.0641803965        8.6816929401        9.6416485236
  H        15.1154809008        8.4787218090       11.1113749572
  H         8.7368894515        8.4711043159       10.2362015168
  H         8.1373738420        9.6620636376       11.4280358348
  H         7.4079033293        9.7423910546        9.8311616961
  H         9.6526877601       12.5469383721        9.5148760597
  H         8.0374777756       11.7624861301        9.1832500552
  H         8.5138477313       12.1800680553       10.8573579853
  H        10.5082011385        4.2501483641        8.0245919779
  H        11.6704198278        5.2075041653        8.8253701652
  H        12.3852218866        9.0876427354       11.7462175498
  H        12.0068267440       11.1532431353        9.3362735980
  C        14.1526594369       10.4325169077        5.1800330729
  H        20.0363318955        9.2878607121        6.8194719725
  H         8.6424026639        7.1413209328        7.4407335090
  H        14.6998408101       10.1025610770        4.2545446484
  H        13.0858093345       10.2056991092        4.8912460390
  H        14.2095364208       11.6220683294        5.2891688770
  H        10.2166277756       10.3527017886       10.6726709440
      57
 i =     1607, time =      803.500, E =      -287.9849768992
  C        16.9939835198       10.0589295621        5.4651425325
  C        16.2108664039        9.8472809899        6.5668273353
  C        16.7282803773        9.4111752270        7.7905785874
  C        18.1177820347        9.2194797349        7.8667316867
  C        18.9804609072        9.4367833286        6.7509225201
  C        18.4381543844        9.9410142570        5.5659693737
  C        15.8915869216        9.2512482710        8.9938670514
  C        14.4745506998        9.6204365196        8.9656399494
  C        13.9750585058       10.2575970448        7.6832732002
  C        14.6935249328        9.7899036190        6.4384672308
  C        13.6757166249        9.1389914590        9.9352308004
  C        12.1714287983        9.1933108654        9.8083168450
  C        11.6879974471       10.1937403903        8.8515628909
  C        12.4724717262       10.0556315515        7.5542945385
  C        11.6985173518        7.7816928828        9.3942449823
  C        10.6272128020        7.5410879193        8.4238301386
  C         9.7822368838        8.6277502281        8.1438866163
  C        10.1720236079       10.0287228412        8.6267622839
  N         9.4438150051       10.4218245925        9.9471385252
  C         8.8992450485       11.8241239293        9.8713492933
  O        11.7265508836        9.4616336617       11.1443640144
  O        12.1490455714        6.8768121856       10.0338277661
  C        10.2273207739        6.2183099387        7.9966922480
  O         9.0395114486        6.1073878106        7.5100392468
  O         8.5875425376        8.5183076684        7.6634347989
  O        14.0627183483        8.5781632950       11.1244055274
  O        14.2581728334        8.3628652808        6.4122257841
  O        16.4173304015        8.7747003917       10.0777052218
  O        18.7641965618        8.8701245326        9.0098972260
  N        10.9440156593        5.1278851442        8.1790695516
  C         8.3272715433        9.4819053764       10.3734911166
  H        16.6066543379       10.4159360025        4.5255445731
  H        19.0606756445       10.1985594492        4.7584729761
  H         9.8370943761       10.7058780835        7.8800961558
  H        14.9371791607        7.8262638423        5.8992460178
  H        14.1422239511       11.3950118196        7.7432862623
  H        11.9952124427       10.8181909840        6.8735720053
  H        12.4073560636        9.1162191599        7.0432062104
  H        18.0640298980        8.6783245870        9.6475569527
  H        15.1258422946        8.4880033112       11.1025430168
  H         8.7409344171        8.4791525555       10.2321016640
  H         8.1304891017        9.6767827181       11.4243469809
  H         7.4222809225        9.7456750094        9.8221075570
  H         9.6556814952       12.5511291104        9.5289718641
  H         8.0430795939       11.7643821789        9.1963073603
  H         8.5316431988       12.1770194785       10.8647304285
  H        10.5081917400        4.2599614828        8.0305485485
  H        11.6668671084        5.2139083588        8.8428594446
  H        12.3887527393        9.0813282869       11.7514194225
  H        11.9957139326       11.1564062134        9.3208785058
  C        14.1531823538       10.4342747560        5.1815291753
  H        20.0485894626        9.2880174399        6.8250914301
  H         8.6452273211        7.1520113761        7.4613273244
  H        14.7028703935       10.1053013321        4.2733012921
  H        13.0843713229       10.2140048218        4.8951253001
  H        14.2148382598       11.6112798574        5.2845038448
  H        10.2183573349       10.3488350561       10.6791183547
      57
 i =     1608, time =      804.000, E =      -287.9890898673
  C        16.9983611334       10.0554281925        5.4638107432
  C        16.2122520412        9.8477956420        6.5680107368
  C        16.7304560139        9.4089023870        7.7888034378
  C        18.1171907633        9.2210417714        7.8698479128
  C        18.9776928652        9.4367221979        6.7476193043
  C        18.4388525159        9.9383196641        5.5667786498
  C        15.8923478911        9.2499440731        8.9920276095
  C        14.4782233683        9.6257705436        8.9631854122
  C        13.9749258224       10.2611761726        7.6831019843
  C        14.6938644200        9.7930066632        6.4342643625
  C        13.6779309214        9.1383445529        9.9357111352
  C        12.1723846199        9.1948367377        9.8085738454
  C        11.6863172147       10.1913120158        8.8495923899
  C        12.4709665095       10.0563872714        7.5537474239
  C        11.6992562125        7.7781671749        9.3917797311
  C        10.6275864704        7.5422904426        8.4224644033
  C         9.7808971939        8.6258050186        8.1479217772
  C        10.1703533389       10.0267759094        8.6258457390
  N         9.4429854476       10.4206002974        9.9449700816
  C         8.8996610423       11.8222161575        9.8747620884
  O        11.7274882324        9.4625048263       11.1441766045
  O        12.1502137328        6.8790682782       10.0354888549
  C        10.2251498952        6.2169018921        7.9913538937
  O         9.0395183936        6.1085036487        7.5037159119
  O         8.5870202809        8.5168026770        7.6718073458
  O        14.0630646329        8.5744646408       11.1240599236
  O        14.2549059295        8.3640370683        6.4132955769
  O        16.4139772527        8.7779750046       10.0791800654
  O        18.7663518844        8.8713885470        9.0080917944
  N        10.9397171070        5.1279116804        8.1813056485
  C         8.3234983348        9.4783078044       10.3698192800
  H        16.6107977140       10.4077109672        4.5242426226
  H        19.0753335970       10.1976020921        4.7545890672
  H         9.8334359339       10.7167896415        7.8744723219
  H        14.9299156330        7.8306428834        5.9000744837
  H        14.1385629803       11.3896833321        7.7326235960
  H        11.9996729665       10.8221508406        6.8598200757
  H        12.4001105366        9.1075724836        7.0566883574
  H        18.0617145252        8.6744561748        9.6561172052
  H        15.1329442827        8.4982793065       11.0924841141
  H         8.7433894545        8.4868750314       10.2282466828
  H         8.1239100870        9.6912970998       11.4215518027
  H         7.4367353300        9.7477275205        9.8123479468
  H         9.6583747070       12.5543437834        9.5427162364
  H         8.0487004503       11.7669590993        9.2087297594
  H         8.5499088877       12.1728451548       10.8709979210
  H        10.5065506811        4.2660469094        8.0357106378
  H        11.6668968871        5.2202601537        8.8628125601
  H        12.3926165690        9.0746165751       11.7570393452
  H        11.9830142928       11.1597228345        9.3046375380
  C        14.1535703923       10.4364953952        5.1827959361
  H        20.0610261247        9.2879792546        6.8314760136
  H         8.6476348438        7.1618048095        7.4816167411
  H        14.7057846610       10.1087738082        4.2930022420
  H        13.0849421482       10.2221637151        4.9009681971
  H        14.2202348466       11.5955936860        5.2788522177
  H        10.2185123292       10.3448987849       10.6846951328
      57
 i =     1609, time =      804.500, E =      -287.9919177219
  C        17.0031923180       10.0520179602        5.4624495577
  C        16.2133176246        9.8482217306        6.5690462230
  C        16.7326433984        9.4066492228        7.7872867632
  C        18.1170047360        9.2225617354        7.8729832192
  C        18.9748313696        9.4367695682        6.7442567583
  C        18.4392041069        9.9354685269        5.5678538400
  C        15.8932288332        9.2486488809        8.9902933042
  C        14.4822320141        9.6310174636        8.9604965600
  C        13.9747145181       10.2652544563        7.6831469995
  C        14.6940766044        9.7958231241        6.4299972312
  C        13.6801400438        9.1376667819        9.9363267031
  C        12.1735288403        9.1961029203        9.8090302913
  C        11.6846868822       10.1890888242        8.8475878311
  C        12.4692971787       10.0574473951        7.5529272195
  C        11.6997731424        7.7748513363        9.3891133346
  C        10.6281107502        7.5436820357        8.4210376618
  C         9.7793906246        8.6238786445        8.1520917004
  C        10.1688114124       10.0247937459        8.6250181233
  N         9.4421996265       10.4193858793        9.9428888147
  C         8.9001459201       11.8203769371        9.8783343693
  O        11.7282270454        9.4634645690       11.1440433250
  O        12.1516008945        6.8808500367       10.0373952935
  C        10.2228171482        6.2156807719        7.9862054929
  O         9.0394136135        6.1096615205        7.4972484899
  O         8.5865915132        8.5152551955        7.6801606667
  O        14.0636321697        8.5707975939       11.1235377658
  O        14.2518612729        8.3651011703        6.4142159009
  O        16.4105184199        8.7812877468       10.0805900892
  O        18.7685232905        8.8726697101        9.0061545660
  N        10.9355644140        5.1281729466        8.1835728843
  C         8.3199002840        9.4748559263       10.3662263380
  H        16.6143082755       10.3995381617        4.5224764433
  H        19.0910313141       10.1969152649        4.7488911734
  H         9.8288915468       10.7288720927        7.8675564271
  H        14.9206099772        7.8368577545        5.9023491892
  H        14.1351968910       11.3819469126        7.7223613361
  H        12.0058804063       10.8243964610        6.8469845615
  H        12.3911563106        9.0970725813        7.0700757662
  H        18.0580312954        8.6703044454        9.6666055311
  H        15.1368219866        8.5095886224       11.0811704768
  H         8.7444155853        8.4937589907       10.2246278415
  H         8.1175411128        9.7055838895       11.4192347244
  H         7.4507000055        9.7486544676        9.8013486191
  H         9.6607362536       12.5565033938        9.5562022372
  H         8.0537917858       11.7702815306        9.2202494534
  H         8.5686601128       12.1675154384       10.8764904047
  H        10.5028672440        4.2676688101        8.0400488635
  H        11.6691316485        5.2265284562        8.8843175858
  H        12.3962955403        9.0677537600       11.7625602614
  H        11.9686754053       11.1633680816        9.2875695641
  C        14.1538078083       10.4391782330        5.1839007112
  H        20.0725671485        9.2879304568        6.8385409417
  H         8.6494625053        7.1708217555        7.5016160475
  H        14.7089990659       10.1126954267        4.3130011979
  H        13.0874303996       10.2301958811        4.9087413901
  H        14.2258410110       11.5757085865        5.2722861324
  H        10.2168695177       10.3408422467       10.6891392212
      57
 i =     1610, time =      805.000, E =      -287.9927086977
  C        17.0084050339       10.0487161326        5.4610887129
  C        16.2140701386        9.8485581560        6.5698849002
  C        16.7348083143        9.4044288380        7.7860593885
  C        18.1172402903        9.2240285449        7.8760813946
  C        18.9720031382        9.4368958331        6.7409298598
  C        18.4392908223        9.9325139609        5.5690701391
  C        15.8942163947        9.2473906245        8.9886560712
  C        14.4865195009        9.6361240654        8.9576339348
  C        13.9744191982       10.2697407122        7.6833765483
  C        14.6941540926        9.7983227034        6.4257458886
  C        13.6823367367        9.1369839922        9.9370404644
  C        12.1748575420        9.1970971531        9.8096744227
  C        11.6830997848       10.1870972194        8.8455470709
  C        12.4674753459       10.0587771335        7.5518114860
  C        11.7000670992        7.7718075791        9.3862658186
  C        10.6287741162        7.5452132279        8.4195652164
  C         9.7777589558        8.6220128736        8.1563686899
  C        10.1673807831       10.0228516447        8.6242241839
  N         9.4414803486       10.4181807317        9.9409255729
  C         8.9007712051       11.8186205179        9.8820721004
  O        11.7287938818        9.4644821170       11.1439978645
  O        12.1532041886        6.8821305192       10.0395405973
  C        10.2203538362        6.2146706085        7.9812762797
  O         9.0391852638        6.1108683902        7.4906790679
  O         8.5862323411        8.5136628678        7.6884595423
  O        14.0644279773        8.5671909377       11.1228284700
  O        14.2490167777        8.3660857697        6.4150009221
  O        16.4069802859        8.7846181188       10.0819416951
  O        18.7706452902        8.8739431508        9.0041652688
  N        10.9316947508        5.1286874452        8.1859496406
  C         8.3165368978        9.4716374782       10.3627915521
  H        16.6171607352       10.3915035166        4.5201882517
  H        19.1068208816       10.1961844287        4.7423842141
  H         9.8238585140       10.7412035641        7.8601492092
  H        14.9097898175        7.8444399106        5.9056932394
  H        14.1322378915       11.3726027759        7.7127047823
  H        12.0137605833       10.8246373295        6.8354387371
  H        12.3807319736        9.0852189323        7.0832947027
  H        18.0538871820        8.6662074189        9.6780062800
  H        15.1375252835        8.5217132933       11.0688354743
  H         8.7441569121        8.4991416978       10.2213157528
  H         8.1114234302        9.7193047921       11.4170079972
  H         7.4633567728        9.7485347722        9.7888130890
  H         9.6627209363       12.5575075189        9.5692172570
  H         8.0577240725       11.7743546942        9.2303825139
  H         8.5875061758       12.1611261079       10.8814785027
  H        10.4970657941        4.2645801249        8.0435302270
  H        11.6721566041        5.2325434329        8.9059698066
  H        12.3992241883        9.0611171741       11.7673837383
  H        11.9529404718       11.1674666733        9.2700603764
  C        14.1538764377       10.4422493328        5.1848914369
  H        20.0820376098        9.2880323191        6.8460512081
  H         8.6505087615        7.1789785057        7.5209095979
  H        14.7129078632       10.1166642869        4.3321676448
  H        13.0915874675       10.2379215234        4.9182278007
  H        14.2316803648       11.5530293469        5.2650315187
  H        10.2133173143       10.3367008512       10.6921718392
      57
 i =     1611, time =      805.500, E =      -287.9912940584
  C        17.0139292667       10.0455320063        5.4597498420
  C        16.2145257984        9.8488044747        6.5704860598
  C        16.7369237858        9.4022490458        7.7851408653
  C        18.1179039283        9.2254363918        7.8790957395
  C        18.9693108634        9.4370727082        6.7377254290
  C        18.4391991395        9.9295023260        5.5703049139
  C        15.8953004888        9.2461931195        8.9871012027
  C        14.4910335355        9.6410520298        8.9546538441
  C        13.9740334469       10.2745339222        7.6837570303
  C        14.6940915217        9.8004867992        6.4215781046
  C        13.6845197084        9.1363212158        9.9378131372
  C        12.1763658824        9.1978174554        9.8104923135
  C        11.6815438849       10.1853539483        8.8434640819
  C        12.4655142725       10.0603226619        7.5503842034
  C        11.7001466576        7.7690737373        9.3832600810
  C        10.6295632220        7.5468377990        8.4180617247
  C         9.7760427398        8.6202437784        8.1607336416
  C        10.1660398987       10.0210163929        8.6234086540
  N         9.4408392767       10.4169807292        9.9390964092
  C         8.9015972333       11.8169492586        9.8859785912
  O        11.7292146317        9.4655306789       11.1440673700
  O        12.1550174450        6.8828998253       10.0419140826
  C        10.2177879358        6.2138880714        7.9765764272
  O         9.0388232938        6.1121318699        7.4840310006
  O         8.5859147676        8.5120242086        7.6966888843
  O        14.0654514690        8.5636636898       11.1219226580
  O        14.2463312633        8.3670323077        6.4156775356
  O        16.4033825507        8.7879549504       10.0832457602
  O        18.7726632163        8.8751877526        9.0021973764
  N        10.9281948047        5.1294264331        8.1885032116
  C         8.3134448529        9.4687245282       10.3595757202
  H        16.6193820816       10.3836467359        4.5173805752
  H        19.1218027848       10.1951033233        4.7360359536
  H         9.8187123223       10.7529145984        7.8530068268
  H        14.8981681127        7.8527675872        5.9095704915
  H        14.1298018525       11.3626204865        7.7038174517
  H        12.0231612374       10.8227335417        6.8254026582
  H        12.3691010252        9.0726199596        7.0963509509
  H        18.0501204795        8.6624900100        9.6893419633
  H        15.1352750262        8.5344316080       11.0557313666
  H         8.7427803766        8.5024583332       10.2183731255
  H         8.1055700923        9.7321705368       11.4144856397
  H         7.4740633100        9.7474487786        9.7745053728
  H         9.6643394239       12.5573205821        9.5815766555
  H         8.0599976396       11.7791859153        9.2387858399
  H         8.6060995857       12.1537955060       10.8863044785
  H        10.4893971597        4.2572328283        8.0462472610
  H        11.6747127907        5.2381730646        8.9265291747
  H        12.4009348754        9.0550213701       11.7710208078
  H        11.9360407722       11.1721529746        9.2524580471
  C        14.1537681522       10.4456088118        5.1858203130
  H        20.0885332487        9.2884139170        6.8537847536
  H         8.6506029701        7.1862240162        7.5391537604
  H        14.7179004645       10.1202732980        4.3494477190
  H        13.0970252134       10.2451635469        4.9291666402
  H        14.2378220764       11.5293131314        5.2573297059
  H        10.2078641527       10.3325021201       10.6936402201
      57
 i =     1612, time =      806.000, E =      -287.9880564932
  C        17.0196876607       10.0424753334        5.4584487953
  C        16.2147062020        9.8489593963        6.5708158155
  C        16.7389655997        9.4001180104        7.7845428096
  C        18.1189932245        9.2267811484        7.8819814735
  C        18.9668363071        9.4372743177        6.7347274249
  C        18.4390116760        9.9264765292        5.5714454075
  C        15.8964723435        9.2450784536        8.9856136524
  C        14.4957184993        9.6457657180        8.9516127487
  C        13.9735506380       10.2795184768        7.6842549447
  C        14.6938853698        9.8023020553        6.4175582166
  C        13.6866877432        9.1357036477        9.9386028884
  C        12.1780456789        9.1982684715        9.8114672278
  C        11.6800069723       10.1838732243        8.8413348028
  C        12.4634324096       10.0620142093        7.5486403333
  C        11.7000290940        7.7666708832        9.3801288953
  C        10.6304623166        7.5485105979        8.4165440304
  C         9.7742829022        8.6186055366        8.1651661241
  C        10.1647691436       10.0193455819        8.6225243340
  N         9.4402786807       10.4157812678        9.9374072606
  C         8.9026651139       11.8153587191        9.8900437861
  O        11.7295101913        9.4665868527       11.1442704794
  O        12.1570292915        6.8831606170       10.0444970008
  C        10.2151498296        6.2133444838        7.9721105340
  O         9.0383198753        6.1134561001        7.4773277433
  O         8.5856094876        8.5103411177        7.7048270420
  O        14.0666939503        8.5602344543       11.1208133473
  O        14.2437547262        8.3679898801        6.4162808466
  O        16.3997466383        8.7912876675       10.0845128839
  O        18.7745329872        8.8763846175        9.0003184624
  N        10.9251072861        5.1303203203        8.1912784938
  C         8.3106440184        9.4661778396       10.3566218913
  H        16.6210406007       10.3759825653        4.5141200291
  H        19.1351752548       10.1934074751        4.7306908082
  H         9.8137843650       10.7632330076        7.8467870768
  H        14.8866112494        7.8610966815        5.9133179477
  H        14.1280114424       11.3531019535        7.6958389702
  H        12.0338458295       10.8186904086        6.8169675403
  H        12.3565618982        9.0599554565        7.1092679142
  H        18.0474286644        8.6594421797        9.6997448606
  H        15.1304372322        8.5475017435       11.0421451070
  H         8.7404433388        8.5032840036       10.2158690525
  H         8.0999768036        9.7439223660       11.4113302345
  H         7.4823909634        9.7454491048        9.7583267934
  H         9.6656529591       12.5559669732        9.5930966215
  H         8.0602979871       11.7847780809        9.2452762699
  H         8.6241017112       12.1456665126       10.8913392001
  H        10.4803955468        4.2466700604        8.0483848677
  H        11.6757952710        5.2433184558        8.9449755282
  H        12.4010812565        9.0497113565       11.7731167595
  H        11.9182160119       11.1775404915        9.2350944547
  C        14.1534876795       10.4491241701        5.1867322403
  H        20.0914252009        9.2891681331        6.8615281514
  H         8.6496063786        7.1925246530        7.5560352058
  H        14.7242841883       10.1231461339        4.3639325198
  H        13.1032309660       10.2517363638        4.9412492181
  H        14.2443737238       11.5066609398        5.2494389293
  H        10.2006372994       10.3282739801       10.6935098867
      57
 i =     1613, time =      806.500, E =      -287.9837776163
  C        17.0256873834       10.0395102599        5.4571759038
  C        16.2146383933        9.8490222017        6.5708508718
  C        16.7409436840        9.3980120319        7.7842620072
  C        18.1205168536        9.2280806363        7.8847386963
  C        18.9646028072        9.4374811134        6.7319705829
  C        18.4387992491        9.9234274980        5.5724111248
  C        15.8977431856        9.2440502094        8.9841568874
  C        14.5005898924        9.6503034933        8.9485183098
  C        13.9729564234       10.2846485995        7.6848467949
  C        14.6935300406        9.8037856433        6.4136856801
  C        13.6888724828        9.1351467032        9.9393792994
  C        12.1799123738        9.1984658499        9.8125957465
  C        11.6784539527       10.1826476782        8.8391247293
  C        12.4612201779       10.0637984779        7.5465590245
  C        11.6997366722        7.7645696424        9.3768654853
  C        10.6314678249        7.5502141859        8.4150070770
  C         9.7724929972        8.6171054025        8.1697131246
  C        10.1635332990       10.0178598652        8.6215203694
  N         9.4397832562       10.4145589111        9.9358292671
  C         8.9040104807       11.8138153666        9.8943075561
  O        11.7296988225        9.4676478568       11.1446203264
  O        12.1592540727        6.8829275064       10.0473034065
  C        10.2124296729        6.2130401621        7.9678113935
  O         9.0376615070        6.1148619766        7.4704852514
  O         8.5852827490        8.5085906432        7.7129707425
  O        14.0681601773        8.5568688614       11.1194772950
  O        14.2411941471        8.3690254703        6.4168589346
  O        16.3960398721        8.7946566496       10.0857716798
  O        18.7762504190        8.8775355967        8.9985581601
  N        10.9223928132        5.1312891904        8.1943423383
  C         8.3080958524        9.4640070731       10.3539063360
  H        16.6222623989       10.3683886011        4.5104766733
  H        19.1464752528       10.1908593165        4.7269459356
  H         9.8092721136       10.7716696622        7.8419272233
  H        14.8758748776        7.8687595761        5.9162664073
  H        14.1269653732       11.3450641974        7.6887642087
  H        12.0456745556       10.8125769916        6.8099747236
  H        12.3432387841        9.0477229966        7.1222592809
  H        18.0463095715        8.6572602851        9.7086553017
  H        15.1234121697        8.5608735668       11.0281777283
  H         8.7372244081        8.5013763861       10.2138494867
  H         8.0945354048        9.7545150301       11.4072266252
  H         7.4882779655        9.7425043166        9.7400898806
  H         9.6667880146       12.5534985925        9.6037711582
  H         8.0585286468       11.7912195314        9.2499437219
  H         8.6414657755       12.1367647035       10.8970278663
  H        10.4706212615        4.2341159596        8.0502100578
  H        11.6746890929        5.2479893963        8.9608193756
  H        12.3994434525        9.0452738588       11.7734899885
  H        11.8994254024       11.1837902574        9.2180102059
  C        14.1530503438       10.4526913955        5.1876709896
  H        20.0903813672        9.2903659420        6.8692038003
  H         8.6473957333        7.1979482416        7.5715200734
  H        14.7323224878       10.1250209458        4.3751653766
  H        13.1096956112       10.2575512457        4.9543269110
  H        14.2515855054       11.4870567263        5.2414919129
  H        10.1917551971       10.3239775642       10.6918524407
      57
 i =     1614, time =      807.000, E =      -287.9796933731
  C        17.0317934634       10.0366728358        5.4559469613
  C        16.2143505879        9.8489876856        6.5705697376
  C        16.7428237877        9.3959583574        7.7842995392
  C        18.1224464040        9.2293229596        7.8873010269
  C        18.9626685593        9.4376722460        6.7295530128
  C        18.4386270534        9.9204113933        5.5731140008
  C        15.8990971767        9.2431354705        8.9827319191
  C        14.5055501312        9.6545967037        8.9454476221
  C        13.9722500178       10.2897606982        7.6854992702
  C        14.6930280067        9.8049189436        6.4100496371
  C        13.6910534524        9.1346791763        9.9400930325
  C        12.1819373456        9.1984215547        9.8138476364
  C        11.6768875712       10.1817046010        8.8368533871
  C        12.4589227579       10.0655755513        7.5441776972
  C        11.6993034963        7.7627808804        9.3735472310
  C        10.6325520497        7.5518933365        8.4134829601
  C         9.7707270863        8.6157852679        8.1743149557
  C        10.1623309401       10.0166047617        8.6203794291
  N         9.4393411429       10.4133184627        9.9343631329
  C         8.9056171118       11.8123196262        9.8987007139
  O        11.7297853193        9.4686909179       11.1451141540
  O        12.1616512620        6.8822224742       10.0502774528
  C        10.2096813428        6.2129826154        7.9637120480
  O         9.0368505002        6.1163341391        7.4635805588
  O         8.5849099095        8.5067880406        7.7210199255
  O        14.0698170184        8.5536118136       11.1179210050
  O        14.2386207414        8.3701794641        6.4174439973
  O        16.3923180478        8.7980227592       10.0870187581
  O        18.7777806295        8.8786174604        8.9969799216
  N        10.9200547717        5.1322239578        8.1976747912
  C         8.3058105476        9.4622626287       10.3514474406
  H        16.6231663206       10.3609085081        4.5066435327
  H        19.1551016807       10.1873300847        4.7253213193
  H         9.8054201797       10.7776548140        7.8388576435
  H        14.8669251294        7.8749443032        5.9176959040
  H        14.1267865192       11.3396928661        7.6827403204
  H        12.0581777755       10.8047075513        6.8043217728
  H        12.3295716072        9.0366788476        7.1352075206
  H        18.0471444884        8.6561479202        9.7154510653
  H        15.1148532948        8.5741826952       11.0142682768
  H         8.7332084405        8.4967079756       10.2124326627
  H         8.0892480132        9.7636807116       11.4020337703
  H         7.4917433155        9.7385825303        9.7201887155
  H         9.6678812063       12.5500557751        9.6133392642
  H         8.0548378664       11.7984515513        9.2529267292
  H         8.6577564725       12.1273140916       10.9036518533
  H        10.4609095572        4.2211802940        8.0519558617
  H        11.6709400636        5.2521044447        8.9734084727
  H        12.3959526988        9.0418244440       11.7720818314
  H        11.8800523253       11.1908714643        9.2016228129
  C        14.1524979167       10.4561129077        5.1886382674
  H        20.0853004386        9.2920225156        6.8765746872
  H         8.6439191252        7.2024365328        7.5852157719
  H        14.7419086352       10.1256877052        4.3826870858
  H        13.1157016145       10.2623800646        4.9679404575
  H        14.2595744678       11.4729847887        5.2337811146
  H        10.1816282799       10.3196698553       10.6888709000
      57
 i =     1615, time =      807.500, E =      -287.9770813444
  C        17.0378941505       10.0339843777        5.4547675970
  C        16.2138760307        9.8488506299        6.5699625688
  C        16.7445853775        9.3939750330        7.7846442065
  C        18.1247479945        9.2305041664        7.8896179150
  C        18.9610562198        9.4378320899        6.7275486280
  C        18.4385471609        9.9174634007        5.5734934834
  C        15.9005238159        9.2423531662        8.9813358636
  C        14.5105223570        9.6586033656        8.9424596987
  C        13.9714321446       10.2947270163        7.6861841680
  C        14.6923844935        9.8056990737        6.4067142148
  C        13.6932189356        9.1343245786        9.9407005956
  C        12.1840953759        9.1981555887        9.8151940536
  C        11.6753056127       10.1810650068        8.8345345388
  C        12.4565805793       10.0672526016        7.5415434187
  C        11.6987703512        7.7612906520        9.3702449815
  C        10.6336892661        7.5535033599        8.4119974325
  C         9.7690288639        8.6146745850        8.1789303866
  C        10.1611589940       10.0156028065        8.6190934556
  N         9.4389291986       10.4120594340        9.9329925942
  C         8.9074492300       11.8108635475        9.9031642160
  O        11.7297692414        9.4697034855       11.1457390124
  O        12.1641833621        6.8810803691       10.0533685420
  C        10.2069471814        6.2131710436        7.9598211568
  O         9.0358906831        6.1178590536        7.4566662043
  O         8.5844682320        8.5049374038        7.7289115635
  O        14.0716297755        8.5504904005       11.1161494687
  O        14.2360076645        8.3714839598        6.4180614515
  O        16.3886226289        8.8013605543       10.0882538071
  O        18.7791098392        8.8796158345        8.9956267871
  N        10.9180620359        5.1330283275        8.2012503373
  C         8.3037721709        9.4609616402       10.3492230779
  H        16.6238984291       10.3535436500        4.5028245538
  H        19.1607062565       10.1827555294        4.7260974677
  H         9.8023768224       10.7808421566        7.8378185110
  H        14.8604510115        7.8790601861        5.9170706306
  H        14.1275524923       11.3379221260        7.6778404440
  H        12.0708755328       10.7955124492        6.7997322739
  H        12.3159446232        9.0274241636        7.1480161669
  H        18.0501371747        8.6562257406        9.7197462594
  H        15.1054959820        8.5871327185       11.0007947651
  H         8.7284148173        8.4894959169       10.2117355448
  H         8.0840701103        9.7712692048       11.3957108742
  H         7.4930856153        9.7336063849        9.6991252787
  H         9.6691021381       12.5458175282        9.6216187148
  H         8.0495982586       11.8064195542        9.2545666818
  H         8.6726761235       12.1174952039       10.9114270363
  H        10.4520072773        4.2093313667        8.0538464853
  H        11.6643678809        5.2556274606        8.9824334189
  H        12.3906941392        9.0393543872       11.7690136451
  H        11.8604004406       11.1987000879        9.1862281446
  C        14.1518901054       10.4592278081        5.1896183395
  H        20.0763893747        9.2941191513        6.8834713485
  H         8.6391730551        7.2059812167        7.5968552082
  H        14.7527248757       10.1250928936        4.3864672817
  H        13.1205632940       10.2660583596        4.9816826321
  H        14.2684712679       11.4663727610        5.2265070428
  H        10.1707390854       10.3153816882       10.6848849616
      57
 i =     1616, time =      808.000, E =      -287.9765985981
  C        17.0439644559       10.0314268377        5.4536239504
  C        16.2132436647        9.8486027140        6.5690198858
  C        16.7462374887        9.3920524724        7.7852818821
  C        18.1274121302        9.2316387594        7.8916739747
  C        18.9597418368        9.4379520297        6.7259916681
  C        18.4385977144        9.9145689934        5.5735169157
  C        15.9020331140        9.2417082470        8.9799498614
  C        14.5155016676        9.6623432639        8.9395656533
  C        13.9704967417       10.2995165755        7.6868864098
  C        14.6915985913        9.8061398508        6.4036896724
  C        13.6953872043        9.1340989086        9.9411700523
  C        12.1863887773        9.1976883812        9.8166229501
  C        11.6736855020       10.1807429329        8.8321523846
  C        12.4542040923       10.0687644743        7.5386811300
  C        11.6981758262        7.7600530872        9.3669882788
  C        10.6348684812        7.5550259191        8.4105548025
  C         9.7674142833        8.6137817028        8.1835829145
  C        10.1600019143       10.0148478084        8.6176487119
  N         9.4385109669       10.4107636785        9.9316742197
  C         8.9094789731       11.8094198566        9.9077009843
  O        11.7296425524        9.4706933485       11.1464804352
  O        12.1668452006        6.8795275028       10.0565684612
  C        10.2042294397        6.2136036424        7.9560891415
  O         9.0347752647        6.1194423583        7.4497004038
  O         8.5839321634        8.5030122378        7.7366993330
  O        14.0735843508        8.5474848970       11.1141449027
  O        14.2333134635        8.3729700261        6.4187285678
  O        16.3849434471        8.8046905944       10.0894907046
  O        18.7802547436        8.8805339225        8.9945117865
  N        10.9163424726        5.1336361942        8.2050796729
  C         8.3019279237        9.4600820755       10.3471565945
  H        16.6246218906       10.3461904833        4.4991729604
  H        19.1632051757       10.1770735445        4.7293590849
  H         9.8001745755       10.7811006849        7.8388802289
  H        14.8566875933        7.8808689679        5.9141271475
  H        14.1292988660       11.3403213413        7.6740385738
  H        12.0834313633       10.7853983433        6.7957470604
  H        12.3025333090        9.0203003540        7.1607291853
  H        18.0553834548        8.6575488683        9.7214007991
  H        15.0960160243        8.5996321881       10.9879248265
  H         8.7227424498        8.4800645852       10.2118727331
  H         8.0788640953        9.7773014571       11.3882404559
  H         7.4927937556        9.7274071830        9.6772415698
  H         9.6706488253       12.5409280455        9.6285743078
  H         8.0432690284       11.8151599219        9.2553491019
  H         8.6862000047       12.1073291172       10.9205615545
  H        10.4444184632        4.1996293671        8.0560939989
  H        11.6549413286        5.2585881571        8.9879516508
  H        12.3838264444        9.0377184334       11.7645256938
  H        11.8404899875       11.2072251990        9.1718565505
  C        14.1512941170       10.4619741954        5.1905901684
  H        20.0640057627        9.2966321751        6.8898614693
  H         8.6331355251        7.2086429698        7.6063846209
  H        14.7643937689       10.1233116549        4.3868437620
  H        13.1237364330       10.2685201858        4.9953606920
  H        14.2784642629       11.4682008535        5.2196967114
  H        10.1594999211       10.3110725694       10.6802565964
      57
 i =     1617, time =      808.500, E =      -287.9779496221
  C        17.0498925861       10.0290195866        5.4525179704
  C        16.2124910707        9.8482367049        6.5677497101
  C        16.7477681380        9.3902103855        7.7861859835
  C        18.1303884701        9.2327254038        7.8934232212
  C        18.9587010371        9.4380262569        6.7249325341
  C        18.4388048017        9.9117485768        5.5731692559
  C        15.9036139870        9.2412141850        8.9785795207
  C        14.5204124833        9.6657826973        8.9368144203
  C        13.9694557346       10.3040610314        7.6875838786
  C        14.6906817510        9.8062493674        6.4010278934
  C        13.6975443911        9.1340204126        9.9414644874
  C        12.1887857250        9.1970478138        9.8181007378
  C        11.6720296077       10.1807634497        8.8297278807
  C        12.4518398798       10.0700295099        7.5356673479
  C        11.6975702206        7.7590355223        9.3638585608
  C        10.6360610468        7.5564229202        8.4091802730
  C         9.7659200241        8.6131255142        8.1882278709
  C        10.1588655282       10.0143340485        8.6160622941
  N         9.4380504710       10.4094317450        9.9303786842
  C         8.9116403048       11.8079859979        9.9122531639
  O        11.7293905155        9.4716595386       11.1473051176
  O        12.1695926292        6.8776127256       10.0598231227
  C        10.2015690267        6.2142720150        7.9525211643
  O         9.0335134984        6.1210666925        7.4427440054
  O         8.5832853776        8.5010103759        7.7443291971
  O        14.0756368609        8.5446183758       11.1119173333
  O        14.2305614220        8.3746266482        6.4194330162
  O        16.3813235300        8.8079839021       10.0907220427
  O        18.7812234890        8.8813638723        8.9936569554
  N        10.9148435085        5.1339930113        8.2091081149
  C         8.3002511573        9.4596011624       10.3451862842
  H        16.6254848072       10.3388582753        4.4958824597
  H        19.1626178959       10.1703536506        4.7349770185
  H         9.7988185986       10.7784215150        7.8419766101
  H        14.8555356581        7.8804203508        5.9089534297
  H        14.1319819811       11.3470481034        7.6713566251
  H        12.0953090524       10.7749838624        6.7918812060
  H        12.2896868153        9.0156340371        7.1731621183
  H        18.0627961070        8.6601054041        9.7203936298
  H        15.0872620194        8.6114313170       10.9759884085
  H         8.7161272349        8.4690095443       10.2129675830
  H         8.0735499939        9.7817532825       11.3798081098
  H         7.4914344304        9.7198947303        9.6552761400
  H         9.6726959289       12.5356032392        9.6340860945
  H         8.0364774962       11.8245669082        9.2558003595
  H         8.6981485687       12.0969557911       10.9310118350
  H        10.4386319765        4.1930073829        8.0588362743
  H        11.6429489532        5.2609784107        8.9901178811
  H        12.3757253462        9.0367076123       11.7590531996
  H        11.8206203593       11.2162088223        9.1587143533
  C        14.1507963690       10.4643225480        5.1915037752
  H        20.0489124658        9.2994732836        6.8956579351
  H         8.6259025702        7.2104504765        7.6136311944
  H        14.7762222391       10.1205419315        4.3843379445
  H        13.1247506012       10.2697077233        5.0086171829
  H        14.2894879070       11.4784275940        5.2134185983
  H        10.1485445555       10.3067519926       10.6754838103
      57
 i =     1618, time =      809.000, E =      -287.9800073440
  C        17.0556751440       10.0267375211        5.4514321081
  C        16.2116432945        9.8477379426        6.5661453673
  C        16.7491967121        9.3884363687        7.7873395773
  C        18.1336733443        9.2337829961        7.8948538603
  C        18.9578680856        9.4380554998        6.7243894983
  C        18.4391845900        9.9089647607        5.5724522781
  C        15.9052826401        9.2408732973        8.9772101476
  C        14.5252682976        9.6689531227        8.9342004128
  C        13.9683091060       10.3084099740        7.6882692105
  C        14.6896317678        9.8060423772        6.3987271351
  C        13.6997147109        9.1341028019        9.9415569757
  C        12.1912944309        9.1962531694        9.8196185252
  C        11.6703125920       10.1811532730        8.8272414668
  C        12.4494931301       10.0710004242        7.5325344727
  C        11.6969958597        7.7581811550        9.3608842699
  C        10.6372581790        7.5576843596        8.4078750103
  C         9.7645517705        8.6127078358        8.1929013802
  C        10.1577398923       10.0140334016        8.6143351973
  N         9.4375009088       10.4080409261        9.9290510176
  C         8.9139011934       11.8065390287        9.9168520261
  O        11.7289877574        9.4726237910       11.1481859669
  O        12.1724294379        6.8753544057       10.0631345349
  C        10.1989587419        6.2151768733        7.9490566394
  O         9.0320928477        6.1227443919        7.4357354014
  O         8.5825023937        8.4988940422        7.7518889792
  O        14.0777792042        8.5418608891       11.1094383909
  O        14.2277508747        8.3764507345        6.4201553526
  O        16.3777394751        8.8112697638       10.0919594302
  O        18.7820516600        8.8821159333        8.9930581646
  N        10.9134785475        5.1340743380        8.2133395555
  C         8.2986860440        9.4594713080       10.3432047018
  H        16.6266357744       10.3314373266        4.4930572035
  H        19.1591347496       10.1626082753        4.7427244653
  H         9.7982195102       10.7729125076        7.8469479906
  H        14.8564796340        7.8780795546        5.9018703656
  H        14.1355326280       11.3579185156        7.6697538502
  H        12.1061923634       10.7647396483        6.7875295526
  H        12.2774969450        9.0135102576        7.1853100630
  H        18.0722834135        8.6638645535        9.7168669140
  H        15.0799125806        8.6225226879       10.9650634701
  H         8.7083776418        8.4568379870       10.2151533712
  H         8.0679386803        9.7847401929       11.3705490421
  H         7.4895757328        9.7108740767        9.6336081790
  H         9.6754314298       12.5299570971        9.6381710592
  H         8.0297541545       11.8346753983        9.2564648204
  H         8.7086115138       12.0863076865       10.9427772476
  H        10.4348816713        4.1899640204        8.0622114390
  H        11.6286795598        5.2628476546        8.9893507962
  H        12.3667465912        9.0360035743       11.7530625201
  H        11.8007331911       11.2255146405        9.1467337100
  C        14.1504761397       10.4663630672        5.1923156245
  H        20.0318666917        9.3025722677        6.9009262606
  H         8.6174879581        7.2114826878        7.6185970965
  H        14.7876413075       10.1170098410        4.3795673860
  H        13.1233599921       10.2696556095        5.0213767488
  H        14.3015194829       11.4960999619        5.2075888282
  H        10.1383387051       10.3023414243       10.6710206137
      57
 i =     1619, time =      809.500, E =      -287.9813236704
  C        17.0612081209       10.0245961544        5.4503697098
  C        16.2107389875        9.8470974915        6.5642300682
  C        16.7505194315        9.3867512037        7.7887039241
  C        18.1372049705        9.2348116911        7.8959272105
  C        18.9571744904        9.4380443130        6.7243854189
  C        18.4397351124        9.9062224969        5.5713974040
  C        15.9070258270        9.2406947140        8.9758546783
  C        14.5299977114        9.6718288995        8.9317611515
  C        13.9670815519       10.3125662163        7.6889246194
  C        14.6884649412        9.8055361954        6.3968262890
  C        13.7018844313        9.1343578781        9.9414206660
  C        12.1938781943        9.1953371581        9.8211400204
  C        11.6685397984       10.1819385766        8.8247185567
  C        12.4472094985       10.0716243247        7.5293725304
  C        11.6965068336        7.7574476507        9.3581496604
  C        10.6384298267        7.5587791788        8.4066634640
  C         9.7633368632        8.6125363107        8.1975562025
  C        10.1566395801       10.0139137693        8.6125089039
  N         9.4368249333       10.4065923113        9.9276607541
  C         8.9161932002       11.8050869888        9.9214587633
  O        11.7284091824        9.4735951936       11.1490749042
  O        12.1753111790        6.8728064466       10.0664469598
  C        10.1964363293        6.2163046484        7.9456979435
  O         9.0305234791        6.1244612732        7.4287347608
  O         8.5815710516        8.4966633078        7.7593364927
  O        14.0799694378        8.5392315401       11.1067198031
  O        14.2249477899        8.3783937575        6.4208491967
  O        16.3742283902        8.8145199993       10.0931911016
  O        18.7827682014        8.8827892673        8.9927143456
  N        10.9121807552        5.1338725427        8.2176931475
  C         8.2972095515        9.4596408906       10.3411346623
  H        16.6281848564       10.3239627577        4.4908161635
  H        19.1531422729       10.1540303063        4.7520761388
  H         9.7982408424       10.7648934082        7.8534303079
  H        14.8587380022        7.8744579240        5.8935344320
  H        14.1397648401       11.3722124557        7.6692259120
  H        12.1155919210       10.7553047208        6.7821603827
  H        12.2662505078        9.0139324491        7.1969112131
  H        18.0834760599        8.6686843794        9.7111724826
  H        15.0747292147        8.6327212572       10.9553969565
  H         8.6994330553        8.4443033531       10.2185252169
  H         8.0619235112        9.7863547508       11.3608309048
  H         7.4877806287        9.7003296678        9.6129827303
  H         9.6789668374       12.5241748813        9.6407928841
  H         8.0237184028       11.8453290305        9.2578455348
  H         8.7175198257       12.0754834099       10.9555385289
  H        10.4333494321        4.1907947703        8.0662601779
  H        11.6128476629        5.2642247553        8.9862656765
  H        12.3574842517        9.0352318876       11.7472107659
  H        11.7811238639       11.2348070504        9.1360460115
  C        14.1504128888       10.4682019333        5.1929609121
  H        20.0141327728        9.3057789604        6.9056819547
  H         8.6080782481        7.2118012055        7.6212015252
  H        14.7978561160       10.1130318189        4.3732500067
  H        13.1195541449       10.2684551375        5.0333830178
  H        14.3141984996       11.5192638815        5.2022206778
  H        10.1295158938       10.2978320724       10.6673921404
      57
 i =     1620, time =      810.000, E =      -287.9808474918
  C        17.0664227337       10.0225972325        5.4493308485
  C        16.2098120653        9.8463037363        6.5620262352
  C        16.7517433728        9.3851671004        7.7902407930
  C        18.1409333462        9.2358169590        7.8966176274
  C        18.9565311960        9.4380020721        6.7249251487
  C        18.4404407699        9.9035056079        5.5700563832
  C        15.9088366013        9.2406839975        8.9745218965
  C        14.5345560958        9.6744042643        8.9295152464
  C        13.9657971045       10.3165791812        7.6895375728
  C        14.6871942070        9.8047516934        6.3953453051
  C        13.7040513717        9.1347940013        9.9410357001
  C        12.1965105853        9.1943300318        9.8226358258
  C        11.6667092378       10.1831447164        8.8221737142
  C        12.4450190886       10.0718761963        7.5262533089
  C        11.6961533163        7.7567868841        9.3557218141
  C        10.6395524485        7.5596867929        8.4055621347
  C         9.7622906236        8.6126099813        8.2021675761
  C        10.1555779717       10.0139286612        8.6106287487
  N         9.4359887401       10.4050800515        9.9261775998
  C         8.9184663462       11.8036364612        9.9260682466
  O        11.7276272761        9.4745899265       11.1499255185
  O        12.1782087384        6.8700119806       10.0697219128
  C        10.1940235834        6.2176442227        7.9424306529
  O         9.0288091587        6.1262138808        7.4217645692
  O         8.5804773366        8.4943120239        7.7666711606
  O        14.0821826189        8.5367343840       11.1037604849
  O        14.2222120802        8.3804080046        6.4214650186
  O        16.3708051714        8.8177245204       10.0944113207
  O        18.7834171224        8.8833907583        8.9926077419
  N        10.9108709882        5.1334031434        8.2220959105
  C         8.2957952515        9.4600491652       10.3388911649
  H        16.6302162262       10.3164502038        4.4892102085
  H        19.1451988154       10.1448336850        4.7623475689
  H         9.7986711715       10.7548226047        7.8609337430
  H        14.8614003483        7.8702735825        5.8846913931
  H        14.1444553821       11.3889509694        7.6697485584
  H        12.1231451226       10.7471829352        6.7753014305
  H        12.2561353649        9.0167239034        7.2077358688
  H        18.0958895529        8.6743736578        9.7038508007
  H        15.0722928190        8.6419249772       10.9471385315
  H         8.6892312855        8.4320916288       10.2231597592
  H         8.0553647615        9.7867537467       11.3510331900
  H         7.4865297695        9.6882608473        9.5939721198
  H         9.6833706677       12.5183765953        9.6419860549
  H         8.0188784726       11.8564005121        9.2603787578
  H         8.7249058452       12.0645198933       10.9689245540
  H        10.4340368389        4.1954495204        8.0709882371
  H        11.5963053143        5.2651794068        8.9817123469
  H        12.3485284294        9.0339764107       11.7421598194
  H        11.7619958100       11.2437800075        9.1266954509
  C        14.1506653697       10.4699813976        5.1933790647
  H        19.9970719409        9.3089362599        6.9100169574
  H         8.5978596012        7.2114861432        7.6214369392
  H        14.8061777346       10.1089147983        4.3660662135
  H        13.1135880562       10.2662745872        5.0444978661
  H        14.3271272010       11.5456449170        5.1973030422
  H        10.1225680525       10.2931939222       10.6650208375
      57
 i =     1621, time =      810.500, E =      -287.9782860563
  C        17.0712674881       10.0207365102        5.4483163297
  C        16.2088930986        9.8453431048        6.5595572410
  C        16.7528808788        9.3836935722        7.7919113786
  C        18.1448134481        9.2368056295        7.8969071048
  C        18.9558409987        9.4379414111        6.7260020432
  C        18.4412724802        9.9007863262        5.5684992956
  C        15.9107093900        9.2408457010        8.9732198452
  C        14.5389102387        9.6766812784        8.9274718556
  C        13.9644801593       10.3205189815        7.6900985441
  C        14.6858309050        9.8037113492        6.3942948470
  C        13.7062189895        9.1354171367        9.9403872385
  C        12.1991691096        9.1932605321        9.8240795009
  C        11.6648161824       10.1847957939        8.8196173170
  C        12.4429419496       10.0717585178        7.5232324925
  C        11.6959831327        7.7561497693        9.3536601711
  C        10.6406053215        7.5603919523        8.4045853367
  C         9.7614215730        8.6129228234        8.2067186671
  C        10.1545708871       10.0140206497        8.6087474906
  N         9.4349670365       10.4034947314        9.9245797209
  C         8.9206863013       11.8021966937        9.9306938979
  O        11.7266167491        9.4756253029       11.1506954287
  O        12.1811006376        6.8670071414       10.0729298542
  C        10.1917360602        6.2191851042        7.9392341576
  O         9.0269499710        6.1280039927        7.4148304978
  O         8.5792067745        8.4918341018        7.7739079642
  O        14.0844077917        8.5343686139       11.1005520467
  O        14.2195967571        8.3824496572        6.4219550288
  O        16.3674738373        8.8208815089       10.0956179029
  O        18.7840539808        8.8839322188        8.9927068785
  N        10.9094654278        5.1327016854        8.2264735805
  C         8.2944186825        9.4606332232       10.3363927633
  H        16.6327827343       10.3089184189        4.4882297962
  H        19.1360162747       10.1352637479        4.7726982928
  H         9.7992328089       10.7432865455        7.8688464628
  H        14.8635778314        7.8662344815        5.8760719017
  H        14.1493595049       11.4070271137        7.6712890206
  H        12.1286012130       10.7407165176        6.7666196871
  H        12.2472792209        9.0215553081        7.2175544434
  H        18.1089024804        8.6806925774        9.6956264404
  H        15.0729910204        8.6500674073       10.9403836098
  H         8.6777391675        8.4208079055       10.2291113592
  H         8.0481115215        9.7861271817       11.3415377148
  H         7.4862008338        9.6747012733        9.5770226852
  H         9.6886569559       12.5126232395        9.6418345437
  H         8.0156270518       11.8677709246        9.2644140892
  H         8.7308531540       12.0534321519       10.9825189465
  H        10.4367929395        4.2035779047        8.0763598737
  H        11.5800369504        5.2658187957        8.9767248706
  H        12.3404151534        9.0318328391       11.7385183669
  H        11.7435212224       11.2521533350        9.1186914618
  C        14.1512685230       10.4718434183        5.1935147247
  H        19.9820907144        9.3118842534        6.9140673814
  H         8.5870306845        7.2106225928        7.6193354532
  H        14.8120260083       10.1049384174        4.3586129989
  H        13.1059425475       10.2633401579        5.0546489961
  H        14.3398968332       11.5730130246        5.1928290089
  H        10.1178324409       10.2883956923       10.6641859661
      57
 i =     1622, time =      811.000, E =      -287.9741743315
  C        17.0756436849       10.0190290984        5.4473414973
  C        16.2080210658        9.8442138548        6.5568805341
  C        16.7539335742        9.3823571436        7.7936545985
  C        18.1487533666        9.2377718203        7.8967834240
  C        18.9550216006        9.4378773141        6.7275846869
  C        18.4421779858        9.8980640636        5.5668321849
  C        15.9126142145        9.2411813942        8.9719725527
  C        14.5429797302        9.6786389557        8.9256583396
  C        13.9631714367       10.3244116699        7.6905935375
  C        14.6844028285        9.8024529777        6.3936899212
  C        13.7083672010        9.1362220471        9.9394753451
  C        12.2017992033        9.1921697365        9.8254285824
  C        11.6628788936       10.1868895817        8.8170899293
  C        12.4410148539       10.0713063001        7.5203847169
  C        11.6960415283        7.7554969347        9.3520415279
  C        10.6415576333        7.5608756464        8.4037568483
  C         9.7607426873        8.6134588172        8.2111399599
  C        10.1536493611       10.0141225497        8.6069489507
  N         9.4337607882       10.4018446685        9.9228795774
  C         8.9228066598       11.8007979018        9.9353020460
  O        11.7253741007        9.4767016507       11.1513415645
  O        12.1839338499        6.8638612632       10.0760070627
  C        10.1896122020        6.2208971492        7.9361272153
  O         9.0249692830        6.1298130032        7.4080155211
  O         8.5777630622        8.4892569606        7.7809741225
  O        14.0866196717        8.5321614148       11.0971226091
  O        14.2171767403        8.3844565342        6.4222721543
  O        16.3642736353        8.8239540426       10.0967965787
  O        18.7847357460        8.8844226907        8.9929654863
  N        10.9079013143        5.1318339589        8.2306960733
  C         8.2930760676        9.4613244456       10.3336015996
  H        16.6358675263       10.3014914288        4.4878167155
  H        19.1265535371       10.1257138781        4.7820297339
  H         9.7995853036       10.7311310925        7.8763527124
  H        14.8644794638        7.8630079209        5.8684197621
  H        14.1541669962       11.4250960022        7.6737817935
  H        12.1317695294       10.7361240204        6.7561032606
  H        12.2398655772        9.0278886609        7.2260144892
  H        18.1215878215        8.6872772053        9.6875009961
  H        15.0769666394        8.6570001704       10.9352654141
  H         8.6651190244        8.4110935643       10.2363267324
  H         8.0401109935        9.7846924279       11.3328175928
  H         7.4870563058        9.6599028191        9.5626610872
  H         9.6947087230       12.5069920480        9.6404739489
  H         8.0142654372       11.8791821692        9.2701436841
  H         8.7354083797       12.0423733730       10.9957136197
  H        10.4412643179        4.2144026020        8.0822196732
  H        11.5653141605        5.2662796444        8.9725233985
  H        12.3336486148        9.0285035434       11.7368008950
  H        11.7260866429       11.2595812275        9.1121217728
  C        14.1522235521       10.4738858148        5.1933203588
  H        19.9706891789        9.3144392076        6.9179333619
  H         8.5759446987        7.2093072881        7.6149978683
  H        14.8148838180       10.1013906213        4.3514744852
  H        13.0973699260       10.2599585835        5.0636801367
  H        14.3519649908       11.5990555206        5.1888546621
  H        10.1155064355       10.2834796921       10.6649808269
      57
 i =     1623, time =      811.500, E =      -287.9695707587
  C        17.0795352841       10.0174599482        5.4464087130
  C        16.2072176879        9.8428995034        6.5540183441
  C        16.7549220017        9.3811617744        7.7954341248
  C        18.1527213329        9.2387231540        7.8962474311
  C        18.9540035057        9.4378231825        6.7296520181
  C        18.4431097429        9.8952942760        5.5651464637
  C        15.9145476236        9.2416952992        8.9707837050
  C        14.5467541609        9.6802930604        8.9240663922
  C        13.9618902762       10.3283371482        7.6910190585
  C        14.6829163929        9.8009997413        6.3935237077
  C        13.7105111984        9.1372102960        9.9382958722
  C        12.2043872541        9.1910810084        9.8266641765
  C        11.6608873221       10.1894428348        8.8145924667
  C        12.4392352795       10.0705815626        7.5177187501
  C        11.6963661777        7.7547830048        9.3509045715
  C        10.6423975663        7.5611334734        8.4030840880
  C         9.7602490555        8.6142019983        8.2154320878
  C        10.1528309615       10.0141648185        8.6052929981
  N         9.4323698145       10.4001125855        9.9210816723
  C         8.9248300415       11.7994507638        9.9399346744
  O        11.7238938882        9.4778267891       11.1518458686
  O        12.1867021460        6.8605939400       10.0789426259
  C        10.1876517250        6.2227733118        7.9330824689
  O         9.0228628726        6.1316494074        7.4012940229
  O         8.5761333536        8.4865717601        7.7879076747
  O        14.0888393792        8.5301052175       11.0934492849
  O        14.2149745834        8.3864069538        6.4223859886
  O        16.3611904030        8.8269548764       10.0979542177
  O        18.7855342695        8.8848816085        8.9933295660
  N        10.9061082816        5.1308759541        8.2347059558
  C         8.2917466051        9.4620693871       10.3304595394
  H        16.6394565168       10.2941922237        4.4878443147
  H        19.1176945139       10.1164396097        4.7893417072
  H         9.7993622542       10.7190912339        7.8826969278
  H        14.8635322915        7.8610581696        5.8622017931
  H        14.1586561147       11.4421801164        7.6771748435
  H        12.1326619104       10.7333154851        6.7438459980
  H        12.2338990065        9.0351420125        7.2329123259
  H        18.1331150838        8.6938377041        9.6804627428
  H        15.0841440535        8.6627027024       10.9317794698
  H         8.6514150154        8.4032970345       10.2448121550
  H         8.0312194787        9.7826547921       11.3251377345
  H         7.4892311689        9.6439542267        9.5510264262
  H         9.7014297932       12.5014229348        9.6380757265
  H         8.0149143501       11.8905548209        9.2777129076
  H         8.7387259737       12.0313390405       11.0081186373
  H        10.4469789771        4.2269632756        8.0884391826
  H        11.5531275284        5.2667311815        8.9702409391
  H        12.3284054008        9.0237987381       11.7372545993
  H        11.7097907703       11.2658945536        9.1069464603
  C        14.1535191600       10.4762057245        5.1927616519
  H        19.9638710564        9.3164951210        6.9217522442
  H         8.5648053322        7.2076180222        7.6085218074
  H        14.8144590018       10.0984487917        4.3450008647
  H        13.0885970272       10.2564121354        5.0716089981
  H        14.3630352642       11.6222494760        5.1853746314
  H        10.1155134541       10.2784356190       10.6672774632
      57
 i =     1624, time =      812.000, E =      -287.9657801803
  C        17.0829128065       10.0160210523        5.4455271255
  C        16.2065053969        9.8413892774        6.5510077065
  C        16.7558624207        9.3801178605        7.7972051918
  C        18.1566676618        9.2396604397        7.8953102940
  C        18.9527598647        9.4377901413        6.7321725607
  C        18.4440154094        9.8924466507        5.5635407416
  C        15.9164947604        9.2423905080        8.9696619431
  C        14.5502065672        9.6816512303        8.9226927319
  C        13.9606600048       10.3323447787        7.6913709190
  C        14.6813842181        9.7993816568        6.3937869857
  C        13.7126577621        9.1383770376        9.9368544263
  C        12.2069075779        9.1900215825        9.8277627122
  C        11.6588416564       10.1924546220        8.8121372812
  C        12.4376035510       10.0696729405        7.5152380773
  C        11.6969893590        7.7539695923        9.3502893086
  C        10.6431110910        7.5611617672        8.4025788071
  C         9.7599345640        8.6151297777        8.2195740458
  C        10.1521372706       10.0140799189        8.6038472218
  N         9.4308127955       10.3982881003        9.9192137850
  C         8.9267635305       11.7981737734        9.9446136839
  O        11.7221924392        9.4789927508       11.1522031284
  O        12.1893875143        6.8572367165       10.0817138270
  C        10.1858615892        6.2247978206        7.9300887572
  O         9.0206379473        6.1335114853        7.3946727209
  O         8.5743154979        8.4837818887        7.7947107629
  O        14.0910877152        8.5282052294       11.0895256182
  O        14.2130109957        8.3882797013        6.4222752148
  O        16.3582244479        8.8298824012       10.0990947681
  O        18.7865168523        8.8853260462        8.9937412226
  N        10.9040483097        5.1299286501        8.2384430284
  C         8.2904192089        9.4628203093       10.3269438007
  H        16.6434871984       10.2870915587        4.4881420607
  H        19.1103379300       10.1077192595        4.7936372054
  H         9.7981929670       10.7079554286        7.8870944738
  H        14.8603673476        7.8607018898        5.8577522110
  H        14.1626080693       11.4573659040        7.6813943596
  H        12.1313804936       10.7320350587        6.7302174806
  H        12.2293804328        9.0426162875        7.2380104045
  H        18.1425807220        8.7000656067        9.6755403225
  H        15.0942268231        8.6671221669       10.9299080505
  H         8.6367917362        8.3976793261       10.2545101375
  H         8.0213627909        9.7802095813       11.3187055039
  H         7.4927330579        9.6270550557        9.5421920533
  H         9.7086458585       12.4958437586        9.6348489008
  H         8.0175690163       11.9017642776        9.2871303832
  H         8.7409469321       12.0203934155       11.0193249675
  H        10.4532933238        4.2399660463        8.0948088983
  H        11.5443488854        5.2673374392        8.9708438776
  H        12.3246529087        9.0177234851       11.7398805438
  H        11.6948126018       11.2709500505        9.1031568385
  C        14.1551232660       10.4788620833        5.1918179944
  H        19.9622533600        9.3179854424        6.9255826026
  H         8.5538818891        7.2056271730        7.6000499725
  H        14.8105829315       10.0962523953        4.3394517826
  H        13.0804031912       10.2530008293        5.0784175853
  H        14.3728167519       11.6413368431        5.1824048464
  H        10.1176084879       10.2732966220       10.6707577664
      57
 i =     1625, time =      812.500, E =      -287.9638825814
  C        17.0857598395       10.0147011212        5.4447057383
  C        16.2059016150        9.8396709264        6.5478826170
  C        16.7567728403        9.3792338023        7.7989263137
  C        18.1605501055        9.2405834947        7.8939931249
  C        18.9513107122        9.4377854901        6.7351172625
  C        18.4448534069        9.8894913940        5.5620978461
  C        15.9184416506        9.2432715414        8.9686124422
  C        14.5533190137        9.6827248504        8.9215281628
  C        13.9594989290       10.3364757747        7.6916470445
  C        14.6798159877        9.7976270609        6.3944650836
  C        13.7148185341        9.1397165673        9.9351600262
  C        12.2093392493        9.1890152707        9.8287046361
  C        11.6567402631       10.1959192714        8.8097318301
  C        12.4361121488       10.0686846840        7.5129261681
  C        11.6979376134        7.7530219362        9.3502263379
  C        10.6436891954        7.5609605676        8.4022503474
  C         9.7597877004        8.6162165099        8.2235520588
  C        10.1515843737       10.0138106839        8.6026684356
  N         9.4291162808       10.3963575716        9.9173127051
  C         8.9286313379       11.7969823129        9.9493683907
  O        11.7202989132        9.4801825885       11.1524246288
  O        12.1919778866        6.8538132451       10.0843052968
  C        10.1842419131        6.2269569922        7.9271338777
  O         9.0183012275        6.1353986308        7.3881478283
  O         8.5723091127        8.4808834878        7.8013948326
  O        14.0933961885        8.5264656788       11.0853383724
  O        14.2112894573        8.3900678089        6.4219296901
  O        16.3553715012        8.8327394135       10.1002266874
  O        18.7877418475        8.8857710318        8.9941500698
  N        10.9017145224        5.1291097772        8.2418825976
  C         8.2890835333        9.4635417708       10.3230512331
  H        16.6478739705       10.2802571331        4.4885043215
  H        19.1052169004       10.0997556062        4.7941163493
  H         9.7957473774       10.6983983839        7.8888663405
  H        14.8548285459        7.8620815438        5.8552157873
  H        14.1658446924       11.4699443043        7.6863627340
  H        12.1281119589       10.7318813260        6.7157464478
  H        12.2262694159        9.0495834789        7.2411009287
  H        18.1492242629        8.7057210042        9.6735945870
  H        15.1067713705        8.6702189041       10.9295842319
  H         8.6214506475        8.3943487597       10.2653511301
  H         8.0104930534        9.7775215309       11.3135879351
  H         7.4974513355        9.6094147143        9.5360756857
  H         9.7161578815       12.4901476733        9.6310224770
  H         8.0220950994       11.9127180309        9.2983091933
  H         8.7422203229       12.0096003489       11.0290149150
  H        10.4594559092        4.2519215572        8.1010867076
  H        11.5394878105        5.2682276964        8.9749281858
  H        12.3221170268        9.0104587909       11.7444286538
  H        11.6813014928       11.2746839698        9.1007379426
  C        14.1569951022       10.4818932546        5.1904817326
  H        19.9658902439        9.3189094996        6.9294057734
  H         8.5434335326        7.2033910925        7.5897373525
  H        14.8032224443       10.0948779746        4.3349501518
  H        13.0734989217       10.2500060353        5.0841027783
  H        14.3811008748       11.6554482949        5.1799539772
  H        10.1214040636       10.2681035738       10.6749630974
      57
 i =     1626, time =      813.000, E =      -287.9644455479
  C        17.0880788489       10.0134820495        5.4439498766
  C        16.2054171680        9.8377235217        6.5446618562
  C        16.7576755604        9.3785138004        7.8005655718
  C        18.1643471202        9.2414941501        7.8923204523
  C        18.9497174596        9.4378128500        6.7384727433
  C        18.4456054531        9.8863914368        5.5608685223
  C        15.9203822286        9.2443487495        8.9676333724
  C        14.5560913322        9.6835307157        8.9205553447
  C        13.9584162690       10.3407778055        7.6918477602
  C        14.6782127558        9.7957552816        6.3955431428
  C        13.7170169210        9.1412286833        9.9332165528
  C        12.2116745350        9.1880790390        9.8294767716
  C        11.6545722492       10.1998407759        8.8073703125
  C        12.4347426419       10.0677224660        7.5107439601
  C        11.6992367043        7.7519049863        9.3507398631
  C        10.6441287784        7.5605314479        8.4021072203
  C         9.7597930198        8.6174386600        8.2273724478
  C        10.1511778528       10.0133162180        8.6017917508
  N         9.4273035933       10.3942972289        9.9154123831
  C         8.9304796474       11.7958834121        9.9542515158
  O        11.7182437322        9.4813768033       11.1525349605
  O        12.1944753599        6.8503273287       10.0867165395
  C        10.1827822362        6.2292476700        7.9241932620
  O         9.0158497050        6.1373185962        7.3816857620
  O         8.5701072996        8.4778518388        7.8080024759
  O        14.0958117068        8.5248843028       11.0808530369
  O        14.2097919616        8.3917839166        6.4213480228
  O        16.3526144072        8.8355422240       10.1013666307
  O        18.7892549593        8.8862283286        8.9945253746
  N        10.8991236007        5.1285431533        8.2450528039
  C         8.2877248157        9.4642140169       10.3187834589
  H        16.6525328407       10.2737267678        4.4887060530
  H        19.1027743554       10.0926171229        4.7902933823
  H         9.7917686609       10.6908626871        7.8875264837
  H        14.8469368036        7.8651796143        5.8545474152
  H        14.1682391354       11.4794474240        7.6920224600
  H        12.1230759548       10.7323741123        6.7009966161
  H        12.2244945148        9.0553715753        7.2420191596
  H        18.1525845870        8.7106931391        9.6751591956
  H        15.1213036434        8.6719751431       10.9306942279
  H         8.6055666362        8.3932620322       10.2773054228
  H         7.9985503852        9.7747091081       11.3096880878
  H         7.5031835504        9.5911790944        9.5324332073
  H         9.7237872577       12.4841870790        9.6268195700
  H         8.0282598869       11.9233963136        9.3111213116
  H         8.7426976036       11.9989858221       11.0370082366
  H        10.4647032436        4.2613256674        8.1070443581
  H        11.5385947675        5.2694739770        8.9826279286
  H        12.3203340733        9.0022978412       11.7504734910
  H        11.6693357314       11.2771202266        9.0996702121
  C        14.1590980431       10.4853348793        5.1887514099
  H        19.9743117963        9.3193305270        6.9331373752
  H         8.5336695878        7.2009355123        7.5776992226
  H        14.7924279221       10.0943367228        4.3314722491
  H        13.0684613109       10.2476722363        5.0886877493
  H        14.3877772812       11.6640757866        5.1780155739
  H        10.1264498393       10.2628780638       10.6793776638
      57
 i =     1627, time =      813.500, E =      -287.9672714570
  C        17.0898509339       10.0123586911        5.4432720107
  C        16.2050645627        9.8355457911        6.5413974447
  C        16.7585829047        9.3779700220        7.8020751416
  C        18.1679988950        9.2423820835        7.8903436984
  C        18.9480985435        9.4378730943        6.7421907746
  C        18.4462712388        9.8831508455        5.5598834629
  C        15.9222887851        9.2456231651        8.9667313878
  C        14.5584961270        9.6840767343        8.9197652257
  C        13.9574291798       10.3452402223        7.6919718735
  C        14.6765915623        9.7938044941        6.3969925705
  C        13.7192540009        9.1428968670        9.9310504922
  C        12.2138824061        9.1872380275        9.8300593026
  C        11.6523504836       10.2041754785        8.8050699771
  C        12.4334884694       10.0668978547        7.5086687843
  C        11.7008940581        7.7505992183        9.3518439326
  C        10.6444254604        7.5598825608        8.4021592469
  C         9.7599322641        8.6187570277        8.2310022870
  C        10.1509165374       10.0125841615        8.6012393216
  N         9.4254177603       10.3921045730        9.9135684195
  C         8.9323465889       11.7948917500        9.9592643006
  O        11.7160838633        9.4825384228       11.1525647955
  O        12.1968570898        6.8468163520       10.0889233827
  C        10.1814843812        6.2316426128        7.9212769646
  O         9.0133082672        6.1392595911        7.3753159260
  O         8.5677288181        8.4746943378        7.8145069632
  O        14.0983568177        8.5234776271       11.0760839573
  O        14.2085037219        8.3934332537        6.4205447281
  O        16.3499670226        8.8382770265       10.1025216270
  O        18.7910610891        8.8866977174        8.9948581987
  N        10.8963463713        5.1283542378        8.2479826893
  C         8.2863444538        9.4648225098       10.3142091002
  H        16.6573198960       10.2676061791        4.4885146673
  H        19.1031389013       10.0863325348        4.7821215949
  H         9.7861660577       10.6856155070        7.8828604617
  H        14.8369938689        7.8697811065        5.8555316650
  H        14.1696745405       11.4854815462        7.6982556899
  H        12.1165638263       10.7330095006        6.6867207966
  H        12.2240050513        9.0593363942        7.2406297909
  H        18.1525371208        8.7149462104        9.6803143019
  H        15.1371580133        8.6723642328       10.9330686911
  H         8.5895205993        8.3942597811       10.2902142096
  H         7.9856410872        9.7718886158       11.3068174491
  H         7.5095588165        9.5726971023        9.5309329776
  H         9.7312758369       12.4778781259        9.6225113528
  H         8.0356552449       11.9336886173        9.3252199689
  H         8.7425168615       11.9887016419       11.0431400497
  H        10.4682839269        4.2667146259        8.1124107785
  H        11.5412952968        5.2710660285        8.9935058859
  H        12.3187600346        8.9937125006       11.7574047919
  H        11.6591137878       11.2783253899        9.0999570856
  C        14.1613719794       10.4891737846        5.1866556888
  H        19.9865238201        9.3193523842        6.9365889397
  H         8.5248991791        7.1982895108        7.5641810112
  H        14.7784695155       10.0945857933        4.3289067728
  H        13.0657947991       10.2462421342        5.0921445466
  H        14.3927148220       11.6668662102        5.1766002144
  H        10.1322160704       10.2576940782       10.6834229316
      57
 i =     1628, time =      814.000, E =      -287.9715123874
  C        17.0910631555       10.0113283609        5.4426831888
  C        16.2048517954        9.8331464313        6.5381513542
  C        16.7595034588        9.3776136717        7.8034064576
  C        18.1714383419        9.2432321680        7.8881341717
  C        18.9466037324        9.4379655766        6.7462030949
  C        18.4468767649        9.8797947055        5.5591373295
  C        15.9241274889        9.2470902855        8.9659132508
  C        14.5605065142        9.6843729275        8.9191464933
  C        13.9565527105       10.3498226972        7.6920194755
  C        14.6749741828        9.7918192123        6.3987719123
  C        13.7215230793        9.1446967129        9.9287002557
  C        12.2159286597        9.1865167714        9.8304352500
  C        11.6500969326       10.2088528886        8.8028523837
  C        12.4323431261       10.0663080046        7.5066799876
  C        11.7029015613        7.7490958082        9.3535349926
  C        10.6445791465        7.5590294314        8.4024139382
  C         9.7601821873        8.6201244713        8.2344010924
  C        10.1507847184       10.0116345602        8.6010041056
  N         9.4235059975       10.3897865108        9.9118386962
  C         8.9342731438       11.7940181704        9.9643889499
  O        11.7138842084        9.4836264172       11.1525479773
  O        12.1990959690        6.8433262992       10.0908995515
  C        10.1803497268        6.2341054363        7.9184060593
  O         9.0107120289        6.1412042475        7.3690833208
  O         8.5652048441        8.4714350004        7.8208630867
  O        14.1010417851        8.5222651081       11.0710667356
  O        14.2073984951        8.3950279947        6.4195510074
  O        16.3474522354        8.8409220305       10.1036964801
  O        18.7931282809        8.8871700960        8.9951671997
  N        10.8934761427        5.1286373506        8.2507197202
  C         8.2849505094        9.4653636296       10.3094354943
  H        16.6620728799       10.2620073095        4.4877190085
  H        19.1060381927       10.0808230145        4.7700725074
  H         9.7790411280       10.6826169107        7.8750226372
  H        14.8255591919        7.8754687011        5.8577450353
  H        14.1700822037       11.4878671430        7.7049168669
  H        12.1089076755       10.7333121400        6.6736772733
  H        12.2247485836        9.0610143831        7.2368971791
  H        18.1494099836        8.7185677440        9.6885980335
  H        15.1536050263        8.6713961717       10.9364680097
  H         8.5737749708        8.3970267216       10.3038662009
  H         7.9719668799        9.7691600068       11.3046683499
  H         7.5160785242        9.5543785912        9.5310950616
  H         9.7383614262       12.4711773077        9.6183789012
  H         8.0437336321       11.9434819067        9.3401229478
  H         8.7418167222       11.9789383912       11.0473645789
  H        10.4696696803        4.2670921729        8.1169735171
  H        11.5468022147        5.2729273860        9.0066449886
  H        12.3168354597        8.9852394871       11.7645375267
  H        11.6508271901       11.2784483042        9.1015907850
  C        14.1637476524       10.4933675062        5.1842475886
  H        20.0011644998        9.3191099469        6.9395353741
  H         8.5174312049        7.1954722963        7.5494936557
  H        14.7618117914       10.0955064472        4.3270117106
  H        13.0658259902       10.2459169982        5.0944528187
  H        14.3958438151       11.6637863215        5.1757102077
  H        10.1381623496       10.2526315091       10.6865515996
      57
 i =     1629, time =      814.500, E =      -287.9759234503
  C        17.0917298496       10.0103728756        5.4421808946
  C        16.2047785659        9.8305012332        6.5349362115
  C        16.7604580638        9.3774483699        7.8045352381
  C        18.1746537740        9.2440401476        7.8857412294
  C        18.9453691347        9.4380915238        6.7504914136
  C        18.4474794138        9.8763068073        5.5585810330
  C        15.9258923219        9.2487660734        8.9651715996
  C        14.5621323758        9.6844364722        8.9186748978
  C        13.9557838011       10.3545375427        7.6919925478
  C        14.6733581859        9.7898138807        6.4008596995
  C        13.7238494056        9.1466287409        9.9261728843
  C        12.2178131612        9.1859258997        9.8305973655
  C        11.6478021894       10.2138609240        8.8007035091
  C        12.4312801220       10.0660153939        7.5047264331
  C        11.7052715775        7.7473700343        9.3558223110
  C        10.6445973374        7.5579794351        8.4028793079
  C         9.7605194546        8.6215115520        8.2375826332
  C        10.1507506196       10.0105005279        8.6010471143
  N         9.4215823048       10.3873184261        9.9102485880
  C         8.9363336476       11.7932531950        9.9696790074
  O        11.7116728299        9.4846191858       11.1525160926
  O        12.2012012755        6.8398484048       10.0926522716
  C        10.1793582389        6.2366352254        7.9155626927
  O         9.0080564261        6.1431651258        7.3629376548
  O         8.5625324369        8.4680562005        7.8271214325
  O        14.1039096595        8.5212465610       11.0657708855
  O        14.2064205348        8.3966149675        6.4183955226
  O        16.3450571244        8.8434951876       10.1049137926
  O        18.7954301031        8.8876378655        8.9954988652
  N        10.8905570474        5.1294400525        8.2533628420
  C         8.2835324852        9.4658529366       10.3045166715
  H        16.6667086325       10.2569415365        4.4861391009
  H        19.1109171828       10.0758302292        4.7548466818
  H         9.7705548672       10.6814905169        7.8643800342
  H        14.8132188785        7.8817431842        5.8606131642
  H        14.1694513314       11.4866857240        7.7119564429
  H        12.1003212520       10.7328844784        6.6623387834
  H        12.2266986221        9.0602207655        7.2308339259
  H        18.1438451995        8.7217993794        9.6992481677
  H        15.1701864030        8.6691023305       10.9406550655
  H         8.5585747330        8.4011648547       10.3182509357
  H         7.9575707736        9.7665665328       11.3028162710
  H         7.5222630866        9.5363496340        9.5323233359
  H         9.7449230536       12.4639743511        9.6146259449
  H         8.0519872402       11.9528369740        9.3555066849
  H         8.7407192292       11.9697454601       11.0498343799
  H        10.4687013670        4.2621860113        8.1206999264
  H        11.5541793702        5.2749784871        9.0210710009
  H        12.3140273172        8.9772654449       11.7713230002
  H        11.6445073447       11.2777122709        9.1045816063
  C        14.1661917289       10.4979198970        5.1815597381
  H        20.0169729305        9.3187416522        6.9418065890
  H         8.5114292130        7.1924444394        7.5337402142
  H        14.7427968583       10.0969228518        4.3253903641
  H        13.0686871806       10.2468446903        5.0956442586
  H        14.3972149440       11.6550713225        5.1753238314
  H        10.1438851072       10.2476802257       10.6883507790
      57
 i =     1630, time =      815.000, E =      -287.9792439242
  C        17.0918547500       10.0094930586        5.4417670126
  C        16.2048428366        9.8276350779        6.5318233153
  C        16.7614484221        9.3774808809        7.8054186976
  C        18.1775755020        9.2447848541        7.8832650412
  C        18.9445510443        9.4382520289        6.7549500776
  C        18.4481374756        9.8727396652        5.5581569195
  C        15.9275446118        9.2506361838        8.9645127471
  C        14.5633549972        9.6842829001        8.9183335077
  C        13.9551298987       10.3592951210        7.6918935452
  C        14.6717713363        9.7878391259        6.4031938105
  C        13.7262128190        9.1486577117        9.9235228862
  C        12.2195024207        9.1854854100        9.8305366468
  C        11.6455011401       10.2190888638        8.7986479681
  C        12.4302915214       10.0660609205        7.5027950428
  C        11.7079678121        7.7454331398        9.3586682265
  C        10.6444896431        7.5567608513        8.4035556164
  C         9.7609130737        8.6228617465        8.2405019500
  C        10.1507734696       10.0092543567        8.6013097675
  N         9.4196899635       10.3847230899        9.9088460082
  C         8.9385657459       11.7925957675        9.9750847032
  O        11.7095115092        9.4854812615       11.1524955664
  O        12.2031448609        6.8364351835       10.0941572686
  C        10.1785070081        6.2391844354        7.9127844865
  O         9.0053851594        6.1451204964        7.3569404700
  O         8.5597588107        8.4646086888        7.8332158262
  O        14.1069436126        8.5204405731       11.0602696553
  O        14.2055241551        8.3982190349        6.4171366492
  O        16.3428166732        8.8459661911       10.1061732673
  O        18.7978845223        8.8880820816        8.9959069289
  N        10.8876663004        5.1307417877        8.2559574611
  C         8.2821072913        9.4663047727       10.2996065954
  H        16.6710742067       10.2524998290        4.4836772791
  H        19.1169482191       10.0711392240        4.7376609196
  H         9.7611409094       10.6816885948        7.8517212052
  H        14.8009255472        7.8878668641        5.8633709475
  H        14.1678227253       11.4822221518        7.7191988667
  H        12.0911485871       10.7314253330        6.6532878039
  H        12.2298296923        9.0570389257        7.2226466654
  H        18.1367691031        8.7248672248        9.7110819982
  H        15.1861829873        8.6655749115       10.9452904579
  H         8.5444578121        8.4061258071       10.3331023971
  H         7.9427866554        9.7641961337       11.3008367004
  H         7.5274749746        9.5190530223        9.5339354108
  H         9.7507594995       12.4563288563        9.6115053354
  H         8.0597196198       11.9616590152        9.3707338635
  H         8.7393524893       11.9613506397       11.0507651060
  H        10.4655918334        4.2525516126        8.1235997388
  H        11.5623102812        5.2771034680        9.0354935884
  H        12.3099466180        8.9702640726       11.7771699096
  H        11.6402907949       11.2764004652        9.1088941592
  C        14.1686285956       10.5027366388        5.1786843791
  H        20.0324564750        9.3183808227        6.9432209783
  H         8.5071451430        7.1892055750        7.5173075848
  H        14.7221949371       10.0985759345        4.3235729691
  H        13.0742928565       10.2491201791        5.0957340859
  H        14.3969100009       11.6413795837        5.1754231733
  H        10.1489433432       10.2429072411       10.6884716729
      57
 i =     1631, time =      815.500, E =      -287.9806849662
  C        17.0914559890       10.0086749272        5.4414289459
  C        16.2050382031        9.8245290966        6.5288285248
  C        16.7624906023        9.3777146718        7.8060364976
  C        18.1801906568        9.2454574678        7.8807698935
  C        18.9442717643        9.4384530513        6.7595371190
  C        18.4489206215        9.8690882218        5.5577909590
  C        15.9290762788        9.2527143241        8.9639310233
  C        14.5641855112        9.6839289022        8.9180957616
  C        13.9545813440       10.3640698016        7.6917243956
  C        14.6702146142        9.7859105534        6.4057450683
  C        13.7286291550        9.1507809219        9.9207626399
  C        12.2209968120        9.1852033138        9.8302483833
  C        11.6431917248       10.2245055781        8.7966732957
  C        12.4293510508       10.0664523431        7.5008430096
  C        11.7109885625        7.7432718738        9.3620679893
  C        10.6442690439        7.5553861935        8.4044496139
  C         9.7613365507        8.6241411168        8.2431692501
  C        10.1508064023       10.0079594310        8.6017229037
  N         9.4178328333       10.3819839029        9.9076439374
  C         8.9410377682       11.7920265939        9.9806375677
  O        11.7074159738        9.4862002077       11.1525044616
  O        12.2049365980        6.8330761994       10.0954216203
  C        10.1777748625        6.2417481239        7.9100657417
  O         9.0026977728        6.1470823852        7.3510464256
  O         8.5568861804        8.4610915944        7.8391859255
  O        14.1101678315        8.5198459820       11.0545528856
  O        14.2046439556        8.3998954404        6.4158176003
  O        16.3407284269        8.8483480738       10.1074936677
  O        18.8004443971        8.8884918471        8.9964534049
  N        10.8848064671        5.1324868257        8.2585803397
  C         8.2806670851        9.4667462806       10.2947771862
  H        16.6751178760       10.2486694743        4.4802785525
  H        19.1233244863       10.0664408175        4.7195726429
  H         9.7511601349       10.6825428272        7.8377899392
  H        14.7894815851        7.8931510435        5.8652325692
  H        14.1652705118       11.4749362819        7.7265936346
  H        12.0815556567       10.7287273643        6.6467948162
  H        12.2341804802        9.0517904901        7.2125264775
  H        18.1290507753        8.7280502770        9.7230451844
  H        15.2012095413        8.6608873543       10.9500913807
  H         8.5317006247        8.4113952069       10.3484092149
  H         7.9277163067        9.7620993518       11.2982814127
  H         7.5311905716        9.5025986759        9.5352581767
  H         9.7558316300       12.4482225395        9.6091782240
  H         8.0663909197       11.9700222317        9.3854313448
  H         8.7378114110       11.9538291909       11.0505182566
  H        10.4608379877        4.2393062964        8.1258391691
  H        11.5702734937        5.2792423757        9.0489522318
  H        12.3042761204        8.9644850388       11.7817207526
  H        11.6381903002       11.2748131708        9.1145465848
  C        14.1710284403       10.5077812873        5.1756756430
  H        20.0465506876        9.3181327544        6.9436826041
  H         8.5046961941        7.1856934567        7.5003101933
  H        14.7005080032       10.1001869050        4.3209909299
  H        13.0824312852       10.2528130097        5.0947683485
  H        14.3951046615       11.6235359370        5.1759805289
  H        10.1530720982       10.2382814574       10.6867078231
      57
 i =     1632, time =      816.000, E =      -287.9800968850
  C        17.0905554497       10.0079122582        5.4411508240
  C        16.2053545942        9.8211879433        6.5259896581
  C        16.7635911719        9.3781518042        7.8063658161
  C        18.1824679590        9.2460429630        7.8783411837
  C        18.9446399332        9.4387020339        6.7641684765
  C        18.4498857906        9.8653737018        5.5574155469
  C        15.9304683843        9.2549986602        8.9634266969
  C        14.5646291082        9.6833932586        8.9179355910
  C        13.9541289819       10.3687837452        7.6914875047
  C        14.6687018808        9.7840579676        6.4084639437
  C        13.7310924276        9.1529797444        9.9179255261
  C        12.2222864121        9.1850889157        9.8297307828
  C        11.6408910956       10.2300367529        8.7947822576
  C        12.4284408769       10.0671715001        7.4988468565
  C        11.7143061924        7.7408925368        9.3659888112
  C        10.6439513667        7.5538786858        8.4055618884
  C         9.7617596868        8.6253057544        8.2455738204
  C        10.1508008884       10.0066912709        8.6022120218
  N         9.4160222236       10.3791068540        9.9066575366
  C         8.9437908866       11.7915267226        9.9863175645
  O        11.7054092727        9.4867641912       11.1525522852
  O        12.2065749085        6.8297818365       10.0964439710
  C        10.1771449478        6.2443031452        7.9074237645
  O         9.0000141213        6.1490458994        7.3452538672
  O         8.5539384966        8.4575343715        7.8450265498
  O        14.1135783826        8.5194622201       11.0486552548
  O        14.2037251383        8.4016849129        6.4144894732
  O        16.3388090672        8.8506356402       10.1088815730
  O        18.8030466353        8.8888551452        8.9971913911
  N        10.8819809513        5.1345760944        8.2612725314
  C         8.2792113135        9.4672019054       10.2901299401
  H        16.6787814430       10.2454513517        4.4759855998
  H        19.1292316347       10.0614824718        4.7017492073
  H         9.7410675109       10.6833700076        7.8234669611
  H        14.7797260352        7.8969017304        5.8654272953
  H        14.1619284179       11.4655265462        7.7340438419
  H        12.0717431603       10.7247016400        6.6430642346
  H        12.2397813096        9.0450304429        7.2008086674
  H        18.1215419469        8.7315695086        9.7340751452
  H        15.2148097296        8.6551585010       10.9547396915
  H         8.5206609879        8.4164305294       10.3640587198
  H         7.9125714752        9.7603580851       11.2947622467
  H         7.5329210704        9.4871873077        9.5356595958
  H         9.7601142142       12.4397432474        9.6077940017
  H         8.0714817528       11.9779350339        9.3991561799
  H         8.7361870456       11.9473159390       11.0495394199
  H        10.4551385674        4.2240423857        8.1276174277
  H        11.5772290524        5.2813487262        9.0605472703
  H        12.2968581170        8.9601273835       11.7847102381
  H        11.6382280126       11.2732686153        9.1215183989
  C        14.1733495593       10.5129554075        5.1726126229
  H        20.0582886826        9.3180792753        6.9431387733
  H         8.5041915699        7.1818598632        7.4829821588
  H        14.6784068771       10.1014450132        4.3170688075
  H        13.0926671068       10.2579283242        5.0928077524
  H        14.3920638011       11.6028393331        5.1769650176
  H        10.1560490263       10.2337950977       10.6829664781
      57
 i =     1633, time =      816.500, E =      -287.9779192213
  C        17.0891854356       10.0072017853        5.4409112017
  C        16.2057775193        9.8176295960        6.5233504007
  C        16.7647510064        9.3787906206        7.8063891513
  C        18.1843756357        9.2465252239        7.8760703152
  C        18.9457360536        9.4390077001        6.7687403153
  C        18.4510723092        9.8616266111        5.5569748399
  C        15.9317008204        9.2574775111        8.9630030706
  C        14.5646949470        9.6826982343        8.9178250073
  C        13.9537601339       10.3733297533        7.6911859213
  C        14.6672520622        9.7823153474        6.4112898257
  C        13.7335845752        9.1552283905        9.9150539283
  C        12.2233612583        9.1851488017        9.8289871304
  C        11.6386249373       10.2355901610        8.7929834337
  C        12.4275485507       10.0681761166        7.4967958499
  C        11.7178767839        7.7383144586        9.3703776529
  C        10.6435562936        7.5522679977        8.4068858376
  C         9.7621499216        8.6263097989        8.2477011601
  C        10.1507113392       10.0055254479        8.6027039302
  N         9.4142676904       10.3761104293        9.9058950727
  C         8.9468403280       11.7910758739        9.9920750390
  O        11.7035106776        9.4871682857       11.1526387053
  O        12.2080572754        6.8265670295       10.0972246348
  C        10.1766007002        6.2468187832        7.9048873302
  O         8.9973628741        6.1510020539        7.3395767189
  O         8.5509501770        8.4539788203        7.8507174601
  O        14.1171577104        8.5192833352       11.0426285538
  O        14.2027287601        8.4036109854        6.4131969431
  O        16.3370811540        8.8528181390       10.1103354382
  O        18.8056271262        8.8891624651        8.9981598277
  N        10.8791875567        5.1368889213        8.2640508831
  C         8.2777364990        9.4676902423       10.2857635151
  H        16.6820238596       10.2428336787        4.4709364911
  H        19.1339500494       10.0560693592        4.6852927979
  H         9.7313279679       10.6835436706        7.8096378739
  H        14.7723179951        7.8985915911        5.8633671420
  H        14.1579896970       11.4549252212        7.7414418601
  H        12.0619040644       10.7193862095        6.6421567353
  H        12.2466381918        9.0374821912        7.1879358016
  H        18.1149781942        8.7355806626        9.7432493068
  H        15.2265563184        8.6485460655       10.9589142075
  H         8.5116754304        8.4207397292       10.3798991457
  H         7.8975971976        9.7590757130       11.2899813548
  H         7.5323262418        9.4730144279        9.5346364196
  H         9.7636350553       12.4310548168        9.6074608066
  H         8.0746066903       11.9853711483        9.4115192648
  H         8.7345623796       11.9419498341       11.0483466997
  H        10.4492614899        4.2085366127        8.1291451373
  H        11.5824922605        5.2833966539        9.0695503004
  H        12.2877006960        8.9572791468       11.7860228872
  H        11.6403912552       11.2720699954        9.1297480663
  C        14.1755529946       10.5181134961        5.1695804642
  H        20.0669256458        9.3182738102        6.9415959163
  H         8.5056825357        7.1776748963        7.4656061257
  H        14.6565912117       10.1020547678        4.3112988149
  H        13.1043475116       10.2643996905        5.0899400505
  H        14.3881638397       11.5810697974        5.1783411791
  H        10.1577381137       10.2294399968       10.6772968156
      57
 i =     1634, time =      817.000, E =      -287.9750144669
  C        17.0873900725       10.0065413060        5.4406837708
  C        16.2062886070        9.8138810765        6.5209530643
  C        16.7659665621        9.3796251130        7.8060972580
  C        18.1858889554        9.2468894808        7.8740457023
  C        18.9476057757        9.4393794710        6.7731412794
  C        18.4524985456        9.8578798178        5.5564290259
  C        15.9327562760        9.2601318850        8.9626651071
  C        14.5643991671        9.6818694840        8.9177340151
  C        13.9534580081       10.3775842886        7.6908229009
  C        14.6658861460        9.7807168221        6.4141562934
  C        13.7360793431        9.1574975336        9.9121941134
  C        12.2242148223        9.1853851214        9.8280261818
  C        11.6364225953       10.2410690083        8.7912882920
  C        12.4266670489       10.0694062494        7.4946908598
  C        11.7216443153        7.7355681000        9.3751648022
  C        10.6431056480        7.5505873700        8.4084097330
  C         9.7624754210        8.6271097372        8.2495390220
  C        10.1504983488       10.0045295585        8.6031329526
  N         9.4125741210       10.3730211320        9.9053553755
  C         8.9501736822       11.7906531537        9.9978408223
  O        11.7017317871        9.4874165076       11.1527534148
  O        12.2093839708        6.8234450325       10.0977694125
  C        10.1761254263        6.2492630439        7.9024892206
  O         8.9947776490        6.1529381620        7.3340362487
  O         8.5479612080        8.4504706253        7.8562339941
  O        14.1208815611        8.5192977921       11.0365292672
  O        14.2016386631        8.4056748285        6.4119677094
  O        16.3355678167        8.8548844916       10.1118470578
  O        18.8081278650        8.8894079877        8.9993807981
  N        10.8764204862        5.1393033360        8.2669136105
  C         8.2762314864        9.4682198700       10.2817567701
  H        16.6848274776       10.2407857456        4.4653531258
  H        19.1369153918       10.0500701162        4.6711347750
  H         9.7223642585       10.6825494634        7.7971055505
  H        14.7675792451        7.8979976873        5.8587901128
  H        14.1536963304       11.4442455368        7.7486867203
  H        12.0522020909       10.7129428202        6.6439653129
  H        12.2547181603        9.0299427322        7.1744154181
  H        18.1099326302        8.7401699012        9.7498613282
  H        15.2360843002        8.6412343827       10.9623198913
  H         8.5050065206        8.4239529085       10.3957596714
  H         7.8830354134        9.7583705173       11.2837550493
  H         7.5292922759        9.4602360226        9.5318900121
  H         9.7664846154       12.4223789920        9.6082327187
  H         8.0755878508       11.9922737100        9.4222564130
  H         8.7330107114       11.9378485109       11.0474864849
  H        10.4439211377        4.1944733218        8.1306147605
  H        11.5855718791        5.2853756172        9.0754520012
  H        12.2769721933        8.9558962886       11.7857121088
  H        11.6446201534       11.2714664253        9.1391291702
  C        14.1776101783       10.5230721888        5.1666569119
  H        20.0719958300        9.3187397730        6.9391195032
  H         8.5091451883        7.1731249702        7.4484730378
  H        14.6357009319       10.1017883177        4.3033282957
  H        13.1166371295       10.2720911158        5.0862801197
  H        14.3838853744       11.5604169605        5.1800721620
  H        10.1580990548       10.2252017628       10.6698845356
      57
 i =     1635, time =      817.500, E =      -287.9722677073
  C        17.0851937454       10.0059187627        5.4404357062
  C        16.2068750253        9.8099163540        6.5187996677
  C        16.7672499569        9.3806593194        7.8054835536
  C        18.1870145983        9.2471287652        7.8723161649
  C        18.9502911491        9.4398329191        6.7773287119
  C        18.4541851114        9.8541069946        5.5557472222
  C        15.9336374688        9.2629793104        8.9624148242
  C        14.5637581843        9.6809216640        8.9176297317
  C        13.9531983626       10.3814829039        7.6903956946
  C        14.6646047085        9.7792706147        6.4170397538
  C        13.7385833150        9.1597920180        9.9093485553
  C        12.2248571245        9.1858004765        9.8268456083
  C        11.6342810295       10.2464651979        8.7896847896
  C        12.4257821474       10.0708121197        7.4925117236
  C        11.7256050138        7.7326482377        9.3803461333
  C        10.6426154168        7.5488451300        8.4101407012
  C         9.7627104877        8.6276779907        8.2511065386
  C        10.1501269079       10.0037445519        8.6034512463
  N         9.4109144459       10.3698225519        9.9050202968
  C         8.9538040853       11.7902323634       10.0036237708
  O        11.7000480220        9.4875254286       11.1528780671
  O        12.2105785029        6.8203775047       10.0980969366
  C        10.1756943613        6.2516424675        7.9002281022
  O         8.9922558903        6.1548675876        7.3285715461
  O         8.5449680567        8.4470002219        7.8616363656
  O        14.1247806622        8.5194909761       11.0303176409
  O        14.2004475510        8.4078842967        6.4107878270
  O        16.3342677435        8.8568567511       10.1134259553
  O        18.8105392155        8.8895932611        9.0008796532
  N        10.8736299883        5.1417480312        8.2698890606
  C         8.2746517238        9.4687940213       10.2781008312
  H        16.6872355309       10.2392316805        4.4594278041
  H        19.1377826637       10.0433208664        4.6597761132
  H         9.7143902625       10.6799952046        7.7863491226
  H        14.7653611228        7.8952507764        5.8517519180
  H        14.1492508124       11.4345257349        7.7558039518
  H        12.0426074588       10.7055422421        6.6482571665
  H        12.2640734349        9.0230736707        7.1605629564
  H        18.1067276722        8.7454305613        9.7535427192
  H        15.2432481526        8.6333064558       10.9647516499
  H         8.5007285026        8.4259149652       10.4116994112
  H         7.8688810605        9.7583638102       11.2759199197
  H         7.5239056497        9.4487718803        9.5273133470
  H         9.7688543166       12.4138451247        9.6101251856
  H         8.0744895277       11.9986574562        9.4314166043
  H         8.7315745752       11.9350389141       11.0474670539
  H        10.4396229442        4.1830556770        8.1322039142
  H        11.5862164224        5.2873160902        9.0780479788
  H        12.2648175596        8.9557811748       11.7839905105
  H        11.6508849426       11.2716155431        9.1496605096
  C        14.1795386470       10.5276998332        5.1638573283
  H        20.0733914921        9.3194797615        6.9357829452
  H         8.5145417592        7.1681475535        7.4315944623
  H        14.6159410270       10.1005218751        4.2928959178
  H        13.1287660512       10.2809347357        5.0819031333
  H        14.3797102586       11.5429879328        5.1821524277
  H        10.1571921122       10.2209907462       10.6609189679
      57
 i =     1636, time =      818.000, E =      -287.9705708468
  C        17.0826499556       10.0053304098        5.4401360591
  C        16.2075160124        9.8057606442        6.5169191491
  C        16.7685950870        9.3818845616        7.8045514056
  C        18.1877481662        9.2472339036        7.8709458418
  C        18.9537794685        9.4403790059        6.7812080174
  C        18.4561162148        9.8503276630        5.5549223507
  C        15.9343373352        9.2660000678        8.9622610814
  C        14.5627955849        9.6798810973        8.9174793123
  C        13.9529598401       10.3849089537        7.6899056748
  C        14.6634261899        9.7780041222        6.4198800827
  C        13.7410661831        9.1620876880        9.9065554709
  C        12.2252900925        9.1863917530        9.8254581808
  C        11.6322264617       10.2517079805        8.7881858986
  C        12.4248978867       10.0723252997        7.4902771147
  C        11.7297030108        7.7295903663        9.3858507804
  C        10.6421071021        7.5470704877        8.4120641987
  C         9.7628268093        8.6279805443        8.2524016288
  C        10.1495728417       10.0032123324        8.6036172697
  N         9.4092773890       10.3665414582        9.9048708287
  C         8.9576783607       11.7897954854       10.0093542270
  O        11.6984493027        9.4875166449       11.1529835450
  O        12.2116497460        6.8173626825       10.0982225280
  C        10.1752901993        6.2539337392        7.8981345884
  O         8.9898311258        6.1567749036        7.3231958764
  O         8.5420074044        8.4436008943        7.8669136723
  O        14.1288363819        8.5198464224       11.0240288341
  O        14.1991850155        8.4101988426        6.4096373810
  O        16.3331975173        8.8587307429       10.1150570145
  O        18.8128284178        8.8897199857        9.0026521488
  N        10.8708015921        5.1441401195        8.2729569947
  C         8.2729622492        9.4693936040       10.2748132126
  H        16.6892651089       10.2381140750        4.4534584101
  H        19.1363359954       10.0357887095        4.6516881299
  H         9.7076574471       10.6756404344        7.7778671630
  H        14.7652197938        7.8908239998        5.8427256023
  H        14.1449151505       11.4269279977        7.7627400986
  H        12.0331655986       10.6975338389        6.6546377771
  H        12.2746122876        9.0175551786        7.1468552768
  H        18.1055919709        8.7513416632        9.7540649422
  H        15.2478485107        8.6249422322       10.9660037664
  H         8.4989162859        8.4266105149       10.4275511844
  H         7.8552859446        9.7591984468       11.2665042747
  H         7.5165245708        9.4386773328        9.5210589401
  H         9.7709462373       12.4057233043        9.6130988374
  H         8.0715768874       12.0044125974        9.4390500033
  H         8.7303160078       11.9335703016       11.0487349489
  H        10.4367942062        4.1753449401        8.1340282567
  H        11.5843114268        5.2892266580        9.0772501620
  H        12.2516463482        8.9566274383       11.7812276758
  H        11.6590733133       11.2725829886        9.1611794931
  C        14.1813454351       10.5317962247        5.1612129554
  H        20.0712107650        9.3204639747        6.9317285120
  H         8.5217259117        7.1627709576        7.4151816392
  H        14.5976525600       10.0982673015        4.2800894191
  H        13.1397419846       10.2907312233        5.0769413134
  H        14.3761862170       11.5311201722        5.1845591728
  H        10.1551680706       10.2167593806       10.6507919135
      57
 i =     1637, time =      818.500, E =      -287.9705821458
  C        17.0798002720       10.0047675071        5.4397530347
  C        16.2081945395        9.8014124154        6.5153215431
  C        16.7700028976        9.3832985344        7.8033046924
  C        18.1881011173        9.2471998906        7.8699746909
  C        18.9580487459        9.4410320671        6.7847213775
  C        18.4582724949        9.8465316735        5.5539582292
  C        15.9348584779        9.2691928660        8.9622134993
  C        14.5615320334        9.6787676645        8.9172481455
  C        13.9527204982       10.3877864048        7.6893508933
  C        14.6623600699        9.7769333584        6.4226392017
  C        13.7435113695        9.1643775574        9.9038310590
  C        12.2255220482        9.1871569612        9.8238699573
  C        11.6302707938       10.2567744601        8.7867970171
  C        12.4240190979       10.0738892374        7.4880017229
  C        11.7339089147        7.7264134596        9.3916423417
  C        10.6415982694        7.5452788252        8.4141759260
  C         9.7627989754        8.6279906459        8.2534353996
  C        10.1488165676       10.0029580331        8.6036035898
  N         9.4076342451       10.3631842766        9.9048794365
  C         8.9617508473       11.7893246379       10.0150061280
  O        11.6969063727        9.4874196374       11.1530333059
  O        12.2126169101        6.8143732942       10.0981664914
  C        10.1748931934        6.2561323296        7.8962252590
  O         8.9875223280        6.1586544501        7.3178850780
  O         8.5390956023        8.4402789610        7.8720920478
  O        14.1330561377        8.5203489943       11.0176504847
  O        14.1978876969        8.4125782864        6.4084723120
  O        16.3323630743        8.8605189737       10.1167316417
  O        18.8149887568        8.8897938017        9.0046933461
  N        10.8679003988        5.1464353968        8.2761077385
  C         8.2711101298        9.4699886224       10.2718647912
  H        16.6909512239       10.2373632502        4.4477098471
  H        19.1325194819       10.0274389820        4.6470594322
  H         9.7022839109       10.6693562407        7.7719410145
  H        14.7664575036        7.8854045394        5.8323841313
  H        14.1408974972       11.4224050091        7.7694998239
  H        12.0238019359       10.6892952167        6.6626271797
  H        12.2862740186        9.0139028623        7.1336378483
  H        18.1065869288        8.7578728885        9.7514336316
  H        15.2497988679        8.6162607438       10.9659322520
  H         8.4995386218        8.4262099259       10.4432331189
  H         7.8422650169        9.7610284020       11.2555800527
  H         7.5076526051        9.4299089531        9.5134273240
  H         9.7730118924       12.3982393372        9.6170930790
  H         8.0672778461       12.0094442907        9.4453821215
  H         8.7292945290       11.9334421351       11.0516210484
  H        10.4356859289        4.1719878085        8.1361716616
  H        11.5799134626        5.2911313697        9.0731655569
  H        12.2378855355        8.9580156084       11.7779123743
  H        11.6690973285       11.2743294502        9.1735580442
  C        14.1830670522       10.5352193227        5.1587133446
  H        20.0658218034        9.3216425212        6.9271032608
  H         8.5305348552        7.1570260527        7.3993049624
  H        14.5809096722       10.0951605523        4.2651613461
  H        13.1486678807       10.3013358322        5.0714995711
  H        14.3737624134       11.5266169733        5.1872829354
  H        10.1522562681       10.2124169633       10.6399191137
      57
 i =     1638, time =      819.000, E =      -287.9724607105
  C        17.0767212974       10.0042265334        5.4392623013
  C        16.2088861621        9.7969199515        6.5140298654
  C        16.7714566283        9.3848820337        7.8017664844
  C        18.1880903017        9.2470251454        7.8694392432
  C        18.9629987513        9.4417988314        6.7877819287
  C        18.4605959737        9.8427482278        5.5528849622
  C        15.9352015649        9.2725190680        8.9622843420
  C        14.5600038226        9.6776136750        8.9169039199
  C        13.9524646252       10.3900336735        7.6887363308
  C        14.6614272421        9.7760843981        6.4252509490
  C        13.7458716041        9.1666306153        9.9012189887
  C        12.2255607662        9.1880835489        9.8221065329
  C        11.6284482373       10.2615957218        8.7855426446
  C        12.4231669353       10.0754351432        7.4857361853
  C        11.7381456631        7.7231756660        9.3976181227
  C        10.6411110559        7.5435035867        8.4164461559
  C         9.7626043060        8.6276856729        8.2542103947
  C        10.1478543953       10.0029978038        8.6033952318
  N         9.4059697277       10.3597967963        9.9050132287
  C         8.9659178494       11.7888108203       10.0204995420
  O        11.6954016519        9.4872706662       11.1529842094
  O        12.2134901701        6.8114113632       10.0979523077
  C        10.1744891264        6.2582115323        7.8945387856
  O         8.9853768471        6.1604754412        7.3126740363
  O         8.5362813525        8.4370759414        7.8771353570
  O        14.1373965873        8.5209783235       11.0112399338
  O        14.1966133803        8.4149480011        6.4072544374
  O        16.3317774178        8.8622168162       10.1184181734
  O        18.8169983177        8.8898220053        9.0069634239
  N        10.8649225460        5.1485857997        8.2792859656
  C         8.2690615121        9.4705299697       10.2692433961
  H        16.6923047975       10.2369206081        4.4424969403
  H        19.1264732275       10.0183739516        4.6459195595
  H         9.6983669746       10.6612124237        7.7687692172
  H        14.7682631744        7.8798463225        5.8216308303
  H        14.1374008372       11.4216710496        7.7760091174
  H        12.0144969273       10.6813586773        6.6715614363
  H        12.2988331701        9.0125280511        7.1213554359
  H        18.1096135061        8.7648787482        9.7458952278
  H        15.2490665285        8.6074700137       10.9644436503
  H         8.5024825562        8.4250351056       10.4584645633
  H         7.8299358898        9.7639909928       11.2434317825
  H         7.4980142191        9.4225054916        9.5049276583
  H         9.7752939833       12.3917009676        9.6219753331
  H         8.0621859750       12.0135855774        9.4506452604
  H         8.7285952487       11.9346197363       11.0562688012
  H        10.4364172116        4.1733264935        8.1386512917
  H        11.5733019370        5.2930369434        9.0661296308
  H        12.2241866307        8.9594231855       11.7746676536
  H        11.6807335945       11.2766918450        9.1864874579
  C        14.1847341398       10.5378505480        5.1563573863
  H        20.0579227321        9.3229262027        6.9221306187
  H         8.5406517419        7.1510545082        7.3841887988
  H        14.5658686363       10.0914881075        4.2487386456
  H        13.1546541936       10.3125006864        5.0657461663
  H        14.3727580108       11.5304890443        5.1902663410
  H        10.1487962162       10.2079079420       10.6289088167
      57
 i =     1639, time =      819.500, E =      -287.9756552162
  C        17.0734436747       10.0036936707        5.4386376083
  C        16.2095782959        9.7922609843        6.5130383832
  C        16.7729608388        9.3866391440        7.7999425100
  C        18.1877451029        9.2467095710        7.8693487573
  C        18.9685733731        9.4426969906        6.7903678976
  C        18.4630517577        9.8389420956        5.5517315232
  C        15.9353781313        9.2759915571        8.9624874512
  C        14.5582256472        9.6764327144        8.9164099881
  C        13.9521779008       10.3916475351        7.6880593226
  C        14.6606314497        9.7754654531        6.4276961307
  C        13.7481358979        9.1688545402        9.8987161866
  C        12.2254179445        9.1891707679        9.8201680145
  C        11.6267627398       10.2661927357        8.7844289606
  C        12.4223537676       10.0769279228        7.4835025863
  C        11.7424047081        7.7198862332        9.4037700166
  C        10.6406572068        7.5417465799        8.4188808009
  C         9.7622216127        8.6270455385        8.2547455336
  C        10.1466761596       10.0033342167        8.6029879626
  N         9.4042383315       10.3563716170        9.9052370853
  C         8.9701369381       11.7882410541       10.0258586420
  O        11.6938903697        9.4871067798       11.1527908682
  O        12.2142960727        6.8084269375       10.0976033500
  C        10.1740593520        6.2601819781        7.8930831713
  O         8.9834075313        6.1622331448        7.3075127367
  O         8.5335652039        8.4339791644        7.8820922173
  O        14.1418784909        8.5217244948       11.0047517633
  O        14.1953975998        8.4172720015        6.4059271748
  O        16.3314396700        8.8638494051       10.1201083897
  O        18.8188760490        8.8898149756        9.0094471127
  N        10.8618145064        5.1506008915        8.2824771165
  C         8.2667545843        9.4709695578       10.2668818488
  H        16.6933504809       10.2367247463        4.4380102641
  H        19.1184083835       10.0085959044        4.6480356741
  H         9.6958466220       10.6512863561        7.7683244763
  H        14.7698789947        7.8748977401        5.8111830328
  H        14.1344963350       11.4249918008        7.7822848171
  H        12.0050408554       10.6741604496        6.6808565857
  H        12.3122297694        9.0136417092        7.1101871199
  H        18.1144478224        8.7722861399        9.7378416549
  H        15.2457132471        8.5986251215       10.9614831558
  H         8.5075986535        8.4234983792       10.4732011528
  H         7.8181680466        9.7682596361       11.2302334929
  H         7.4882326742        9.4163602944        9.4959946480
  H         9.7780618208       12.3862817478        9.6276695514
  H         8.0568730875       12.0167435707        9.4552036590
  H         8.7283077355       11.9370401460       11.0627091016
  H        10.4389636571        4.1793462419        8.1414784057
  H        11.5648464560        5.2949907694        9.0565733557
  H        12.2109957855        8.9603100836       11.7721006988
  H        11.6939108308       11.2794523562        9.1998259335
  C        14.1864112836       10.5397055739        5.1540922349
  H        20.0483688109        9.3242195719        6.9169755722
  H         8.5518630816        7.1449575941        7.3697808076
  H        14.5523591502       10.0875608440        4.2313396600
  H        13.1571429423       10.3241947937        5.0597620471
  H        14.3732531430       11.5426298289        5.1934631701
  H        10.1451348610       10.2030935707       10.6182358742
      57
 i =     1640, time =      820.000, E =      -287.9789369558
  C        17.0700555045       10.0031630392        5.4378694651
  C        16.2102473065        9.7874955454        6.5123556249
  C        16.7744920859        9.3885432633        7.7978736392
  C        18.1871079567        9.2462607091        7.8697027403
  C        18.9745941523        9.4437286033        6.7924204726
  C        18.4655504081        9.8351424457        5.5505620073
  C        15.9353989796        9.2795618663        8.9628347166
  C        14.5562422280        9.6752583852        8.9157383171
  C        13.9518570409       10.3926323090        7.6873313527
  C        14.6599903882        9.7750950194        6.4299146941
  C        13.7502503387        9.1710196278        9.8963606585
  C        12.2251078262        9.1903979943        9.8180890607
  C        11.6252494351       10.2705111252        8.7834852416
  C        12.4216098353       10.0783174214        7.4813674704
  C        11.7466026838        7.7166148909        9.4099819149
  C        10.6402548658        7.5400383068        8.4214430190
  C         9.7616384332        8.6260637708        8.2550509853
  C        10.1452983276       10.0039543481        8.6023961171
  N         9.4024236287       10.3529627446        9.9055118373
  C         8.9742928556       11.7876163683       10.0310271179
  O        11.6923561033        9.4869663636       11.1524131643
  O        12.2150475079        6.8054196341       10.0971497276
  C        10.1735941587        6.2620207099        7.8918933316
  O         8.9816644947        6.1638878625        7.3024414182
  O         8.5309920570        8.4310309172        7.8869207714
  O        14.1464384243        8.5225664523       10.9982572326
  O        14.1942908567        8.4194791753        6.4044635559
  O        16.3313546111        8.8654127617       10.1217610091
  O        18.8206208585        8.8897848688        9.0120751039
  N        10.8585746159        5.1524751735        8.2855998867
  C         8.2641743369        9.4712475874       10.2647527168
  H        16.6940774023       10.2367296476        4.4344739567
  H        19.1088115392        9.9983135512        4.6529439417
  H         9.6946350874       10.6399389238        7.7704536267
  H        14.7706343711        7.8712936256        5.8018370251
  H        14.1322330208       11.4321512072        7.7882032109
  H        11.9953712404       10.6682686387        6.6897597649
  H        12.3261459831        9.0172901387        7.1004518734
  H        18.1206252411        8.7798620863        9.7279989775
  H        15.2399373859        8.5899237641       10.9570867830
  H         8.5146102246        8.4220891947       10.4871302094
  H         7.8070059016        9.7739328476       11.2164434640
  H         7.4790854524        9.4114708048        9.4872135190
  H         9.7815059336       12.3822204726        9.6340036203
  H         8.0519992297       12.0187762329        9.4593376275
  H         8.7285486377       11.9405718348       11.0707034428
  H        10.4431294163        4.1896171200        8.1445709983
  H        11.5552344787        5.2970238270        9.0452631653
  H        12.1989449531        8.9601442995       11.7708238453
  H        11.7083148553       11.2822849629        9.2131698040
  C        14.1881291837       10.5408454317        5.1519000205
  H        20.0384119019        9.3253796309        6.9119056366
  H         8.5637234301        7.1390030047        7.3562621011
  H        14.5404267111       10.0837936147        4.2138543453
  H        13.1558051702       10.3362428465        5.0537388083
  H        14.3751261654       11.5617011876        5.1967276213
  H        10.1417105358       10.1979109670       10.6085727314
      57
 i =     1641, time =      820.500, E =      -287.9810006227
  C        17.0666086490       10.0026213215        5.4369498166
  C        16.2108787877        9.7826339196        6.5119728285
  C        16.7760418386        9.3905859233        7.7955860950
  C        18.1862268933        9.2456857916        7.8704850681
  C        18.9809207351        9.4449041068        6.7939231089
  C        18.4680189095        9.8313342219        5.5494426018
  C        15.9352804656        9.2832188092        8.9633395604
  C        14.5540790344        9.6741101980        8.9148577521
  C        13.9515014813       10.3930494106        7.6865593765
  C        14.6595111880        9.7749817751        6.4318778832
  C        13.7521847778        9.1731232046        9.8941579382
  C        12.2246444780        9.1917544299        9.8158848666
  C        11.6239246147       10.2745528086        8.7827292026
  C        12.4209565310       10.0795857093        7.4793724669
  C        11.7507037911        7.7133974152        9.4162049713
  C        10.6399150089        7.5383873287        8.4241219972
  C         9.7608424618        8.6247326539        8.2551454385
  C        10.1437322829       10.0048365956        8.6016433798
  N         9.4004928242       10.3495868704        9.9058034255
  C         8.9783249147       11.7869361714       10.0360222112
  O        11.6907723717        9.4868791830       11.1518185546
  O        12.2157670236        6.8023538130       10.0966189657
  C        10.1730800881        6.2637287990        7.8909861107
  O         8.9801758923        6.1654175417        7.2974411635
  O         8.5285717216        8.4282387448        7.8916318826
  O        14.1510570939        8.5234923272       10.9917604773
  O        14.1933197728        8.4215344008        6.4028331292
  O        16.3315208331        8.8669212972       10.1233511878
  O        18.8222647139        8.8897453791        9.0147946840
  N        10.8551663517        5.1542476467        8.2885994540
  C         8.2612920442        9.4713117091       10.2628032355
  H        16.6944701002       10.2368992312        4.4319966619
  H        19.0982248113        9.9876646766        4.6599823391
  H         9.6945303410       10.6275423663        7.7748360383
  H        14.7700482865        7.8695482981        5.7941041965
  H        14.1305562069       11.4425414916        7.7936790484
  H        11.9853335431       10.6641208309        6.6976784280
  H        12.3403875241        9.0233626751        7.0922700929
  H        18.1275582046        8.7874306870        9.7172063441
  H        15.2320206162        8.5814505790       10.9513068389
  H         8.5232526123        8.4212812623       10.5001103329
  H         7.7963351170        9.7811353263       11.2024118710
  H         7.4711671879        9.4077491318        9.4790170678
  H         9.7857865459       12.3796355097        9.6408795662
  H         8.0481106152       12.0196053338        9.4633505966
  H         8.7294442807       11.9450765962       11.0799374503
  H        10.4485989440        4.2034096675        8.1478269267
  H        11.5452345086        5.2992133234        9.0330355642
  H        12.1883893280        8.9585181728       11.7712728500
  H        11.7237563258       11.2848629005        9.2262476423
  C        14.1899206253       10.5414132867        5.1497372849
  H        20.0293723571        9.3262588974        6.9071335398
  H         8.5758820119        7.1334439265        7.3436268221
  H        14.5299545390       10.0805524917        4.1969782926
  H        13.1507039487       10.3486610611        5.0478117716
  H        14.3781139442       11.5857160653        5.1999102209
  H        10.1389016552       10.1922469131       10.6004274105
      57
 i =     1642, time =      821.000, E =      -287.9809505653
  C        17.0631458332       10.0020523956        5.4358764444
  C        16.2114613071        9.7776769226        6.5118760111
  C        16.7776034854        9.3927629083        7.7931048445
  C        18.1851545223        9.2449925915        7.8716720197
  C        18.9874165249        9.4462352659        6.7948720594
  C        18.4703810158        9.8274923726        5.5484503324
  C        15.9350407559        9.2869592006        8.9640157740
  C        14.5517555708        9.6730039906        8.9137368018
  C        13.9511140335       10.3929872949        7.6857507104
  C        14.6591988740        9.7751325414        6.4335638082
  C        13.7539116919        9.1751691751        9.8921052459
  C        12.2240410546        9.1932309559        9.8135662034
  C        11.6228022581       10.2783296364        8.7821775208
  C        12.4204111446       10.0807360395        7.4775503996
  C        11.7546816479        7.7102641801        9.4224041869
  C        10.6396455650        7.5367965440        8.4269146377
  C         9.7598232562        8.6230453604        8.2550479916
  C        10.1419926841       10.0059511171        8.6007646641
  N         9.3984146475       10.3462529933        9.9060846409
  C         8.9821936787       11.7862028660       10.0408823355
  O        11.6891191733        9.4868638528       11.1509869267
  O        12.2164786963        6.7991852451       10.0960374595
  C        10.1725049609        6.2653112334        7.8903748716
  O         8.9789661798        6.1668021749        7.2924822094
  O         8.5263061793        8.4256041695        7.8962443344
  O        14.1557230650        8.5244935119       10.9852492960
  O        14.1924982794        8.4234181804        6.4010129888
  O        16.3319370787        8.8683937999       10.1248558892
  O        18.8238515842        8.8897110321        9.0175509957
  N        10.8515461549        5.1559833104        8.2914226075
  C         8.2580832526        9.4711154062       10.2609824704
  H        16.6944956481       10.2372122332        4.4306165879
  H        19.0872856083        9.9767914572        4.6683165194
  H         9.6952521899       10.6145479626        7.7810144861
  H        14.7678185167        7.8699959617        5.7882969610
  H        14.1293600905       11.4552806018        7.7986107352
  H        11.9747960638       10.6620581734        6.7041535503
  H        12.3547753181        9.0316150473        7.0856756047
  H        18.1345216989        8.7948192695        9.7064366002
  H        15.2223406875        8.5732551724       10.9442178526
  H         8.5332598751        8.4215087353       10.5120405883
  H         7.7860056154        9.7899882003       11.1884654827
  H         7.4649511864        9.4050891147        9.4717373935
  H         9.7909986618       12.3785746834        9.6482408530
  H         8.0456599863       12.0191837888        9.4675059132
  H         8.7311311943       11.9504055981       11.0900209891
  H        10.4549324253        4.2196887066        8.1510975119
  H        11.5357188560        5.3016680992        9.0208169154
  H        12.1794810424        8.9551977717       11.7736636409
  H        11.7400704754       11.2868657763        9.2388163699
  C        14.1917982536       10.5415778132        5.1475587625
  H        20.0226152594        9.3267022708        6.9028516477
  H         8.5880001671        7.1285722681        7.3318246857
  H        14.5208146491       10.0781626257        4.1813171697
  H        13.1422292621       10.3615474900        5.0421138716
  H        14.3819020394       11.6124256644        5.2028470151
  H        10.1370158643       10.1859851212       10.5942041993
      57
 i =     1643, time =      821.500, E =      -287.9786157984
  C        17.0597213125       10.0014407134        5.4346595564
  C        16.2119825585        9.7726466541        6.5120474463
  C        16.7791628337        9.3950611159        7.7904683589
  C        18.1839528233        9.2441930661        7.8732281013
  C        18.9939230613        9.4477261554        6.7952687460
  C        18.4725446704        9.8236064761        5.5476766384
  C        15.9347004871        9.2907651718        8.9648728410
  C        14.5492990582        9.6719587584        8.9123503685
  C        13.9507015579       10.3925492386        7.6849167852
  C        14.6590589350        9.7755525019        6.4349458044
  C        13.7553951678        9.1771552394        9.8902043759
  C        12.2233129867        9.1948113221        9.8111537578
  C        11.6219013278       10.2818367372        8.7818486127
  C        12.4199873908       10.0817883285        7.4759331148
  C        11.7584937520        7.7072597409        9.4285194423
  C        10.6394538459        7.5352737999        8.4298077273
  C         9.7585779248        8.6210050843        8.2547784779
  C        10.1401075358       10.0072540427        8.5998113329
  N         9.3961753516       10.3429826808        9.9063366839
  C         8.9858597291       11.7854258472       10.0456327452
  O        11.6873951733        9.4869252128       11.1499182624
  O        12.2172035125        6.7958804445       10.0954337518
  C        10.1718584034        6.2667672239        7.8900740804
  O         8.9780644913        6.1680167289        7.2875540401
  O         8.5242042136        8.4231393288        7.9007558010
  O        14.1604039506        8.5255584425       10.9787381562
  O        14.1918328549        8.4251149945        6.3989998426
  O        16.3326009071        8.8698435498       10.1262451744
  O        18.8254259835        8.8896965917        9.0202732022
  N        10.8476897126        5.1577627546        8.2940059721
  C         8.2545464182        9.4706219049       10.2592559797
  H        16.6941032494       10.2376608678        4.4303117522
  H        19.0767667712        9.9658985752        4.6769233762
  H         9.6964422066       10.6015571270        7.7883652076
  H        14.7638356182        7.8727847500        5.7845589632
  H        14.1285196722       11.4692680612        7.8028583114
  H        11.9637480769       10.6623049095        6.7088668340
  H        12.3690621202        9.0416303365        7.0806606632
  H        18.1406529196        8.8018248550        9.6968046178
  H        15.2114510956        8.5654039261       10.9359481036
  H         8.5443152917        8.4231396909       10.5227905743
  H         7.7759113377        9.8005503073       11.1749652774
  H         7.4608160193        9.4033845867        9.4656375033
  H         9.7971301201       12.3790185125        9.6560350119
  H         8.0450077360       12.0174990385        9.4719909014
  H         8.7337389213       11.9563747876       11.1004710114
  H        10.4615285274        4.2370145642        8.1541634038
  H        11.5276663567        5.3045090545        9.0096363300
  H        12.1721981047        8.9501849011       11.7779314865
  H        11.7570195738       11.2879896637        9.2505924812
  C        14.1937410613       10.5415042756        5.1453325746
  H        20.0194477969        9.3265589333        6.8992449534
  H         8.5996937475        7.1247209266        7.3208414327
  H        14.5129362633       10.0769076057        4.1674601528
  H        13.1310917984       10.3749814133        5.0368098302
  H        14.3861687969       11.6395231923        5.2053605757
  H        10.1362538372       10.1790547556       10.5902037142
      57
 i =     1644, time =      822.000, E =      -287.9746049670
  C        17.0563799657       10.0007682127        5.4333157355
  C        16.2124328858        9.7675581300        6.5124642730
  C        16.7807075010        9.3974707468        7.7877149102
  C        18.1826860021        9.2432992402        7.8751140194
  C        19.0003150067        9.4493787257        6.7951272118
  C        18.4744209661        9.8196597585        5.5472148981
  C        15.9342809992        9.2946261111        8.9659181200
  C        14.5467314177        9.6709898400        8.9106745832
  C        13.9502711649       10.3918433703        7.6840672726
  C        14.6590945518        9.7762451181        6.4360029953
  C        13.7566022516        9.1790848768        9.8884493937
  C        12.2224746853        9.1964800121        9.8086646488
  C        11.6212380197       10.2850735416        8.7817575778
  C        12.4196894033       10.0827874100        7.4745377582
  C        11.7621050671        7.7044234069        9.4345022008
  C        10.6393447888        7.5338232343        8.4327944556
  C         9.7571071294        8.6186164189        8.2543577216
  C        10.1381081194       10.0086945656        8.5988450157
  N         9.3937697654       10.3397899476        9.9065527406
  C         8.9893086155       11.7846171561       10.0503107559
  O        11.6856075667        9.4870541092       11.1486284605
  O        12.2179630499        6.7924003912       10.0948346093
  C        10.1711303791        6.2680984904        7.8900952868
  O         8.9774949492        6.1690414184        7.2826342807
  O         8.5222672998        8.4208501949        7.9051702044
  O        14.1650711290        8.5266779321       10.9722283103
  O        14.1913174335        8.4266251393        6.3968000102
  O        16.3335108280        8.8712867482       10.1274921758
  O        18.8270354224        8.8897157865        9.0228971866
  N        10.8435775088        5.1596893996        8.2963019111
  C         8.2506838311        9.4698064846       10.2575974628
  H        16.6932281316       10.2382514793        4.4309907189
  H        19.0674615063        9.9551750843        4.6847052038
  H         9.6976749485       10.5892284798        7.7961465117
  H        14.7581725644        7.8778713890        5.7828220234
  H        14.1279038147       11.4833807243        7.8062872728
  H        11.9522648484       10.6649232989        6.7117148838
  H        12.3830229040        9.0528727291        7.0771338779
  H        18.1450874802        8.8082758130        9.6893934531
  H        15.2000393614        8.5579302744       10.9266334479
  H         8.5561149823        8.4264517399       10.5322810814
  H         7.7659447233        9.8128545637       11.1621934140
  H         7.4589931733        9.4025097862        9.4608555513
  H         9.8040865283       12.3808671159        9.6642560832
  H         8.0463902733       12.0145771641        9.4769337067
  H         8.7373868818       11.9627997482       11.1108120591
  H        10.4676904125        4.2536989073        8.1567604165
  H        11.5219865016        5.3078631574        9.0004257777
  H        12.1663003702        8.9437027858       11.7837421647
  H        11.7743869207       11.2879821163        9.2613372750
  C        14.1957088840       10.5413408175        5.1430289274
  H        20.0208792286        9.3257087366        6.8964469759
  H         8.6106160783        7.1222113430        7.3106338580
  H        14.5062518645       10.0770017380        4.1558663758
  H        13.1181967122       10.3890703546        5.0320558726
  H        14.3906445369       11.6650182383        5.2072943798
  H        10.1366639152       10.1714041294       10.5885530487
      57
 i =     1645, time =      822.500, E =      -287.9701185411
  C        17.0531793712       10.0000190018        5.4318762759
  C        16.2128020055        9.7624540630        6.5130963449
  C        16.7822165684        9.3999691209        7.7849006860
  C        18.1814267743        9.2423286934        7.8772769839
  C        19.0064734860        9.4511799938        6.7944739433
  C        18.4759179371        9.8156578909        5.5471534981
  C        15.9338063088        9.2985127334        8.9671492271
  C        14.5440865387        9.6701155281        8.9086982031
  C        13.9498320192       10.3909775143        7.6832145079
  C        14.6593066599        9.7772077182        6.4367123539
  C        13.7574951946        9.1809536971        9.8868394871
  C        12.2215449764        9.1982114889        9.8061290816
  C        11.6208300844       10.2880199608        8.7819160125
  C        12.4195128159       10.0837947659        7.4733763039
  C        11.7654637788        7.7018071105        9.4402755367
  C        10.6393219473        7.5324555112        8.4358543801
  C         9.7554237754        8.6159011302        8.2538093579
  C        10.1360402807       10.0102086995        8.5979410602
  N         9.3912185619       10.3367026632        9.9067374705
  C         8.9925276847       11.7837953621       10.0549305011
  O        11.6837808063        9.4872293718       11.1471542952
  O        12.2187736664        6.7887249771       10.0942686054
  C        10.1703130743        6.2693008969        7.8904455404
  O         8.9772806661        6.1698573031        7.2777277593
  O         8.5205042818        8.4187520075        7.9094676150
  O        14.1696658570        8.5278373810       10.9657555957
  O        14.1909372849        8.4279542079        6.3944446089
  O        16.3346609822        8.8727319826       10.1285653478
  O        18.8287108961        8.8897799700        9.0253569082
  N        10.8392287067        5.1618668677        8.2982713549
  C         8.2465258951        9.4686639549       10.2560023233
  H        16.6918009786       10.2389990397        4.4324977177
  H        19.0601669733        9.9448472315        4.6905532496
  H         9.6984748452       10.5783258707        7.8034911707
  H        14.7511186111        7.8849908431        5.7828187354
  H        14.1273966457       11.4964871959        7.8087568013
  H        11.9405928801       10.6697951221        6.7127879756
  H        12.3963657745        9.0646336695        7.0749510468
  H        18.1470692325        8.8140061396        9.6851545562
  H        15.1889975469        8.5508870227       10.9164654745
  H         8.5682983858        8.4315978383       10.5404233897
  H         7.7560811653        9.8268164052       11.1504125645
  H         7.4595810728        9.4023272925        9.4574371424
  H         9.8116532713       12.3839369916        9.6728848301
  H         8.0499065047       12.0105016621        9.4823665662
  H         8.7421514751       11.9694606228       11.1205473151
  H        10.4726468014        4.2678328407        8.1585817150
  H        11.5194269601        5.3118146867        8.9939483313
  H        12.1614249050        8.9361925290       11.7905128625
  H        11.7918651450       11.2866589975        9.2707922267
  C        14.1976364540       10.5412130544        5.1406373821
  H        20.0274356393        9.3240904736        6.8945450042
  H         8.6204070113        7.1213237789        7.3012082997
  H        14.5007476528       10.0785849788        4.1469317721
  H        13.1046202239       10.4038300813        5.0280235419
  H        14.3950985260       11.6871582643        5.2085086527
  H        10.1381231186       10.1630595992       10.5892077798
      57
 i =     1646, time =      823.000, E =      -287.9665236820
  C        17.0501879180        9.9991814207        5.4303878912
  C        16.2130799452        9.7574072178        6.5139032649
  C        16.7836611183        9.4025182424        7.7821013833
  C        18.1802545590        9.2413056944        7.8796478723
  C        19.0122980986        9.4530976039        6.7933558114
  C        18.4769552990        9.8116337246        5.5475558612
  C        15.9333028366        9.3023755534        8.9685493068
  C        14.5414124646        9.6693555449        8.9064290883
  C        13.9493949255       10.3900549180        7.6823728142
  C        14.6596909163        9.7784270434        6.4370538799
  C        13.7580370737        9.1827492817        9.8853776864
  C        12.2205484680        9.1999682398        9.8035920706
  C        11.6206922611       10.2906386983        8.7823271128
  C        12.4194433778       10.0848829973        7.4724538898
  C        11.7685039081        7.6994720910        9.4457355700
  C        10.6393861937        7.5311878479        8.4389515732
  C         9.7535584099        8.6129043569        8.2531621817
  C        10.1339630575       10.0117224693        8.5971808820
  N         9.3885708928       10.3337620697        9.9069063436
  C         8.9955074567       11.7829847577       10.0594795052
  O        11.6819538732        9.4874215665       11.1455511826
  O        12.2196445800        6.7848597211       10.0937650471
  C        10.1694038757        6.2703656263        7.8911219417
  O         8.9774364951        6.1704513019        7.2728705933
  O         8.5189292752        8.4168667310        7.9136039892
  O        14.1740965143        8.5290156188       10.9593948114
  O        14.1906673660        8.4291150220        6.3919930833
  O        16.3360372729        8.8741781405       10.1294320473
  O        18.8304551961        8.8898963680        9.0275961015
  N        10.8347088000        5.1643760231        8.2998947979
  C         8.2421357571        9.4672157636       10.2544889980
  H        16.6897629508       10.2399215032        4.4346123350
  H        19.0555499756        9.9351535329        4.6935339382
  H         9.6983673744       10.5696386919        7.8094914900
  H        14.7431986539        7.8936264059        5.7840567525
  H        14.1269068364       11.5075394644        7.8101440327
  H        11.9291459614       10.6766017257        6.7123691368
  H        12.4087420775        9.0760620368        7.0739088747
  H        18.1461553511        8.8188804691        9.6846894960
  H        15.1793787971        8.5443435014       10.9056957813
  H         8.5804487486        8.4385637662       10.5471419102
  H         7.7463933994        9.8421939074       11.1398378950
  H         7.4625044215        9.4026791406        9.4553119737
  H         9.8195014744       12.3879549984        9.6818693246
  H         8.0554779689       12.0054320577        9.4882130988
  H         8.7480385040       11.9761035193       11.1292002781
  H        10.4756872427        4.2776059125        8.1593334492
  H        11.5203761895        5.3163598835        8.9906146284
  H        12.1571448020        8.9282582826       11.7974862380
  H        11.8090567770       11.2839376336        9.2787043728
  C        14.1994418385       10.5412229360        5.1381711225
  H        20.0389590281        9.3217330272        6.8935578418
  H         8.6287257876        7.1222265243        7.2926174713
  H        14.4964493739       10.0816952717        4.1409365858
  H        13.0915172550       10.4191498064        5.0248800292
  H        14.3993400743       11.7045014492        5.2088957373
  H        10.1403356008       10.1541410410       10.5919311696
      57
 i =     1647, time =      823.500, E =      -287.9646439709
  C        17.0473908206        9.9982229401        5.4288645618
  C        16.2132657052        9.7523636608        6.5148602956
  C        16.7850497071        9.4051439125        7.7793243447
  C        18.1792162851        9.2402291181        7.8822167131
  C        19.0178881679        9.4551390449        6.7918045673
  C        18.4775065102        9.8075245078        5.5484582820
  C        15.9327825465        9.3062649892        8.9701294724
  C        14.5386885342        9.6687070445        8.9038249371
  C        13.9489584730       10.3891409473        7.6815316866
  C        14.6602492865        9.7799165491        6.4370217294
  C        13.7582105681        9.1845062558        9.8840263571
  C        12.2194843942        9.2017556770        9.8010343327
  C        11.6208308383       10.2929565360        8.7829973633
  C        12.4194568620       10.0861608417        7.4717428068
  C        11.7712410286        7.6974136479        9.4509229272
  C        10.6395367738        7.5300046461        8.4421319477
  C         9.7515020117        8.6096020614        8.2524286875
  C        10.1318792840       10.0132059081        8.5966185603
  N         9.3858195803       10.3309316002        9.9070881116
  C         8.9983320906       11.7821883232       10.0640580001
  O        11.6801194338        9.4876043569       11.1438370740
  O        12.2206037816        6.7807183125       10.0933370377
  C        10.1683778370        6.2713128757        7.8921306436
  O         8.9779722740        6.1708368738        7.2679805939
  O         8.5175127332        8.4151641166        7.9176395660
  O        14.1783773700        8.5302213089       10.9530643362
  O        14.1904654017        8.4301621177        6.3894559052
  O        16.3376600069        8.8756593710       10.1300868316
  O        18.8322897714        8.8900711835        9.0296447158
  N        10.8299860421        5.1673276903        8.3012236366
  C         8.2374718908        9.4654660680       10.2530522142
  H        16.6870112221       10.2410639182        4.4371343545
  H        19.0538937632        9.9260238036        4.6931496879
  H         9.6969403234       10.5636261107        7.8135003573
  H        14.7349037752        7.9033012720        5.7858796011
  H        14.1263582062       11.5159715924        7.8103957111
  H        11.9181183410       10.6850721797        6.7108674640
  H        12.4201376733        9.0865813607        7.0737333408
  H        18.1423082582        8.8229520907        9.6881149557
  H        15.1720094157        8.5381854790       10.8942886274
  H         8.5924809751        8.4473772457       10.5525867100
  H         7.7367577083        9.8590579064       11.1303013307
  H         7.4676064423        9.4034009398        9.4542297209
  H         9.8274584978       12.3927032590        9.6913901337
  H         8.0630193245       11.9994448586        9.4944696514
  H         8.7551582399       11.9826548141       11.1366126000
  H        10.4764026820        4.2819752821        8.1588183004
  H        11.5248006255        5.3215262265        8.9903046024
  H        12.1529158741        8.9203333542       11.8040545029
  H        11.8260177778       11.2797636258        9.2850832409
  C        14.2010904924       10.5414508335        5.1355922495
  H        20.0549660041        9.3186876193        6.8934060039
  H         8.6355271091        7.1249666961        7.2846994178
  H        14.4932886464       10.0863613147        4.1378450118
  H        13.0796189570       10.4352561051        5.0226808758
  H        14.4033459043       11.7164511095        5.2083942205
  H        10.1429427139       10.1445817555       10.5964145993
      57
 i =     1648, time =      824.000, E =      -287.9645978954
  C        17.0448380188        9.9971318636        5.4273589116
  C        16.2133531563        9.7473920661        6.5159194902
  C        16.7863574064        9.4078099127        7.7766463920
  C        18.1783833618        9.2391227143        7.8849170959
  C        19.0232443235        9.4572581156        6.7898897897
  C        18.4775520480        9.8033714039        5.5498421329
  C        15.9322668820        9.3101407535        8.9718593811
  C        14.5359577113        9.6681823218        8.9009051355
  C        13.9485305983       10.3883071521        7.6806969715
  C        14.6609712967        9.7816566843        6.4366064964
  C        13.7579916040        9.1862167341        9.8827806995
  C        12.2183755080        9.2035356111        9.7984975170
  C        11.6212503984       10.2949343450        8.7839163639
  C        12.4195255656       10.0877104408        7.4712312976
  C        11.7736222677        7.6956752209        9.4557534834
  C        10.6397688773        7.5289209183        8.4453690957
  C         9.7492976086        8.6060485044        8.2516376463
  C        10.1298330578       10.0146047942        8.5963093373
  N         9.3830281220       10.3282428869        9.9073132942
  C         9.0010292994       11.7814259853       10.0686535483
  O        11.6783105657        9.4877491796       11.1420663851
  O        12.2216544721        6.7763153269       10.0930057590
  C        10.1672316811        6.2721390901        7.8934546993
  O         8.9788856931        6.1710249739        7.2630975019
  O         8.5162594457        8.4136552635        7.9215339708
  O        14.1824137796        8.5314346756       10.9468404348
  O        14.1902877621        8.4311313515        6.3869129799
  O        16.3395165224        8.8771730753       10.1305088812
  O        18.8341674547        8.8903043551        9.0315082305
  N        10.8251465330        5.1707179945        8.3022936996
  C         8.2326036721        9.4634727101       10.2517368851
  H        16.6835059926       10.2424484273        4.4398009965
  H        19.0552666590        9.9175515704        4.6892905684
  H         9.6939092838       10.5607728178        7.8149420501
  H        14.7270419959        7.9131948340        5.7874475138
  H        14.1257148818       11.5211652900        7.8094603986
  H        11.9080152249       10.6946946550        6.7087766017
  H        12.4302623825        9.0953888720        7.0741589997
  H        18.1359528088        8.8262135341        9.6950797633
  H        15.1678570404        8.5324451117       10.8824439323
  H         8.6040472074        8.4577665994       10.5568002104
  H         7.7273312943        9.8770323355       11.1217836165
  H         7.4745154792        9.4043074523        9.4538714746
  H         9.8351469970       12.3978424966        9.7014047033
  H         8.0721718486       11.9927794763        9.5009202062
  H         8.7634341378       11.9888973556       11.1425281405
  H        10.4746402519        4.2804640753        8.1569468751
  H        11.5322110803        5.3271493962        8.9925651545
  H        12.1483457805        8.9130040299       11.8094963679
  H        11.8424109924       11.2742458845        9.2898124974
  C        14.2025107415       10.5419589664        5.1329345789
  H        20.0742068269        9.3151327425        6.8939732830
  H         8.6406529261        7.1294095623        7.2775072976
  H        14.4913179950       10.0924519282        4.1376016581
  H        13.0698274375       10.4519547333        5.0215228191
  H        14.4070428105       11.7223452381        5.2069663042
  H        10.1454632723       10.1345610576       10.6021904477
      57
 i =     1649, time =      824.500, E =      -287.9658512131
  C        17.0425681722        9.9958992451        5.4259230261
  C        16.2133387998        9.7425595400        6.5170295134
  C        16.7875626283        9.4104798331        7.7741433230
  C        18.1778190387        9.2380103591        7.8876833385
  C        19.0283963155        9.4594030220        6.7876931635
  C        18.4771109445        9.7992214929        5.5516373295
  C        15.9317735488        9.3139662041        8.9736997971
  C        14.5332615668        9.6677887691        8.8976993823
  C        13.9481178598       10.3876067444        7.6798701721
  C        14.6618416466        9.7836219598        6.4358078311
  C        13.7573680664        9.1878740080        9.8816327292
  C        12.2172439812        9.2052694496        9.7960220000
  C        11.6219468292       10.2965351183        8.7850640826
  C        12.4196194808       10.0895997985        7.4709010585
  C        11.7756051902        7.6942865170        9.4601563184
  C        10.6400744887        7.5279501967        8.4486389860
  C         9.7469956142        8.6023056781        8.2508182879
  C        10.1278543344       10.0158842210        8.5962798145
  N         9.3802626773       10.3257231303        9.9076141060
  C         9.0036404791       11.7807129648       10.0732508691
  O        11.6765541218        9.4878335919       11.1402875939
  O        12.2227945949        6.7716768323       10.0927863647
  C        10.1659628592        6.2728448630        7.8950670338
  O         8.9801624431        6.1710395717        7.2582646009
  O         8.5151685927        8.4123448720        7.9252486129
  O        14.1861217120        8.5326362288       10.9407977407
  O        14.1900876627        8.4320634675        6.3844481145
  O        16.3415920640        8.8787144715       10.1306861779
  O        18.8360203103        8.8905926632        9.0332180330
  N        10.8202764886        5.1744744183        8.3031575011
  C         8.2276055711        9.4613129944       10.2505971690
  H        16.6792380597       10.2440882726        4.4423623025
  H        19.0593686258        9.9097564772        4.6823640509
  H         9.6891883942       10.5612752171        7.8135843594
  H        14.7204578988        7.9224344912        5.7878597445
  H        14.1249701674       11.5227643218        7.8073369275
  H        11.8993232221       10.7049179968        6.7066096671
  H        12.4388694006        9.1018343981        7.0749312769
  H        18.1278888313        8.8287082061        9.7048076901
  H        15.1676251775        8.5271458175       10.8703369107
  H         8.6148454421        8.4693202766       10.5598925257
  H         7.7183049850        9.8956614741       11.1141651265
  H         7.4827149947        9.4052044362        9.4538054912
  H         9.8422083235       12.4030285444        9.7118486020
  H         8.0824371623       11.9857155286        9.5072855004
  H         8.7727326983       11.9946407664       11.1468291446
  H        10.4706380409        4.2735805854        8.1537955437
  H        11.5417512978        5.3330012704        8.9966147428
  H        12.1431350696        8.9067559673       11.8132242562
  H        11.8579339757       11.2676035593        9.2928645559
  C        14.2036438378       10.5427900918        5.1302449198
  H        20.0951134588        9.3112996714        6.8950929422
  H         8.6440515862        7.1352464848        7.2710951551
  H        14.4905924635       10.0997381953        4.1399532423
  H        13.0628346139       10.4690008904        5.0214530172
  H        14.4104095984       11.7219180742        5.2046163957
  H        10.1474056465       10.1242826698       10.6087350666
      57
 i =     1650, time =      825.000, E =      -287.9675732689
  C        17.0405541841        9.9944865694        5.4245694258
  C        16.2132200473        9.7378093874        6.5181665405
  C        16.7886772725        9.4131856015        7.7718265022
  C        18.1775656383        9.2368873408        7.8905229413
  C        19.0335138819        9.4615743758        6.7852452739
  C        18.4762182369        9.7950202294        5.5537814238
  C        15.9313033095        9.3178054470        8.9756514335
  C        14.5305718887        9.6675205256        8.8941621992
  C        13.9477150437       10.3870572879        7.6790274922
  C        14.6628645619        9.7858343186        6.4346089840
  C        13.7563197296        9.1895132230        9.8805447158
  C        12.2160817550        9.2069625565        9.7935839587
  C        11.6229283007       10.2977607871        8.7864436135
  C        12.4197125660       10.0919244427        7.4707226131
  C        11.7772043602        7.6932309420        9.4641818283
  C        10.6404511421        7.5270809519        8.4520034181
  C         9.7445928859        8.5983444674        8.2499786728
  C        10.1259069331       10.0170626683        8.5965261638
  N         9.3775178635       10.3233334132        9.9080294534
  C         9.0062810109       11.7800410959       10.0779480666
  O        11.6748251539        9.4878449371       11.1384947787
  O        12.2240465883        6.7667205369       10.0926828464
  C        10.1645366537        6.2734515059        7.8969758785
  O         8.9818146735        6.1709128636        7.2534057135
  O         8.5142082293        8.4112009343        7.9288390386
  O        14.1895298227        8.5338378691       10.9348516234
  O        14.1898178465        8.4330190516        6.3820773156
  O        16.3439254160        8.8803159742       10.1306172282
  O        18.8378168503        8.8909389560        9.0348627443
  N        10.8153316486        5.1785633661        8.3038927600
  C         8.2224261144        9.4590229389       10.2496650539
  H        16.6741188729       10.2460266340        4.4446731260
  H        19.0657281091        9.9024120429        4.6729992012
  H         9.6827775135       10.5650648466        7.8095187473
  H        14.7157514178        7.9304533284        5.7862953940
  H        14.1241256581       11.5206757046        7.8040049616
  H        11.8922674258       10.7154675833        6.7047877823
  H        12.4459585931        9.1056385416        7.0758680327
  H        18.1189005383        8.8305646723        9.7165421266
  H        15.1716654282        8.5221851231       10.8578098919
  H         8.6248943946        8.4818131727       10.5620999835
  H         7.7096616242        9.9149111686       11.1070735830
  H         7.4918036948        9.4059199645        9.4535191504
  H         9.8485046066       12.4080698165        9.7228976518
  H         8.0934841888       11.9783756125        9.5134011441
  H         8.7831157178       11.9998671866       11.1496297184
  H        10.4648306211        4.2624507558        8.1494953747
  H        11.5526202607        5.3389773812        9.0016277086
  H        12.1369639637        8.9017890580       11.8149050536
  H        11.8727092103       11.2599743074        9.2943570866
  C        14.2044715322       10.5439924251        5.1275134223
  H        20.1165834647        9.3073424634        6.8966044694
  H         8.6458302237        7.1421941228        7.2653659467
  H        14.4911659556       10.1081013565        4.1445502131
  H        13.0589527492       10.4865484951        5.0224805403
  H        14.4135572671       11.7151970567        5.2013189199
  H        10.1483640439       10.1136985353       10.6156954793
      57
 i =     1651, time =      825.500, E =      -287.9689584682
  C        17.0388206434        9.9928902184        5.4233431899
  C        16.2129960381        9.7332108812        6.5192777240
  C        16.7896849159        9.4158893654        7.7697714618
  C        18.1776729395        9.2357781207        7.8933729039
  C        19.0386273513        9.4637160977        6.7826377307
  C        18.4749404427        9.7908242831        5.5561384246
  C        15.9308652666        9.3216251914        8.9776601474
  C        14.5279304080        9.6673787941        8.8903392186
  C        13.9473264621       10.3866766394        7.6781626347
  C        14.6640186870        9.7882613590        6.4330184723
  C        13.7548514508        9.1911251895        9.8795089954
  C        12.2149089708        9.2085748423        9.7912235457
  C        11.6241786796       10.2985705007        8.7880219142
  C        12.4197801594       10.0947025480        7.4706725877
  C        11.7783897559        7.6925161431        9.4677747924
  C        10.6408858136        7.5263262671        8.4554405134
  C         9.7421513738        8.5942384738        8.2491476608
  C        10.1239917955       10.0181447234        8.5970167617
  N         9.3748576550       10.3210994019        9.9085871929
  C         9.0090008447       11.7794151904       10.0827176663
  O        11.6731371878        9.4877769330       11.1367185651
  O        12.2253983415        6.7614970190       10.0926987099
  C        10.1629521865        6.2739650371        7.8991411410
  O         8.9838162143        6.1706817455        7.2485743517
  O         8.5133716940        8.4102227919        7.9322630535
  O        14.1925956310        8.5350209065       10.9290671105
  O        14.1894492459        8.4340221385        6.3798662979
  O        16.3465009307        8.8819672312       10.1303019218
  O        18.8394756557        8.8913380200        9.0364905102
  N        10.8103889570        5.1828139345        8.3045512477
  C         8.2171451369        9.4567061922       10.2490043197
  H        16.6682092219       10.2482461909        4.4465803230
  H        19.0735767826        9.8954703945        4.6622746901
  H         9.6749994234       10.5717941203        7.8032153071
  H        14.7134868309        7.9366410122        5.7821428676
  H        14.1232294066       11.5149915280        7.7995358233
  H        11.8872367659       10.7258430011        6.7037220741
  H        12.4513309744        9.1066139510        7.0768431977
  H        18.1100255004        8.8318538035        9.7291886282
  H        15.1799242074        8.5176203898       10.8450094190
  H         8.6339775287        8.4946238013       10.5636213537
  H         7.7016262778        9.9342213156       11.1003067401
  H         7.5011069255        9.4062631229        9.4524557894
  H         9.8537728427       12.4126731777        9.7344197507
  H         8.1046488564       11.9710824121        9.5189069316
  H         8.7943589504       12.0044360833       11.1510536590
  H        10.4579371938        4.2488949729        8.1443537125
  H        11.5637108674        5.3448238345        9.0066557440
  H        12.1297703368        8.8983237300       11.8142866917
  H        11.8864846281       11.2517518568        9.2943948253
  C        14.2049581183       10.5455747954        5.1248118989
  H        20.1370469600        9.3035155599        6.8983098486
  H         8.6460669322        7.1497260446        7.2604011788
  H        14.4931252123       10.1171594088        4.1508318584
  H        13.0584679255       10.5042759188        5.0245796022
  H        14.4165584579       11.7025378919        5.1971421280
  H        10.1479493744       10.1030352972       10.6225778169
      57
 i =     1652, time =      826.000, E =      -287.9695524638
  C        17.0373801754        9.9911112197        5.4222799560
  C        16.2126685610        9.7288275311        6.5203127732
  C        16.7905747490        9.4185553247        7.7680462812
  C        18.1781778067        9.2347063382        7.8961737431
  C        19.0437560869        9.4657752636        6.7799633404
  C        18.4733586086        9.7866881540        5.5585600308
  C        15.9304632117        9.3253971590        8.9796668399
  C        14.5253759821        9.6673600105        8.8862842847
  C        13.9469545867       10.3864617651        7.6772652350
  C        14.6652791330        9.7908666989        6.4310531208
  C        13.7529815792        9.1927004887        9.8785175257
  C        12.2137435428        9.2100687280        9.7889774910
  C        11.6256731113       10.2989297361        8.7897592332
  C        12.4198036854       10.0979165065        7.4707243166
  C        11.7791453041        7.6921325248        9.4708977235
  C        10.6413618766        7.5256957245        8.4589319229
  C         9.7397356736        8.5900648160        8.2483521020
  C        10.1220975102       10.0191517767        8.5976952968
  N         9.3723383783       10.3190423159        9.9093085754
  C         9.0118473320       11.7788335386       10.0875272131
  O        11.6714953100        9.4876333626       11.1349776127
  O        12.2268330500        6.7560688010       10.0928292845
  C        10.1612118509        6.2743964106        7.9015141469
  O         8.9861343576        6.1703855795        7.2438229279
  O         8.5126475737        8.4094047803        7.9354821423
  O        14.1953099225        8.5361684974       10.9234939202
  O        14.1889744099        8.4350773987        6.3778533039
  O        16.3493010424        8.8836558172       10.1297486982
  O        18.8409247697        8.8917842025        9.0381468624
  N        10.8055180264        5.1870411074        8.3051785204
  C         8.2118383244        9.4544713245       10.2486703707
  H        16.6616188425       10.2507057659        4.4480114435
  H        19.0820525509        9.8888711810        4.6513839628
  H         9.6663434349       10.5808749245        7.7954310213
  H        14.7138691023        7.9407268952        5.7751824590
  H        14.1223561898       11.5060751912        7.7940475026
  H        11.8845080699       10.7356186619        6.7037227711
  H        12.4548391759        9.1048927049        7.0778189991
  H        18.1022113387        8.8326516635        9.7416933155
  H        15.1919049952        8.5135307726       10.8320748285
  H         8.6419429541        8.5070737101       10.5646970807
  H         7.6943985289        9.9530284156       11.0936568830
  H         7.5099527218        9.4060606555        9.4500787232
  H         9.8578429810       12.4166022959        9.7462446024
  H         8.1152591239       11.9641540152        9.5234550554
  H         8.8061951066       12.0082473858       11.1513576150
  H        10.4507275056        4.2349158600        8.1387231923
  H        11.5739826772        5.3503189460        9.0108460761
  H        12.1216242599        8.8964058143       11.8113352697
  H        11.8990643235       11.2433978212        9.2931606119
  C        14.2050850458       10.5475207774        5.1222185912
  H        20.1551467172        9.3000510723        6.9000149862
  H         8.6449021695        7.1572714271        7.2562774305
  H        14.4965479816       10.1264684290        4.1580994832
  H        13.0614074443       10.5218490472        5.0276768572
  H        14.4195460023       11.6847027295        5.1921972092
  H        10.1458812277       10.0925140118       10.6289481312
      57
 i =     1653, time =      826.500, E =      -287.9691762142
  C        17.0362192029        9.9891335489        5.4213928130
  C        16.2122375658        9.7246658985        6.5212379517
  C        16.7913514746        9.4211814525        7.7666910543
  C        18.1791114527        9.2336822143        7.8989026224
  C        19.0489627548        9.4677278790        6.7772803635
  C        18.4715378935        9.7826137457        5.5609307264
  C        15.9300914437        9.3291417478        8.9816335306
  C        14.5229145977        9.6674568938        8.8820089987
  C        13.9465956128       10.3863871214        7.6763108095
  C        14.6666336922        9.7936426013        6.4287119989
  C        13.7507167422        9.1942474233        9.8775512654
  C        12.2125871218        9.2114269484        9.7868528856
  C        11.6273981067       10.2988136288        8.7916325294
  C        12.4197720361       10.1015542229        7.4708512347
  C        11.7794751497        7.6920516775        9.4735645028
  C        10.6418660416        7.5251885066        8.4625023455
  C         9.7373818265        8.5858525792        8.2476073138
  C        10.1201841044       10.0201264168        8.5985004954
  N         9.3699780547       10.3171560360        9.9102161573
  C         9.0148917974       11.7782821322       10.0923943098
  O        11.6698776597        9.4874259180       11.1332580051
  O        12.2283477262        6.7504436755       10.0930641194
  C        10.1592998906        6.2747651084        7.9040703192
  O         8.9887616583        6.1700586673        7.2391447592
  O         8.5120129455        8.4087285992        7.9384986216
  O        14.1977204585        8.5372789593       10.9181031797
  O        14.1884047386        8.4361798916        6.3760218523
  O        16.3523404418        8.8853875648       10.1289654005
  O        18.8421232737        8.8922772183        9.0398885207
  N        10.8007246547        5.1911186583        8.3058183215
  C         8.2065104380        9.4523983758       10.2487007387
  H        16.6544241022       10.2533694520        4.4489954996
  H        19.0904132216        9.8824846012        4.6413436666
  H         9.6572836497       10.5916933055        7.7869812757
  H        14.7167114679        7.9428632862        5.7655582967
  H        14.1215959032       11.4944273338        7.7876289835
  H        11.8842137990       10.7445785566        6.7049874430
  H        12.4564186907        9.1008660914        7.0788531785
  H        18.0961440690        8.8330382819        9.7532853847
  H        15.2069384349        8.5099746040       10.8189897200
  H         8.6487842687        8.5186256105       10.5655987625
  H         7.6880531243        9.9710136209       11.0868665500
  H         7.5178515851        9.4051620660        9.4459141310
  H         9.8606912882       12.4197333823        9.7583053577
  H         8.1248281684       11.9578033713        9.5268002817
  H         8.8184669567       12.0112824368       11.1509075772
  H        10.4438172405        4.2222095930        8.1328792481
  H        11.5826727739        5.3553492882        9.0135634792
  H        12.1126225629        8.8958900365       11.8061874860
  H        11.9104494655       11.2353119659        9.2908764794
  C        14.2048503147       10.5498090166        5.1197828704
  H        20.1700172259        9.2971047703        6.9015626664
  H         8.6424974513        7.1643571862        7.2530185552
  H        14.5015410969       10.1356626099        4.1656697026
  H        13.0675949327       10.5391382608        5.0316982592
  H        14.4227555986       11.6626336126        5.1865748355
  H        10.1419700106       10.0822195061       10.6345270963
      57
 i =     1654, time =      827.000, E =      -287.9677776928
  C        17.0353182856        9.9869361265        5.4206858055
  C        16.2117020879        9.7207204590        6.5220254796
  C        16.7920246047        9.4237743791        7.7657406039
  C        18.1805037279        9.2327135280        7.9015457195
  C        19.0543056716        9.4695585122        6.7746348505
  C        18.4695309356        9.7785886998        5.5631543081
  C        15.9297397722        9.3328922271        8.9835256534
  C        14.5205446606        9.6676615623        8.8775143670
  C        13.9462430142       10.3864098975        7.6752683158
  C        14.6680736463        9.7965899030        6.4259858742
  C        13.7480597301        9.1957767173        9.8765901523
  C        12.2114359453        9.2126362841        9.7848504312
  C        11.6293437415       10.2981951076        8.7936241041
  C        12.4196804640       10.1055929355        7.4710304017
  C        11.7793871543        7.6922374531        9.4758011041
  C        10.6423845093        7.5248014081        8.4661884032
  C         9.7351191398        8.5816193586        8.2469253104
  C        10.1182055271       10.0211159634        8.5993720308
  N         9.3677823029       10.3154299433        9.9113305308
  C         9.0182014068       11.7777418013       10.0973421413
  O        11.6682514426        9.4871738873       11.1315299469
  O        12.2299426852        6.7446185124       10.0933883451
  C        10.1571953515        6.2750937627        7.9067927511
  O         8.9917026135        6.1697301281        7.2345183667
  O         8.5114429771        8.4081746060        7.9413216744
  O        14.1998910521        8.5383544603       10.9128458059
  O        14.1877704061        8.4373092383        6.3743254208
  O        16.3556452804        8.8871724061       10.1279581366
  O        18.8430445034        8.8928190441        9.0417678305
  N        10.7959983926        5.1949498204        8.3065066226
  C         8.2011406101        9.4505567683       10.2491199889
  H        16.6467129654       10.2561889881        4.4496360419
  H        19.0980222058        9.8761858986        4.6330141196
  H         9.6482833254       10.6036456522        7.7786843536
  H        14.7215236696        7.9435029093        5.7537500921
  H        14.1210637310       11.4807018117        7.7803665790
  H        11.8864159452       10.7526192465        6.7076226124
  H        12.4560150819        9.0950955312        7.0800716657
  H        18.0923310466        8.8330792006        9.7633808548
  H        15.2242722678        8.5070343527       10.8056990415
  H         8.6545278237        8.5287975161       10.5665968674
  H         7.6826128758        9.9879315914       11.0797085613
  H         7.5244583744        9.4034330023        9.4396057988
  H         9.8623811954       12.4220073521        9.7705368305
  H         8.1329966668       11.9521993993        9.5287710458
  H         8.8310366936       12.0135494607       11.1501375375
  H        10.4376826872        4.2121476772        8.1270370176
  H        11.5892095420        5.3598499413        9.0143471929
  H        12.1029375977        8.8964906443       11.7991234401
  H        11.9206903508       11.2278859179        9.2877750765
  C        14.2042595216       10.5523970657        5.1175467783
  H        20.1810759929        9.2947926628        6.9028196203
  H         8.6390054663        7.1705639774        7.2506480813
  H        14.5082274807       10.1443949608        4.1728803517
  H        13.0766941337       10.5560588465        5.0365641461
  H        14.4265165278       11.6375542945        5.1803759352
  H        10.1361002665       10.0721973858       10.6391239964
      57
 i =     1655, time =      827.500, E =      -287.9655523849
  C        17.0346760741        9.9845526408        5.4201729395
  C        16.2110751758        9.7170785976        6.5226334538
  C        16.7925905548        9.4262799471        7.7652474140
  C        18.1823439900        9.2318315033        7.9040271914
  C        19.0596945737        9.4712117857        6.7721309342
  C        18.4674303244        9.7746940783        5.5650990320
  C        15.9294037026        9.3365931558        8.9852633639
  C        14.5183202172        9.6679598039        8.8729122195
  C        13.9458969648       10.3864696678        7.6741290972
  C        14.6695546811        9.7996383112        6.4229323041
  C        13.7450820461        9.1972607473        9.8756383717
  C        12.2103118128        9.2136558561        9.7830181181
  C        11.6314511376       10.2970660087        8.7956687593
  C        12.4195330920       10.1098943853        7.4712397726
  C        11.7788968940        7.6926409132        9.4775866887
  C        10.6428891172        7.5245386124        8.4699387498
  C         9.7330295724        8.5774851992        8.2463328005
  C        10.1161670063       10.0221412365        8.6002334995
  N         9.3658025928       10.3138946682        9.9126393048
  C         9.0217446599       11.7772035649       10.1022654028
  O        11.6666173770        9.4869105092       11.1297950872
  O        12.2315788959        6.7387348858       10.0937741924
  C        10.1549310760        6.2753982321        7.9095993957
  O         8.9948927369        6.1694321357        7.2300311065
  O         8.5109263250        8.4077363725        7.9438924899
  O        14.2018353263        8.5393720251       10.9077946093
  O        14.1871307360        8.4384060763        6.3727401417
  O        16.3591621285        8.8889765508       10.1267582952
  O        18.8436520340        8.8933989867        9.0437818169
  N        10.7914398715        5.1983694554        8.3072538424
  C         8.1958258785        9.4490492271       10.2499224836
  H        16.6387904015       10.2590294806        4.4500827799
  H        19.1041755006        9.8700265318        4.6272729827
  H         9.6399903092       10.6158678004        7.7715053526
  H        14.7274825624        7.9432784010        5.7407797594
  H        14.1209128632       11.4660746669        7.7725396198
  H        11.8910348954       10.7595411006        6.7115662079
  H        12.4536068889        9.0884063758        7.0816067088
  H        18.0912058835        8.8328268178        9.7713163616
  H        15.2427328709        8.5048865011       10.7924614984
  H         8.6590642137        8.5369351829       10.5679180295
  H         7.6781826152       10.0031746927       11.0721927263
  H         7.5294400560        9.4008087992        9.4311470171
  H         9.8630225703       12.4233728296        9.7825491293
  H         8.1393655965       11.9476055188        9.5292539709
  H         8.8434543341       12.0150217356       11.1495474990
  H        10.4328137331        4.2059938221        8.1214999886
  H        11.5930442217        5.3636770732        9.0128858806
  H        12.0930692110        8.8977691429       11.7907512911
  H        11.9296068339       11.2216722769        9.2841706932
  C        14.2033437996       10.5551451694        5.1155986238
  H        20.1877384333        9.2932492454        6.9036456239
  H         8.6346616127        7.1753813233        7.2492446170
  H        14.5165382393       10.1521323750        4.1789642044
  H        13.0879491584       10.5721262159        5.0420562847
  H        14.4311642372       11.6116781466        5.1738800422
  H        10.1283929763       10.0627205017       10.6425172017
      57
 i =     1656, time =      828.000, E =      -287.9630010964
  C        17.0342730790        9.9819928407        5.4198502153
  C        16.2103657992        9.7137690840        6.5230391258
  C        16.7930589028        9.4286809706        7.7652376296
  C        18.1846251591        9.2310533925        7.9063097871
  C        19.0650877342        9.4726636878        6.7698287164
  C        18.4652937780        9.7709528202        5.5666885150
  C        15.9290722611        9.3402394921        8.9867958931
  C        14.5162604734        9.6683376928        8.8682591753
  C        13.9455514511       10.3864925800        7.6728711152
  C        14.6710499130        9.8027540467        6.4195797465
  C        13.7418295721        9.1986909435        9.8746888874
  C        12.2092190014        9.2144652609        9.7813740341
  C        11.6336834520       10.2954252463        8.7977287438
  C        12.4193399052       10.1143574367        7.4714670617
  C        11.7780298287        7.6932064753        9.4789421456
  C        10.6433564941        7.5243947558        8.4737500415
  C         9.7311593854        8.5735128589        8.2458437956
  C        10.1140557365       10.0232288300        8.6010302971
  N         9.3640509837       10.3125550094        9.9141348262
  C         9.0255070303       11.7766500045       10.1071153020
  O        11.6649514316        9.4866719512       11.1280249011
  O        12.2332368273        6.7328611793       10.0941934718
  C        10.1525191650        6.2757003201        7.9124428874
  O         8.9983033543        6.1691865381        7.2257062772
  O         8.5104444117        8.4073989130        7.9461932524
  O        14.2035934642        8.5403245874       10.9029489248
  O        14.1865416777        8.4394232737        6.3712105023
  O        16.3628764326        8.8907888452       10.1253869062
  O        18.8439387498        8.8940130141        9.0459394720
  N        10.7870817056        5.2012958349        8.3080695323
  C         8.1905821371        9.4479323127       10.2510797928
  H        16.6308854506       10.2617794317        4.4505367721
  H        19.1084301068        9.8639988707        4.6246332374
  H         9.6328528479       10.6277227077        7.7661641892
  H        14.7337340601        7.9429033820        5.7276297994
  H        14.1213019803       11.4516975088        7.7643514402
  H        11.8978941763       10.7653667995        6.7166654122
  H        12.4492269944        9.0816041997        7.0836062093
  H        18.0929489126        8.8323263287        9.7767657183
  H        15.2614531446        8.5036658761       10.7793549986
  H         8.6623593750        8.5426714289       10.5697556523
  H         7.6747253209       10.0164484332       11.0643168481
  H         7.5327675524        9.3972493447        9.4207142148
  H         9.8628441371       12.4238834124        9.7940943340
  H         8.1438624155       11.9441473002        9.5283132211
  H         8.8554402225       12.0157280404       11.1496298497
  H        10.4294620364        4.2044354207        8.1164314752
  H        11.5939464416        5.3667796361        9.0090807890
  H        12.0834636079        8.8991747928       11.7817297713
  H        11.9371781568       11.2170489410        9.2803289142
  C        14.2021439157       10.5579111350        5.1139787928
  H        20.1898976344        9.2925266050        6.9039511060
  H         8.6296615681        7.1784743762        7.2488335885
  H        14.5264080899       10.1585349940        4.1834178354
  H        13.1005034265       10.5871122008        5.0479936662
  H        14.4371621695       11.5872167092        5.1673094299
  H        10.1190148151       10.0539031756       10.6446484526
      57
 i =     1657, time =      828.500, E =      -287.9607626341
  C        17.0340811638        9.9792204644        5.4197038619
  C        16.2095715080        9.7107570754        6.5232339690
  C        16.7934499608        9.4310065359        7.7657296118
  C        18.1873748206        9.2303820272        7.9084001275
  C        19.0705226444        9.4739220972        6.7677375729
  C        18.4631289090        9.7673152442        5.5678988314
  C        15.9287277206        9.3438936667        8.9881040151
  C        14.5143446315        9.6687877334        8.8635268219
  C        13.9451934670       10.3863982221        7.6714490927
  C        14.6725597927        9.8059605737        6.4158960661
  C        13.7382913756        9.2000838972        9.8737181351
  C        12.2081398328        9.2150611697        9.7799046238
  C        11.6360456179       10.2932511207        8.7998082057
  C        12.4191128456       10.1189581007        7.4717140929
  C        11.7767998591        7.6938842540        9.4799185396
  C        10.6437703056        7.5243595654        8.4776880912
  C         9.7295153720        8.5696906410        8.2454609905
  C        10.1118283257       10.0244168851        8.6017349878
  N         9.3624993274       10.3113909058        9.9158301806
  C         9.0295208790       11.7760535201       10.1119273481
  O        11.6631973713        9.4864931107       11.1261540160
  O        12.2349268119        6.7269575616       10.0946231313
  C        10.1499314794        6.2760273941        7.9153318639
  O         9.0019697193        6.1690052372        7.2214856065
  O         8.5099713731        8.4071416925        7.9482494856
  O        14.2052290535        8.5412237483       10.8982190638
  O        14.1860455545        8.4403365787        6.3696539509
  O        16.3668408526        8.8926317267       10.1238382747
  O        18.8439147008        8.8946685737        9.0482793547
  N        10.7828709647        5.2037283325        8.3089697575
  C         8.1853210526        9.4472211489       10.2525639280
  H        16.6230913539       10.2643715129        4.4512235282
  H        19.1105666595        9.8580073595        4.6253381552
  H         9.6270980368       10.6388925273        7.7631315449
  H        14.7395829269        7.9430324264        5.7149975539
  H        14.1224047921       11.4385186591        7.7558534112
  H        11.9068609059       10.7703260825        6.7227605982
  H        12.4428571163        9.0753401710        7.0862346750
  H        18.0976188579        8.8316011748        9.7796752093
  H        15.2800572878        8.5034819390       10.7662108548
  H         8.6644027032        8.5459016063       10.5722808959
  H         7.6720833754       10.0277828485       11.0560135765
  H         7.5346522921        9.3926838247        9.4085185365
  H         9.8621395063       12.4236566046        9.8051268947
  H         8.1466925486       11.9418364126        9.5261274756
  H         8.8669514789       12.0157148585       11.1508384645
  H        10.4276886352        4.2077565909        8.1118409483
  H        11.5918893628        5.3691822599        9.0029185965
  H        12.0744239279        8.9001198808       11.7726172110
  H        11.9435167657       11.2142138347        9.2764078846
  C        14.2006922776       10.5605805769        5.1126792550
  H        20.1877476640        9.2926215472        6.9036825020
  H         8.6240960922        7.1796454857        7.2494216585
  H        14.5378726103       10.1634759294        4.1860332780
  H        13.1135738929       10.6011000217        5.0542940185
  H        14.4451523100       11.5660829794        5.1607660233
  H        10.1080511758       10.0456717652       10.6455884337
      57
 i =     1658, time =      829.000, E =      -287.9596040144
  C        17.0340790819        9.9762373998        5.4197238690
  C        16.2087019702        9.7080568670        6.5232089292
  C        16.7937782941        9.4332510832        7.7667366193
  C        18.1905818143        9.2298325375        7.9102709865
  C        19.0759351034        9.4749772400        6.7658943188
  C        18.4609653645        9.7637852925        5.5687026317
  C        15.9283576978        9.3475627297        8.9891484329
  C        14.5125816205        9.6692968442        8.8587568766
  C        13.9448156831       10.3861061728        7.6698367557
  C        14.6740619627        9.8092345711        6.4118994618
  C        13.7345067519        9.2014333754        9.8727173620
  C        12.2070715061        9.2154288116        9.7786210765
  C        11.6385109752       10.2905555303        8.8018849862
  C        12.4188715831       10.1236043801        7.4719903232
  C        11.7752358571        7.6946131696        9.4805485599
  C        10.6441054266        7.5244232565        8.4817607064
  C         9.7281276643        8.5660665999        8.2451930620
  C        10.1094811468       10.0257187244        8.6023205256
  N         9.3611390105       10.3104033757        9.9177100363
  C         9.0337431706       11.7753955687       10.1166625936
  O        11.6613249623        9.4864120770       11.1241435890
  O        12.2366334375        6.7210721529       10.0950323462
  C        10.1471800161        6.2764019174        7.9182360665
  O         9.0058772771        6.1688992831        7.2173757429
  O         8.5094909052        8.4069504769        7.9500514716
  O        14.2067684106        8.5420676717       10.8935921593
  O        14.1856867904        8.4411140739        6.3680178099
  O        16.3710510739        8.8945008086       10.1221246195
  O        18.8435955429        8.8953642366        9.0507981972
  N        10.7788152555        5.2056457629        8.3099507474
  C         8.1800303783        9.4469277222       10.2543136251
  H        16.6156224812       10.2666948871        4.4523581369
  H        19.1104309559        9.8520685016        4.6294753428
  H         9.6229770174       10.6489824076        7.7628166780
  H        14.7443520848        7.9442108395        5.7036544490
  H        14.1243867457       11.4276798911        7.7472082110
  H        11.9176313029       10.7746537103        6.7295237429
  H        12.4345643985        9.0702982269        7.0895928949
  H        18.1051126784        8.8306682676        9.7800667017
  H        15.2980397399        8.5044583802       10.7530558658
  H         8.6650774279        8.5465919204       10.5755785552
  H         7.6700978896       10.0370817034       11.0474131266
  H         7.5353879326        9.3871241715        9.3951113746
  H         9.8612564807       12.4228432099        9.8154211897
  H         8.1481553919       11.9406985751        9.5230013775
  H         8.8777837560       12.0150100834       11.1535523405
  H        10.4274947424        4.2159319798        8.1077562834
  H        11.5870008166        5.3708737206        8.9945780026
  H        12.0663910617        8.8999916861       11.7641013277
  H        11.9485978903       11.2133248586        9.2725741594
  C        14.1990546031       10.5629937952        5.1116986622
  H        20.1816892364        9.2935026593        6.9028106396
  H         8.6181153329        7.1787156238        7.2510140815
  H        14.5507294792       10.1668335663        4.1867640189
  H        13.1260711705       10.6139842647        5.0607807546
  H        14.4557106843       11.5504664610        5.1544305482
  H        10.0958099617       10.0380597963       10.6454597581
      57
 i =     1659, time =      829.500, E =      -287.9601933540
  C        17.0342443890        9.9730973811        5.4198979783
  C        16.2077839932        9.7057220701        6.5229644855
  C        16.7940546434        9.4353746383        7.7682416544
  C        18.1941707882        9.2294277081        7.9118684247
  C        19.0811506038        9.4758092608        6.7643548570
  C        18.4588586433        9.7604212725        5.5690857809
  C        15.9279573996        9.3511918309        8.9898799709
  C        14.5110060586        9.6698429049        8.8540701944
  C        13.9444196319       10.3855551553        7.6680387974
  C        14.6755092547        9.8124974857        6.4076794720
  C        13.7305823484        9.2027103441        9.8716952649
  C        12.2060274301        9.2155514452        9.7775529019
  C        11.6410129783       10.2874133423        8.8039076122
  C        12.4186438111       10.1281292793        7.4723111359
  C        11.7733989090        7.6953182040        9.4808608408
  C        10.6443301379        7.5245715669        8.4859064495
  C         9.7270402143        8.5627458248        8.2450490884
  C        10.1070592960       10.0271156823        8.6027642320
  N         9.3599741987       10.3096080956        9.9197192325
  C         9.0380438455       11.7746714109       10.1212084302
  O        11.6593414593        9.4864611004       11.1219962068
  O        12.2383115813        6.7153487097       10.0953833341
  C        10.1443298891        6.2768386664        7.9210800766
  O         9.0099428319        6.1688765764        7.2134513920
  O         8.5089975571        8.4068144878        7.9515632292
  O        14.2082034296        8.5428423053       10.8891312949
  O        14.1855040956        8.4417226289        6.3662878391
  O        16.3754271716        8.8963607821       10.1202861582
  O        18.8430169305        8.8960869127        9.0534381658
  N        10.7749810878        5.2070268894        8.3109841489
  C         8.1747879157        9.4470426233       10.2562239412
  H        16.6088040814       10.2686084570        4.4541057034
  H        19.1080348728        9.8463160824        4.6368190683
  H         9.6207013373       10.6575512019        7.7654506120
  H        14.7474555710        7.9467977717        5.6943658847
  H        14.1273431534       11.4203157056        7.7387012329
  H        11.9296379947       10.7786060347        6.7364259153
  H        12.4246008588        9.0671238371        7.0936703449
  H        18.1150155612        8.8295475079        9.7781608771
  H        15.3147498410        8.5066736929       10.7401395577
  H         8.6642191345        8.5448913473       10.5796077991
  H         7.6685817670       10.0442023006       11.0388688824
  H         7.5353515945        9.3807174383        9.3814070524
  H         9.8605896574       12.4216427302        9.8245963283
  H         8.1486626067       11.9407304806        9.5193877623
  H         8.8875893911       12.0136480864       11.1579688772
  H        10.4287523977        4.2283914805        8.1042020475
  H        11.5797043927        5.3718370937        8.9845409743
  H        12.0598587474        8.8982766053       11.7569008897
  H        11.9523028867       11.2143982852        9.2689992073
  C        14.1973442831       10.5649826637        5.1110312021
  H        20.1725279803        9.2950705630        6.9013616941
  H         8.6119576091        7.1756159014        7.2535649397
  H        14.5644502807       10.1685582341        4.1857994954
  H        13.1366674108       10.6255065873        5.0671683227
  H        14.4691214137       11.5422520764        5.1485420012
  H        10.0829001526       10.0311875035       10.6444883174
      57
 i =     1660, time =      830.000, E =      -287.9625505922
  C        17.0345558579        9.9697919495        5.4202152699
  C        16.2068281263        9.7037461645        6.5225081680
  C        16.7942969696        9.4373866502        7.7702386436
  C        18.1981267850        9.2291776903        7.9131815737
  C        19.0860893242        9.4764265039        6.7631261491
  C        18.4568081584        9.7572041224        5.5690746975
  C        15.9275164895        9.3548017402        8.9902779497
  C        14.5096128104        9.6704147832        8.8494858760
  C        13.9440035851       10.3847035060        7.6660304304
  C        14.6768868414        9.8157396188        6.4032445091
  C        13.7265467860        9.2039138297        9.8706398731
  C        12.2049975541        9.2154227202        9.7767007070
  C        11.6435392452       10.2838570930        8.8058735377
  C        12.4184541237       10.1324709075        7.4727065878
  C        11.7713198463        7.6959407879        9.4808995050
  C        10.6444197031        7.5247897822        8.4901467355
  C         9.7262591295        8.5597542830        8.2450303062
  C        10.1045671577       10.0286065619        8.6030689942
  N         9.3589728487       10.3089994581        9.9218357118
  C         9.0423735834       11.7738666867       10.1255614475
  O        11.6572246142        9.4866579748       11.1196861036
  O        12.2399508104        6.7098045704       10.0956481653
  C        10.1413937240        6.2773576942        7.9238553580
  O         9.0141632248        6.1689387963        7.2097008785
  O         8.5084793390        8.4067200196        7.9527887626
  O        14.2095498802        8.5435528566       10.8848062407
  O        14.1855162059        8.4421573345        6.3644288833
  O        16.3799727897        8.8982158936       10.1183254599
  O        18.8422205145        8.8968385591        9.0561819746
  N        10.7713421013        5.2079198678        8.3120554298
  C         8.1695664228        9.4475291678       10.2582211798
  H        16.6027805071       10.2700340868        4.4566060882
  H        19.1035381084        9.8407764655        4.6470127238
  H         9.6202980742       10.6644904039        7.7710904424
  H        14.7485975675        7.9509976850        5.6874388100
  H        14.1313523722       11.4170071910        7.7304037760
  H        11.9424918304       10.7825945877        6.7430279159
  H        12.4130725537        9.0662097083        7.0984701100
  H        18.1268901246        8.8282225108        9.7743854549
  H        15.3300517333        8.5101987381       10.7274453715
  H         8.6616450009        8.5411171587       10.5843374947
  H         7.6672595108       10.0492897979       11.0306205360
  H         7.5349596759        9.3735258650        9.3680840690
  H         9.8605098644       12.4202451994        9.8325143514
  H         8.1487192763       11.9418746614        9.5157175255
  H         8.8962891632       12.0116325649       11.1641809467
  H        10.4312070861        4.2443566213        8.1010408156
  H        11.5705128705        5.3721118884        8.9732555034
  H        12.0550129135        8.8946483950       11.7513420594
  H        11.9546014667       11.2172847672        9.2657130372
  C        14.1956581547       10.5664940319        5.1106362286
  H        20.1612057965        9.2971972030        6.8993818239
  H         8.6057162714        7.1703374987        7.2570428953
  H        14.5786927639       10.1687746939        4.1835335568
  H        13.1443962489       10.6357347787        5.0733175829
  H        14.4856551738       11.5420723572        5.1431440121
  H        10.0697475475       10.0249772441       10.6429818222
      57
 i =     1661, time =      830.500, E =      -287.9658098562
  C        17.0349947692        9.9663206069        5.4206673414
  C        16.2058489783        9.7021282491        6.5218539905
  C        16.7945218507        9.4392920456        7.7727103070
  C        18.2024211461        9.2290932657        7.9141980486
  C        19.0906386670        9.4768392272        6.7622116007
  C        18.4548085490        9.7541223084        5.5687152785
  C        15.9270285038        9.3584009709        8.9903245078
  C        14.5083996328        9.6710006351        8.8450344391
  C        13.9435732861       10.3835437377        7.6637955853
  C        14.6781766179        9.8189423957        6.3986163821
  C        13.7224396534        9.2050387102        9.8695422591
  C        12.2039741296        9.2150368716        9.7760674357
  C        11.6460726583       10.2799383386        8.8077787316
  C        12.4183276840       10.1365650672        7.4732120476
  C        11.7690345448        7.6964228756        9.4807069766
  C        10.6443485161        7.5250618181        8.4944889878
  C         9.7257862617        8.5571260570        8.2451366811
  C        10.1020237223       10.0301769412        8.6032486279
  N         9.3581010301       10.3085746143        9.9240275944
  C         9.0466705771       11.7729741649       10.1297170574
  O        11.6549693851        9.4870043012       11.1172106726
  O        12.2415355669        6.7044715174       10.0957995329
  C        10.1383965162        6.2779749571        7.9265512064
  O         9.0185229409        6.1690843803        7.2061234868
  O         8.5079294387        8.4066552840        7.9537285723
  O        14.2108124379        8.5442033455       10.8806022139
  O        14.1857305494        8.4424220794        6.3624240972
  O        16.3846745182        8.9000653017       10.1162483826
  O        18.8412608256        8.8976200904        9.0589924573
  N        10.7678768550        5.2083952442        8.3131420766
  C         8.1643616666        9.4483357744       10.2602273469
  H        16.5976874285       10.2709046447        4.4599362328
  H        19.0972458285        9.8355097013        4.6594840633
  H         9.6217165390       10.6697796858        7.7796392171
  H        14.7476573285        7.9568373298        5.6829893629
  H        14.1364111082       11.4179506881        7.7223769192
  H        11.9557555309       10.7870508881        6.7488568687
  H        12.4001252914        9.0678094779        7.1039300292
  H        18.1400918981        8.8266592996        9.7693670315
  H        15.3438670583        8.5150752980       10.7150082866
  H         8.6571512325        8.5356946681       10.5896824374
  H         7.6658263547       10.0525403098       11.0229850231
  H         7.5346001668        9.3656512236        9.3558339847
  H         9.8613534177       12.4188256245        9.8390441147
  H         8.1488302733       11.9440600842        9.5124326826
  H         8.9038143147       12.0089496243       11.1721057948
  H        10.4344843891        4.2626529820        8.0980616116
  H        11.5601305617        5.3717555729        8.9613202647
  H        12.0518889941        8.8890321601       11.7475010762
  H        11.9554307549       11.2217103505        9.2627039000
  C        14.1941102353       10.5675478570        5.1104672621
  H        20.1489103116        9.2997105543        6.8969544653
  H         8.5994789334        7.1629426585        7.2613970609
  H        14.5930231707       10.1676724033        4.1804768076
  H        13.1484807975       10.6447438815        5.0790866219
  H        14.5052291462       11.5495359267        5.1382405571
  H        10.0568668124       10.0193387580       10.6413152323
      57
 i =     1662, time =      831.000, E =      -287.9686096655
  C        17.0355425250        9.9627032802        5.4212461358
  C        16.2048683758        9.7008747347        6.5210261233
  C        16.7947436320        9.4410861920        7.7756158025
  C        18.2069950474        9.2291842315        7.9149044253
  C        19.0946472621        9.4770594861        6.7616119144
  C        18.4528552098        9.7511804636        5.5680767245
  C        15.9264931372        9.3619744690        8.9900075097
  C        14.5073693097        9.6715860446        8.8407702513
  C        13.9431443733       10.3821116781        7.6613360932
  C        14.6793540881        9.8220687308        6.3938470367
  C        13.7183249603        9.2060729217        9.8684005525
  C        12.2029550845        9.2143922783        9.7756580885
  C        11.6485823682       10.2757417287        8.8096110926
  C        12.4182876145       10.1403382746        7.4738615697
  C        11.7665926919        7.6967076218        9.4803262430
  C        10.6440914705        7.5253689493        8.4989135748
  C         9.7256178905        8.5549083106        8.2453649036
  C        10.0994709963       10.0317930971        8.6033285280
  N         9.3573262401       10.3083324122        9.9262473941
  C         9.0508532604       11.7719985775       10.1336590639
  O        11.6525968406        9.4874818573       11.1146006292
  O        12.2430407573        6.6994097600       10.0958117434
  C        10.1353864715        6.2786993619        7.9291451314
  O         9.0229787976        6.1693073816        7.2027398912
  O         8.5073484665        8.4066103313        7.9543792114
  O        14.2119834250        8.5447953186       10.8765321031
  O        14.1861408228        8.4425298983        6.3602826081
  O        16.3894846511        8.9018970707       10.1140726804
  O        18.8402097421        8.8984289773        9.0618028092
  N        10.7645792784        5.2085473923        8.3142120328
  C         8.1592086943        9.4493949875       10.2621579323
  H        16.5936540361       10.2711698219        4.4640841346
  H        19.0896475976        9.8306226464        4.6733869091
  H         9.6248066817       10.6734885468        7.7907905908
  H        14.7447097008        7.9641377012        5.6809311760
  H        14.1423979666       11.4228836294        7.7146988093
  H        11.9689273365       10.7923685192        6.7534404692
  H        12.3859949340        9.0720035514        7.1098994283
  H        18.1537088715        8.8248113293        9.7639580326
  H        15.3561179681        8.5212858701       10.7029530859
  H         8.6505688535        8.5291511176       10.5954945490
  H         7.6639666576       10.0541952850       11.0163554725
  H         7.5346021924        9.3572616192        9.3453399155
  H         9.8633810163       12.4175262463        9.8440657215
  H         8.1494568584       11.9471923992        9.5099618562
  H         8.9100945681       12.0055861344       11.1814509327
  H        10.4380741563        4.2816401841        8.0949793096
  H        11.5494797836        5.3708540782        8.9495131889
  H        12.0503590409        8.8816596505       11.7451909361
  H        11.9547163884       11.2272710823        9.2599385064
  C        14.1928245005       10.5682317325        5.1104739498
  H        20.1370706461        9.3023913461        6.8942063762
  H         8.5933448699        7.1536067178        7.2665352933
  H        14.6068967134       10.1654952749        4.1772087902
  H        13.1484745496       10.6525848695        5.0843182247
  H        14.5272940936       11.5632497741        5.1338255407
  H        10.0448747572       10.0141872741       10.6399141872
      57
 i =     1663, time =      831.500, E =      -287.9697957333
  C        17.0361895768        9.9589168175        5.4219534800
  C        16.2038973227        9.6999736885        6.5200450580
  C        16.7949779528        9.4427879292        7.7789391763
  C        18.2118396058        9.2294590300        7.9153028700
  C        19.0980116569        9.4771051670        6.7613130787
  C        18.4509092923        9.7483458367        5.5672402706
  C        15.9259072214        9.3655477873        8.9893178753
  C        14.5065096004        9.6721647018        8.8366930350
  C        13.9427344161       10.3804590565        7.6586293067
  C        14.6804108237        9.8251203197        6.3889343036
  C        13.7142168630        9.2070171691        9.8671995591
  C        12.2019260067        9.2134821007        9.7754703247
  C        11.6510681180       10.2713093725        8.8113826684
  C        12.4183507737       10.1437827510        7.4746931841
  C        11.7640144724        7.6967476849        9.4797946904
  C        10.6436226633        7.5256958473        8.5034505781
  C         9.7257382417        8.5531172207        8.2457121998
  C        10.0969280874       10.0334303807        8.6033480738
  N         9.3566056215       10.3082665401        9.9284747737
  C         9.0549016618       11.7709405158       10.1374309398
  O        11.6501108853        9.4880621568       11.1118713623
  O        12.2444618554        6.6946148353       10.0956626961
  C        10.1323798020        6.2795437862        7.9316523683
  O         9.0275412582        6.1696009684        7.1995290754
  O         8.5067345122        8.4065761100        7.9547477142
  O        14.2130665611        8.5453390652       10.8725627801
  O        14.1867324783        8.4425058600        6.3580025738
  O        16.3944058850        8.9037209836       10.1117907108
  O        18.8391358753        8.8992736855        9.0645691124
  N        10.7614000581        5.2084944916        8.3152457656
  C         8.1540875255        9.4506460750       10.2639613316
  H        16.5907171866       10.2708086539        4.4690127048
  H        19.0812830549        9.8261756990        4.6878573970
  H         9.6293597072       10.6758610568        7.8042050340
  H        14.7399898781        7.9726372440        5.6809138951
  H        14.1491764055       11.4311840548        7.7073322664
  H        11.9817154298       10.7989389974        6.7564569633
  H        12.3707599335        9.0787480618        7.1162436195
  H        18.1668366245        8.8225902798        9.7591011911
  H        15.3669404338        8.5288521235       10.6912733364
  H         8.6416890160        8.5219649372       10.6016779524
  H         7.6613448131       10.0545623923       11.0110438470
  H         7.5352116257        9.3484396621        9.3370351425
  H         9.8667755667       12.4164111014        9.8475844217
  H         8.1509889844       11.9512080216        9.5086420678
  H         8.9151798181       12.0014827344       11.1918945308
  H        10.4414191091        4.2996338592        8.0913876033
  H        11.5394587337        5.3695074761        8.9385367160
  H        12.0501177555        8.8729189204       11.7439542834
  H        11.9523857100       11.2335560259        9.2573264531
  C        14.1918938219       10.5686911815        5.1106040371
  H        20.1270268179        9.3050385416        6.8912475357
  H         8.5873096786        7.1424696412        7.2724120264
  H        14.6199402819       10.1624853855        4.1742598698
  H        13.1443823941       10.6594153707        5.0889387375
  H        14.5512730617       11.5813528223        5.1298227716
  H        10.0342247407       10.0093605287       10.6391871045
      57
 i =     1664, time =      832.000, E =      -287.9691234393
  C        17.0369149950        9.9550223279        5.4227788890
  C        16.2029690206        9.6994327311        6.5189575903
  C        16.7952335442        9.4443789713        7.7825838072
  C        18.2168349762        9.2299183927        7.9153925208
  C        19.1005634311        9.4769925962        6.7613046638
  C        18.4489669334        9.7456485842        5.5663190908
  C        15.9252839444        9.3690641058        8.9882656075
  C        14.5058263740        9.6727187117        8.8328911589
  C        13.9423755993       10.3786959279        7.6557161252
  C        14.6813158984        9.8280309493        6.3839878580
  C        13.7102207696        9.2078504793        9.8659517506
  C        12.2008955932        9.2123205888        9.7755044985
  C        11.6534731092       10.2667852959        8.8130663310
  C        12.4185251255       10.1468355911        7.4757186274
  C        11.7613761274        7.6964997885        9.4791590567
  C        10.6429273462        7.5260205611        8.5080270342
  C         9.7261230256        8.5518076386        8.2461665672
  C        10.0944781676       10.0350172595        8.6033577576
  N         9.3559155218       10.3083697720        9.9306436836
  C         9.0587193341       11.7698312935       10.1409998805
  O        11.6475779027        9.4886936644       11.1091084425
  O        12.2457627641        6.6901878377       10.0953360675
  C        10.1294630537        6.2804987184        7.9340356354
  O         9.0321197928        6.1699491359        7.1965387099
  O         8.5061029694        8.4065460006        7.9548338570
  O        14.2140399558        8.5458339401       10.8687525438
  O        14.1874667075        8.4423844190        6.3556461001
  O        16.3993246512        8.9055056297       10.1094469250
  O        18.8381352446        8.9001450474        9.0671801052
  N        10.7583611693        5.2083630306        8.3162033258
  C         8.1490973689        9.4520018351       10.2655583653
  H        16.5889413237       10.2698308616        4.4745073784
  H        19.0729833133        9.8223392943        4.7015762473
  H         9.6349840787       10.6772070972        7.8191005871
  H        14.7340086474        7.9817399487        5.6823763706
  H        14.1563961195       11.4417703176        7.7003943555
  H        11.9936258112       10.8068970791        6.7576561945
  H        12.3548405722        9.0876961891        7.1226379307
  H        18.1782087864        8.8199428906        9.7559083839
  H        15.3762530537        8.5375998888       10.6802423058
  H         8.6305478227        8.5147586775       10.6079972113
  H         7.6577068649       10.0539479655       11.0074516984
  H         7.5365692054        9.3394714609        9.3314041423
  H         9.8715347183       12.4154957781        9.8495863866
  H         8.1536848890       11.9559579288        9.5087653227
  H         8.9190376678       11.9966713447       11.2027915121
  H        10.4438581286        4.3144630402        8.0869071542
  H        11.5312063559        5.3678573665        8.9293404399
  H        12.0507729018        8.8635465605       11.7432232483
  H        11.9484306299       11.2399848635        9.2548305615
  C        14.1914048865       10.5690776680        5.1108044831
  H        20.1202382296        9.3074067003        6.8882477100
  H         8.5814757369        7.1299698061        7.2788402395
  H        14.6315182748       10.1589466025        4.1721669136
  H        13.1367303214       10.6652261602        5.0927862321
  H        14.5759018338       11.6013962799        5.1262499563
  H        10.0255484474       10.0048101218       10.6395136132
      57
 i =     1665, time =      832.500, E =      -287.9672865274
  C        17.0377244963        9.9509468271        5.4237416840
  C        16.2020835197        9.6992341179        6.5177779557
  C        16.7955259174        9.4458991069        7.7865688430
  C        18.2220305555        9.2305741476        7.9151873115
  C        19.1022640465        9.4767334644        6.7615704963
  C        18.4469520434        9.7430228910        5.5654013592
  C        15.9246185741        9.3725876494        8.9868336503
  C        14.5052975768        9.6732513142        8.8293132330
  C        13.9420899946       10.3768823397        7.6525420726
  C        14.6820739181        9.8308387943        6.3789471969
  C        13.7062997909        9.2085825773        9.8646274288
  C        12.1998370634        9.2108865408        9.7757570731
  C        11.6558240431       10.2621572379        8.8146946026
  C        12.4188142227       10.1495713724        7.4769706349
  C        11.7586606942        7.6959225363        9.4784424876
  C        10.6419723381        7.5263337189        8.5127257268
  C         9.7267506033        8.5509787386        8.2467290325
  C        10.0921237804       10.0365287870        8.6034190635
  N         9.3552143750       10.3086318963        9.9327727505
  C         9.0623626092       11.7686705425       10.1444654982
  O        11.6449799057        9.4893416100       11.1063049928
  O        12.2469564639        6.6860671308       10.0948097278
  C        10.1266212297        6.2815822978        7.9363478240
  O         9.0367845234        6.1703446168        7.1937029836
  O         8.5054510461        8.4065138964        7.9546460232
  O        14.2149169865        8.5462981277       10.8650261786
  O        14.1883180993        8.4422048545        6.3532060662
  O        16.4042950475        8.9072821494       10.1070076390
  O        18.8372625505        8.9010642760        9.0696218497
  N        10.7553786213        5.2082642881        8.3170843236
  C         8.1441631367        9.4534277469       10.2669449303
  H        16.5882725209       10.2682440959        4.4804747103
  H        19.0653400105        9.8191436012        4.7136611745
  H         9.6413930101       10.6780147150        7.8350588580
  H        14.7272411619        7.9910329204        5.6845919206
  H        14.1639144941       11.4537554469        7.6937507372
  H        12.0046985551       10.8164825988        6.7570372848
  H        12.3381112126        9.0986307496        7.1289359300
  H        18.1870567452        8.8167317158        9.7552613204
  H        15.3843430942        8.5476151818       10.6697532304
  H         8.6168924508        8.5078567209       10.6144443761
  H         7.6527390610       10.0526263168       11.0057584577
  H         7.5387563853        9.3303338412        9.3285449411
  H         9.8776853757       12.4146839103        9.8502128110
  H         8.1577683690       11.9614548838        9.5105190781
  H         8.9218161082       11.9910371318       11.2138254757
  H        10.4448975704        4.3247249368        8.0810291018
  H        11.5254424432        5.3659852612        8.9224343008
  H        12.0519060680        8.8540262202       11.7423564700
  H        11.9427552112       11.2462044842        9.2523338621
  C        14.1913864709       10.5695493654        5.1110327829
  H        20.1175745506        9.3093853608        6.8852422846
  H         8.5757068444        7.1161833748        7.2858435475
  H        14.6414751251       10.1550449980        4.1712872572
  H        13.1262010342       10.6702018186        5.0958585225
  H        14.6007423217       11.6217327615        5.1230059810
  H        10.0190337533       10.0003530058       10.6411693490
      57
 i =     1666, time =      833.000, E =      -287.9654660189
  C        17.0386094581        9.9467047648        5.4248450679
  C        16.2012612872        9.6993722900        6.5165479813
  C        16.7958632188        9.4473530257        7.7908261257
  C        18.2273612629        9.2314260205        7.9147061683
  C        19.1030587142        9.4763360940        6.7620961075
  C        18.4448339286        9.7404647421        5.5645924504
  C        15.9239232732        9.3761012870        8.9850311550
  C        14.5049156395        9.6737548187        8.8259908841
  C        13.9419091232       10.3751178910        7.6491202440
  C        14.6826704122        9.8335168744        6.3738643038
  C        13.7025059475        9.2092040435        9.8632254290
  C        12.1987471079        9.2091851052        9.7762224236
  C        11.6580911922       10.2575124009        8.8162610767
  C        12.4192095353       10.1520207565        7.4784459976
  C        11.7559079349        7.6949857785        9.4776788242
  C        10.6407414356        7.5266200746        8.5175254052
  C         9.7275849461        8.5506577619        8.2473895902
  C        10.0899279785       10.0378956566        8.6036022855
  N         9.3544854318       10.3090354292        9.9348429596
  C         9.0658177371       11.7674875475       10.1478489444
  O        11.6423556920        9.4899574306       11.1035140958
  O        12.2480292798        6.6822888000       10.0940712050
  C        10.1239070407        6.2827879177        7.9385910587
  O         9.0415040987        6.1707698564        7.1910216099
  O         8.5047936457        8.4064759643        7.9541906413
  O        14.2156894790        8.5467394831       10.8613959103
  O        14.1892371904        8.4420145210        6.3507377785
  O        16.4092632124        8.9090428072       10.1044926913
  O        18.8365800371        8.9020321769        9.0718362460
  N        10.7524409551        5.2082786035        8.3178726414
  C         8.1393212980        9.4548703172       10.2680993084
  H        16.5886640508       10.2660966541        4.4866447185
  H        19.0591106477        9.8167007068        4.7229692046
  H         9.6481114828       10.6788449668        7.8512126778
  H        14.7204145182        7.9998061653        5.6866483816
  H        14.1714134764       11.4659933532        7.6874258194
  H        12.0148105580       10.8275919804        6.7547608593
  H        12.3207963707        9.1110008915        7.1348067240
  H        18.1925881753        8.8129024609        9.7578448665
  H        15.3912943941        8.5587640298       10.6599635542
  H         8.6007864425        8.5016794587       10.6208862869
  H         7.6462790699       10.0508292131       11.0061259413
  H         7.5417315055        9.3212016432        9.3285344122
  H         9.8850439946       12.4138292014        9.8496138459
  H         8.1632928215       11.9676172647        9.5140027448
  H         8.9235944792       11.9845889122       11.2244319537
  H        10.4441646282        4.3291954837        8.0734433432
  H        11.5228455022        5.3639782702        8.9183520319
  H        12.0530973870        8.8450393392       11.7407702128
  H        11.9353796615       11.2517464792        9.2497949184
  C        14.1918473154       10.5702360818        5.1112481354
  H        20.1195968936        9.3108858894        6.8822838724
  H         8.5699656577        7.1015170129        7.2933011319
  H        14.6494567803       10.1509921180        4.1719194068
  H        13.1139015470       10.6743674642        5.0980764006
  H        14.6248578500       11.6405554157        5.1200840521
  H        10.0149227858        9.9959571961       10.6442854446
      57
 i =     1667, time =      833.500, E =      -287.9646314049
  C        17.0395603766        9.9423181872        5.4260903884
  C        16.2005221208        9.6998375314        6.5153141774
  C        16.7962511272        9.4487450083        7.7952740489
  C        18.2327515501        9.2324684477        7.9139790784
  C        19.1029529831        9.4758038522        6.7628655510
  C        18.4425959047        9.7379746862        5.5639818013
  C        15.9232138959        9.3795814950        8.9828762664
  C        14.5046710615        9.6742227829        8.8229542228
  C        13.9418628537       10.3734957858        7.6454731178
  C        14.6830935994        9.8360363725        6.3687988419
  C        13.6988934403        9.2097055941        9.8617479761
  C        12.1976245936        9.2072272773        9.7768900410
  C        11.6602402068       10.2529398090        8.8177566983
  C        12.4196940864       10.1542368165        7.4801243204
  C        11.7531589240        7.6936701654        9.4769001622
  C        10.6392251657        7.5268668395        8.5223950053
  C         9.7285826069        8.5508645107        8.2481362782
  C        10.0879574822       10.0390426836        8.6039807113
  N         9.3537239584       10.3095548663        9.9368461799
  C         9.0690835288       11.7663159784       10.1511675756
  O        11.6397451357        9.4904963721       11.1007865450
  O        12.2489689984        6.6788876995       10.0931135587
  C        10.1213748344        6.2841027270        7.9407690876
  O         9.0462419750        6.1712048105        7.1884929238
  O         8.5041490419        8.4064300418        7.9534781534
  O        14.2163503360        8.5471661555       10.8578786036
  O        14.1901697055        8.4418626033        6.3483034042
  O        16.4141745080        8.9107800909       10.1019240270
  O        18.8361246787        8.9030453003        9.0737900861
  N        10.7495461205        5.2084327225        8.3185580617
  C         8.1346106304        9.4562888598       10.2690214596
  H        16.5900287575       10.2634608912        4.4926978890
  H        19.0549231626        9.8150999601        4.7285677364
  H         9.6546175772       10.6803264160        7.8666022056
  H        14.7143101044        8.0073162865        5.6875669530
  H        14.1785744086       11.4773928306        7.6814531106
  H        12.0239280762       10.8399320175        6.7511851135
  H        12.3031344935        9.1241158888        7.1398853596
  H        18.1944214075        8.8084626068        9.7638675393
  H        15.3971952260        8.5708626840       10.6510489889
  H         8.5824118237        8.4965649957       10.6272047387
  H         7.6382779204       10.0487180538       11.0085660867
  H         7.5453483778        9.3122531469        9.3312633103
  H         9.8933205261       12.4127329366        9.8480001918
  H         8.1701772907       11.9743625663        9.5192038946
  H         8.9244740709       11.9773753948       11.2340743783
  H        10.4415756706        4.3274945978        8.0640561087
  H        11.5237192813        5.3618768342        8.9173333749
  H        12.0539746463        8.8371969143       11.7379944565
  H        11.9263858840       11.2561949682        9.2472033516
  C        14.1927656949       10.5712398912        5.1114170742
  H        20.1262438369        9.3119135751        6.8793696086
  H         8.5641937437        7.0864416484        7.3010791711
  H        14.6551941311       10.1469642211        4.1742265092
  H        13.1010922485       10.6777303117        5.0993776346
  H        14.6473847007       11.6563977995        5.1174880110
  H        10.0132740155        9.9916568912       10.6488113243
      57
 i =     1668, time =      834.000, E =      -287.9650939593
  C        17.0405730436        9.9377840802        5.4274848579
  C        16.1998787339        9.7006196294        6.5141169981
  C        16.7966958634        9.4500891825        7.7998527899
  C        18.2381573489        9.2336983284        7.9130412383
  C        19.1020120204        9.4751315901        6.7638667108
  C        18.4402277645        9.7355402183        5.5636246380
  C        15.9225040754        9.3830248835        8.9803799830
  C        14.5045506486        9.6746536470        8.8202084857
  C        13.9419769249       10.3720840004        7.6416050681
  C        14.6833379831        9.8383858802        6.3637786318
  C        13.6954903776        9.2100821736        9.8601893968
  C        12.1964624406        9.2050152062        9.7777494183
  C        11.6622490159       10.2484926760        8.8191810947
  C        12.4202488248       10.1563047549        7.4819829021
  C        11.7504345932        7.6919577652        9.4761303969
  C        10.6374091229        7.5270657026        8.5273319222
  C         9.7297021081        8.5516118932        8.2489608011
  C        10.0862626074       10.0399042789        8.6046256989
  N         9.3529315162       10.3101610597        9.9388003517
  C         9.0721938431       11.7651819261       10.1544577438
  O        11.6371673841        9.4909249771       11.0981479637
  O        12.2497716617        6.6758710013       10.0919282423
  C        10.1190612181        6.2855178853        7.9429020247
  O         9.0509909627        6.1716309614        7.1860962273
  O         8.5035331857        8.4063752209        7.9525170530
  O        14.2168989240        8.5475893200       10.8544688574
  O        14.1910714763        8.4417922939        6.3459448956
  O        16.4190111767        8.9124998169       10.0993054837
  O        18.8358999081        8.9041022988        9.0754955345
  N        10.7466823105        5.2086945010        8.3191410113
  C         8.1300351667        9.4576689666       10.2697408091
  H        16.5922585416       10.2604064456        4.4983340405
  H        19.0531299021        9.8143808867        4.7299354808
  H         9.6604438535       10.6830946609        7.8803824422
  H        14.7095958037        8.0129481700        5.6864612699
  H        14.1851532970       11.4870842592        7.6758300822
  H        12.0321495395       10.8531493354        6.7467934830
  H        12.2852370280        9.1372966575        7.1438315243
  H        18.1926731339        8.8034682521        9.7730192103
  H        15.4021766738        8.5837738461       10.6431295775
  H         8.5619268869        8.4927133472       10.6333511676
  H         7.6287510747       10.0463541945       11.0129449748
  H         7.5493892234        9.3035952934        9.3364578728
  H         9.9022129131       12.4111614485        9.8456153699
  H         8.1782632112       11.9816615646        9.5260389747
  H         8.9245776915       11.9694342112       11.2423567960
  H        10.4373470203        4.3201743951        8.0529729419
  H        11.5279308026        5.3596504697        8.9192707774
  H        12.0542490965        8.8309293696       11.7336985068
  H        11.9158505131       11.2592449797        9.2445654827
  C        14.1941052719       10.5726413006        5.1115161466
  H        20.1368873910        9.3125707057        6.8764265632
  H         8.5582734597        7.0713631058        7.3090960565
  H        14.6585564939       10.1430628188        4.1782455280
  H        13.0889418285       10.6803145885        5.0997295191
  H        14.6677372355       11.6682682718        5.1152089244
  H        10.0139491864        9.9875226764       10.6545488092
      57
 i =     1669, time =      834.500, E =      -287.9664835766
  C        17.0416350576        9.9331326515        5.4290231933
  C        16.1993457755        9.7017016346        6.5130056599
  C        16.7971992822        9.4513910018        7.8044675454
  C        18.2434963071        9.2351012797        7.9119416989
  C        19.1003521297        9.4743148746        6.7650792228
  C        18.4377616877        9.7331692853        5.5635409929
  C        15.9218138434        9.3864028502        8.9775746962
  C        14.5045410428        9.6750446424        8.8177733237
  C        13.9422718840       10.3709430260        7.6375505003
  C        14.6833992737        9.8405384967        6.3588651536
  C        13.6923452436        9.2103266063        9.8585557856
  C        12.1952625840        9.2025680878        9.7787809533
  C        11.6640804558       10.2442458757        8.8205231193
  C        12.4208489177       10.1583030889        7.4839776668
  C        11.7477711915        7.6898504907        9.4753948861
  C        10.6352956439        7.5272101096        8.5322969671
  C         9.7308915473        8.5529016934        8.2498494463
  C        10.0848970792       10.0404182924        8.6055919528
  N         9.3521241649       10.3108157229        9.9407209473
  C         9.0751717241       11.7641164222       10.1577296229
  O        11.6346540208        9.4912161181       11.0956331013
  O        12.2504299401        6.6732618413       10.0905180375
  C        10.1170148017        6.2870113504        7.9449980048
  O         9.0557110727        6.1720271908        7.1838256056
  O         8.5029673844        8.4063124558        7.9513234159
  O        14.2173327530        8.5480170501       10.8511850038
  O        14.1919046775        8.4418355388        6.3437045625
  O        16.4237278048        8.9141979596       10.0966566851
  O        18.8358843067        8.9051903015        9.0769818182
  N        10.7438686587        5.2089809240        8.3196233989
  C         8.1256254634        9.4590043583       10.2703029599
  H        16.5952172807       10.2570266082        4.5032199062
  H        19.0537829121        9.8145422333        4.7269957256
  H         9.6651562333       10.6876772153        7.8917372907
  H        14.7067704910        8.0162318750        5.6827006397
  H        14.1909011156       11.4943168066        7.6705952919
  H        12.0395549341       10.8667202374        6.7421811581
  H        12.2673219389        9.1497731264        7.1462892835
  H        18.1878869783        8.7980858439        9.7844419711
  H        15.4063299576        8.5972524432       10.6363789078
  H         8.5397053633        8.4902437964       10.6392682471
  H         7.6178827178       10.0437307856       11.0189554229
  H         7.5535272680        9.2953755671        9.3436521338
  H         9.9113330658       12.4088888245        9.8427403446
  H         8.1872336888       11.9894510126        9.5342896657
  H         8.9240323613       11.9608880494       11.2489275504
  H        10.4319720132        4.3085926355        8.0406062819
  H        11.5349205180        5.3572355274        8.9237453500
  H        12.0537209846        8.8265580771       11.7277526250
  H        11.9039628951       11.2606634143        9.2419408824
  C        14.1958109042       10.5744874354        5.1115305274
  H        20.1503671903        9.3130187074        6.8733715834
  H         8.5521195894        7.0567898725        7.3172242948
  H        14.6594826989       10.1393616228        4.1838544093
  H        13.0785808498       10.6821282759        5.0991152450
  H        14.6853285721       11.6754229833        5.1132550186
  H        10.0166590709        9.9837069655       10.6611218915
      57
 i =     1670, time =      835.000, E =      -287.9681891271
  C        17.0427427319        9.9283487958        5.4307106030
  C        16.1989289008        9.7030751109        6.5120168689
  C        16.7977671559        9.4526700682        7.8090692864
  C        18.2487417694        9.2366739919        7.9107252040
  C        19.0981042770        9.4733404734        6.7664907098
  C        18.4352317790        9.7308487335        5.5637099189
  C        15.9211567637        9.3897209978        8.9744695380
  C        14.5046275469        9.6753989187        8.8156369160
  C        13.9427651890       10.3701018895        7.6333060067
  C        14.6832778369        9.8424913265        6.3540666795
  C        13.6894688975        9.2104356340        9.8568374913
  C        12.1940158671        9.1998827937        9.7799718007
  C        11.6657168423       10.2402184651        8.8217852077
  C        12.4214755362       10.1603282922        7.4860789736
  C        11.7451732337        7.6873387306        9.4747070818
  C        10.6328702204        7.5272981749        8.5373013391
  C         9.7321097304        8.5547398058        8.2507976922
  C        10.0838849603       10.0405477879        8.6069213206
  N         9.3513156331       10.3114840960        9.9426509538
  C         9.0780790598       11.7631339940       10.1610229456
  O        11.6322044446        9.4913565868       11.0932394922
  O        12.2509463219        6.6710488827       10.0888754029
  C        10.1152569560        6.2885733452        7.9470874198
  O         9.0604104416        6.1723785428        7.1816510891
  O         8.5024673374        8.4062435438        7.9499024851
  O        14.2176563678        8.5484612734       10.8480108984
  O        14.1926598578        8.4420068636        6.3415764313
  O        16.4283335429        8.9158897821       10.0939680769
  O        18.8360374989        8.9063042330        9.0783138775
  N        10.7411069817        5.2091837180        8.3200179880
  C         8.1213608292        9.4603190226       10.2707779133
  H        16.5987953168       10.2533747602        4.5071089212
  H        19.0566035985        9.8155302944        4.7201302569
  H         9.6685098609       10.6944528005        7.9002128680
  H        14.7059868813        8.0170156879        5.6760193220
  H        14.1956800895       11.4986299317        7.6657319979
  H        12.0463143824       10.8802355489        6.7379166976
  H        12.2494141473        9.1609869998        7.1469750670
  H        18.1808436154        8.7924886911        9.7970629745
  H        15.4097876489        8.6111789951       10.6308852880
  H         8.5159699444        8.4891341902       10.6449968952
  H         7.6058398954       10.0407497807       11.0262259393
  H         7.5574112570        9.2876316294        9.3523063135
  H         9.9203934356       12.4056904016        9.8396341430
  H         8.1967741634       11.9977625005        9.5437390641
  H         8.9229627516       11.9518027705       11.2536311189
  H        10.4260290880        4.2944494733        8.0274012948
  H        11.5438887844        5.3545185851        8.9301530044
  H        12.0522858549        8.8241851091       11.7201505682
  H        11.8908328656       11.2603432485        9.2393968911
  C        14.1978397504       10.5768214097        5.1114554773
  H        20.1653801166        9.3134545128        6.8700859869
  H         8.5455942809        7.0430435941        7.3254308947
  H        14.6580259601       10.1358370434        4.1908546066
  H        13.0708320759       10.6832121803        5.0975366802
  H        14.6999023707       11.6775110814        5.1116107921
  H        10.0210282499        9.9803541517       10.6681286571
      57
 i =     1671, time =      835.500, E =      -287.9696312108
  C        17.0438822408        9.9234531750        5.4325348982
  C        16.1986344691        9.7047228489        6.5111937558
  C        16.7984011129        9.4539370204        7.8135755602
  C        18.2538298736        9.2384008606        7.9094493163
  C        19.0954226316        9.4722025793        6.7680747719
  C        18.4327121624        9.7285855676        5.5640788133
  C        15.9205514759        9.3929599042        8.9710982154
  C        14.5047951290        9.6757184238        8.8138000515
  C        13.9434664440       10.3695796166        7.6289002035
  C        14.6829767147        9.8442266586        6.3494241523
  C        13.6868905396        9.2104049817        9.8550374459
  C        12.1927230204        9.1969756153        9.7812985304
  C        11.6671277867       10.2364477009        8.8229596644
  C        12.4221063984       10.1624493406        7.4882395826
  C        11.7426606442        7.6844352039        9.4740821894
  C        10.6301371135        7.5273302795        8.5423184232
  C         9.7333079005        8.5571156966        8.2517961335
  C        10.0832420938       10.0402772754        8.6086209613
  N         9.3505280048       10.3121258971        9.9446231384
  C         9.0809603495       11.7622499847       10.1643488027
  O        11.6298299266        9.4913417894       11.0909722232
  O        12.2513205806        6.6692342635       10.0870055566
  C        10.1138174095        6.2901804127        7.9491873326
  O         9.0650623248        6.1726709864        7.1795595450
  O         8.5020520072        8.4061720424        7.9482682939
  O        14.2178731724        8.5489302005       10.8449538971
  O        14.1933435831        8.4423010746        6.3395423021
  O        16.4328077730        8.9175795673       10.0912476683
  O        18.8363117526        8.9074295376        9.0795533275
  N        10.7384296107        5.2091867712        8.3203387049
  C         8.1172481174        9.4616407982       10.2712441808
  H        16.6028726794       10.2495129589        4.5097767781
  H        19.0610365458        9.8172445808        4.7101347604
  H         9.6704048628       10.7035007776        7.9055832465
  H        14.7070702689        8.0154313989        5.6666329626
  H        14.1993625352       11.4997177276        7.6612604730
  H        12.0525325172       10.8932117537        6.7345694292
  H        12.2316720138        9.1704488271        7.1456558819
  H        18.1724603508        8.7869230783        9.8096072833
  H        15.4126451819        8.6253334234       10.6267680018
  H         8.4911606043        8.4892745563       10.6505717900
  H         7.5929333468       10.0372955959       11.0342616045
  H         7.5606131386        9.2804368538        9.3617196385
  H         9.9290752157       12.4013991556        9.8365681199
  H         8.2064414047       12.0065868717        9.5540492050
  H         8.9214933684       11.9423308999       11.2563958402
  H        10.4201543684        4.2796388939        8.0139508767
  H        11.5538188654        5.3514031399        8.9377400265
  H        12.0499427068        8.8237737925       11.7111039836
  H        11.8766882381       11.2582759727        9.2370532802
  C        14.2001369496       10.5796544987        5.1112953848
  H        20.1804543668        9.3140697070        6.8664907198
  H         8.5386332119        7.0304865728        7.3336327379
  H        14.6543215679       10.1324330807        4.1988901481
  H        13.0663666117       10.6836102071        5.0950211663
  H        14.7112033624       11.6743966085        5.1102703941
  H        10.0266035847        9.9776459009       10.6750839514
      57
 i =     1672, time =      836.000, E =      -287.9705361947
  C        17.0450420947        9.9184471260        5.4344843472
  C        16.1984642834        9.7066338927        6.5105731782
  C        16.7991053922        9.4552084015        7.8179252473
  C        18.2587214687        9.2402720661        7.9081692083
  C        19.0924470621        9.4708938976        6.7698057377
  C        18.4302793292        9.7263787274        5.5645758738
  C        15.9200132735        9.3961142340        8.9674840850
  C        14.5050294091        9.6760079963        8.8122502532
  C        13.9443822400       10.3693749041        7.6243447983
  C        14.6825008947        9.8457354640        6.3449545639
  C        13.6846229461        9.2102312158        9.8531512642
  C        12.1913804029        9.1938518470        9.7827405696
  C        11.6682907317       10.2329406754        8.8240438258
  C        12.4227228223       10.1647234645        7.4904200742
  C        11.7402383053        7.6811469906        9.4735291062
  C        10.6270912519        7.5273098727        8.5473433486
  C         9.7344451541        8.5600215498        8.2528410985
  C        10.0829618057       10.0396187666        8.6106756049
  N         9.3497792362       10.3127050203        9.9466788367
  C         9.0838731615       11.7614681401       10.1677269084
  O        11.6275249292        9.4911778708       11.0888164576
  O        12.2515561846        6.6678063275       10.0849080570
  C        10.1127126532        6.2918141861        7.9513237515
  O         9.0696592459        6.1728970578        7.1775303945
  O         8.5017370298        8.4061024580        7.9464276544
  O        14.2179895307        8.5494332730       10.8420075467
  O        14.1939847057        8.4426970654        6.3375494159
  O        16.4371526132        8.9192797945       10.0884905960
  O        18.8366616574        8.9085567079        9.0807642313
  N        10.7358634358        5.2088854027        8.3206041543
  C         8.1132720416        9.4630128032       10.2717878822
  H        16.6073676136       10.2454629765        4.5110907367
  H        19.0663718591        9.8195568713        4.6980197634
  H         9.6709424611       10.7146371870        7.9079828245
  H        14.7095461901        8.0118776777        5.6551267366
  H        14.2018914423       11.4974863105        7.6571792121
  H        12.0583154280       10.9052832266        6.7326203692
  H        12.2141911389        9.1779333333        7.1421880158
  H        18.1635781290        8.7816163627        9.8209130686
  H        15.4150050225        8.6395606779       10.6241016755
  H         8.4656426644        8.4904598906       10.6560854744
  H         7.5794561057       10.0332331192       11.0425661525
  H         7.5627030864        9.2738121436        9.3711706039
  H         9.9371535247       12.3958856373        9.8337802299
  H         8.2158011912       12.0159642223        9.5648867673
  H         8.9197350052       11.9326035923       11.2572995628
  H        10.4148898433        4.2658415624        8.0007652807
  H        11.5637062340        5.3477988789        8.9457687277
  H        12.0467789515        8.8251164429       11.7009508652
  H        11.8617219894       11.2545541814        9.2350495664
  C        14.2026599317       10.5829924228        5.1110624233
  H        20.1942759589        9.3150325106        6.8625226291
  H         8.5311917678        7.0193345935        7.3417878065
  H        14.6485710438       10.1290218545        4.2075386092
  H        13.0655922542       10.6833881844        5.0916066830
  H        14.7191568519       11.6661855034        5.1092155640
  H        10.0329410688        9.9757387088       10.6815477508
      57
 i =     1673, time =      836.500, E =      -287.9708793005
  C        17.0462036562        9.9133548946        5.4365313724
  C        16.1984184022        9.7087896359        6.5101920298
  C        16.7998817710        9.4564955243        7.8220408995
  C        18.2633586234        9.2422692101        7.9069468427
  C        19.0893161999        9.4694163841        6.7716451089
  C        18.4280240596        9.7242375075        5.5651199295
  C        15.9195587279        9.3991648724        8.9636692482
  C        14.5053156892        9.6762724013        8.8109780571
  C        13.9455099849       10.3694712463        7.6196722927
  C        14.6818595966        9.8470021782        6.3406909193
  C        13.6826845553        9.2099119965        9.8511825934
  C        12.1899913107        9.1905304212        9.7842690197
  C        11.6691793632       10.2297068747        8.8250300284
  C        12.4233037218       10.1671730629        7.4925713208
  C        11.7379174958        7.6775009552        9.4730554890
  C        10.6237427552        7.5272428359        8.5523486911
  C         9.7354775333        8.5634318034        8.2539265334
  C        10.0830226459       10.0386124588        8.6130363307
  N         9.3490875985       10.3131857548        9.9488477339
  C         9.0868589527       11.7607883517       10.1711554479
  O        11.6252879817        9.4908813778       11.0867578820
  O        12.2516569865        6.6667553783       10.0825929260
  C        10.1119560437        6.2934483716        7.9535137069
  O         9.0741735399        6.1730544909        7.1755542677
  O         8.5015382593        8.4060408661        7.9443939753
  O        14.2180126201        8.5499769750       10.8391782966
  O        14.1946216302        8.4431609032        6.3355368320
  O        16.4413519461        8.9209959358       10.0857033332
  O        18.8370473426        8.9096729405        9.0819953136
  N        10.7334486948        5.2081962101        8.3208329816
  C         8.1094306708        9.4644771366       10.2724903635
  H        16.6122077568       10.2412344231        4.5109999536
  H        19.0718195308        9.8223112028        4.6849408920
  H         9.6703854403       10.7273574387        7.9078236651
  H        14.7127396748        8.0069455379        5.6424035018
  H        14.2032495715       11.4920416467        7.6535035471
  H        12.0637086113       10.9161154935        6.7324642869
  H        12.1971685816        9.1834290589        7.1365442973
  H        18.1549429193        8.7768015763        9.8299423041
  H        15.4169550472        8.6536529637       10.6229453278
  H         8.4399036429        8.4924083098       10.6616326922
  H         7.5657666028       10.0284665651       11.0506168068
  H         7.5632632322        9.2677967684        9.3799030825
  H         9.9444379515       12.3891041254        9.8314918585
  H         8.2243831525       12.0258995190        9.5758620231
  H         8.9177938276       11.9228067089       11.2565437811
  H        10.4106854742        4.2544929656        7.9883339028
  H        11.5725859868        5.3436581921        8.9535327894
  H        12.0429864554        8.8278468170       11.6902189792
  H        11.8462064771       11.2493836741        9.2335608968
  C        14.2053597409       10.5868101483        5.1107763358
  H        20.2056664508        9.3164687406        6.8581707943
  H         8.5233259564        7.0097478097        7.3498193490
  H        14.6410596956       10.1254403898        4.2162663913
  H        13.0686891216       10.6826313630        5.0873619579
  H        14.7237776399       11.6532523969        5.1084261478
  H        10.0395935728        9.9747701610       10.6871054382
      57
 i =     1674, time =      837.000, E =      -287.9708890499
  C        17.0473448903        9.9082099653        5.4386375845
  C        16.1984939747        9.7111673815        6.5100829807
  C        16.8007311781        9.4578077289        7.8258438134
  C        18.2676808522        9.2443700905        7.9058451546
  C        19.0861550759        9.4677790217        6.7735464854
  C        18.4260347376        9.7221737727        5.5656324315
  C        15.9192028967        9.4020888059        8.9597055516
  C        14.5056396541        9.6765172188        8.8099706944
  C        13.9468388527       10.3698346094        7.6149235967
  C        14.6810660444        9.8480112240        6.3366679916
  C        13.6810908675        9.2094466014        9.8491388006
  C        12.1885622639        9.1870370677        9.7858509871
  C        11.6697698730       10.2267468991        8.8259095064
  C        12.4238273105       10.1697906080        7.4946421241
  C        11.7357093060        7.6735354176        9.4726668496
  C        10.6201090939        7.5271373589        8.5572995104
  C         9.7363639260        8.5673075643        8.2550459614
  C        10.0833892975       10.0373213073        8.6156315825
  N         9.3484673451       10.3135366137        9.9511507832
  C         9.0899465014       11.7602045638       10.1746188983
  O        11.6231155952        9.4904781938       11.0847769772
  O        12.2516287098        6.6660676331       10.0800760013
  C        10.1115545078        6.2950529203        7.9557704567
  O         9.0785707798        6.1731470188        7.1736272070
  O         8.5014689959        8.4059942782        7.9421833941
  O        14.2179513982        8.5505658296       10.8364762671
  O        14.1952957470        8.4436533006        6.3334396911
  O        16.4453833203        8.9227307072       10.0828966984
  O        18.8374373592        8.9107661886        9.0832803012
  N        10.7312265540        5.2070634790        8.3210431060
  C         8.1057227066        9.4660728057       10.2734200932
  H        16.6173408040       10.2368134779        4.5095532870
  H        19.0766190952        9.8253407868        4.6720400134
  H         9.6691145494       10.7409302024        7.9057347237
  H        14.7159079342        8.0013102942        5.6294914259
  H        14.2034759682       11.4837041898        7.6502509977
  H        12.0687133022       10.9254645281        6.7343747726
  H        12.1808568834        9.1871616139        7.1288239466
  H        18.1471446947        8.7726837803        9.8358848938
  H        15.4185719626        8.6673929817       10.6233202563
  H         8.4144726346        8.4947824314       10.6673150960
  H         7.5522263853       10.0229567280       11.0579267175
  H         7.5619501258        9.2624369228        9.3872330201
  H         9.9508103582       12.3810909710        9.8298896126
  H         8.2317562270       12.0363729020        9.5865895389
  H         8.9157658574       11.9131477842       11.2544584593
  H        10.4078661791        4.2466760777        7.9770621276
  H        11.5796234488        5.3389676046        8.9604176774
  H        12.0388426396        8.8314608907       11.6795684600
  H        11.8304462423       11.2430730907        9.2327818371
  C        14.2081871033       10.5910550266        5.1104617341
  H        20.2136913841        9.3184562814        6.8534671734
  H         8.5151757854        7.0017963573        7.3576367080
  H        14.6321351162       10.1214962925        4.2244874284
  H        13.0755799524       10.6814474842        5.0823816209
  H        14.7252322741       11.6362673860        5.1078740223
  H        10.0461505803        9.9748346514       10.6914185449
      57
 i =     1675, time =      837.500, E =      -287.9708216206
  C        17.0484549153        9.9029940826        5.4407797324
  C        16.1986868299        9.7137688455        6.5102727839
  C        16.8016639132        9.4591676211        7.8292994981
  C        18.2716758576        9.2465741122        7.9049131175
  C        19.0830345399        9.4659780715        6.7754795393
  C        18.4243678484        9.7201770524        5.5660511911
  C        15.9189548303        9.4048933723        8.9556075822
  C        14.5059917052        9.6767514230        8.8092011777
  C        13.9483655588       10.3704182914        7.6100917161
  C        14.6801275214        9.8487585411        6.3328754161
  C        13.6798359713        9.2088303051        9.8470066698
  C        12.1870864536        9.1833625817        9.7874683816
  C        11.6700479527       10.2240195050        8.8266829659
  C        12.4242773215       10.1725721999        7.4966051536
  C        11.7335988746        7.6692527833        9.4723620038
  C        10.6161725682        7.5270025521        8.5622104832
  C         9.7370766038        8.5716431349        8.2562068376
  C        10.0840226885       10.0358070772        8.6184069597
  N         9.3479207183       10.3137351119        9.9536258152
  C         9.0931839530       11.7596996175       10.1781277861
  O        11.6209782149        9.4899964222       11.0828292729
  O        12.2514782342        6.6657181345       10.0773489708
  C        10.1115016847        6.2966144730        7.9581297279
  O         9.0828631204        6.1731853781        7.1717282471
  O         8.5015392074        8.4059702677        7.9397882543
  O        14.2178153301        8.5512092731       10.8338839901
  O        14.1960523005        8.4441413915        6.3311741348
  O        16.4492647617        8.9245041207       10.0800530957
  O        18.8378140347        8.9118384616        9.0846519923
  N        10.7292105665        5.2054460131        8.3212531191
  C         8.1021030569        9.4678490480       10.2746359992
  H        16.6227924899       10.2321128268        4.5068752576
  H        19.0801638109        9.8285159950        4.6601988039
  H         9.6675515098       10.7546548190        7.9024334693
  H        14.7183892941        7.9955697824        5.6172429421
  H        14.2026677226       11.4729074802        7.6474042696
  H        12.0733447375       10.9332939608        6.7385214923
  H        12.1653744162        9.1895937581        7.1191505879
  H        18.1405155756        8.7693822906        9.8382494994
  H        15.4199468948        8.6807197549       10.6252106369
  H         8.3895965805        8.4972515969       10.6732933156
  H         7.5390181127       10.0166708628       11.0641607468
  H         7.5585251413        9.2577387732        9.3927149671
  H         9.9563051854       12.3718700116        9.8291013429
  H         8.2376594758       12.0474498122        9.5968480250
  H         8.9137108346       11.9037364788       11.2514591587
  H        10.4065991576        4.2430083242        7.9671260740
  H        11.5842437544        5.3336872231        8.9660113539
  H        12.0346405973        8.8353980240       11.6696254170
  H        11.8145822857       11.2359391383        9.2329092093
  C        14.2111261337       10.5956927557        5.1101409935
  H        20.2177750605        9.3210489846        6.8484261302
  H         8.5068743693        6.9953666297        7.3652210873
  H        14.6220754130       10.1169436474        4.2317058167
  H        13.0860168223       10.6799507590        5.0767235006
  H        14.7238734728       11.6160184488        5.1075162518
  H        10.0523323442        9.9759790087       10.6942915983
      57
 i =     1676, time =      838.000, E =      -287.9708347581
  C        17.0495236082        9.8976845138        5.4429317668
  C        16.1989932423        9.7166013420        6.5107880319
  C        16.8026929765        9.4605993611        7.8323758121
  C        18.2753329464        9.2488843561        7.9041979238
  C        19.0800016990        9.4640094178        6.7774136541
  C        18.4230692352        9.7182348878        5.5663275165
  C        15.9188223780        9.4075865096        8.9513878545
  C        14.5063645472        9.6769847197        8.8086422539
  C        13.9500850117       10.3711632864        7.6051653163
  C        14.6790502902        9.8492377185        6.3293001923
  C        13.6789135458        9.2080561887        9.8447702400
  C        12.1855565698        9.1794926021        9.7891038493
  C        11.6699983879       10.2214757133        8.8273509204
  C        12.4246373439       10.1755004890        7.4984370589
  C        11.7315679072        7.6646525211        9.4721379450
  C        10.6119092503        7.5268484970        8.5670995805
  C         9.7375899285        8.5764371474        8.2574193353
  C        10.0848857061       10.0341313187        8.6213112747
  N         9.3474447320       10.3137621753        9.9563080791
  C         9.0966088511       11.7592538945       10.1816864355
  O        11.6188437766        9.4894651702       11.0808681174
  O        12.2512119391        6.6656831234       10.0743999708
  C        10.1117896898        6.2981202321        7.9606292022
  O         9.0870662407        6.1731841452        7.1698379811
  O         8.5017585432        8.4059776637        7.9371953537
  O        14.2176135838        8.5519170037       10.8313840907
  O        14.1969309111        8.4445977777        6.3286602829
  O        16.4530129175        8.9263376319       10.0771525882
  O        18.8381688142        8.9128951569        9.0861324619
  N        10.7274100617        5.2033188114        8.3214799470
  C         8.0985186974        9.4698485420       10.2761785183
  H        16.6286159057       10.2270139269        4.5031456836
  H        19.0819655877        9.8317245883        4.6501365751
  H         9.6661130648       10.7678247474        7.8986361935
  H        14.7196301619        7.9902355824        5.6063744133
  H        14.2009602622       11.4602348550        7.6449498722
  H        12.0775799225       10.9396627551        6.7449901194
  H        12.1508679367        9.1913049970        7.1076952867
  H        18.1352393966        8.7669803957        9.8367381519
  H        15.4211647699        8.6935923870       10.6285843169
  H         8.3654696486        8.4995039031       10.6797218650
  H         7.5262686663       10.0096297949       11.0690641261
  H         7.5528667546        9.2537442156        9.3960998692
  H         9.9610347303       12.3615066611        9.8292233250
  H         8.2419425480       12.0591783097        9.6064960695
  H         8.9116716345       11.8946761519       11.2480285649
  H        10.4069600846        4.2438109425        7.9586038141
  H        11.5860247796        5.3277735046        8.9700125442
  H        12.0306936276        8.8390708000       11.6610361498
  H        11.7987354353       11.2283297932        9.2341554107
  C        14.2141689065       10.6006677576        5.1098334394
  H        20.2175554936        9.3242712859        6.8430781969
  H         8.4986113900        6.9902873048        7.3725468877
  H        14.6111308963       10.1115373939        4.2374690151
  H        13.0995750019       10.6782663410        5.0704417837
  H        14.7202071958       11.5935595141        5.1073023550
  H        10.0579265667        9.9782188408       10.6956109693
      57
 i =     1677, time =      838.500, E =      -287.9709381046
  C        17.0505189980        9.8923727343        5.4450182732
  C        16.1994025121        9.7196124497        6.5116408195
  C        16.8038102725        9.4620962246        7.8349774705
  C        18.2785642560        9.2512553526        7.9037582669
  C        19.0771473348        9.4619134973        6.7792757603
  C        18.4221989091        9.7163753984        5.5664222455
  C        15.9188141258        9.4101176288        8.9471519672
  C        14.5067448651        9.6772223874        8.8082769135
  C        13.9519502271       10.3719801780        7.6002393098
  C        14.6778647680        9.8494321917        6.3260047850
  C        13.6783347341        9.2071336946        9.8424616653
  C        12.1839992286        9.1754956435        9.7907043845
  C        11.6696092307       10.2191163071        8.8279004297
  C        12.4248846084       10.1784834267        7.5000803287
  C        11.7296391616        7.6598365516        9.4719941001
  C        10.6073873909        7.5266897769        8.5718780391
  C         9.7378699561        8.5815810739        8.2586695408
  C        10.0859248883       10.0323888167        8.6242357365
  N         9.3470410621       10.3136029507        9.9591687635
  C         9.1001682578       11.7588563885       10.1852143831
  O        11.6167280704        9.4889222311       11.0788923348
  O        12.2508428818        6.6659379602       10.0712814302
  C        10.1123989025        6.2995251289        7.9632526937
  O         9.0911081744        6.1731610629        7.1679797510
  O         8.5021303141        8.4060262876        7.9344454084
  O        14.2173601102        8.5526826882       10.8290142895
  O        14.1979427504        8.4449924252        6.3258833973
  O        16.4565605783        8.9282129491       10.0742377526
  O        18.8384938455        8.9139216619        9.0877001361
  N        10.7258681422        5.2007243047        8.3217339497
  C         8.0949879050        9.4720573310       10.2780307079
  H        16.6347487333       10.2214906614        4.4986747478
  H        19.0816383249        9.8348026838        4.6426084221
  H         9.6652071757       10.7795019130        7.8950880103
  H        14.7191995810        7.9858184318        5.5976493396
  H        14.1985728251       11.4467167701        7.6429303576
  H        12.0812680199       10.9445967007        6.7536201619
  H        12.1378135854        9.1928955254        7.0949269908
  H        18.1314720390        8.7655698206        9.8313009374
  H        15.4222790285        8.7057077072       10.6333033424
  H         8.3427626590        8.5012282719       10.6865864673
  H         7.5143254822       10.0020749992       11.0723716813
  H         7.5451333297        9.2506223425        9.3973045775
  H         9.9650890526       12.3503467876        9.8303101143
  H         8.2445056819       12.0713116675        9.6152760497
  H         8.9097226509       11.8862596547       11.2447702674
  H        10.4089183355        4.2490648237        7.9516498786
  H        11.5846799121        5.3213093400        8.9721517332
  H        12.0273776119        8.8418579976       11.6545785059
  H        11.7833593157       11.2207730646        9.2367013214
  C        14.2172459412       10.6057826345        5.1095584675
  H        20.2129193128        9.3280445039        6.8375876359
  H         8.4908038014        6.9864522400        7.3794204352
  H        14.5997554929       10.1051919817        4.2412980214
  H        13.1153200192       10.6765687540        5.0637299870
  H        14.7150262142       11.5707820431        5.1071762046
  H        10.0626697539        9.9814787680       10.6953287709
      57
 i =     1678, time =      839.000, E =      -287.9710528467
  C        17.0514267548        9.8870783533        5.4469931062
  C        16.1999070563        9.7227868186        6.5128420027
  C        16.8050211018        9.4636695633        7.8370600148
  C        18.2813383272        9.2536733378        7.9036343216
  C        19.0744969222        9.4597075775        6.7810204862
  C        18.4217794185        9.7145984326        5.5663180978
  C        15.9189332027        9.4124737434        8.9429505873
  C        14.5071264297        9.6774730984        8.8080771759
  C        13.9539312428       10.3727773698        7.5953424872
  C        14.6765889617        9.8493358492        6.3229991015
  C        13.6780919102        9.2060634379        9.8400841154
  C        12.1824219949        9.1713893435        9.7922394472
  C        11.6688746150       10.2169045459        8.8283308833
  C        12.4250054151       10.1814616435        7.5015116646
  C        11.7278047854        7.6548507043        9.4719240371
  C        10.6026219637        7.5265398988        8.5765227428
  C         9.7378951050        8.5870231232        8.2599606896
  C        10.0871010471       10.0306451664        8.6271192627
  N         9.3466985766       10.3132501686        9.9622062978
  C         9.1038362450       11.7584903736       10.1886743739
  O        11.6146235383        9.4883899102       11.0768832512
  O        12.2503827640        6.6664528027       10.0680091049
  C        10.1133044626        6.3008057561        7.9660154229
  O         9.0949789876        6.1731356660        7.1661526517
  O         8.5026572157        8.4061265762        7.9315447808
  O        14.2170669387        8.5535079339       10.8267786977
  O        14.1990983036        8.4453105121        6.3228116709
  O        16.4598905861        8.9301355472       10.0713122071
  O        18.8387944622        8.9149205915        9.0893412151
  N        10.7245956628        5.1977034463        8.3220270257
  C         8.0914762488        9.4744695123       10.2801696372
  H        16.6412022747       10.2154460322        4.4937565894
  H        19.0789921853        9.8376521294        4.6380121912
  H         9.6651487201       10.7890479172        7.8923787034
  H        14.7168702926        7.9826101835        5.5914417071
  H        14.1957482867       11.4333624555        7.6413539333
  H        12.0842882695       10.9483243376        6.7642102983
  H        12.1264701506        9.1949762522        7.0811998077
  H        18.1291449964        8.7651523735        9.8221224438
  H        15.4233547527        8.7169602930       10.6392269259
  H         8.3217602404        8.5022320566       10.6939073438
  H         7.5032972377        9.9942258097       11.0740051299
  H         7.5355853110        9.2485172600        9.3965489566
  H         9.9687013937       12.3386567804        9.8323673498
  H         8.2454750142       12.0837090860        9.6231647589
  H         8.9079014098       11.8786384997       11.2422394020
  H        10.4123339034        4.2583889889        7.9461708003
  H        11.5801581931        5.3142994410        8.9723535065
  H        12.0249292643        8.8433376781       11.6507474737
  H        11.7686767846       11.2136707557        9.2407076283
  C        14.2203322807       10.6108698241        5.1093210286
  H        20.2040489706        9.3322960030        6.8320623362
  H         8.4837793448        6.9836535193        7.3857441208
  H        14.5882092205       10.0978384374        4.2429595435
  H        13.1322767919       10.6750179257        5.0567014131
  H        14.7092951302       11.5496098370        5.1070674034
  H        10.0664567154        9.9856597022       10.6935273854
      57
 i =     1679, time =      839.500, E =      -287.9711151725
  C        17.0522398690        9.8817976224        5.4488208035
  C        16.2005018137        9.7261229227        6.5144018827
  C        16.8063357561        9.4653365226        7.8385938695
  C        18.2836395275        9.2561361435        7.9038577507
  C        19.0720408427        9.4574013723        6.7826125573
  C        18.4218150624        9.7128948768        5.5660137926
  C        15.9191807268        9.4146520038        8.9388171280
  C        14.5075070007        9.6777467097        8.8080128803
  C        13.9560029193       10.3734604810        7.5904829747
  C        14.6752364926        9.8489444048        6.3202785843
  C        13.6781734380        9.2048417934        9.8376313565
  C        12.1808268111        9.1671739075        9.7936860011
  C        11.6677896377       10.2147966187        8.8286469334
  C        12.4249911522       10.1843868140        7.5027231850
  C        11.7260468093        7.6497234602        9.4719186782
  C        10.5976088223        7.5264118914        8.5810307606
  C         9.7376476654        8.5927301213        8.2613018548
  C        10.0883854303       10.0289487764        8.6299239040
  N         9.3463990616       10.3127006569        9.9654253129
  C         9.1075859377       11.7581397219       10.1920436673
  O        11.6125224700        9.4878747528       11.0748272528
  O        12.2498426837        6.6671978754       10.0645863923
  C        10.1144812971        6.3019452710        7.9689413090
  O         9.0986898677        6.1731271952        7.1643497515
  O         8.5033420838        8.4062901769        7.9284867926
  O        14.2167450913        8.5543967291       10.8246732949
  O        14.2004011293        8.4455474680        6.3194163387
  O        16.4629985617        8.9321185083       10.0683669109
  O        18.8390854691        8.9159014905        9.0910379794
  N        10.7235921462        5.1943079743        8.3223715258
  C         8.0879334711        9.4770717967       10.2825617578
  H        16.6480029537       10.2087614365        4.4886664983
  H        19.0739788940        9.8402108421        4.6365228731
  H         9.6661700907       10.7960034303        7.8909596640
  H        14.7125812873        7.9807405128        5.5878613211
  H        14.1927426343       11.4212028289        7.6402239070
  H        12.0865054258       10.9511876061        6.7765044390
  H        12.1170189549        9.1980980678        7.0668105796
  H        18.1280396265        8.7656773473        9.8095617762
  H        15.4244522037        8.7273090528       10.6462067303
  H         8.3026014788        8.5024328181       10.7016764465
  H         7.4931842624        9.9863291605       11.0740005785
  H         7.5245748007        9.2475891048        9.3942439354
  H         9.9721801372       12.3266949524        9.8353704499
  H         8.2451187136       12.0962362915        9.6302586149
  H         8.9062357805       11.8719119319       11.2409254842
  H        10.4169802334        4.2711040266        7.9419187359
  H        11.5725766226        5.3067141935        8.9706712578
  H        12.0234435768        8.8433193745       11.6497964618
  H        11.7548304195       11.2073300444        9.2463091997
  C        14.2234216699       10.6157554961        5.1091132105
  H        20.1913527358        9.3369417411        6.8265965936
  H         8.4778370091        6.9816732555        7.3914444829
  H        14.5766440120       10.0894840554        4.2424057514
  H        13.1493847924       10.6737689815        5.0494349891
  H        14.7041054796       11.5320833645        5.1068952258
  H        10.0692760491        9.9906377018       10.6903759929
      57
 i =     1680, time =      840.000, E =      -287.9711543795
  C        17.0529520646        9.8765446395        5.4504629889
  C        16.2011807760        9.7296080816        6.5163205921
  C        16.8077595404        9.4671076342        7.8395481101
  C        18.2854465901        9.2586343035        7.9044518971
  C        19.0697543954        9.4550140423        6.7840140716
  C        18.4222954146        9.7112605967        5.5655244586
  C        15.9195552612        9.4166412597        8.9348000265
  C        14.5078852408        9.6780521027        8.8080537484
  C        13.9581310848       10.3739335826        7.5856869671
  C        14.6738265686        9.8482564016        6.3178482170
  C        13.6785657935        9.2034692393        9.8351064160
  C        12.1792224859        9.1628640473        9.7950165211
  C        11.6663559926       10.2127623604        8.8288562782
  C        12.4248379280       10.1872014493        7.5037114686
  C        11.7243514238        7.6445055367        9.4719666056
  C        10.5923634358        7.5263194806        8.5853820254
  C         9.7371125854        8.5986448626        8.2626978008
  C        10.0897508073       10.0273438987        8.6326126118
  N         9.3461201188       10.3119578030        9.9688131539
  C         9.1113637585       11.7577925815       10.1952919703
  O        11.6104350359        9.4873692793       11.0727339344
  O        12.2492368003        6.6681392780       10.0610297974
  C        10.1158963777        6.3029233019        7.9720423769
  O         9.1022432830        6.1731541317        7.1625716608
  O         8.5041840488        8.4065291558        7.9252748965
  O        14.2164068227        8.5553490324       10.8227036959
  O        14.2018387970        8.4457064359        6.3156966016
  O        16.4658675247        8.9341673966       10.0654030062
  O        18.8393892134        8.9168729753        9.0927560789
  N        10.7228556754        5.1906241570        8.3227785018
  C         8.0843243931        9.4798260727       10.2851521158
  H        16.6551340574       10.2013514948        4.4836786559
  H        19.0667079284        9.8424320703        4.6381310427
  H         9.6684204484       10.8000202574        7.8911604000
  H        14.7064516985        7.9801998914        5.5868003241
  H        14.1898257947       11.4113082152        7.6395487798
  H        12.0877510430       10.9536014930        6.7901228901
  H        12.1096413992        9.2027033753        7.0520864427
  H        18.1277973003        8.7670436644        9.7942190297
  H        15.4256178323        8.7366864082       10.6540446097
  H         8.2854437400        8.5018578145       10.7097965724
  H         7.4839668188        9.9787124238       11.0724893204
  H         7.5125797210        9.2480151171        9.3909326490
  H         9.9758624072       12.3147893998        9.8392555354
  H         8.2438083163       12.1086758878        9.6366901667
  H         8.9047667477       11.8661834130       11.2412237606
  H        10.4225150410        4.2861543058        7.9385205762
  H        11.5622643419        5.2985476372        8.9672956001
  H        12.0228688315        8.8418710795       11.6517318275
  H        11.7419956753       11.2019845936        9.2535693503
  C        14.2265066122       10.6202383704        5.1089160696
  H        20.1755402239        9.3418556749        6.8213113253
  H         8.4732848084        6.9803207769        7.3964252114
  H        14.5651995811       10.0802801296        4.2397599307
  H        13.1654317807       10.6729792012        5.0420272634
  H        14.7005994177       11.5202953267        5.1065708098
  H        10.0711785522        9.9962346374       10.6861378170
      57
 i =     1681, time =      840.500, E =      -287.9713301143
  C        17.0535561237        9.8713746219        5.4518750564
  C        16.2019330783        9.7332004451        6.5185743276
  C        16.8092842615        9.4689772540        7.8398945057
  C        18.2867316441        9.2611391996        7.9054234996
  C        19.0676057009        9.4525858339        6.7851816331
  C        18.4231873230        9.7097027897        5.5648862572
  C        15.9200497374        9.4184158215        8.9309782901
  C        14.5082590251        9.6783952250        8.8081680951
  C        13.9602643390       10.3741099537        7.5810201608
  C        14.6723911946        9.8472805285        6.3157299310
  C        13.6792479423        9.2019585873        9.8325341481
  C        12.1776318978        9.1585097731        9.7961948969
  C        11.6645930221       10.2107959562        8.8289710056
  C        12.4245492189       10.1898303825        7.5044753799
  C        11.7227155363        7.6392952620        9.4720527477
  C        10.5869481382        7.5262767985        8.5895221611
  C         9.7362832597        8.6046565793        8.2641418211
  C        10.0911640743       10.0258765597        8.6351384847
  N         9.3458365095       10.3110371961        9.9723223830
  C         9.1150763105       11.7574435390       10.1983730127
  O        11.6083979842        9.4868549264       11.0706454987
  O        12.2485861623        6.6692316795       10.0573866889
  C        10.1175002551        6.3037135544        7.9753020545
  O         9.1056183322        6.1732327237        7.1608341119
  O         8.5051730051        8.4068538206        7.9219394159
  O        14.2160674095        8.5563556854       10.8208924482
  O        14.2033746331        8.4457985322        6.3117016626
  O        16.4684589656        8.9362699878       10.0624456369
  O        18.8397341695        8.9178383165        9.0944369041
  N        10.7223817107        5.1867919146        8.3232547759
  C         8.0806494670        9.4826579623       10.2878562300
  H        16.6624931595       10.1932140806        4.4790692389
  H        19.0575077507        9.8442810616        4.6425922471
  H         9.6719409578       10.8008843540        7.8931668777
  H        14.6988271215        7.9808232223        5.5879049694
  H        14.1872664646       11.4046851133        7.6393340023
  H        12.0878395920       10.9560301301        6.8045032738
  H        12.1045162825        9.2090661579        7.0374424348
  H        18.1279043926        8.7690833577        9.7770309341
  H        15.4268741233        8.7449662303       10.6624515326
  H         8.2705207829        8.5006499815       10.7180445709
  H         7.4756385926        9.9718021198       11.0697147781
  H         7.5002260592        9.2499509497        9.3872468784
  H         9.9800696834       12.3033721917        9.8438997105
  H         8.2419974716       12.1206846042        9.6425812684
  H         8.9035605624       11.8615706382       11.2433710692
  H        10.4284482595        4.3020325500        7.9354769777
  H        11.5498535363        5.2898672214        8.9626035254
  H        12.0230034564        8.8393332213       11.6562727662
  H        11.7304254451       11.1977810014        9.2624127889
  C        14.2295709618       10.6241053406        5.1087020347
  H        20.1577391227        9.3468475489        6.8163721789
  H         8.4704248694        6.9794417400        7.4005568132
  H        14.5540685914       10.0705671625        4.2353307201
  H        13.1790919270       10.6728001493        5.0346275885
  H        14.6997703242       11.5160189033        5.1060038437
  H        10.0722786464       10.0021884273       10.6811956316
      57
 i =     1682, time =      841.000, E =      -287.9717219095
  C        17.0540613082        9.8662429768        5.4530486446
  C        16.2027627392        9.7369248295        6.5211721982
  C        16.8109275900        9.4709727788        7.8396247151
  C        18.2875015981        9.2636706964        7.9067841221
  C        19.0654979974        9.4501122949        6.7861016950
  C        18.4244547247        9.7081968399        5.5641406274
  C        15.9206639412        9.4199862331        8.9273543266
  C        14.5086354031        9.6787875987        8.8083258328
  C        13.9623943909       10.3739322393        7.5764605896
  C        14.6709365988        9.8460127732        6.3139018856
  C        13.6802067221        9.2002958051        9.8298922274
  C        12.1760487524        9.1540789700        9.7972102359
  C        11.6624936491       10.2088633804        8.8290121927
  C        12.4241290243       10.1922573997        7.5050375107
  C        11.7211019068        7.6340971244        9.4721604780
  C        10.5813276755        7.5262963151        8.5934775195
  C         9.7351428806        8.6107631928        8.2656536816
  C        10.0926239816       10.0245529630        8.6375151018
  N         9.3455134811       10.3099432789        9.9759654124
  C         9.1186974579       11.7570847414       10.2013131503
  O        11.6064162983        9.4862922894       11.0685767918
  O        12.2479012745        6.6704463578       10.0536373278
  C        10.1192690438        6.3043080350        7.9787609836
  O         9.1088635761        6.1733779114        7.1591205121
  O         8.5063147065        8.4072802803        7.9184491406
  O        14.2157358940        8.5574250834       10.8192280856
  O        14.2049886099        8.4458457955        6.3074266182
  O        16.4707869604        8.9384524696       10.0594641998
  O        18.8401627622        8.9188211143        9.0960458874
  N        10.7221454814        5.1828961536        8.3238132593
  C         8.0768490228        9.4855372258       10.2906380821
  H        16.6700857989       10.1842241444        4.4749712729
  H        19.0466960849        9.8457922081        4.6495130046
  H         9.6767465495       10.7985783086        7.8970539256
  H        14.6900795694        7.9822954880        5.5905879049
  H        14.1852275654       11.4019186384        7.6395629971
  H        12.0865989728       10.9590177385        6.8193151263
  H        12.1016488438        9.2174312001        7.0229730342
  H        18.1277039795        8.7716159835        9.7587920876
  H        15.4282506968        8.7521990068       10.6712764303
  H         8.2577226362        8.4990224583       10.7263061782
  H         7.4679794849        9.9659102447       11.0659543728
  H         7.4879104450        9.2535475902        9.3837410974
  H         9.9851801326       12.2926389351        9.8492518174
  H         8.2401328220       12.1321405120        9.6481805938
  H         8.9026787335       11.8580662361       11.2474537694
  H        10.4343224974        4.3172868818        7.9320960491
  H        11.5359708446        5.2805925499        8.9570569209
  H        12.0235298914        8.8361989243       11.6629962714
  H        11.7201233882       11.1946403725        9.2728393890
  C        14.2326785666       10.6272796053        5.1084320554
  H        20.1390113006        9.3518040440        6.8118471705
  H         8.4694417740        6.9788940657        7.4038001299
  H        14.5432087029       10.0605920044        4.2294677009
  H        13.1894625423       10.6733597286        5.0272414697
  H        14.7021830719       11.5201026578        5.1050963489
  H        10.0727851395       10.0083181195       10.6759097265
      57
 i =     1683, time =      841.500, E =      -287.9721863158
  C        17.0544738709        9.8611583007        5.4539681463
  C        16.2036674331        9.7407681737        6.5240936765
  C        16.8126887656        9.4731008521        7.8387335304
  C        18.2877545289        9.2662233804        7.9085262591
  C        19.0633384998        9.4476146529        6.7867538932
  C        18.4260375340        9.7067327055        5.5633514805
  C        15.9213916726        9.4213448214        8.9239673193
  C        14.5090195438        9.6792365532        8.8084961005
  C        13.9644951364       10.3733726695        7.5720383662
  C        14.6694853760        9.8444618262        6.3123644714
  C        13.6814204303        9.1984828146        9.8271862110
  C        12.1744842428        9.1495850279        9.7980406312
  C        11.6600721659       10.2069606348        8.8290054145
  C        12.4235876753       10.1944489220        7.5054164791
  C        11.7194874314        7.6289756962        9.4722691693
  C        10.5755255135        7.5263903484        8.5972326882
  C         9.7336855992        8.6168958772        8.2672370657
  C        10.0941199340       10.0233842213        8.6397404661
  N         9.3451158750       10.3086937992        9.9797133429
  C         9.1221637247       11.7567165403       10.2041198086
  O        11.6045204212        9.4856411487       11.0665721934
  O        12.2472012796        6.6717401499       10.0498015792
  C        10.1211617234        6.3046915629        7.9824217169
  O         9.1119938383        6.1736012244        7.1574339527
  O         8.5076036966        8.4078218420        7.9148078634
  O        14.2154253349        8.5585542604       10.8177199019
  O        14.2066341767        8.4458771499        6.3029267027
  O        16.4728393487        8.9407182126       10.0564594547
  O        18.8407192669        8.9198360909        9.0975260467
  N        10.7221160476        5.1790672805        8.3244561333
  C         8.0729116688        9.4883998497       10.2934360762
  H        16.6778103108       10.1743670580        4.4715059907
  H        19.0348282216        9.8470130032        4.6582491920
  H         9.6827382603       10.7932205068        7.9027472550
  H        14.6807987718        7.9841547908        5.5940358495
  H        14.1838245996       11.4033003850        7.6401998502
  H        12.0838703529       10.9630801426        6.8340833390
  H        12.1010451215        9.2278455605        7.0088782225
  H        18.1264316352        8.7744085054        9.7405822330
  H        15.4297439385        8.7583533243       10.6802718078
  H         8.2470687138        8.4972611073       10.7343501050
  H         7.4608222871        9.9614310234       11.0615674021
  H         7.4761269965        9.2589012050        9.3809497333
  H         9.9914777478       12.2828690678        9.8552193017
  H         8.2386672900       12.1427988673        9.6536627969
  H         8.9022196198       11.8556877275       11.2533617158
  H        10.4395882849        4.3302100939        7.9276381859
  H        11.5215714639        5.2707492784        8.9513277965
  H        12.0240680254        8.8330946665       11.6713044465
  H        11.7112029797       11.1924015779        9.2846819713
  C        14.2358820751       10.6297231386        5.1080638908
  H        20.1208035854        9.3565505867        6.8078529845
  H         8.4704970592        6.9785826848        7.4060762232
  H        14.5326894444       10.0507568717        4.2226245311
  H        13.1957690274       10.6747720501        5.0199578799
  H        14.7078890058       11.5324374678        5.1037629559
  H        10.0729489906       10.0143595005       10.6707395887
      57
 i =     1684, time =      842.000, E =      -287.9725655654
  C        17.0547985264        9.8561968784        5.4546164047
  C        16.2046331003        9.7446634604        6.5272683650
  C        16.8145389742        9.4753362715        7.8372429159
  C        18.2874961914        9.2687576562        7.9106054044
  C        19.0610552515        9.4451476899        6.7871178183
  C        18.4278372404        9.7053179369        5.5626083687
  C        15.9222154569        9.4224688729        8.9208956770
  C        14.5094128136        9.6797419110        8.8086463232
  C        13.9665173360       10.3724513007        7.5678457168
  C        14.6680810558        9.8426627489        6.3111351788
  C        13.6828465752        9.1965481454        9.8244604888
  C        12.1729712946        9.1451031568        9.7986562152
  C        11.6573821833       10.2051168749        8.8289817688
  C        12.4229460066       10.1963584834        7.5056288023
  C        11.7178686349        7.6240686434        9.4723540612
  C        10.5696489375        7.5265683719        8.6007247033
  C         9.7319306404        8.6228994721        8.2688726438
  C        10.0956258686       10.0223849196        8.6417951641
  N         9.3446135622       10.3073280769        9.9834819837
  C         9.1253736815       11.7563490720       10.2067758302
  O        11.6027658664        9.4848709807       11.0647050109
  O        12.2465169453        6.6730486158       10.0459562793
  C        10.1231089784        6.3048477575        7.9862309435
  O         9.1149845702        6.1739076063        7.1558012525
  O         8.5090147401        8.4084834061        7.9110708997
  O        14.2151531473        8.5597235768       10.8163977399
  O        14.2082344766        8.4459272785        6.2983363231
  O        16.4745806227        8.9430376407       10.0534747758
  O        18.8414390734        8.9208835084        9.0988016083
  N        10.7222467332        5.1754745343        8.3251649001
  C         8.0688909039        9.4911439717       10.2961567346
  H        16.6854293426       10.1637991210        4.4687686865
  H        19.0227603023        9.8480105961        4.6678278400
  H         9.6896464308       10.7851836329        7.9099463136
  H        14.6718027032        7.9858033594        5.5972213780
  H        14.1831032190       11.4086447053        7.6411667861
  H        12.0795858056       10.9686116248        6.8481860630
  H        12.1026371440        9.2400597469        6.9954903308
  H        18.1233267459        8.7771780950        9.7237305143
  H        15.4313070435        8.7633312959       10.6890628466
  H         8.2386746235        8.4957063727       10.7418266343
  H         7.4540750678        9.9587910857       11.0570061578
  H         7.4654646220        9.2659716459        9.3793434343
  H         9.9990630334       12.2744073147        9.8616413821
  H         8.2380232217       12.1522987606        9.6590982894
  H         8.9023028117       11.8544502333       11.2607299437
  H        10.4436790959        4.3390971624        7.9214593293
  H        11.5079737814        5.2605207919        8.9463070167
  H        12.0242258753        8.8307022782       11.6804227861
  H        11.7038730122       11.1908214456        9.2975286419
  C        14.2391987255       10.6314539276        5.1075584676
  H        20.1048894885        9.3608546144        6.8045473946
  H         8.4736563155        6.9784492346        7.4072904742
  H        14.5227256315       10.0416132764        4.2153693316
  H        13.1975878124       10.6771031348        5.0129804807
  H        14.7163099247       11.5516714155        5.1019559829
  H        10.0730553616       10.0199584376       10.6662345722
      57
 i =     1685, time =      842.500, E =      -287.9729110435
  C        17.0550520062        9.8513015589        5.4550067989
  C        16.2056709086        9.7486446157        6.5306980023
  C        16.8164927207        9.4777089996        7.8351559016
  C        18.2867407052        9.2713011931        7.9130176589
  C        19.0585252187        9.4426987654        6.7871944995
  C        18.4297885679        9.7039204931        5.5619906733
  C        15.9231376473        9.4233711212        8.9181250823
  C        14.5098280963        9.6803146979        8.8087496447
  C        13.9684713342       10.3712053792        7.5638638736
  C        14.6667304518        9.8406105647        6.3101924834
  C        13.6844751892        9.1944722098        9.8216892932
  C        12.1715025019        9.1405907667        9.7990488638
  C        11.6544147465       10.2033168228        8.8289754063
  C        12.4222098817       10.1980139033        7.5056975141
  C        11.7161976236        7.6193838117        9.4723911756
  C        10.5636545317        7.5268420583        8.6039890403
  C         9.7298593587        8.6287775533        8.2705818050
  C        10.0971603504       10.0215289021        8.6437288314
  N         9.3439666264       10.3058535612        9.9872852205
  C         9.1283280383       11.7559874974       10.2093457999
  O        11.6011565347        9.4839379787       11.0629944249
  O        12.2458621531        6.6743392774       10.0420812390
  C        10.1250921192        6.3047698530        7.9902291829
  O         9.1178948901        6.1743055272        7.1542059911
  O         8.5105565128        8.4092847737        7.9071977441
  O        14.2149292649        8.5609428044       10.8152548946
  O        14.2097532745        8.4460338931        6.2936798835
  O        16.4760287853        8.9454398736       10.0504764414
  O        18.8423645840        8.9219882440        9.0998455070
  N        10.7224773657        5.1721540088        8.3259219676
  C         8.0647450747        9.4937482316       10.2987893266
  H        16.6928819859       10.1524391531        4.4667004126
  H        19.0111304710        9.8489120371        4.6773620727
  H         9.6972886618       10.7748322611        7.9183769895
  H        14.6636928709        7.9866489270        5.5991494435
  H        14.1830012488       11.4174356455        7.6423742314
  H        12.0736555122       10.9760110771        6.8614865515
  H        12.1062992048        9.2539812103        6.9827113176
  H        18.1176973500        8.7797405427        9.7089568584
  H        15.4329088779        8.7671924183       10.6975160021
  H         8.2323710811        8.4946507427       10.7486015652
  H         7.4474704226        9.9582740563       11.0525971627
  H         7.4561277061        9.2748239892        9.3792080584
  H        10.0080937604       12.2672756252        9.8685495117
  H         8.2385184899       12.1605846048        9.6646571550
  H         8.9030519082       11.8542953555       11.2692391889
  H        10.4463070768        4.3430163878        7.9129609121
  H        11.4961839928        5.2498401802        8.9428042352
  H        12.0236658055        8.8295622589       11.6898310119
  H        11.6981082381       11.1895346283        9.3112331967
  C        14.2427215371       10.6326101292        5.1068652593
  H        20.0924867665        9.3646258096        6.8019771375
  H         8.4789610396        6.9784665468        7.4074079820
  H        14.5132691095       10.0334438190        4.2080595592
  H        13.1950901284       10.6804387482        5.0063495410
  H        14.7266685916       11.5761158472        5.0996109359
  H        10.0733940232       10.0249238948       10.6627963130
      57
 i =     1686, time =      843.000, E =      -287.9734876605
  C        17.0552451163        9.8465361181        5.4551488648
  C        16.2067676442        9.7526475645        6.5342952600
  C        16.8185134615        9.4801899296        7.8325315674
  C        18.2855218138        9.2738190317        7.9156957258
  C        19.0557103338        9.4403126559        6.7869871234
  C        18.4317745836        9.7025423092        5.5615973995
  C        15.9241388522        9.4240420826        8.9157049688
  C        14.5102690251        9.6809511013        8.8087782226
  C        13.9703220199       10.3697271340        7.5601770419
  C        14.6654750389        9.8383513147        6.3095390945
  C        13.6862567803        9.1922861238        9.8189156886
  C        12.1701072899        9.1361161863        9.7992003931
  C        11.6512347930       10.2015921532        8.8290225303
  C        12.4214007448       10.1994218849        7.5056383253
  C        11.7144650449        7.6150495357        9.4723530810
  C        10.5576481494        7.5272157463        8.6069813114
  C         9.7275042752        8.6343872174        8.2723434563
  C        10.0987092444       10.0208011476        8.6455541798
  N         9.3431546668       10.3043137489        9.9910451691
  C         9.1309691705       11.7556499744       10.2118355850
  O        11.5997326257        9.4828277666       11.0614974792
  O        12.2452675490        6.6755459171       10.0382529676
  C        10.1270450662        6.3044533543        7.9943558356
  O         9.1207123079        6.1747912124        7.1526723140
  O         8.5122002425        8.4102266998        7.9032425658
  O        14.2147699810        8.5621915670       10.8143154202
  O        14.2111212832        8.4462289400        6.2890946609
  O        16.4771658475        8.9478941535       10.0475072010
  O        18.8434992856        8.9231439900        9.1006197292
  N        10.7227337518        5.1691755715        8.3266735952
  C         8.0605407191        9.4961362295       10.3012698274
  H        16.6999014157       10.1405029749        4.4652345643
  H        19.0009058481        9.8498403599        4.6856559689
  H         9.7052271541       10.7629147054        7.9274363152
  H        14.6572071416        7.9861267493        5.5988580112
  H        14.1834096475       11.4286653218        7.6436777946
  H        12.0662031539       10.9853503538        6.8736461887
  H        12.1117767337        9.2690681464        6.9706930062
  H        18.1092273922        8.7819045192        9.6971023865
  H        15.4344549097        8.7698951095       10.7052991345
  H         8.2281423897        8.4943881919       10.7543909389
  H         7.4409418198        9.9601309036       11.0487328876
  H         7.4484676085        9.2852714931        9.3807140938
  H        10.0183820535       12.2615992589        9.8758458884
  H         8.2403797434       12.1674299013        9.6703218808
  H         8.9045787164       11.8551617795       11.2782954215
  H        10.4473315153        4.3415913481        7.9020423691
  H        11.4874337738        5.2389010047        8.9416835507
  H        12.0221299578        8.8301392053       11.6988608655
  H        11.6940263607       11.1881782883        9.3252838887
  C        14.2464331562       10.6333271324        5.1059505476
  H        20.0848494429        9.3677118610        6.8002456023
  H         8.4862715267        6.9786457568        7.4063906403
  H        14.5045190729       10.0267019154        4.2011796130
  H        13.1889127082       10.6847630635        5.0003001229
  H        14.7377915366       11.6031997882        5.0967412864
  H        10.0742101494       10.0289616030       10.6608629698
      57
 i =     1687, time =      843.500, E =      -287.9745467311
  C        17.0553939460        9.8418528686        5.4550666438
  C        16.2079342585        9.7566991576        6.5380460648
  C        16.8206058893        9.4828031808        7.8293879434
  C        18.2838581626        9.2763339617        7.9186243054
  C        19.0525549558        9.4379743481        6.7865055491
  C        18.4337260891        9.7011544507        5.5615071043
  C        15.9252216426        9.4244938320        8.9136155431
  C        14.5107493406        9.6816594800        8.8087085226
  C        13.9720799220       10.3680950575        7.5567816437
  C        14.6643264092        9.8358851936        6.3091559398
  C        13.6881796631        9.1899734850        9.8161200765
  C        12.1687817299        9.1316448335        9.7991019942
  C        11.6478411646       10.1999331788        8.8291590740
  C        12.4205197334       10.2006487021        7.5054626082
  C        11.7126224495        7.6110889882        9.4722122198
  C        10.5515996886        7.5276992031        8.6097330391
  C         9.7248524764        8.6397202453        8.2741744657
  C        10.1002977039       10.0201573348        8.6473384755
  N         9.3421495634       10.3027173377        9.9947751591
  C         9.1333241398       11.7553493457       10.2143112715
  O        11.5984927647        9.4815133481       11.0602253228
  O        12.2447486887        6.6766312766       10.0344592895
  C        10.1289492155        6.3038921542        7.9986388344
  O         9.1234908331        6.1753672032        7.1511885800
  O         8.5139520908        8.4113281292        7.8991709744
  O        14.2146871781        8.5634772354       10.8135784565
  O        14.2123164149        8.4465365706        6.2845968862
  O        16.4780073969        8.9504234573       10.0445438752
  O        18.8448437303        8.9243641663        9.1011298949
  N        10.7229495641        5.1664798123        8.3273713085
  C         8.0562538212        9.4983039607       10.3036082660
  H        16.7063750864       10.1279620367        4.4642040695
  H        18.9927485254        9.8509395505        4.6917713789
  H         9.7131366614       10.7500664417        7.9365979767
  H        14.6527245800        7.9838563671        5.5956826323
  H        14.1841920615       11.4413670864        7.6449436963
  H        12.0572998831       10.9966931570        6.8847679943
  H        12.1188570749        9.2849979423        6.9592260629
  H        18.0978348382        8.7836179679        9.6883391053
  H        15.4358626580        8.7714833194       10.7122901620
  H         8.2258232248        8.4951415650       10.7590960213
  H         7.4343354204        9.9645283085       11.0456307357
  H         7.4425298245        9.2972924119        9.3839008822
  H        10.0298181721       12.2572661521        9.8836278581
  H         8.2437521572       12.1728404130        9.6761468531
  H         8.9070055743       11.8569782398       11.2874777807
  H        10.4469133436        4.3352811853        7.8887749211
  H        11.4824280951        5.2276384741        8.9435436569
  H        12.0194325922        8.8327359896       11.7071768265
  H        11.6916076664       11.1863668778        9.3394720885
  C        14.2503655482       10.6337672053        5.1047675043
  H        20.0824756809        9.3700889125        6.7993879655
  H         8.4955114666        6.9790378637        7.4042077727
  H        14.4964704884       10.0216045113        4.1949771675
  H        13.1799550060       10.6901113853        4.9949397372
  H        14.7487779887       11.6309619290        5.0933272631
  H        10.0756828092       10.0319265173       10.6607059247
      57
 i =     1688, time =      844.000, E =      -287.9759948440
  C        17.0555105150        9.8372815736        5.4547890567
  C        16.2091628646        9.7607602656        6.5418706365
  C        16.8227376853        9.4855297112        7.8257994086
  C        18.2817957377        9.2788271598        7.9217391495
  C        19.0491035907        9.4357031945        6.7857717282
  C        18.4355532378        9.6997536592        5.5617821701
  C        15.9263720489        9.4247316878        8.9118658760
  C        14.5112752416        9.6824357807        8.8085201155
  C        13.9737258745       10.3664181795        7.5537324084
  C        14.6633159878        9.8332531530        6.3090304349
  C        13.6902018727        9.1875552498        9.8133288219
  C        12.1675440266        9.1272151231        9.7987457606
  C        11.6442891992       10.1983550620        8.8294174564
  C        12.4195781049       10.2017603185        7.5051792002
  C        11.7106509998        7.6075912880        9.4719429556
  C        10.5455782560        7.5282933740        8.6122317653
  C         9.7219352870        8.6446816887        8.2760614146
  C        10.1019278948       10.0195565437        8.6491282215
  N         9.3409485881       10.3010968472        9.9984340116
  C         9.1353979277       11.7551047648       10.2167976121
  O        11.5974512130        9.4799979486       11.0592026777
  O        12.2443295411        6.6775408462       10.0307493855
  C        10.1307572835        6.3030890977        8.0030335095
  O         9.1262385949        6.1760239972        7.1497684504
  O         8.5157896093        8.4125903992        7.8950140352
  O        14.2146950127        8.5647863861       10.8130572306
  O        14.2133142898        8.4469597921        6.2802508724
  O        16.4785550377        8.9530080844       10.0416136463
  O        18.8463514047        8.9256369470        9.1013934595
  N        10.7230717211        5.1640083507        8.3279550603
  C         8.0519321926        9.5002264979       10.3057912483
  H        16.7120745338       10.1150002117        4.4634200738
  H        18.9873289591        9.8523118753        4.6948434458
  H         9.7205161257       10.7372245552        7.9450952710
  H        14.6504494560        7.9797489869        5.5893910372
  H        14.1851994206       11.4543336426        7.6460111005
  H        12.0472394856       11.0097463623        6.8948940781
  H        12.1271823265        9.3011110567        6.9482249423
  H        18.0840049568        8.7848846588        9.6826604894
  H        15.4370023179        8.7719678756       10.7182720319
  H         8.2252883428        8.4970635233       10.7625754080
  H         7.4276879179        9.9714817844       11.0434646680
  H         7.4383678170        9.3106397749        9.3886332705
  H        10.0419958859       12.2541756747        9.8918962513
  H         8.2486340082       12.1767754801        9.6820362385
  H         8.9104017990       11.8596437593       11.2962349491
  H        10.4454126494        4.3252481429        7.8737718718
  H        11.4815511509        5.2161523282        8.9486458260
  H        12.0155198250        8.8374720408       11.7144423972
  H        11.6908700288       11.1837773136        9.3533639911
  C        14.2544587870       10.6340686524        5.1032927799
  H        20.0853352817        9.3717347395        6.7994463089
  H         8.5064050861        6.9797280001        7.4008659483
  H        14.4892618810       10.0183986573        4.1897262743
  H        13.1694379962       10.6964094610        4.9904773514
  H        14.7586905719       11.6572530473        5.0894196156
  H        10.0778643640       10.0336684530       10.6624880417
      57
 i =     1689, time =      844.500, E =      -287.9774008758
  C        17.0556070038        9.8327720162        5.4543452256
  C        16.2104657067        9.7648624922        6.5457501585
  C        16.8249102377        9.4883957037        7.8217901101
  C        18.2793511168        9.2813227704        7.9250272450
  C        19.0453935629        9.4334746837        6.7848034773
  C        18.4372185659        9.6983177250        5.5624542404
  C        15.9275960578        9.4247692916        8.9104239809
  C        14.5118614113        9.6832874558        8.8081933359
  C        13.9752689965       10.3647730632        7.5510272226
  C        14.6624563181        9.8304533693        6.3091436759
  C        13.6923163669        9.1850116329        9.8105196946
  C        12.1663897520        9.1227876367        9.7981212730
  C        11.6405763457       10.1968404386        8.8298300505
  C        12.4185674016       10.2028596858        7.5047900780
  C        11.7084997853        7.6045773060        9.4715175955
  C        10.5395480111        7.5290065312        8.6145138481
  C         9.7187386774        8.6492698686        8.2780220333
  C        10.1036301066       10.0189436671        8.6510056648
  N         9.3395416573       10.2994542485       10.0020530060
  C         9.1372511728       11.7549296439       10.2193602316
  O        11.5965963046        9.4782704844       11.0584245598
  O        12.2440250721        6.6782401564       10.0271057855
  C        10.1324577553        6.3020361423        8.0075675761
  O         9.1290112330        6.1767594773        7.1484007177
  O         8.5177205323        8.4140344776        7.8907308931
  O        14.2148072843        8.5661282095       10.8127535694
  O        14.2141296290        8.4474879354        6.2760127957
  O        16.4788243810        8.9556716528       10.0386933692
  O        18.8479778900        8.9269675050        9.1014510371
  N        10.7230795127        5.1616306628        8.3283898720
  C         8.0475496901        9.5019320524       10.3078608976
  H        16.7168798391       10.1015853208        4.4626531387
  H        18.9849705431        9.8540290710        4.6944192017
  H         9.7269802182       10.7251439116        7.9522743197
  H        14.6502340302        7.9739725548        5.5801300899
  H        14.1863133591       11.4666381079        7.6467444289
  H        12.0362252693       11.0242673102        6.9043496039
  H        12.1364985220        9.3169732720        6.9373524989
  H        18.0683484903        8.7858079015        9.6796556530
  H        15.4377456531        8.7713791134       10.7231703627
  H         8.2263777768        8.5002543474       10.7648056388
  H         7.4210135770        9.9809990908       11.0422518461
  H         7.4358459433        9.3252515412        9.3947137599
  H        10.0546252482       12.2521109461        9.9008058806
  H         8.2549917343       12.1793302003        9.6879410583
  H         8.9148595211       11.8630927805       11.3042249510
  H        10.4432905717        4.3128954515        7.8576343133
  H        11.4846150521        5.2043328709        8.9569002770
  H        12.0103785250        8.8443719677       11.7206089094
  H        11.6917883051       11.1801069852        9.3667899942
  C        14.2587020459       10.6343544695        5.1014885084
  H        20.0928051802        9.3727001692        6.8004406341
  H         8.5187929477        6.9808529743        7.3963357731
  H        14.4829043102       10.0171867955        4.1855141991
  H        13.1584669800       10.7036569725        4.9870297736
  H        14.7669611333       11.6807387793        5.0850190186
  H        10.0807131515       10.0341358348       10.6662456641
      57
 i =     1690, time =      845.000, E =      -287.9781940937
  C        17.0556915512        9.8283208275        5.4537679553
  C        16.2118417697        9.7689970716        6.5496229707
  C        16.8271012914        9.4913992419        7.8174270786
  C        18.2765634099        9.2838193664        7.9284438818
  C        19.0415357170        9.4312843722        6.7836323680
  C        18.4386903745        9.6968452998        5.5635127555
  C        15.9288887168        9.4246197383        8.9092688576
  C        14.5125167520        9.6842128395        8.8077132728
  C        13.9766998426       10.3632439683        7.5486933899
  C        14.6617700521        9.8275115805        6.3094765743
  C        13.6944967723        9.1823471867        9.8076981942
  C        12.1653267302        9.1183668179        9.7972224734
  C        11.6367377922       10.1953825715        8.8304226030
  C        12.4174849098       10.2040486036        7.5042987700
  C        11.7061395658        7.6020986099        9.4709135476
  C        10.5335330090        7.5298388522        8.6165933715
  C         9.7152804265        8.6534366393        8.2800546801
  C        10.1054150950       10.0182725705        8.6530338964
  N         9.3379420286       10.2978049023       10.0056350349
  C         9.1389378496       11.7548371652       10.2220371582
  O        11.5959212100        9.4763447602       11.0578865412
  O        12.2438528372        6.6786892546       10.0235450170
  C        10.1340242061        6.3007337590        8.0122217859
  O         9.1318363700        6.1775618830        7.1470892285
  O         8.5197330960        8.4156683261        7.8863210951
  O        14.2150381688        8.5674990081       10.8126748632
  O        14.2147837724        8.4480879909        6.2718542428
  O        16.4788269117        8.9584143335       10.0357906465
  O        18.8496494163        8.9283456035        9.1013493848
  N        10.7229843804        5.1592325534        8.3286572068
  C         8.0431237017        9.5034467437       10.3098524770
  H        16.7206231779       10.0878139599        4.4616772638
  H        18.9857749941        9.8560776139        4.6904327332
  H         9.7320900720       10.7146718127        7.9574254001
  H        14.6517046121        7.9670150205        5.5685149792
  H        14.1874307964       11.4773424889        7.6470097466
  H        12.0246125977       11.0397668379        6.9134146452
  H        12.1464548432        9.3319725339        6.9263462590
  H        18.0518273887        8.7865248307        9.6788109242
  H        15.4379334922        8.7697411948       10.7268804266
  H         8.2289324276        8.5047161943       10.7657742238
  H         7.4144835810        9.9929181968       11.0419263885
  H         7.4347752142        9.3409045412        9.4017754209
  H        10.0672418940       12.2508565400        9.9104302190
  H         8.2626462069       12.1806112239        9.6937010815
  H         8.9204062995       11.8672338961       11.3110932698
  H        10.4410479547        4.2998305461        7.8412073002
  H        11.4909604378        5.1921916924        8.9677769795
  H        12.0041300269        8.8532607772       11.7257112852
  H        11.6943326859       11.1751488716        9.3794694858
  C        14.2630326568       10.6347226137        5.0993412391
  H        20.1037718270        9.3730426473        6.8023751405
  H         8.5323595418        6.9825835881        7.3906298354
  H        14.4774871975       10.0180332175        4.1823934224
  H        13.1481971181       10.7117692043        4.9847416881
  H        14.7731023431       11.7001612230        5.0801735127
  H        10.0840436925       10.0333126655       10.6718644477
      57
 i =     1691, time =      845.500, E =      -287.9780657325
  C        17.0557686659        9.8239514527        5.4530929704
  C        16.2132802405        9.7731313733        6.5534010855
  C        16.8292740000        9.4945192246        7.8128116222
  C        18.2734922656        9.2863004319        7.9319234433
  C        19.0376867959        9.4291386400        6.7823049338
  C        18.4399547351        9.6953512217        5.5648970883
  C        15.9302374797        9.4243002354        8.9083781713
  C        14.5132450282        9.6852028935        8.8070721095
  C        13.9779994603       10.3619106072        7.5467666968
  C        14.6612820546        9.8244724905        6.3100050285
  C        13.6967049242        9.1795828886        9.8048857787
  C        12.1643679360        9.1139822713        9.7960519049
  C        11.6328339723       10.1939771361        8.8312110622
  C        12.4163313978       10.2054226899        7.5037120632
  C        11.7035601920        7.6002099473        9.4701169645
  C        10.5275909499        7.5307823615        8.6184765087
  C         9.7116037551        8.6571170091        8.2821448487
  C        10.1072748164       10.0175122881        8.6552537366
  N         9.3361836551       10.2961710653       10.0091700143
  C         9.1405142051       11.7548359646       10.2248468942
  O        11.5954162161        9.4742565776       11.0575753820
  O        12.2438276240        6.6788529656       10.0200997086
  C        10.1354255356        6.2991922164        8.0169464738
  O         9.1347236132        6.1784115009        7.1458458739
  O         8.5218015084        8.4174886069        7.8818093496
  O        14.2153998630        8.5688871866       10.8128269666
  O        14.2153063079        8.4487104265        6.2677506213
  O        16.4785775175        8.9612154372       10.0329306914
  O        18.8512771373        8.9297519451        9.1011386772
  N        10.7228279579        5.1567198141        8.3287618195
  C         8.0386981103        9.5048056714       10.3118028219
  H        16.7231418216       10.0738583294        4.4602923884
  H        18.9895321712        9.8583509593        4.6833047518
  H         9.7354600378       10.7065664546        7.9599501511
  H        14.6543043323        7.9596048325        5.5555206585
  H        14.1884722497       11.4856178930        7.6466936956
  H        12.0128546189       11.0555959710        6.9223347654
  H        12.1566429628        9.3454525764        6.9150047813
  H        18.0355734395        8.7871885581        9.6795518206
  H        15.4373936288        8.7670957038       10.7293169073
  H         8.2327643481        8.5103331058       10.7655190621
  H         7.4083813017       10.0068978397       11.0423293370
  H         7.4348739063        9.3572576653        9.4092939968
  H        10.0792960279       12.2501890780        9.9207684569
  H         8.2712751771       12.1807761221        9.6990765773
  H         8.9269950656       11.8719496345       11.3165470399
  H        10.4391544774        4.2876326889        7.8254047783
  H        11.4995152219        5.1798390923        8.9803703551
  H        11.9970336073        8.8637508247       11.7299218058
  H        11.6984339077       11.1688138132        9.3910918665
  C        14.2673593884       10.6352483951        5.0968637489
  H        20.1167625112        9.3728317128        6.8052179211
  H         8.5466667171        6.9851121578        7.3838108563
  H        14.4731291320       10.0209086688        4.1803354177
  H        13.1397058562       10.7205914553        4.9837355732
  H        14.7767695473       11.7145018707        5.0749673515
  H        10.0875445437       10.0312446143       10.6790675715
      57
 i =     1692, time =      846.000, E =      -287.9771933106
  C        17.0558393664        9.8196958783        5.4523547667
  C        16.2147650814        9.7772255303        6.5569886703
  C        16.8313871338        9.4977261998        7.8080622204
  C        18.2702088091        9.2887446475        7.9353930062
  C        19.0340143992        9.4270465220        6.7808788191
  C        18.4410198688        9.6938597839        5.5665046511
  C        15.9316266019        9.4238330016        8.9077222682
  C        14.5140461276        9.6862441187        8.8062694039
  C        13.9791470609       10.3608369809        7.5452762919
  C        14.6610136901        9.8213884148        6.3106997161
  C        13.6988998538        9.1767465611        9.8021081888
  C        12.1635260368        9.1096704182        9.7946202739
  C        11.6289351266       10.1926159912        8.8322009705
  C        12.4151080400       10.2070631485        7.5030386322
  C        11.7007652939        7.5989503459        9.4691238127
  C        10.5217879095        7.5318227012        8.6201715436
  C         9.7077655443        8.6602521999        8.2842731479
  C        10.1091844232       10.0166536058        8.6576807347
  N         9.3343135260       10.2945754926       10.0126480125
  C         9.1420414760       11.7549275838       10.2277965524
  O        11.5950647744        9.4720565399       11.0574648265
  O        12.2439579954        6.6787078580       10.0168025914
  C        10.1366345232        6.2974288814        8.0216801667
  O         9.1376735745        6.1792842533        7.1446848964
  O         8.5238932022        8.4194851800        7.8772286541
  O        14.2159015634        8.5702786131       10.8132109241
  O        14.2157316893        8.4492996062        6.2636754732
  O        16.4780969015        8.9640481569       10.0301441784
  O        18.8527735126        8.9311651109        9.1008671115
  N        10.7226710489        5.1540205244        8.3287293408
  C         8.0343256454        9.5060576523       10.3137537761
  H        16.7243179344       10.0599054678        4.4583517508
  H        18.9957417131        9.8606670109        4.6738823686
  H         9.7368543958       10.7013217791        7.9595162262
  H        14.6574011909        7.9525611321        5.5422668762
  H        14.1893890751       11.4908462058        7.6457167216
  H        12.0014258892       11.0710655569        6.9313176823
  H        12.1666614202        9.3568588315        6.9031923555
  H        18.0206776863        8.7879457925        9.6813170644
  H        15.4359569017        8.7635060605       10.7304446285
  H         8.2376580813        8.5168788701       10.7641430662
  H         7.4030427024       10.0224646860       11.0432288183
  H         7.4357711376        9.3739226821        9.4166448295
  H        10.0902548318       12.2498878868        9.9317629457
  H         8.2804544713       12.1800408303        9.7037887829
  H         8.9345138440       11.8771104487       11.3204119162
  H        10.4379893291        4.2776391190        7.8110444428
  H        11.5089965457        5.1674491513        8.9935817163
  H        11.9894606683        8.8752794041       11.7335712948
  H        11.7039781124       11.1611323918        9.4013914468
  C        14.2715864785       10.6359855677        5.0940907327
  H        20.1301891950        9.3721440891        6.8088982291
  H         8.5612268314        6.9886354126        7.3759778927
  H        14.4699413296       10.0256722221        4.1792077564
  H        13.1338726055       10.7299306227        4.9840813663
  H        14.7777954022       11.7230934717        5.0695025141
  H        10.0908284215       10.0280380726       10.6874551197
      57
 i =     1693, time =      846.500, E =      -287.9761296095
  C        17.0559020403        9.8155513486        5.4515761673
  C        16.2162902610        9.7812744287        6.5603217001
  C        16.8334181329        9.5010154038        7.8032622620
  C        18.2667603407        9.2911511010        7.9388088462
  C        19.0306421930        9.4249991828        6.7794060637
  C        18.4419196788        9.6923870713        5.5682215440
  C        15.9330515033        9.4232396581        8.9072599072
  C        14.5149237871        9.6873293360        8.8053041565
  C        13.9801325155       10.3600582629        7.5442281997
  C        14.6609791387        9.8182866994        6.3115341345
  C        13.7010611796        9.1738436928        9.7993667366
  C        12.1628044964        9.1054303250        9.7929323501
  C        11.6250799027       10.1912741008        8.8333968452
  C        12.4138044485       10.2090428642        7.5022804738
  C        11.6977453755        7.5983278521        9.4679310684
  C        10.5161381875        7.5329494730        8.6217052896
  C         9.7037959762        8.6628231503        8.2864367334
  C        10.1111192232       10.0157055635        8.6603231726
  N         9.3323686060       10.2930256445       10.0160922431
  C         9.1435950142       11.7551071057       10.2309103627
  O        11.5948413202        9.4697847683       11.0575163863
  O        12.2442468538        6.6782424743       10.0136520325
  C        10.1376401471        6.2954506926        8.0263989144
  O         9.1407063269        6.1801621302        7.1436113139
  O         8.5259904618        8.4216615251        7.8725728696
  O        14.2165538835        8.5716708609       10.8138267287
  O        14.2160968532        8.4498080559        6.2595692176
  O        16.4774058791        8.9669096506       10.0274381134
  O        18.8540745461        8.9325772093        9.1005743070
  N        10.7225789207        5.1510640339        8.3285977463
  C         8.0300224767        9.5072731916       10.3157651228
  H        16.7241008220       10.0460062719        4.4557665427
  H        19.0037699230        9.8628190379        4.6631910116
  H         9.7362438792       10.6990380390        7.9561297351
  H        14.6604238815        7.9465977028        5.5297083605
  H        14.1901727106       11.4926956340        7.6440275369
  H        11.9906745744       11.0856615787        6.9405923840
  H        12.1762451045        9.3659214812        6.8907664644
  H        18.0079396003        8.7889266104        9.6836364258
  H        15.4334542878        8.7590214795       10.7302900943
  H         8.2434276312        8.5240951044       10.7617928836
  H         7.3987645730       10.0392047361       11.0443663020
  H         7.4370530666        9.3906533226        9.4232338044
  H        10.0997578599       12.2497523232        9.9434020197
  H         8.2897860671       12.1786545434        9.7075890588
  H         8.9428644468       11.8826318646       11.3226808259
  H        10.4378056589        4.2707529108        7.7986440250
  H        11.5182142388        5.1551301559        9.0064218275
  H        11.9817930445        8.8872692709       11.7371538916
  H        11.7108672085       11.1521783325        9.4102648677
  C        14.2756616230       10.6369741080        5.0910499869
  H        20.1426792166        9.3710481824        6.8133466979
  H         8.5756883609        6.9933658039        7.3671816723
  H        14.4679905725       10.0321256801        4.1787702278
  H        13.1312783742       10.7396590368        4.9857964019
  H        14.7761873839       11.7256929205        5.0638398960
  H        10.0935160551       10.0238130656       10.6966344339
      57
 i =     1694, time =      847.000, E =      -287.9755556768
  C        17.0559521049        9.8115211766        5.4507728528
  C        16.2178465389        9.7852691753        6.5633342402
  C        16.8353437020        9.5043781552        7.7985003292
  C        18.2631974579        9.2935164005        7.9421241676
  C        19.0276767678        9.4229904449        6.7779434328
  C        18.4426937954        9.6909521870        5.5699244585
  C        15.9345061500        9.4225434717        8.9069486390
  C        14.5158786500        9.6884485788        8.8041804953
  C        13.9809444426       10.3595933646        7.5436235518
  C        14.6611899254        9.8151973210        6.3124806705
  C        13.7031688861        9.1708829611        9.7966643685
  C        12.1622068490        9.1012645317        9.7909971928
  C        11.6213108179       10.1899233841        8.8347952905
  C        12.4124099155       10.2114080883        7.5014363410
  C        11.6945025924        7.5983370039        9.4665446826
  C        10.5106593439        7.5341477679        8.6231045845
  C         9.6997324362        8.6648158094        8.2886306454
  C        10.1130373963       10.0147021666        8.6631608227
  N         9.3303887929       10.2915296164       10.0195237957
  C         9.1452442408       11.7553640379       10.2342025321
  O        11.5947180760        9.4674868312       11.0576856076
  O        12.2446913548        6.6774561700       10.0106439137
  C        10.1384345156        6.2932674750        8.0310733234
  O         9.1438333009        6.1810270188        7.1426327863
  O         8.5280711590        8.4240182987        7.8678383385
  O        14.2173654134        8.5730603999       10.8146719446
  O        14.2164322013        8.4501955816        6.2553837418
  O        16.4765267389        8.9697931968       10.0248221075
  O        18.8551269036        8.9339812228        9.1002921518
  N        10.7226133789        5.1478057824        8.3284091596
  C         8.0258084816        9.5085271933       10.3178897790
  H        16.7224853581       10.0322022167        4.4525309790
  H        19.0129140883        9.8645836795        4.6523419103
  H         9.7337759483       10.6994981675        7.9501167608
  H        14.6628993863        7.9423159642        5.5186511525
  H        14.1908428576       11.4910386045        7.6416055800
  H        11.9809147240       11.0989316460        6.9503103920
  H        12.1851832596        9.3725619823        6.8777162194
  H        17.9979923520        8.7902314151        9.6861427534
  H        15.4297251124        8.7536998226       10.7289150558
  H         8.2498860726        8.5316552597       10.7586503733
  H         7.3958315301       10.0566635500       11.0454860975
  H         7.4383023042        9.4072052322        9.4284840896
  H        10.1075274972       12.2496201656        9.9556206658
  H         8.2988550920       12.1768775222        9.7102291039
  H         8.9519059076       11.8884339086       11.3234594698
  H        10.4387525253        4.2675523638        7.7885613376
  H        11.5261162061        5.1430277677        9.0179991298
  H        11.9744584575        8.8990835120       11.7412390655
  H        11.7189870483       11.1421210715        9.4176643731
  C        14.2795371224       10.6382359165        5.0877835790
  H        20.1530593870        9.3696018094        6.8184745995
  H         8.5897302376        6.9994838322        7.3574803351
  H        14.4673387232       10.0399994188        4.1787077278
  H        13.1322832909       10.7496390130        4.9888584657
  H        14.7720786678       11.7223227063        5.0580460831
  H        10.0952423151       10.0187080692       10.7061916654
      57
 i =     1695, time =      847.500, E =      -287.9760364211
  C        17.0559827185        9.8076025356        5.4499503712
  C        16.2194262117        9.7892087489        6.5659692200
  C        16.8371461878        9.5078118886        7.7938540846
  C        18.2595628171        9.2958418971        7.9452989940
  C        19.0251940880        9.4210111451        6.7765461575
  C        18.4433835719        9.6895706631        5.5714976932
  C        15.9359874872        9.4217668024        8.9067454656
  C        14.5169107475        9.6895924815        8.8029044055
  C        13.9815730920       10.3594430431        7.5434558948
  C        14.6616549500        9.8121435311        6.3135137124
  C        13.7052097807        9.1678675526        9.7939974470
  C        12.1617345855        9.0971668171        9.7888232518
  C        11.6176623296       10.1885296257        8.8363889926
  C        12.4109103837       10.2141823174        7.5004982813
  C        11.6910418614        7.5989580650        9.4649756419
  C        10.5053555579        7.5354015756        8.6244000362
  C         9.6956075265        8.6662279469        8.2908540323
  C        10.1148880853       10.0136945073        8.6661569695
  N         9.3284086882       10.2900922861       10.0229697828
  C         9.1470523608       11.7556841863       10.2376851976
  O        11.5946672492        9.4652024953       11.0579271034
  O        12.2452839927        6.6763572238       10.0077628433
  C        10.1390148331        6.2908863714        8.0356827768
  O         9.1470653746        6.1818650045        7.1417567321
  O         8.5301152256        8.4265600472        7.8630111797
  O        14.2183445455        8.5744466164       10.8157440729
  O        14.2167606569        8.4504332332        6.2510741796
  O        16.4754805925        8.9726971716       10.0223003362
  O        18.8558917655        8.9353751810        9.1000445588
  N        10.7228272622        5.1442184830        8.3282051236
  C         8.0216931201        9.5098981913       10.3201733503
  H        16.7195100133       10.0184861541        4.4487170676
  H        19.0225055385        9.8657515589        4.6423737681
  H         9.7297445494       10.7022181858        7.9420615228
  H        14.6644911844        7.9401478356        5.5096645179
  H        14.1914481894       11.4859500111        7.6384547149
  H        11.9723851930       11.1105480483        6.9605675251
  H        12.1933482574        9.3769233545        6.8641408724
  H        17.9912717917        8.7919331447        9.6885761802
  H        15.4246151473        8.7475939904       10.7264113269
  H         8.2568643873        8.5392069139       10.7549130816
  H         7.3944807753       10.0744189958       11.0463643761
  H         7.4391460408        9.4233922995        9.4319177262
  H        10.1134092506       12.2493738891        9.9683350084
  H         8.3072970467       12.1749549982        9.7114950351
  H         8.9614834224       11.8944592848       11.3229649426
  H        10.4408834186        4.2682841551        7.7809594023
  H        11.5318813524        5.1312734087        9.0276170944
  H        11.9678650663        8.9101297596       11.7464062127
  H        11.7282330718       11.1311907268        9.4236211988
  C        14.2831816075       10.6397765541        5.0843366227
  H        20.1604391898        9.3678478276        6.8241927516
  H         8.6031267205        7.0071253885        7.3469072737
  H        14.4680351348       10.0489864164        4.1786479253
  H        13.1370273462       10.7597563884        4.9932155191
  H        14.7657187994       11.7132724405        5.0521759549
  H        10.0956920162       10.0128569140       10.7157473771
      57
 i =     1696, time =      848.000, E =      -287.9778283982
  C        17.0559854437        9.8037818249        5.4491032122
  C        16.2210254966        9.7931044795        6.5681805388
  C        16.8388154990        9.5113252137        7.7893834497
  C        18.2558853596        9.2981365389        7.9483032705
  C        19.0232382646        9.4190470600        6.7752646670
  C        18.4440281492        9.6882513330        5.5728427737
  C        15.9374974086        9.4209292865        8.9066085195
  C        14.5180210982        9.6907539206        8.8014809369
  C        13.9820099448       10.3595916069        7.5437137987
  C        14.6623825789        9.8091379284        6.3146119224
  C        13.7071796476        9.1647909918        9.7913525750
  C        12.1613875738        9.0931174699        9.7864138031
  C        11.6141563989       10.1870513519        8.8381705592
  C        12.4092872278       10.2173732621        7.4994501514
  C        11.6873650638        7.6001624841        9.4632365089
  C        10.5002119264        7.5366958806        8.6256265507
  C         9.6914430663        8.6670671378        8.2931138616
  C        10.1166176565       10.0127414844        8.6692706299
  N         9.3264533543       10.2887142871       10.0264663546
  C         9.1490751699       11.7560522134       10.2413727673
  O        11.5946644896        9.4629580198       11.0582012742
  O        12.2460146072        6.6749590738       10.0049797537
  C        10.1393827496        6.2883071115        8.0402214573
  O         9.1504169127        6.1826687154        7.1409895486
  O         8.5321069920        8.4292996581        7.8580572142
  O        14.2195015852        8.5758334474       10.8170428038
  O        14.2170971164        8.4505035898        6.2465931962
  O        16.4742844488        8.9756278832       10.0198690904
  O        18.8563432161        8.9367636934        9.0998479644
  N        10.7232636648        5.1402855003        8.3280244625
  C         8.0176689801        9.5114666484       10.3226525740
  H        16.7152414566       10.0047903868        4.4444599317
  H        19.0319776422        9.8661419189        4.6341608292
  H         9.7245273033       10.7065563574        7.9326944790
  H        14.6650056001        7.9403497212        5.5030618188
  H        14.1920662470       11.4776781345        7.6345934875
  H        11.9652401110       11.1203256813        6.9714197730
  H        12.2006930143        9.3793394457        6.8502241234
  H        17.9880462410        8.7940834414        9.6907753719
  H        15.4179638382        8.7407386842       10.7228888133
  H         8.2642227131        8.5464062745       10.7507723803
  H         7.3948925587       10.0921259146       11.0468279874
  H         7.4392960824        9.4391095046        9.4332086503
  H        10.1173757535       12.2489429342        9.9814641206
  H         8.3148448197       12.1730918309        9.7112257134
  H         8.9714476248       11.9006832800       11.3215068688
  H        10.4441753617        4.2729066020        7.7758149167
  H        11.5349312411        5.1199561353        9.0347936322
  H        11.9623487245        8.9199434079       11.7531649454
  H        11.7385324113       11.1196485274        9.4282398325
  C        14.2865824564       10.6415856334        5.0807491551
  H        20.1642144864        9.3658104147        6.8304275537
  H         8.6157746065        7.0163775026        7.3354499115
  H        14.4701216868       10.0587777540        4.1781861501
  H        13.1454647564       10.7699375838        4.9988027829
  H        14.7574598096       11.6990719775        5.0462641728
  H        10.0946116991       10.0063696109       10.7249896593
      57
 i =     1697, time =      848.500, E =      -287.9807390073
  C        17.0559508038        9.8000778414        5.4482253160
  C        16.2226268256        9.7969354792        6.5699073298
  C        16.8403297130        9.5148986978        7.7851806327
  C        18.2522212255        9.3003908622        7.9510821610
  C        19.0218459485        9.4171014164        6.7741578609
  C        18.4446547956        9.6870104677        5.5738671561
  C        15.9390261841        9.4200567501        8.9065001832
  C        14.5191993322        9.6919150901        8.7999294241
  C        13.9822418572       10.3600059564        7.5443796078
  C        14.6633734561        9.8062168495        6.3157462677
  C        13.7090605503        9.1616718236        9.7887364098
  C        12.1611684902        9.0891294627        9.7837933254
  C        11.6108423544       10.1854573013        8.8401136049
  C        12.4075367441       10.2209413514        7.4982808205
  C        11.6835114033        7.6019025162        9.4613598768
  C        10.4952533005        7.5380020915        8.6268089520
  C         9.6872964164        8.6673387797        8.2953988378
  C        10.1181543892       10.0119125602        8.6724299442
  N         9.3245594553       10.2874082424       10.0300184250
  C         9.1513353506       11.7564492936       10.2452400491
  O        11.5946920552        9.4607871982       11.0584776168
  O        12.2468634070        6.6732941730       10.0022844108
  C        10.1395385934        6.2855510272        8.0446465896
  O         9.1538686722        6.1834291858        7.1403451090
  O         8.5340144041        8.4322277574        7.8529792124
  O        14.2208359785        8.5772134683       10.8185569230
  O        14.2174444001        8.4503996529        6.2419416051
  O        16.4729637447        8.9785671064       10.0175444204
  O        18.8564610903        8.9381420578        9.0997153398
  N        10.7239516120        5.1360442319        8.3279055616
  C         8.0137562297        9.5132942846       10.3253242520
  H        16.7098128834        9.9911483399        4.4399903594
  H        19.0407867484        9.8656043417        4.6284673624
  H         9.7185878074       10.7117669401        7.9228956852
  H        14.6643842362        7.9430033190        5.4989765135
  H        14.1927973770       11.4667290243        7.6300949093
  H        11.9596313938       11.1281124960        6.9827644530
  H        12.2071505342        9.3802581121        6.8363674920
  H        17.9884809044        8.7966923173        9.6926417792
  H        15.4096821158        8.7332262263       10.7185084164
  H         8.2717644601        8.5528647076       10.7464445843
  H         7.3971815901       10.1093326771       11.0467595752
  H         7.4385771634        9.4541543077        9.4322083663
  H        10.1194789289       12.2483089003        9.9947870215
  H         8.3212746454       12.1714550355        9.7093334012
  H         8.9815466673       11.9070438008       11.3194860579
  H        10.4484991950        4.2810544801        7.7729787205
  H        11.5348869672        5.1092395822        9.0391748855
  H        11.9581917146        8.9281409786       11.7617863214
  H        11.7497331596       11.1079030616        9.4316343300
  C        14.2897053183       10.6436119941        5.0770933301
  H        20.1640078360        9.3635178379        6.8370568876
  H         8.6275557927        7.0271612311        7.3231777153
  H        14.4736087291       10.0689752285        4.1769201558
  H        13.1572834536       10.7800373878        5.0054871738
  H        14.7478605280       11.6806727441        5.0403909279
  H        10.0918271017        9.9993991219       10.7335822282
      57
 i =     1698, time =      849.000, E =      -287.9841222820
  C        17.0558692780        9.7964827678        5.4472987546
  C        16.2242235947        9.8007080147        6.5711093728
  C        16.8416808021        9.5185386420        7.7813002954
  C        18.2485972574        9.3026120790        7.9536026019
  C        19.0210160940        9.4151651453        6.7732715396
  C        18.4452879192        9.6858509328        5.5745078451
  C        15.9405754800        9.4191682855        8.9063857828
  C        14.5204403643        9.6930653321        8.7982616854
  C        13.9822577462       10.3606373858        7.5454331398
  C        14.6646311834        9.8033941518        6.3168968726
  C        13.7108508742        9.1585066907        9.7861354374
  C        12.1610776149        9.0851867305        9.7809705757
  C        11.6077427718       10.1837054704        8.8422007420
  C        12.4056472091       10.2248522887        7.4969712012
  C        11.6795008975        7.6041303770        9.4593712523
  C        10.4904655791        7.5392981157        8.6279803864
  C         9.6831962931        8.6670593270        8.2977145613
  C        10.1194395399       10.0112659186        8.6755869810
  N         9.3227447595       10.2861778062       10.0336523600
  C         9.1538505675       11.7568601096       10.2492783870
  O        11.5947408489        9.4586940342       11.0587438259
  O        12.2478122733        6.6713919780        9.9996435272
  C        10.1394873443        6.2826213970        8.0489483773
  O         9.1574202950        6.1841488602        7.1398318362
  O         8.5358190325        8.4353536221        7.8477406768
  O        14.2223533691        8.5785889663       10.8202841830
  O        14.2177982022        8.4501260446        6.2370986419
  O        16.4715341648        8.9815166452       10.0153246775
  O        18.8562375999        8.9395172359        9.0996529587
  N        10.7249127330        5.1315267946        8.3278842555
  C         8.0099409362        9.5154442688       10.3281815710
  H        16.7033529074        9.9774920702        4.4355493457
  H        19.0485707313        9.8640298038        4.6257985838
  H         9.7123495641       10.7171497176        7.9134651507
  H        14.6627126543        7.9480160290        5.4972564808
  H        14.1937749189       11.4537431399        7.6250261536
  H        11.9555952034       11.1339459444        6.9945081930
  H        12.2127317186        9.3802255720        6.8229413036
  H        17.9925971907        8.7997622313        9.6941664713
  H        15.3996551884        8.7251016311       10.7134285175
  H         8.2793428683        8.5582914660       10.7420933373
  H         7.4013936290       10.1257678403       11.0461132788
  H         7.4369454125        9.4684645184        9.4289917675
  H        10.1199127915       12.2474985118       10.0081478483
  H         8.3265469041       12.1701317831        9.7058197811
  H         8.9915829634       11.9135349724       11.3173510606
  H        10.4536705649        4.2921097489        7.7720871964
  H        11.5316101141        5.0991784621        9.0406424270
  H        11.9555034420        8.9346166024       11.7723273819
  H        11.7617610341       11.0963151550        9.4339894825
  C        14.2925455193       10.6457850695        5.0734153024
  H        20.1597250587        9.3609721366        6.8440092706
  H         8.6385292169        7.0393662283        7.3100746483
  H        14.4784980783       10.0792645331        4.1744812752
  H        13.1720271862       10.7899974313        5.0131545410
  H        14.7375825190       11.6592832837        5.0345894288
  H        10.0872329808        9.9920402385       10.7413154457
      57
 i =     1699, time =      849.500, E =      -287.9869850856
  C        17.0557324424        9.7930083703        5.4463066387
  C        16.2258006254        9.8044070764        6.5717454231
  C        16.8428550313        9.5222327551        7.7778113871
  C        18.2450562798        9.3047957609        7.9558185480
  C        19.0207288046        9.4132415849        6.7726508846
  C        18.4459409153        9.6847775782        5.5747193822
  C        15.9421396492        9.4182865394        8.9062360871
  C        14.5217298856        9.6941868583        8.7965006408
  C        13.9820450581       10.3614179129        7.5468450053
  C        14.6661507004        9.8006981044        6.3180391004
  C        13.7125412878        9.1553094236        9.7835485954
  C        12.1611158199        9.0812945753        9.7779708305
  C        11.6048950762       10.1817648394        8.8444009552
  C        12.4036219181       10.2290381109        7.4955118563
  C        11.6753808061        7.6067799514        9.4573107562
  C        10.4858583198        7.5405524669        8.6291669462
  C         9.6791941733        8.6662507645        8.3000546126
  C        10.1204111624       10.0108539353        8.6786838247
  N         9.3210315719       10.2850343064       10.0373711574
  C         9.1566049947       11.7572688742       10.2534491885
  O        11.5948109584        9.4566794067       11.0590045992
  O        12.2488347308        6.6692974404        9.9970357233
  C        10.1392355387        6.2795379207        8.0530945663
  O         9.1610493321        6.1848321507        7.1394605363
  O         8.5374924671        8.4386683105        7.8423320677
  O        14.2240487763        8.5799545374       10.8222122622
  O        14.2181426261        8.4496995850        6.2320835980
  O        16.4700173187        8.9844617113       10.0132195462
  O        18.8556750223        8.9408904034        9.0996622749
  N        10.7261532723        5.1268118944        8.3279957717
  C         8.0062257709        9.5179557979       10.3311825421
  H        16.6960411317        9.9638285264        4.4314192231
  H        19.0550434032        9.8613563336        4.6264701259
  H         9.7062319999       10.7220493901        7.9051783583
  H        14.6602256794        7.9550954062        5.4975193236
  H        14.1951556950       11.4396117231        7.6194992960
  H        11.9531245209       11.1379521109        7.0064309092
  H        12.2174282572        9.3798135456        6.8104142474
  H        18.0002760635        8.8032575507        9.6954072590
  H        15.3878546140        8.7164552874       10.7078530805
  H         8.2867604695        8.5624450321       10.7378686883
  H         7.4074788138       10.1411352531       11.0449181457
  H         7.4344911431        9.4819219733        9.4238583004
  H        10.1189756415       12.2465882765       10.0212957972
  H         8.3307312134       12.1691453022        9.7008041405
  H         9.0012948545       11.9201254643       11.3155891848
  H        10.4593992484        4.3051132524        7.7725951166
  H        11.5251974361        5.0898466813        9.0392561835
  H        11.9542651377        8.9394444030       11.7844941120
  H        11.7744815970       11.0853171758        9.4354991759
  C        14.2950880517       10.6479855721        5.0697769621
  H        20.1515469614        9.3581769214        6.8511870967
  H         8.6487717660        7.0527239309        7.2961990918
  H        14.4847355302       10.0893169946        4.1705895957
  H        13.1889561442       10.7997238131        5.0216339577
  H        14.7275156891       11.6366099159        5.0289160082
  H        10.0808245299        9.9844129790       10.7480037453
      57
 i =     1700, time =      850.000, E =      -287.9873734244
  C        17.0555336561        9.7896610523        5.4452293124
  C        16.2273452487        9.8080216464        6.5717854591
  C        16.8438427571        9.5259741097        7.7747681418
  C        18.2416325538        9.3069405977        7.9576904047
  C        19.0209363097        9.4113338813        6.7723314728
  C        18.4466203620        9.6837889192        5.5744811871
  C        15.9437158907        9.4174316435        8.9060271489
  C        14.5230521999        9.6952626830        8.7946695072
  C        13.9815912597       10.3622659455        7.5485822540
  C        14.6679250245        9.7981517235        6.3191511360
  C        13.7141269128        9.1520902220        9.7809703900
  C        12.1612834262        9.0774535217        9.7748178320
  C        11.6023295048       10.1796071125        8.8466843470
  C        12.4014685098       10.2334256584        7.4938981762
  C        11.6711985166        7.6097811027        9.4552191355
  C        10.4814323073        7.5417335754        8.6303950735
  C         9.6753354481        8.6649413319        8.3024161482
  C        10.1210167118       10.0107148735        8.6816770262
  N         9.3194341058       10.2839881051       10.0411775980
  C         9.1595659491       11.7576624102       10.2577127816
  O        11.5949106904        9.4547290382       11.0592816392
  O        12.2499025624        6.6670579927        9.9944347388
  C        10.1387921658        6.2763178326        8.0570602736
  O         9.1647357977        6.1854895052        7.1392395670
  O         8.5390106178        8.4421632765        7.8367384167
  O        14.2259149896        8.5813061442       10.8243289082
  O        14.2184527055        8.4491478088        6.2269254325
  O        16.4684317131        8.9873906995       10.0112344759
  O        18.8547864386        8.9422660301        9.0997385420
  N        10.7276680013        5.1219941790        8.3282728957
  C         8.0026070122        9.5208540249       10.3342717895
  H        16.6880612382        9.9501520438        4.4278678929
  H        19.0600544103        9.8575642386        4.6305720656
  H         9.7005872017       10.7259284113        7.8986804842
  H        14.6572974570        7.9637795097        5.4991356136
  H        14.1971211271       11.4253686486        7.6136348811
  H        11.9521332660       11.1403942788        7.0182688956
  H        12.2212442376        9.3795728578        6.7992177075
  H        18.0112612821        8.8071228792        9.6965049992
  H        15.3742868534        8.7073708211       10.7019993558
  H         8.2938135044        8.5652015964       10.7338683569
  H         7.4153081953       10.1552353585       11.0432781486
  H         7.4314087077        9.4944447821        9.4172855942
  H        10.1170680589       12.2456942103       10.0339808451
  H         8.3340361899       12.1684494616        9.6945052794
  H         9.0104334953       11.9267967793       11.3146717453
  H        10.4653273025        4.3188570630        7.7737677952
  H        11.5159804626        5.0812629281        9.0352874050
  H        11.9543239462        8.9428936836       11.7977327472
  H        11.7877738801       11.0753030505        9.4363679804
  C        14.2973291089       10.6500599465        5.0662280379
  H        20.1399266315        9.3551212892        6.8585163285
  H         8.6584359995        7.0668998758        7.2816109223
  H        14.4922285476       10.0988825304        4.1650804633
  H        13.2071360953       10.8091589147        5.0307498327
  H        14.7186959030       11.6146887264        5.0234076283
  H        10.0726744472        9.9766141399       10.7535451524
      57
 i =     1701, time =      850.500, E =      -287.9868339280
  C        17.0552697822        9.7864599795        5.4440522450
  C        16.2288393855        9.8115246592        6.5712110243
  C        16.8446324826        9.5297409311        7.7722257619
  C        18.2383700897        9.3090364641        7.9591756923
  C        19.0215624287        9.4094556897        6.7723397410
  C        18.4473222628        9.6828825942        5.5737990258
  C        15.9452959681        9.4166255327        8.9057421572
  C        14.5243833543        9.6962710704        8.7928010325
  C        13.9808868029       10.3630874559        7.5506005386
  C        14.6699360339        9.7957867753        6.3202080690
  C        13.7155982140        9.1488733525        9.7784049549
  C        12.1615794222        9.0736807770        9.7715506167
  C        11.6000833685       10.1772210614        8.8490115540
  C        12.3992110919       10.2379170862        7.4921412836
  C        11.6670225750        7.6130460156        9.4531474501
  C        10.4772044685        7.5428038131        8.6316844076
  C         9.6716785179        8.6631711099        8.3047861352
  C        10.1212115398       10.0108726549        8.6845230161
  N         9.3179669614       10.2830545270       10.0450532012
  C         9.1626716490       11.7580283445       10.2620097011
  O        11.5950534773        9.4528285607       11.0596071757
  O        12.2509813673        6.6647334586        9.9918248737
  C        10.1381704397        6.2729932571        8.0608064354
  O         9.1684436740        6.1861321980        7.1391756822
  O         8.5403442828        8.4458113106        7.8309707233
  O        14.2279315428        8.5826340266       10.8266118354
  O        14.2186938386        8.4485101522        6.2216924010
  O        16.4668008418        8.9902796234       10.0093813041
  O        18.8536009627        8.9436445846        9.0998694860
  N        10.7294301624        5.1172042960        8.3287408238
  C         7.9990976478        9.5241329278       10.3373693190
  H        16.6796334211        9.9365223459        4.4251436713
  H        19.0635637617        9.8526948144        4.6379499279
  H         9.6957164078       10.7283665970        7.8944986823
  H        14.6544410243        7.9734165727        5.5012498066
  H        14.1998565658       11.4121992159        7.6075849831
  H        11.9524662995       11.1416501542        7.0296616482
  H        12.2241671320        9.3799917005        6.7897696686
  H        18.0250898159        8.8112628110        9.6976875266
  H        15.3590833937        8.6979742177       10.6961216334
  H         8.3002506036        8.5665545540       10.7301550853
  H         7.4246375571       10.1678929983       11.0413779148
  H         7.4279755898        9.5059138196        9.4099043696
  H        10.1146769308       12.2449663237       10.0458944492
  H         8.3367603850       12.1679467541        9.6872570774
  H         9.0187247505       11.9335010009       11.3150114684
  H        10.4710196089        4.3318911085        7.7747171012
  H        11.5045827142        5.0734379360        9.0292512609
  H        11.9554355739        8.9453407477       11.8112434586
  H        11.8014563279       11.0666502985        9.4367836613
  C        14.2992666303       10.6518201212        5.0628223983
  H        20.1256485401        9.3517951851        6.8659125748
  H         8.6676727711        7.0814440857        7.2664566523
  H        14.5008029060       10.1077554763        4.1579573142
  H        13.2253763838       10.8182345221        5.0402817274
  H        14.7122834102       11.5958506330        5.0181113844
  H        10.0629758836        9.9687557296       10.7578948073
      57
 i =     1702, time =      851.000, E =      -287.9847858424
  C        17.0549421137        9.7834286514        5.4427665689
  C        16.2302636158        9.8148815094        6.5700219428
  C        16.8452145414        9.5335041321        7.7702283086
  C        18.2353139063        9.3110689392        7.9602383249
  C        19.0225008245        9.4076271252        6.7726879781
  C        18.4480330355        9.6820527675        5.5727085028
  C        15.9468692866        9.4158894974        8.9053718880
  C        14.5256941543        9.6971887311        8.7909333420
  C        13.9799279044       10.3637873612        7.5528467075
  C        14.6721560945        9.7936363863        6.3211847911
  C        13.7169450374        9.1456902397        9.7758615560
  C        12.1620007844        9.0700021646        9.7682174750
  C        11.5981927225       10.1746128003        8.8513399961
  C        12.3968863473       10.2424022044        7.4902671113
  C        11.6629321722        7.6164755237        9.4511509448
  C        10.4731966877        7.5437237457        8.6330501664
  C         9.6682833106        8.6609926978        8.3071455561
  C        10.1209654260       10.0113335874        8.6871862208
  N         9.3166407212       10.2822504822       10.0489651384
  C         9.1658418493       11.7583565012       10.2662742674
  O        11.5952544793        9.4509641885       11.0600170727
  O        12.2520337768        6.6623900317        9.9891968379
  C        10.1373892289        6.2696054238        8.0642894654
  O         9.1721292492        6.1867717152        7.1392719543
  O         8.5414669390        8.4495726057        7.8250571969
  O        14.2300662937        8.5839248728       10.8290309643
  O        14.2188259993        8.4478341326        6.2164783773
  O        16.4651502828        8.9930991565       10.0076727840
  O        18.8521648030        8.9450250096        9.1000340952
  N        10.7313894479        5.1125871962        8.3294089755
  C         7.9957220087        9.5277576019       10.3403830883
  H        16.6709921096        9.9230390303        4.4234387350
  H        19.0656684662        9.8468507276        4.6481869681
  H         9.6918437824       10.7290906728        7.8929956810
  H        14.6522601586        7.9832297579        5.5028517529
  H        14.2035290108       11.4012914034        7.6015123524
  H        11.9538943965       11.1422080863        7.0401979045
  H        12.2261802328        9.3814569495        6.7824068195
  H        18.0410836998        8.8155495630        9.6992764355
  H        15.3424975765        8.6884155995       10.6904915589
  H         8.3057963948        8.5666315213       10.7267487902
  H         7.4351186273       10.1790032711       11.0394743588
  H         7.4245057899        9.5162076034        9.4024196978
  H        10.1123370238       12.2445692827       10.0567178423
  H         8.3392604062       12.1675056762        9.6794752124
  H         9.0259093752       11.9401678887       11.3169003041
  H        10.4760244900        4.3427139542        7.7745028798
  H        11.4919187241        5.0663531695        9.0219210289
  H        11.9573068589        8.9472042091       11.8241199415
  H        11.8153069592       11.0596544394        9.4369007148
  C        14.3009129549       10.6530762463        5.0596071297
  H        20.1098111910        9.3481849305        6.8733009177
  H         8.6766283736        7.0958512020        7.2509464131
  H        14.5102093295       10.1158066544        4.1493996944
  H        13.2423467241       10.8268974107        5.0499892998
  H        14.7093819375       11.5823443740        5.0130767287
  H        10.0520345083        9.9609463107       10.7610881314
      57
 i =     1703, time =      851.500, E =      -287.9822947823
  C        17.0545518562        9.7805502235        5.4413516283
  C        16.2316186366        9.8180995972        6.5682189702
  C        16.8455891965        9.5372829410        7.7687787056
  C        18.2324645774        9.3130490235        7.9608657188
  C        19.0236337114        9.4058476878        6.7733790839
  C        18.4487398133        9.6812783817        5.5712577015
  C        15.9484458434        9.4152330918        8.9049089219
  C        14.5269702822        9.6980047120        8.7890815490
  C        13.9787044594       10.3642923565        7.5552939887
  C        14.6745814124        9.7917029708        6.3220706862
  C        13.7181759973        9.1425324243        9.7733173232
  C        12.1625487916        9.0663980214        9.7648260402
  C        11.5966647085       10.1717690435        8.8536599144
  C        12.3945077549       10.2468295167        7.4882883068
  C        11.6589541528        7.6200131161        9.4492575752
  C        10.4693785161        7.5444672388        8.6345215932
  C         9.6651596670        8.6584371531        8.3095043803
  C        10.1202595572       10.0120936886        8.6896784842
  N         9.3154428340       10.2815824566       10.0529239379
  C         9.1690321513       11.7586441615       10.2705023566
  O        11.5955306442        9.4490998226       11.0605500074
  O        12.2530362940        6.6600632295        9.9865100491
  C        10.1364604673        6.2661535753        8.0675147686
  O         9.1757969719        6.1874273516        7.1395283126
  O         8.5423695955        8.4534518546        7.8189564060
  O        14.2323060714        8.5851803955       10.8315846196
  O        14.2188108613        8.4471595980        6.2113178125
  O        16.4634832469        8.9958568709       10.0060974502
  O        18.8505190903        8.9464247267        9.1002052149
  N        10.7334983036        5.1082175882        8.3302714877
  C         7.9924680617        9.5317196611       10.3432595015
  H        16.6622487883        9.9096446467        4.4228475307
  H        19.0666335028        9.8401058170        4.6607674324
  H         9.6890556082       10.7279865488        7.8943429267
  H        14.6513418985        7.9925544512        5.5029302175
  H        14.2083131672       11.3935267589        7.5954905712
  H        11.9561537385       11.1426387793        7.0495944597
  H        12.2272903315        9.3842545402        6.7772588824
  H        18.0585937510        8.8198910765        9.7017078228
  H        15.3246775481        8.6787257777       10.6853031531
  H         8.3102420051        8.5656769913       10.7235855877
  H         7.4464699115       10.1886921669       11.0378549762
  H         7.4212575758        9.5253558484        9.3954289292
  H        10.1105442121       12.2446549863       10.0663000016
  H         8.3419389766       12.1669771127        9.6715061251
  H         9.0318612988       11.9467977639       11.3204970971
  H        10.4800180838        4.3501604319        7.7722872628
  H        11.4789732189        5.0598639906        9.0141950278
  H        11.9596727130        8.9488998214       11.8356526669
  H        11.8292637142       11.0544010264        9.4368234410
  C        14.3023248076       10.6536927078        5.0565738197
  H        20.0935442141        9.3442200663        6.8807282838
  H         8.6855511125        7.1098084420        7.2351220277
  H        14.5202704043       10.1230953574        4.1396194608
  H        13.2569513623       10.8352340512        5.0597648076
  H        14.7107979671       11.5757054290        5.0082953887
  H        10.0400944923        9.9531736211       10.7632826886
      57
 i =     1704, time =      852.000, E =      -287.9804493180
  C        17.0541009214        9.7777927045        5.4397811727
  C        16.2329136042        9.8212013927        6.5657954323
  C        16.8457567833        9.5411192465        7.7678672769
  C        18.2298051231        9.3149973396        7.9610510057
  C        19.0248369428        9.4041100222        6.7744137593
  C        18.4494251756        9.6805308733        5.5695035105
  C        15.9500452075        9.4146614052        8.9043474016
  C        14.5282027331        9.6987114596        8.7872506120
  C        13.9772019608       10.3645524207        7.5579327231
  C        14.6772224417        9.7899789529        6.3228602543
  C        13.7193057070        9.1393741874        9.7707354849
  C        12.1632294812        9.0628310492        9.7613647798
  C        11.5955006114       10.1686696459        8.8559786315
  C        12.3920783734       10.2511776488        7.4862133318
  C        11.6550927446        7.6236256808        9.4474833157
  C        10.4657005935        7.5450107891        8.6361350543
  C         9.6622968643        8.6555180501        8.3118852149
  C        10.1190761629       10.0131439945        8.6920355550
  N         9.3143508293       10.2810555938       10.0569571769
  C         9.1722193783       11.7588935968       10.2747238383
  O        11.5958993888        9.4471928294       11.0612430532
  O        12.2539714516        6.6577730862        9.9837098503
  C        10.1353901802        6.2626171383        8.0705057852
  O         9.1794740137        6.1881209092        7.1399452695
  O         8.5430488509        8.4574776532        7.8125921571
  O        14.2346432427        8.5864083583       10.8342871167
  O        14.2186134656        8.4465166679        6.2062138194
  O        16.4617917943        8.9985763723       10.0046353015
  O        18.8487025799        8.9478703939        9.1003482798
  N        10.7357013405        5.1041219820        8.3312994123
  C         7.9893144083        9.5360240426       10.3459628917
  H        16.6534440157        9.8962213190        4.4233999783
  H        19.0668459758        9.8325173490        4.6750805370
  H         9.6873567765       10.7250410802        7.8986103640
  H        14.6522118880        8.0008634982        5.5005784971
  H        14.2143659608       11.3895034755        7.5895426352
  H        11.9589793972       11.1435469480        7.0576145688
  H        12.2274888351        9.3885864173        6.7743520398
  H        18.0769490658        8.8242097047        9.7055310873
  H        15.3057777103        8.6688783070       10.6807118084
  H         8.3133869023        8.5639967696       10.7205606500
  H         7.4584418768       10.1971921442       11.0368445353
  H         7.4184360216        9.5334397954        9.3894377231
  H        10.1097379598       12.2453563139       10.0745642367
  H         8.3451934682       12.1662135019        9.6636459585
  H         9.0365111888       11.9534100663       11.3258409178
  H        10.4828131056        4.3534549531        7.7674466982
  H        11.4668271405        5.0537744178        9.0070933250
  H        11.9623285064        8.9507778676       11.8452797113
  H        11.8433249969       11.0508504167        9.4365914069
  C        14.3035888298       10.6535972667        5.0536860303
  H        20.0780414644        9.3397902073        6.8883123380
  H         8.6947139220        7.1231033301        7.2189541443
  H        14.5308420378       10.1297762417        4.1288577399
  H        13.2682795671       10.8433916313        5.0695700117
  H        14.7169943002       11.5766447660        5.0037613553
  H        10.0273799692        9.9453578057       10.7647050816
      57
 i =     1705, time =      852.500, E =      -287.9799126478
  C        17.0536054631        9.7751917863        5.4380703819
  C        16.2341271999        9.8241312961        6.5628090427
  C        16.8457121332        9.5449628023        7.7675001453
  C        18.2273811554        9.3168855257        7.9607878132
  C        19.0259519273        9.4024516459        6.7757609604
  C        18.4500464233        9.6797969635        5.5675623542
  C        15.9516480716        9.4141929226        8.9036985350
  C        14.5293510647        9.6992833383        8.7854903014
  C        13.9754484446       10.3645408307        7.5606912369
  C        14.6800250022        9.7884988422        6.3235289072
  C        13.7203207940        9.1362669762        9.7681431775
  C        12.1640336034        9.0593533366        9.7579066391
  C        11.5947317013       10.1653800626        8.8582505099
  C        12.3896617465       10.2553284603        7.4841072382
  C        11.6514456294        7.6271947206        9.4458857095
  C        10.4622055461        7.5453168067        8.6378865257
  C         9.6597483355        8.6523188939        8.3142507013
  C        10.1174336897       10.0144398340        8.6942468057
  N         9.3133656667       10.2806897756       10.0609897200
  C         9.1753112744       11.7591052790       10.2788769213
  O        11.5963664916        9.4452525316       11.0621083404
  O        12.2547997458        6.6555927765        9.9808110857
  C        10.1342111707        6.2590603797        8.0732144104
  O         9.1830998368        6.1888553666        7.1405113065
  O         8.5434848151        8.4615842024        7.8060425962
  O        14.2370038650        8.5875864134       10.8370884060
  O        14.2182145855        8.4459387543        6.2012806823
  O        16.4601080757        9.0012157795       10.0033021577
  O        18.8468031492        8.9493540215        9.1004185027
  N        10.7378724530        5.1003901096        8.3324068024
  C         7.9863240814        9.5405638215       10.3483962267
  H        16.6448102708        9.8829921453        4.4250432744
  H        19.0668066755        9.8243481880        4.6900028690
  H         9.6867221140       10.7204279920        7.9056409272
  H        14.6552150246        8.0076158487        5.4952184507
  H        14.2216206562       11.3895656309        7.5838212838
  H        11.9620422950       11.1455033907        7.0638457087
  H        12.2267441466        9.3944410026        6.7736966115
  H        18.0949511429        8.8283221952        9.7112675427
  H        15.2865566884        8.6590836472       10.6769653502
  H         8.3149515135        8.5619786525       10.7176324585
  H         7.4704701092       10.2045718880       11.0368230872
  H         7.4162637694        9.5403509654        9.3850161455
  H        10.1102893461       12.2467477632       10.0812684137
  H         8.3492952168       12.1651035184        9.6563574005
  H         9.0397065605       11.9598429915       11.3326934722
  H        10.4843265406        4.3522642141        7.7598458670
  H        11.4569235234        5.0480320536        9.0018861321
  H        11.9650689001        8.9530449601       11.8523395832
  H        11.8571222892       11.0489499171        9.4361891409
  C        14.3047804927       10.6528015209        5.0509679039
  H        20.0649403706        9.3348802647        6.8960078659
  H         8.7041327274        7.1352339217        7.2028272580
  H        14.5415047003       10.1358783344        4.1176750295
  H        13.2753855853       10.8513161419        5.0791365099
  H        14.7278133953       11.5848488378        4.9996199276
  H        10.0144700264        9.9375855867       10.7656028790
      57
 i =     1706, time =      853.000, E =      -287.9806690407
  C        17.0530765265        9.7727303028        5.4362090795
  C        16.2352641353        9.8268915738        6.5592811924
  C        16.8454536839        9.5488371638        7.7676556811
  C        18.2251838073        9.3187209644        7.9600828651
  C        19.0268530709        9.4008780752        6.7774021531
  C        18.4505673499        9.6790473015        5.5655309446
  C        15.9532649442        9.4138341901        8.9029661508
  C        14.5303980006        9.6997085071        8.7838149146
  C        13.9734530541       10.3642715103        7.5635487065
  C        14.6829833616        9.7872628287        6.3240678194
  C        13.7212297412        9.1332019565        9.7655205999
  C        12.1649650298        9.0559514195        9.7544591971
  C        11.5943652194       10.1619176992        8.8604768651
  C        12.3872739562       10.2592620967        7.4819999704
  C        11.6480340700        7.6306736074        9.4444849788
  C        10.4588669323        7.5453590255        8.6398011183
  C         9.6575040398        8.6488688420        8.3166060328
  C        10.1153398002       10.0159443096        8.6963587277
  N         9.3124647898       10.2804950075       10.0650193247
  C         9.1782902274       11.7592897101       10.2829907958
  O        11.5969404916        9.4432586493       11.0631597507
  O        12.2555015583        6.6535478179        9.9777779799
  C        10.1329378612        6.2554800266        8.0756518150
  O         9.1866855048        6.1896440644        7.1412203119
  O         8.5436741523        8.4657861845        7.7992653440
  O        14.2393474668        8.5887158073       10.8399909630
  O        14.2176098687        8.4454293251        6.1965122688
  O        16.4584313684        9.0037859982       10.0020859868
  O        18.8448739144        8.9508935892        9.1003721397
  N        10.7399219239        5.0969906113        8.3335024769
  C         7.9835046019        9.5453091770       10.3505231618
  H        16.6363876385        9.8699355722        4.4276575995
  H        19.0671177419        9.8157327964        4.7045561325
  H         9.6870121006       10.7143952650        7.9152093716
  H        14.6604505398        8.0127074834        5.4866590240
  H        14.2300210073       11.3935491839        7.5783553523
  H        11.9650995530       11.1490145362        7.0680895894
  H        12.2250183479        9.4017657211        6.7751409513
  H        18.1117685786        8.8321459160        9.7194882816
  H        15.2675840754        8.6493610540       10.6741836000
  H         8.3147397183        8.5599887441       10.7147039765
  H         7.4822150754       10.2110890912       11.0381483827
  H         7.4148425668        9.5461526549        9.3825040388
  H        10.1124164600       12.2488514847       10.0863850056
  H         8.3545021197       12.1635521714        9.6499051433
  H         9.0414257294       11.9660432171       11.3407759290
  H        10.4847260346        4.3469159987        7.7497027444
  H        11.4503500936        5.0424802910        8.9996112546
  H        11.9678134176        8.9558304423       11.8565404642
  H        11.8705317747       11.0484800119        9.4355468293
  C        14.3060059787       10.6513983186        5.0483817185
  H        20.0554664930        9.3293913242        6.9039180977
  H         8.7139572316        7.1459983611        7.1868347074
  H        14.5520333814       10.1415780324        4.1064528255
  H        13.2779410230       10.8590833201        5.0883831319
  H        14.7427286280       11.5990555167        4.9959656972
  H        10.0017345826        9.9297747136       10.7662959049
      57
 i =     1707, time =      853.500, E =      -287.9821828135
  C        17.0525302455        9.7704026003        5.4341983973
  C        16.2363247994        9.8294703763        6.5552540165
  C        16.8449799533        9.5527498781        7.7683055298
  C        18.2232114337        9.3205013625        7.9589531246
  C        19.0274373065        9.3994018595        6.7793093296
  C        18.4509459834        9.6782554824        5.5635198239
  C        15.9548977122        9.4135934713        8.9021586017
  C        14.5313216073        9.6999727515        8.7822455539
  C        13.9712418820       10.3637909688        7.5664726868
  C        14.6860781117        9.7862767185        6.3244653499
  C        13.7220369205        9.1301833355        9.7628622802
  C        12.1660245057        9.0526292119        9.7510452165
  C        11.5944102681       10.1583228110        8.8626506178
  C        12.3849377192       10.2629609107        7.4799325942
  C        11.6448916484        7.6340040395        9.4433046423
  C        10.4556761496        7.5451110729        8.6418940511
  C         9.6555569158        8.6452111866        8.3189434598
  C        10.1128198770       10.0176030945        8.6984205406
  N         9.3116293435       10.2804826449       10.0690239228
  C         9.1811422340       11.7594615454       10.2870850740
  O        11.5976234346        9.4412061794       11.0643953364
  O        12.2560559332        6.6516689804        9.9745898793
  C        10.1315912160        6.2518868998        8.0778210954
  O         9.1902279885        6.1904942422        7.1420608159
  O         8.5436154267        8.4700842268        7.7922469897
  O        14.2416123183        8.5897935579       10.8429871005
  O        14.2168175457        8.4449759938        6.1918970449
  O        16.4567678192        9.0062869536       10.0009817075
  O        18.8429677733        8.9524992746        9.1001699767
  N        10.7417628812        5.0938714312        8.3344843674
  C         7.9808789910        9.5502115446       10.3523080935
  H        16.6282288200        9.8570944980        4.4310464114
  H        19.0684294079        9.8068404705        4.7176485023
  H         9.6880085593       10.7073380155        7.9269135539
  H        14.6677124201        8.0162984258        5.4752066562
  H        14.2393751255       11.4008967555        7.5731968884
  H        11.9679578504       11.1544356366        7.0702049567
  H        12.2222645689        9.4103639966        6.7784372141
  H        18.1266355486        8.8356196283        9.7306129329
  H        15.2496833405        8.6397674424       10.6724515577
  H         8.3125801978        8.5583804956       10.7117035430
  H         7.4933081213       10.2169621309       11.0411460086
  H         7.4142118131        9.5508938972        9.3821343683
  H        10.1161765692       12.2516081495       10.0899158918
  H         8.3609677839       12.1615062847        9.6445243446
  H         9.0416698459       11.9719166741       11.3496736495
  H        10.4843355865        4.3382391114        7.7376568743
  H        11.4478994383        5.0370242478        9.0010275294
  H        11.9705518037        8.9591368753       11.8577597490
  H        11.8833521556       11.0491562330        9.4345610576
  C        14.3073547159       10.6495409777        5.0459003978
  H        20.0505928120        9.3232587528        6.9120927058
  H         8.7242531040        7.1551896000        7.1711467256
  H        14.5621638172       10.1470251647        4.0956143207
  H        13.2760500724       10.8666845744        5.0971755765
  H        14.7608254944       11.6173499910        4.9929310006
  H         9.9896075316        9.9218658121       10.7671182603
      57
 i =     1708, time =      854.000, E =      -287.9837041698
  C        17.0519856171        9.7682050705        5.4320449619
  C        16.2373093861        9.8318529939        6.5507816119
  C        16.8442908797        9.5567054510        7.7694117452
  C        18.2214600959        9.3222217462        7.9574267206
  C        19.0276443716        9.3980348307        6.7814513428
  C        18.4511433158        9.6773974824        5.5616364675
  C        15.9565443283        9.4134789526        8.9012858942
  C        14.5321002879        9.7000623584        8.7808032064
  C        13.9688516874       10.3631710811        7.5694275158
  C        14.6892850617        9.7855459989        6.3247096493
  C        13.7227468638        9.1272170169        9.7601691591
  C        12.1672117676        9.0493955528        9.7476905562
  C        11.5948724006       10.1546456750        8.8647629328
  C        12.3826719480       10.2664285632        7.4779479982
  C        11.6420498494        7.6371291219        9.4423647034
  C        10.4526298591        7.5445489129        8.6441757898
  C         9.6538922313        8.6413931858        8.3212507628
  C        10.1099134291       10.0193481728        8.7004920951
  N         9.3108425212       10.2806622124       10.0729774873
  C         9.1838691759       11.7596398317       10.2911815905
  O        11.5984117467        9.4390987039       11.0657991765
  O        12.2564444683        6.6499838505        9.9712319372
  C        10.1301944125        6.2482943064        8.0797277555
  O         9.1937226853        6.1914092512        7.1430177408
  O         8.5433131639        8.4744775947        7.7849831696
  O        14.2437255428        8.5908164442       10.8460683119
  O        14.2158758587        8.4445520786        6.1874034966
  O        16.4551247632        9.0087165656        9.9999869332
  O        18.8411233155        8.9541750521        9.0997857407
  N        10.7433372896        5.0909577288        8.3352660533
  C         7.9784719006        9.5552232398       10.3537288824
  H        16.6203697972        9.8445261554        4.4349474553
  H        19.0713613545        9.7978298750        4.7282426389
  H         9.6894088668       10.6997862071        7.9401872065
  H        14.6765259216        8.0187875772        5.4615932960
  H        14.2493912803       11.4107372131        7.5684078017
  H        11.9705060013       11.1619202205        7.0701577843
  H        12.2184298033        9.4199137096        6.7832343488
  H        18.1390370572        8.8387388369        9.7448006729
  H        15.2338369387        8.6303613331       10.6717935542
  H         8.3083504635        8.5574619939       10.7085822421
  H         7.5034213304       10.2223652744       11.0460685925
  H         7.4143350182        9.5546389404        9.3840012088
  H        10.1214577670       12.2548772980       10.0919227558
  H         8.3687440539       12.1589565060        9.6403823156
  H         9.0404768594       11.9773585654       11.3588954613
  H        10.4835774130        4.3273804196        7.7246130872
  H        11.4498435997        5.0316329077        9.0064099517
  H        11.9733563137        8.9628478551       11.8560875361
  H        11.8953638646       11.0506433896        9.4331129269
  C        14.3088886561       10.6474114263        5.0435027622
  H        20.0508019746        9.3164535761        6.9205269220
  H         8.7350352947        7.1626422260        7.1559434198
  H        14.5716412808       10.1523508227        4.0855607790
  H        13.2702809224       10.8740418580        5.1053521874
  H        14.7810038348       11.6375716090        4.9906471894
  H         9.9785151605        9.9138080123       10.7683923099
      57
 i =     1709, time =      854.500, E =      -287.9844743104
  C        17.0514600323        9.7661216380        5.4297454385
  C        16.2382240618        9.8340380753        6.5458989346
  C        16.8433834333        9.5607316770        7.7709353352
  C        18.2199120415        9.3238861325        7.9555323698
  C        19.0274670247        9.3967775647        6.7838105518
  C        18.4511326190        9.6764477760        5.5599604232
  C        15.9582089246        9.4134984364        8.9003528643
  C        14.5327187875        9.6999649636        8.7794985054
  C        13.9663115528       10.3624938757        7.5723937841
  C        14.6925965113        9.7850709875        6.3247900384
  C        13.7233696959        9.1242902321        9.7574315884
  C        12.1685334044        9.0462424347        9.7444014803
  C        11.5957559042       10.1509195589        8.8668158296
  C        12.3804757706       10.2697145464        7.4760760499
  C        11.6395191690        7.6400140605        9.4416755933
  C        10.4497097768        7.5436470970        8.6466673274
  C         9.6524759093        8.6374405959        8.3235257894
  C        10.1066541106       10.0211107535        8.7026567925
  N         9.3100864546       10.2810414361       10.0768789920
  C         9.1865061599       11.7598477211       10.2953290133
  O        11.5993012581        9.4369339885       11.0673508280
  O        12.2566541399        6.6485056346        9.9676724158
  C        10.1287637583        6.2446931312        8.0813927804
  O         9.1971867164        6.1923945131        7.1440786301
  O         8.5427764961        8.4789916624        7.7774325501
  O        14.2456219540        8.5917888054       10.8492455412
  O        14.2148310018        8.4441204970        6.1829579428
  O        16.4534997408        9.0110864783        9.9990959697
  O        18.8393472582        8.9559323848        9.0992103911
  N        10.7446371963        5.0881462753        8.3357992091
  C         7.9762911568        9.5603354525       10.3547889560
  H        16.6127808428        9.8322156585        4.4390736330
  H        19.0764243557        9.7887690169        4.7355636305
  H         9.6908410704       10.6923430142        7.9543972005
  H        14.6862922688        8.0207295528        5.4467369490
  H        14.2597729547       11.4220821979        7.5640321962
  H        11.9727408485       11.1714444330        7.0680283249
  H        12.2134300313        9.4300418458        6.7891202610
  H        18.1488715533        8.8415885553        9.7619477832
  H        15.2210091603        8.6211385017       10.6721721153
  H         8.3019562319        8.5574685564       10.7052982939
  H         7.5123577706       10.2274332181       11.0530968446
  H         7.4150999157        9.5574920169        9.3880679171
  H        10.1280326534       12.2584687758       10.0925351802
  H         8.3778316278       12.1559219703        9.6375450566
  H         9.0379078085       11.9822971607       11.3679791301
  H        10.4828936254        4.3155264956        7.7114956889
  H        11.4558714784        5.0263187121        9.0155042789
  H        11.9764034944        8.9667559372       11.8518155611
  H        11.9064206288       11.0525960606        9.4310782008
  C        14.3106466007       10.6451792947        5.0411613923
  H        20.0559925835        9.3089504501        6.9291982989
  H         8.7463425041        7.1682858280        7.1413072572
  H        14.5802926689       10.1576908337        4.0765841572
  H        13.2615334184       10.8810581938        5.1127764018
  H        14.8022711245       11.6577716535        4.9892118160
  H         9.9687731030        9.9055201260       10.7704045288
      57
 i =     1710, time =      855.000, E =      -287.9840042483
  C        17.0509825444        9.7641809213        5.4273471960
  C        16.2390554681        9.8359779435        6.5407515310
  C        16.8422762162        9.5647702162        7.7727975768
  C        18.2185785872        9.3254626399        7.9533479988
  C        19.0269529054        9.3956531415        6.7863206159
  C        18.4509072311        9.6754061853        5.5585782469
  C        15.9598558494        9.4136595171        8.8993835929
  C        14.5331514253        9.6996717861        8.7783671661
  C        13.9637084144       10.3618583824        7.5752878986
  C        14.6959316305        9.7848607192        6.3246942504
  C        13.7239043150        9.1214508322        9.7547042527
  C        12.1699673372        9.0432307324        9.7412540512
  C        11.5970405002       10.1472592936        8.8687652157
  C        12.3783888319       10.2728218310        7.4743835309
  C        11.6373588230        7.6425670683        9.4412577915
  C        10.4469612516        7.5424019064        8.6493344297
  C         9.6512949146        8.6334644025        8.3257142095
  C        10.1031549441       10.0227764249        8.7049600963
  N         9.3093651176       10.2816152017       10.0806490220
  C         9.1890468032       11.7601047212       10.2994877249
  O        11.6002636163        9.4347617046       11.0689847723
  O        12.2566712053        6.6472742412        9.9639588495
  C        10.1273480583        6.2411503396        8.0828049099
  O         9.2005628224        6.1934307000        7.1452062719
  O         8.5420335857        8.4835561736        7.7697222709
  O        14.2471994996        8.5926960592       10.8524618561
  O        14.2137576873        8.4436527785        6.1785754425
  O        16.4519247508        9.0133569261        9.9983250092
  O        18.8376630309        8.9577395853        9.0984688637
  N        10.7456672847        5.0853946907        8.3360635588
  C         7.9743863345        9.5654430150       10.3554891381
  H        16.6055799291        9.8204094867        4.4430225638
  H        19.0837904753        9.7798666819        4.7390170889
  H         9.6918442068       10.6858559695        7.9684936421
  H        14.6961350270        8.0226678974        5.4319613338
  H        14.2699725328       11.4336572850        7.5602166486
  H        11.9746984772       11.1825623502        7.0640542367
  H        12.2072850963        9.4400755295        6.7954862757
  H        18.1561714469        8.8442607374        9.7812050306
  H        15.2123813764        8.6122842617       10.6734958563
  H         8.2935019885        8.5585513101       10.7019083235
  H         7.5198189106       10.2320995679       11.0621308566
  H         7.4163016870        9.5595157887        9.3940643596
  H        10.1354193269       12.2620652948       10.0919197444
  H         8.3879413749       12.1525304733        9.6360568186
  H         9.0341054654       11.9865652288       11.3762857246
  H        10.4827036437        4.3040471324        7.6994641685
  H        11.4650196222        5.0212813478        9.0273599345
  H        11.9798882557        8.9704692375       11.8455273719
  H        11.9161561897       11.0546350424        9.4283971742
  C        14.3126001092       10.6430448718        5.0389084066
  H        20.0653792332        9.3009355267        6.9378281722
  H         8.7579367267        7.1719843812        7.1276181254
  H        14.5877955117       10.1630316308        4.0690981854
  H        13.2511192860       10.8874421402        5.1191393426
  H        14.8232706948       11.6758554321        4.9887213851
  H         9.9608226208        9.8971332443       10.7733173882
      57
 i =     1711, time =      855.500, E =      -287.9822977969
  C        17.0505736345        9.7623822539        5.4248678296
  C        16.2398031499        9.8376580813        6.5354264822
  C        16.8409806787        9.5688160651        7.7749310255
  C        18.2174443822        9.3269428164        7.9509363671
  C        19.0261906055        9.3946619352        6.7889463874
  C        18.4504884442        9.6742665940        5.5575140297
  C        15.9614673344        9.4139684458        8.8983890013
  C        14.5333866970        9.6991770896        8.7774217675
  C        13.9610961163       10.3613463658        7.5780670594
  C        14.6992517221        9.7849129686        6.3244136926
  C        13.7243614195        9.1187040887        9.7520112224
  C        12.1715071623        9.0403782195        9.7382773541
  C        11.5987066260       10.1437278575        8.8705930319
  C        12.3764148636       10.2758160905        7.4729049976
  C        11.6355836235        7.6447449097        9.4411144320
  C        10.4443906484        7.5408052647        8.6521702200
  C         9.6503067424        8.6295222438        8.3277909339
  C        10.0994931097       10.0242540387        8.7074762871
  N         9.3086795313       10.2823750135       10.0842694360
  C         9.1915315552       11.7604303690       10.3036712392
  O        11.6012772572        9.4326066302       11.0706462198
  O        12.2564912563        6.6463017391        9.9600966199
  C        10.1259768409        6.2376828221        8.0839832046
  O         9.2038417372        6.1945073340        7.1463746625
  O         8.5411150806        8.4881618529        7.7618889502
  O        14.2484003587        8.5935392738       10.8557006176
  O        14.2127154899        8.4431207730        6.1742140948
  O        16.4504091748        9.0155200427        9.9976796885
  O        18.8360528067        8.9595835433        9.0975998858
  N        10.7464817887        5.0826332925        8.3360825664
  C         7.9727690752        9.5705241178       10.3558688522
  H        16.5987731167        9.8091791890        4.4464516600
  H        19.0933695248        9.7711515110        4.7385730194
  H         9.6919673840       10.6810770335        7.9815842064
  H        14.7053433574        8.0251062407        5.4183136888
  H        14.2795915338       11.4444156860        7.5570469037
  H        11.9765135916       11.1947597498        7.0585555646
  H        12.1999654954        9.4494428940        6.8017669450
  H        18.1613955468        8.8469354879        9.8016120257
  H        15.2086673048        8.6038521963       10.6756520477
  H         8.2830940497        8.5607547112       10.6984546607
  H         7.5257376224       10.2362706498       11.0729990083
  H         7.4176724360        9.5608373306        9.4016153613
  H        10.1431511610       12.2653758539       10.0903014290
  H         8.3988079279       12.1489136772        9.6358269201
  H         9.0292116618       11.9900878381       11.3833680781
  H        10.4833324813        4.2939554789        7.6893408017
  H        11.4760464382        5.0167008952        9.0408011958
  H        11.9841092067        8.9735761845       11.8379299812
  H        11.9243965515       11.0564434452        9.4250264774
  C        14.3147205553       10.6411502705        5.0367533316
  H        20.0777676178        9.2925473572        6.9461996280
  H         8.7696962217        7.1737601327        7.1150279898
  H        14.5939998584       10.1683887664        4.0632913528
  H        13.2403076665       10.8929865433        5.1242460841
  H        14.8430877456       11.6904067497        4.9892076090
  H         9.9548377962        9.8887213238       10.7771958186
      57
 i =     1712, time =      856.000, E =      -287.9797343257
  C        17.0502459428        9.7606996796        5.4222872300
  C        16.2404767129        9.8390890417        6.5299358220
  C        16.8394924487        9.5729217472        7.7772959708
  C        18.2164751946        9.3283399661        7.9483294488
  C        19.0252797857        9.3937869038        6.7916907290
  C        18.4499173641        9.6730111905        5.5567407940
  C        15.9630436920        9.4144362428        8.8973644289
  C        14.5334201799        9.6984698053        8.7766577272
  C        13.9584886776       10.3610187525        7.5807293010
  C        14.7025642090        9.7852248830        6.3239361952
  C        13.7247605206        9.1160135280        9.7493438351
  C        12.1731680872        9.0376622078        9.7354562176
  C        11.6007529539       10.1403341942        8.8723046362
  C        12.3745258511       10.2788128266        7.4716472498
  C        11.6341773680        7.6465416291        9.4412422892
  C        10.4419694322        7.5388295299        8.6552047841
  C         9.6494492760        8.6256135159        8.3297595384
  C        10.0956922013       10.0254798624        8.7103089344
  N         9.3080289982       10.2833168692       10.0877827154
  C         9.1940422602       11.7608447232       10.3079493195
  O        11.6023327540        9.4304642482       11.0722995268
  O        12.2561111182        6.6455817654        9.9560371107
  C        10.1246597415        6.2342564627        8.0849681288
  O         9.2070605986        6.1956255045        7.1475729896
  O         8.5400443571        8.4928589066        7.7538595049
  O        14.2492078485        8.5943327820       10.8589881455
  O        14.2117422740        8.4424976367        6.1697783844
  O        16.4489405185        9.0175975975        9.9971593419
  O        18.8344671496        8.9614742242        9.0966417373
  N        10.7471600757        5.0797695878        8.3359009101
  C         7.9714230027        9.5756445219       10.3559907414
  H        16.5922737655        9.7984302437        4.4490962944
  H        19.1049006825        9.7624804760        4.7346042349
  H         9.6908011768       10.6786194546        7.9930313233
  H        14.7134420462        8.0284631181        5.4064687460
  H        14.2884019501       11.4536137657        7.5545636528
  H        11.9783830389       11.2075849187        7.0518290040
  H        12.1913478932        9.4577269441        6.8075052942
  H        18.1652106684        8.8498505107        9.8223192716
  H        15.2101324012        8.5957824655       10.6785754765
  H         8.2707464785        8.5640604607       10.6949564396
  H         7.5302148457       10.2398238117       11.0855542854
  H         7.4189070530        9.5616153013        9.4103376440
  H        10.1508592031       12.2681610186       10.0879016214
  H         8.4102513590       12.1451848156        9.6366893381
  H         9.0233073730       11.9928625390       11.3889691378
  H        10.4850218632        4.2858762301        7.6816103654
  H        11.4877732015        5.0127193593        9.0547469006
  H        11.9894680072        8.9756726105       11.8297070364
  H        11.9311196353       11.0577866345        9.4209174207
  C        14.3169983102       10.6395819314        5.0346836921
  H        20.0919179197        9.2838374941        6.9541873370
  H         8.7816402703        7.1737180275        7.1034846237
  H        14.5988889957       10.1738093833        4.0591759176
  H        13.2301365061       10.8975706687        5.1279897542
  H        14.8612636621       11.7005963205        4.9906802723
  H         9.9507834286        9.8802976745       10.7820366280
      57
 i =     1713, time =      856.500, E =      -287.9770321121
  C        17.0500155723        9.7591345479        5.4196189985
  C        16.2410738455        9.8402575420        6.5243722256
  C        16.8378299772        9.5770783398        7.7798181678
  C        18.2156513820        9.3296459827        7.9455982829
  C        19.0243383469        9.3930238125        6.7945151331
  C        18.4492631065        9.6716424405        5.5562181750
  C        15.9645560650        9.4150692067        8.8963197184
  C        14.5332479484        9.6975484382        8.7760806265
  C        13.9559358526       10.3609282158        7.5832323110
  C        14.7058252066        9.7857910231        6.3232546557
  C        13.7251165872        9.1133814317        9.7467397469
  C        12.1749415045        9.0351030119        9.7328183257
  C        11.6031468482       10.1371356079        8.8738751558
  C        12.3727212684       10.2818795398        7.4706306266
  C        11.6331452086        7.6479246122        9.4416361802
  C        10.4397078689        7.5364746553        8.6584226959
  C         9.6486711542        8.6217950675        8.3315907629
  C        10.0918245743       10.0263825980        8.7135075767
  N         9.3074304672       10.2844188131       10.0911856339
  C         9.1966251428       11.7613574093       10.3123238089
  O        11.6034053027        9.4283611768       11.0738846068
  O        12.2555342291        6.6451181047        9.9517943283
  C        10.1234272238        6.2308887014        8.0857855347
  O         9.2102059077        6.1967657353        7.1487721140
  O         8.5388639640        8.4976254547        7.7456794700
  O        14.2496166615        8.5950786424       10.8622973831
  O        14.2108820917        8.4417748379        6.1652493461
  O        16.4475289252        9.0195775344        9.9967752097
  O        18.8328793517        8.9633940113        9.0956503848
  N        10.7477706493        5.0767717631        8.3355731541
  C         7.9703514996        9.5808062112       10.3559264837
  H        16.5861126504        9.7882307894        4.4506923357
  H        19.1177180327        9.7538135718        4.7278260373
  H         9.6880333399       10.6790021968        8.0021722369
  H        14.7199552523        8.0329789679        5.3970817566
  H        14.2960766760       11.4605247509        7.5528511386
  H        11.9804846999       11.2203522469        7.0442832816
  H        12.1814435904        9.4644492663        6.8122163930
  H        18.1682252436        8.8531977892        9.8421157636
  H        15.2166112606        8.5881631893       10.6822035264
  H         8.2566864828        8.5683244061       10.6915089415
  H         7.5333304317       10.2425103812       11.0993726680
  H         7.4196365282        9.5620006402        9.4196405049
  H        10.1580842309       12.2701563683       10.0849759849
  H         8.4218714026       12.1415381556        9.6384183136
  H         9.0165524758       11.9948594605       11.3928328455
  H        10.4879117020        4.2803292986        7.6767027093
  H        11.4989300726        5.0095482430        9.0679786602
  H        11.9963075520        8.9763187404       11.8216587266
  H        11.9362197239       11.0584718700        9.4161216189
  C        14.3193878179       10.6384285824        5.0327269941
  H        20.1063595983        9.2750026082        6.9615379278
  H         8.7935846910        7.1719984484        7.0930990610
  H        14.6023987428       10.1792141777        4.0567539330
  H        13.2216555674       10.9010167997        5.1302136494
  H        14.8772042649       11.7057105504        4.9931172280
  H         9.9485969867        9.8720601544       10.7876620893
      57
 i =     1714, time =      857.000, E =      -287.9749754057
  C        17.0498933228        9.7576759615        5.4168519971
  C        16.2415964165        9.8411617871        6.5187856580
  C        16.8360032578        9.5813076925        7.7824406279
  C        18.2149443365        9.3308642215        7.9427945629
  C        19.0234713133        9.3923613264        6.7973990931
  C        18.4486038067        9.6701541198        5.5558822659
  C        15.9659824356        9.4158775729        8.8952567964
  C        14.5328695770        9.6964073335        8.7756869214
  C        13.9534633322       10.3611090549        7.5855554658
  C        14.7090148128        9.7866073697        6.3223586521
  C        13.7254493043        9.1107875204        9.7442216655
  C        12.1768311814        9.0327005521        9.7303683987
  C        11.6058667235       10.1341583470        8.8752898898
  C        12.3709851929       10.2850939782        7.4698559500
  C        11.6324779570        7.6488798779        9.4422890436
  C        10.4375989018        7.5337282408        8.6618283591
  C         9.6479118224        8.6180914922        8.3332699144
  C        10.0879215005       10.0269216490        8.7171202834
  N         9.3069019121       10.2856609674       10.0945088372
  C         9.1993435630       11.7619752538       10.3168232131
  O        11.6044815113        9.4263027783       11.0753610604
  O        12.2547640966        6.6449058122        9.9473568334
  C        10.1222994673        6.2275698288        8.0864723194
  O         9.2132886728        6.1979124477        7.1499511655
  O         8.5376112472        8.5024773581        7.7373333192
  O        14.2496541538        8.5957839846       10.8656219792
  O        14.2101611512        8.4409489860        6.1605855800
  O        16.4461734435        9.0214620436        9.9965367990
  O        18.8312544257        8.9653422780        9.0946723927
  N        10.7483800397        5.0736061994        8.3351543312
  C         7.9695448685        9.5860597649       10.3557571578
  H        16.5802964090        9.7785622810        4.4510627390
  H        19.1310813490        9.7450376735        4.7191239428
  H         9.6834916777       10.6824812357        8.0086896468
  H        14.7246183949        8.0387786025        5.3904811211
  H        14.3024043998       11.4646734908        7.5519702100
  H        11.9829954184       11.2324853504        7.0362750217
  H        12.1702325021        9.4693279237        6.8155713299
  H        18.1710065386        8.8571674846        9.8600014172
  H        15.2275054410        8.5810563071       10.6865319682
  H         8.2410911711        8.5733479438       10.6882004938
  H         7.5352400103       10.2440760147       11.1140492484
  H         7.4194784918        9.5621587609        9.4289475274
  H        10.1644822479       12.2711571803       10.0817596495
  H         8.4333208809       12.1381556427        9.6407516329
  H         9.0090584635       11.9960940149       11.3948573597
  H        10.4920745780        4.2775315783        7.6747956348
  H        11.5085146179        5.0073498968        9.0795454190
  H        12.0049693209        8.9751580930       11.8144168154
  H        11.9396791016       11.0583911733        9.4107080081
  C        14.3218624862       10.6377450449        5.0309015458
  H        20.1198308022        9.2661767481        6.9680760630
  H         8.8054090563        7.1688035793        7.0838701153
  H        14.6045418776       10.1845207447        4.0559069879
  H        13.2156471372       10.9032172034        5.1308189408
  H        14.8905903807       11.7053823302        4.9964916417
  H         9.9480936009        9.8641908013       10.7938392698
      57
 i =     1715, time =      857.500, E =      -287.9741939312
  C        17.0498878496        9.7563217854        5.4139849215
  C        16.2420424282        9.8417953095        6.5132558708
  C        16.8340355046        9.5856071681        7.7850915030
  C        18.2143283729        9.3319920796        7.9399849873
  C        19.0227748005        9.3917924810        6.8003021947
  C        18.4480257800        9.6685477531        5.5556646592
  C        15.9672879961        9.4168670106        8.8941848117
  C        14.5322895940        9.6950482898        8.7754722380
  C        13.9511061344       10.3615790400        7.5876665878
  C        14.7120939658        9.7876644342        6.3212430996
  C        13.7257773046        9.1082245088        9.7418311646
  C        12.1788299543        9.0304686091        9.7281236594
  C        11.6088716552       10.1314396463        8.8765235133
  C        12.3693107678       10.2884953904        7.4693169702
  C        11.6321670823        7.6493929386        9.4431877623
  C        10.4356479351        7.5305961289        8.6654037063
  C         9.6471144360        8.6145452905        8.3347727996
  C        10.0840205555       10.0270794407        8.7211468549
  N         9.3064683089       10.2870127806       10.0977690792
  C         9.2022398987       11.7626955627       10.3214432348
  O        11.6055490962        9.4242972131       11.0766939086
  O        12.2538110547        6.6449381963        9.9427407905
  C        10.1213019332        6.2243087126        8.0870640536
  O         9.2163037163        6.1990389182        7.1510823782
  O         8.5363320402        8.5074048045        7.7288531997
  O        14.2493666736        8.5964502591       10.8689339662
  O        14.2095987596        8.4400308486        6.1557842495
  O        16.4448807831        9.0232412624        9.9964564680
  O        18.8295733688        8.9673083228        9.0937526090
  N        10.7490404147        5.0702776900        8.3347001066
  C         7.9689954408        9.5914317806       10.3555663465
  H        16.5748968131        9.7694574197        4.4501069524
  H        19.1441176916        9.7360992077        4.7095023226
  H         9.6772125109       10.6889942774        8.0125431164
  H        14.7272977443        8.0458166742        5.3867896794
  H        14.3071892995       11.4657417531        7.5519807147
  H        11.9860456041       11.2433981374        7.0281842921
  H        12.1578061508        9.4722329923        6.8173728254
  H        18.1739881758        8.8618916807        9.8750056017
  H        15.2418309831        8.5746068757       10.6915485361
  H         8.2242592350        8.5788403214       10.6851517643
  H         7.5361083152       10.2442588806       11.1290585506
  H         7.4180586087        9.5622606837        9.4376300535
  H        10.1697522488       12.2710026319       10.0784953026
  H         8.4441808517       12.1352414393        9.6433933942
  H         9.0009702786       11.9965989489       11.3950455063
  H        10.4974858962        4.2774767950        7.6758873129
  H        11.5156974749        5.0062645758        9.0886382019
  H        12.0156458386        8.9719703321       11.8084411764
  H        11.9414971857       11.0575154343        9.4048241558
  C        14.3243862128       10.6375704896        5.0292412965
  H        20.1311800122        9.2575362924        6.9736195926
  H         8.8169012266        7.1644142745        7.0758247665
  H        14.6053554365       10.1895752759        4.0564396411
  H        13.2127195069       10.9040931590        5.1297362774
  H        14.9011471609       11.6994767975        5.0007463140
  H         9.9490277673        9.8569483559       10.8002396358
      57
 i =     1716, time =      858.000, E =      -287.9749468990
  C        17.0500042192        9.7550659838        5.4110041130
  C        16.2424108853        9.8421557172        6.5078452173
  C        16.8319486434        9.5899840587        7.7877063140
  C        18.2137748366        9.3330316136        7.9372268713
  C        19.0223238670        9.3913094486        6.8031879040
  C        18.4476098649        9.6668200378        5.5554982668
  C        15.9684380636        9.4180440438        8.8931123025
  C        14.5315150585        9.6934720458        8.7754274605
  C        13.9488873289       10.3623399187        7.5895424734
  C        14.7150315801        9.7889527412        6.3199020847
  C        13.7261200921        9.1056771102        9.7396063492
  C        12.1809346542        9.0284140844        9.7260926588
  C        11.6121229226       10.1290014236        8.8775530946
  C        12.3676855441       10.2921055346        7.4689924735
  C        11.6321978916        7.6494590929        9.4443176207
  C        10.4338540290        7.5270821474        8.6691354814
  C         9.6462214655        8.6111849938        8.3360816058
  C        10.0801329786       10.0268679720        8.7255665313
  N         9.3061545484       10.2884444503       10.1009943499
  C         9.2053536675       11.7635114185       10.3261816966
  O        11.6066090438        9.4223352846       11.0778711719
  O        12.2526862847        6.6452038965        9.9379533074
  C        10.1204554295        6.2211049169        8.0876005859
  O         9.2192537592        6.2001167954        7.1521414010
  O         8.5350668061        8.5124083291        7.7202520016
  O        14.2488117397        8.5970790115       10.8722132042
  O        14.2092001015        8.4390383061        6.1508428722
  O        16.4436537590        9.0249096918        9.9965459307
  O        18.8278211660        8.9692883481        9.0929231044
  N        10.7497934344        5.0668044489        8.3342627808
  C         7.9686889440        9.5969632047       10.3554314599
  H        16.5700033861        9.7609196303        4.4478146068
  H        19.1560231866        9.7269428541        4.6999087862
  H         9.6694117920       10.6981727025        8.0140335642
  H        14.7280440872        8.0539259950        5.3858530062
  H        14.3103128936       11.4636139248        7.5529283734
  H        11.9897268537       11.2526335012        7.0203338191
  H        12.1442917977        9.4732586218        6.8176086512
  H        18.1774747019        8.8674683780        9.8864019754
  H        15.2584550745        8.5689786420       10.6972381532
  H         8.2064748067        8.5844796953       10.6824782415
  H         7.5361116468       10.2428407913       11.1439137208
  H         7.4150526071        9.5624833784        9.4451479748
  H        10.1737095822       12.2695969801       10.0754002562
  H         8.4540900828       12.1329761525        9.6460586459
  H         8.9924025977       11.9964374904       11.3935307640
  H        10.5040582437        4.2799038400        7.6797698632
  H        11.5199175253        5.0063771239        9.0947042978
  H        12.0283917552        8.9667196988       11.8038777102
  H        11.9417260477       11.0558986549        9.3986513483
  C        14.3269346611       10.6379211141        5.0277784929
  H        20.1395290909        9.2492182013        6.9780445959
  H         8.8278588153        7.1591706067        7.0689376077
  H        14.6049209133       10.1942028233        4.0580775213
  H        13.2132363633       10.9036233785        5.1269412440
  H        14.9087635959       11.6880991874        5.0058200488
  H         9.9511134023        9.8505790389       10.8065252762
      57
 i =     1717, time =      858.500, E =      -287.9770741655
  C        17.0502426240        9.7539171487        5.4079286558
  C        16.2426966229        9.8422392963        6.5026768955
  C        16.8297935463        9.5943907601        7.7901907991
  C        18.2132611723        9.3339742168        7.9346070066
  C        19.0221765597        9.3909112064        6.8059820633
  C        18.4474309072        9.6649880912        5.5553267718
  C        15.9693825597        9.4193981554        8.8920639911
  C        14.5305663219        9.6917013612        8.7755398703
  C        13.9468501908       10.3633665634        7.5911416790
  C        14.7177618203        9.7904439509        6.3183487999
  C        13.7264917398        9.1031604901        9.7376130647
  C        12.1831150834        9.0265673115        9.7243053012
  C        11.6155371580       10.1268858891        8.8783436385
  C        12.3661157012       10.2958743059        7.4688528714
  C        11.6325496755        7.6490826247        9.4456461086
  C        10.4322348926        7.5232398161        8.6729617383
  C         9.6451905022        8.6080741713        8.3371652999
  C        10.0763036915       10.0263272937        8.7302780827
  N         9.3059876775       10.2899080355       10.1041733660
  C         9.2086720342       11.7644008466       10.3309671339
  O        11.6076614981        9.4204187971       11.0788875872
  O        12.2514174630        6.6456829532        9.9330637919
  C        10.1197885689        6.2179967633        8.0881152121
  O         9.2221066668        6.2011010838        7.1530928556
  O         8.5338673311        8.5174217046        7.7116523084
  O        14.2480562064        8.5976628557       10.8754010160
  O        14.2089619326        8.4380102504        6.1458320128
  O        16.4425091726        9.0264420808        9.9968139291
  O        18.8260130226        8.9712565563        9.0922133888
  N        10.7506591042        5.0632690096        8.3338977670
  C         7.9686079028        9.6026226475       10.3554177886
  H        16.5657923544        9.7530515593        4.4442943415
  H        19.1659590941        9.7176511942        4.6912897704
  H         9.6605621235       10.7092649189        8.0137153601
  H        14.7270845500        8.0627074902        5.3872561530
  H        14.3116913725       11.4584063385        7.5548293319
  H        11.9940318226       11.2597520104        7.0130906723
  H        12.1300526113        9.4726963825        6.8164402046
  H        18.1815854227        8.8738776341        9.8935768465
  H        15.2760200782        8.5644249964       10.7034766501
  H         8.1882516804        8.5898623521       10.6803175846
  H         7.5354213644       10.2396949134       11.1579859302
  H         7.4102744897        9.5630034651        9.4510083184
  H        10.1762382891       12.2669351866       10.0727040103
  H         8.4626364198       12.1315319345        9.6484669694
  H         8.9835606185       11.9957031019       11.3905920873
  H        10.5115491213        4.2842645507        7.6859746782
  H        11.5208180921        5.0077092510        9.0973600023
  H        12.0429096285        8.9596487323       11.8006062834
  H        11.9404634361       11.0536979943        9.3924885651
  C        14.3294578961       10.6387840715        5.0265630893
  H        20.1441749183        9.2414357712        6.9812227640
  H         8.8379365810        7.1535365104        7.0632374088
  H        14.6033636641       10.1981492985        4.0604649591
  H        13.2173056254       10.9018526218        5.1224961870
  H        14.9133869690       11.6717624884        5.0115757579
  H         9.9540260039        9.8453864087       10.8122953559
      57
 i =     1718, time =      859.000, E =      -287.9800450124
  C        17.0506042943        9.7528588617        5.4047139054
  C        16.2429016437        9.8420493693        6.4977596319
  C        16.8275801918        9.5988676823        7.7925063050
  C        18.2127544560        9.3348332864        7.9321515649
  C        19.0223615953        9.3905891809        6.8086674674
  C        18.4475426116        9.6630320271        5.5551032842
  C        15.9700927499        9.4209419140        8.8910465027
  C        14.5294490517        9.6897270850        8.7757940639
  C        13.9449874074       10.3646352790        7.5924628819
  C        14.7202782095        9.7921354827        6.3165693832
  C        13.7269113729        9.1006384564        9.7358734132
  C        12.1853834285        9.0249174695        9.7227496894
  C        11.6190957766       10.1250799710        8.8788797916
  C        12.3645744281       10.2998019761        7.4688556205
  C        11.6332009670        7.6482740220        9.4471624814
  C        10.4307712051        7.5190543544        8.6768938264
  C         9.6439649126        8.6052038981        8.3380213709
  C        10.0724897759       10.0255063533        8.7352564770
  N         9.3059865215       10.2913865955       10.1073577426
  C         9.2122310009       11.7653557788       10.3358133069
  O        11.6087394678        9.4184993467       11.0797777308
  O        12.2500096673        6.6463580388        9.9280457055
  C        10.1193104417        6.2149576997        8.0886515178
  O         9.2248904244        6.2019658282        7.1539238190
  O         8.5327563448        8.5224748867        7.7030050710
  O        14.2471485154        8.5982060599       10.8785075750
  O        14.2088617368        8.4369725972        6.1407335766
  O        16.4414386833        9.0278467833        9.9972703533
  O        18.8241361451        8.9732297376        9.0916241376
  N        10.7516617540        5.0597026940        8.3336498372
  C         7.9687234110        9.6084834507       10.3555692655
  H        16.5623666346        9.7457867924        4.4396697201
  H        19.1734617798        9.7081436778        4.6842363766
  H         9.6510622423       10.7215586692        8.0123165805
  H        14.7248216728        8.0718184750        5.3903360613
  H        14.3113601595       11.4503584753        7.5577112540
  H        11.9989803293       11.2646234685        7.0066062630
  H        12.1152275254        9.4710049549        6.8141588671
  H        18.1863776903        8.8811752002        9.8963686765
  H        15.2936199798        8.5611008876       10.7102137921
  H         8.1697322362        8.5947223608       10.6787342729
  H         7.5341831213       10.2347365307       11.1710099417
  H         7.4035955480        9.5640047778        9.4550481647
  H        10.1774073734       12.2630434415       10.0705447840
  H         8.4696965463       12.1309921239        9.6504576684
  H         8.9744529790       11.9945028638       11.3865710945
  H        10.5197944120        4.2898440821        7.6939408816
  H        11.5183372070        5.0102361680        9.0965434911
  H        12.0589978065        8.9510602314       11.7981575694
  H        11.9378357972       11.0511039476        9.3865399828
  C        14.3319627284       10.6401327985        5.0256152559
  H        20.1448268227        9.2342081114        6.9831506412
  H         8.8470041553        7.1479038249        7.0586033433
  H        14.6008160848       10.2012386725        4.0632575540
  H        13.2248380739       10.8988609346        5.1164382974
  H        14.9152508442       11.6509704747        5.0179772664
  H         9.9575070096        9.8415172974       10.8173167692
      57
 i =     1719, time =      859.500, E =      -287.9830545038
  C        17.0510855443        9.7518897156        5.4013568128
  C        16.2430249470        9.8415905190        6.4931640427
  C        16.8253491086        9.6033941991        7.7945853191
  C        18.2122300439        9.3356112687        7.9299150137
  C        19.0228862042        9.3903418416        6.8111895518
  C        18.4479841423        9.6609562787        5.5547975127
  C        15.9705287169        9.4226666701        8.8900843963
  C        14.5281837986        9.6875658971        8.7761703613
  C        13.9433114822       10.3660918149        7.5934880603
  C        14.7225395254        9.7940022312        6.3145734056
  C        13.7273900414        9.0981097403        9.7344341204
  C        12.1877212338        9.0234772425        9.7214352824
  C        11.6227322552       10.1235910267        8.8791375373
  C        12.3630566508       10.3038180356        7.4689564229
  C        11.6341211362        7.6470583378        9.4488350573
  C        10.4294629342        7.5145696175        8.6808883743
  C         9.6425089515        8.6026003966        8.3386372070
  C        10.0686957876       10.0244691521        8.7404054775
  N         9.3061676990       10.2928463986       10.1105523063
  C         9.2160036223       11.7663539435       10.3406581078
  O        11.6098703156        9.4165468497       11.0805736561
  O        12.2484867591        6.6472003362        9.9229409126
  C        10.1190342215        6.2120027492        8.0892442382
  O         9.2275948687        6.2026719167        7.1546110048
  O         8.5317687142        8.5275269258        7.6943772447
  O        14.2461388154        8.5987048312       10.8815036865
  O        14.2088685493        8.4359712965        6.1356106729
  O        16.4404483348        9.0291129510        9.9979182198
  O        18.8222097084        8.9752001666        9.0911518686
  N        10.7528015843        5.0562017251        8.3335648426
  C         7.9689997838        9.6145294858       10.3559073030
  H        16.5598946495        9.7391647812        4.4341663404
  H        19.1781039567        9.6984858990        4.6792673312
  H         9.6414613759       10.7341281585        8.0106237941
  H        14.7218317179        8.0807042320        5.3941886828
  H        14.3094123640       11.4399766130        7.5615583216
  H        12.0044818523       11.2671689783        7.0010623850
  H        12.1001897070        9.4687518994        6.8111631718
  H        18.1917153157        8.8892875492        9.8947898839
  H        15.3102756152        8.5592122196       10.7172708517
  H         8.1512917874        8.5987826100       10.6777849991
  H         7.5325261038       10.2280194665       11.1826176861
  H         7.3951094118        9.5656620471        9.4572469014
  H        10.1773692433       12.2580548963       10.0690607730
  H         8.4751522759       12.1313986088        9.6519266243
  H         8.9651872736       11.9929712298       11.3819339196
  H        10.5284753925        4.2956646034        7.7028542218
  H        11.5126400013        5.0138566309        9.0923895936
  H        12.0761208077        8.9414827712       11.7959349186
  H        11.9340178276       11.0483935602        9.3811115342
  C        14.3344257933       10.6418996056        5.0249662681
  H        20.1414089377        9.2276252086        6.9838274411
  H         8.8548075573        7.1427508664        7.0549779666
  H        14.5974497347       10.2032482433        4.0660814602
  H        13.2354470616       10.8948098783        5.1089111388
  H        14.9147112668       11.6267451599        5.0249043343
  H         9.9612897194        9.8391369981       10.8213434840
      57
 i =     1720, time =      860.000, E =      -287.9852873092
  C        17.0516875800        9.7509959630        5.3978159172
  C        16.2430682872        9.8408642536        6.4888955592
  C        16.8231141666        9.6080032161        7.7963915649
  C        18.2116590566        9.3363219063        7.9279162115
  C        19.0237398530        9.3901665048        6.8135261492
  C        18.4487820604        9.6587400514        5.5543900537
  C        15.9706591775        9.4245816750        8.8891939513
  C        14.5267772321        9.6852099799        8.7766513300
  C        13.9418063276       10.3676828758        7.5942168657
  C        14.7245349324        9.7960395105        6.3123487377
  C        13.7279410555        9.0955437862        9.7333206529
  C        12.1901372063        9.0222402280        9.7203528370
  C        11.6264238021       10.1224012947        8.8790993365
  C        12.3615405947       10.3078865319        7.4691132256
  C        11.6352860300        7.6454559488        9.4506493542
  C        10.4282912099        7.5097819425        8.6849481237
  C         9.6407774594        8.6002508215        8.3390130800
  C        10.0648801441       10.0232673122        8.7456912975
  N         9.3065446735       10.2942755782       10.1137960241
  C         9.2199903234       11.7673842686       10.3454893327
  O        11.6110998735        9.4145029121       11.0813210887
  O        12.2468559367        6.6481856154        9.9177320420
  C        10.1189635852        6.2091107763        8.0899317904
  O         9.2302433440        6.2031916856        7.1551423165
  O         8.5309235308        8.5325993678        7.6857253991
  O        14.2450556420        8.5991617269       10.8844004937
  O        14.2089423139        8.4350439236        6.1304752257
  O        16.4395307301        9.0302471326        9.9987645725
  O        18.8202366096        8.9771856739        9.0907726976
  N        10.7540784792        5.0528312792        8.3336795761
  C         7.9693972472        9.6208021118       10.3564349516
  H        16.5585103436        9.7331439862        4.4279752586
  H        19.1796947543        9.6886413540        4.6766449059
  H         9.6321689384       10.7462256542        8.0093690811
  H        14.7187753684        8.0888622302        5.3977986782
  H        14.3059972820       11.4278366462        7.5663832049
  H        12.0104633676       11.2674906155        6.9965016092
  H        12.0851522749        9.4665138261        6.8078554833
  H        18.1973831256        8.8982009891        9.8891181553
  H        15.3253995171        8.5589166158       10.7245212201
  H         8.1330611032        8.6019092403       10.6774663471
  H         7.5305298934       10.2196139415       11.1926831640
  H         7.3849674335        9.5681652835        9.4578283827
  H        10.1763887799       12.2521098409       10.0683326365
  H         8.4790800903       12.1327332359        9.6528862537
  H         8.9557402602       11.9912346251       11.3771438047
  H        10.5373453381        4.3006788307        7.7118903786
  H        11.5040726505        5.0184603366        9.0852287150
  H        12.0938765114        8.9313911995       11.7932554878
  H        11.9291600158       11.0458463741        9.3764462016
  C        14.3368560439       10.6440045582        5.0246309905
  H        20.1340836605        9.2216577304        6.9833058106
  H         8.8612161004        7.1384644811        7.0522542364
  H        14.5934048931       10.2040054050        4.0686348980
  H        13.2486323753       10.8898690181        5.1000105646
  H        14.9123326458       11.6001396977        5.0323180423
  H         9.9651957579        9.8383201553       10.8242575961
      57
 i =     1721, time =      860.500, E =      -287.9860920771
  C        17.0523999783        9.7501826154        5.3941264874
  C        16.2430333043        9.8398873806        6.4850408300
  C        16.8209347272        9.6126309554        7.7978559682
  C        18.2110274748        9.3369651397        7.9262088537
  C        19.0248727027        9.3900668885        6.8156075269
  C        18.4499311195        9.6564079258        5.5538834380
  C        15.9704525136        9.4266549353        8.8884131729
  C        14.5252652075        9.6827006158        8.7772084021
  C        13.9404804282       10.3693076041        7.5946363958
  C        14.7262134020        9.7981998589        6.3099302481
  C        13.7285631535        9.0929649158        9.7325796115
  C        12.1925890294        9.0212257606        9.7195148517
  C        11.6300722993       10.1215151210        8.8787506388
  C        12.3600391042       10.3118789617        7.4692865307
  C        11.6366447525        7.6435272186        9.4525514321
  C        10.4272597123        7.5047914337        8.6889903795
  C         9.6387676025        8.5981862900        8.3391447176
  C        10.0610832999       10.0219707453        8.7509768427
  N         9.3071189913       10.2956371575       10.1170557112
  C         9.2240931816       11.7684144363       10.3501892093
  O        11.6124497954        9.4123530099       11.0820471268
  O        12.2451592265        6.6492647239        9.9125113756
  C        10.1190997221        6.2063202020        8.0907347835
  O         9.2328036673        6.2034906065        7.1554959176
  O         8.5302556800        8.5376118415        7.6771782138
  O        14.2439410373        8.5995698293       10.8871517216
  O        14.2090378164        8.4342478263        6.1254527557
  O        16.4386965470        9.0312336778        9.9997962153
  O        18.8182689974        8.9791644047        9.0904565889
  N        10.7554500071        5.0497296780        8.3340147163
  C         7.9698635649        9.6271968066       10.3571264740
  H        16.5583677180        9.7278126816        4.4214191220
  H        19.1781657733        9.6787862572        4.6765098025
  H         9.6237287974       10.7569408271        8.0092174134
  H        14.7164192470        8.0956184100        5.4000320191
  H        14.3014008048       11.4149340086        7.5720895105
  H        12.0166869878       11.2658112086        6.9929959192
  H        12.0706434407        9.4648876789        6.8046959330
  H        18.2029062614        8.9076908213        9.8799979085
  H        15.3382574389        8.5603548053       10.7316739732
  H         8.1155226769        8.6040094196       10.6777318080
  H         7.5282807048       10.2098442716       11.2009688862
  H         7.3736578396        9.5716493530        9.4571699031
  H        10.1748441897       12.2455246397       10.0684215704
  H         8.4815820105       12.1348974561        9.6534182299
  H         8.9462711199       11.9894554551       11.3727739473
  H        10.5459767800        4.3037093906        7.7200183419
  H        11.4933901274        5.0238069259        9.0757672489
  H        12.1114925814        8.9214591989       11.7895356335
  H        11.9235159727       11.0438042334        9.3728754778
  C        14.3392122473       10.6462911269        5.0246225025
  H        20.1234111768        9.2163617068        6.9816834857
  H         8.8659938449        7.1354670491        7.0503941098
  H        14.5889017446       10.2033563257        4.0706327175
  H        13.2634106414       10.8843559726        5.0900431555
  H        14.9089467149       11.5730766054        5.0400317057
  H         9.9690131462        9.8391063064       10.8259557284
      57
 i =     1722, time =      861.000, E =      -287.9852600304
  C        17.0532254147        9.7494375224        5.3902607443
  C        16.2429235998        9.8386634296        6.4815949110
  C        16.8188250492        9.6173016922        7.7989510588
  C        18.2103142765        9.3375556748        7.9247995371
  C        19.0262287442        9.3900462915        6.8174115114
  C        18.4514255984        9.6539415481        5.5532860430
  C        15.9698840753        9.4288899565        8.8877646241
  C        14.5236555196        9.6800335433        8.7778219695
  C        13.9393065751       10.3708838115        7.5947507920
  C        14.7275647804        9.8004748757        6.3073109750
  C        13.7292622053        9.0903499965        9.7322320444
  C        12.1950806726        9.0204291708        9.7189119489
  C        11.6336543258       10.1209132135        8.8780805078
  C        12.3585399664       10.3157423801        7.4694488323
  C        11.6381666014        7.6413082600        9.4545210326
  C        10.4263475510        7.4996098370        8.6930106624
  C         9.6364503817        8.5963872463        8.3390388837
  C        10.0572765952       10.0206164541        8.7562369415
  N         9.3078946286       10.2969271348       10.1203560016
  C         9.2282780493       11.7694332560       10.3547336211
  O        11.6139631337        9.4100472160       11.0827856029
  O        12.2434090624        6.6504031258        9.9072716678
  C        10.1194365139        6.2036128499        8.0916812100
  O         9.2352938838        6.2035518765        7.1556621648
  O         8.5297812364        8.5425849929        7.6686924533
  O        14.2428082972        8.5999314147       10.8897694258
  O        14.2091148174        8.4336174446        6.1205668205
  O        16.4379376356        9.0320806950       10.0010134555
  O        18.8163273782        8.9811544536        9.0901521300
  N        10.7568792622        5.0469597576        8.3345693377
  C         7.9703526567        9.6337146029       10.3579529813
  H        16.5595706372        9.7231451344        4.4146819694
  H        19.1736414539        9.6689094021        4.6787704492
  H         9.6164219034       10.7657315473        8.0106767908
  H        14.7153986628        8.1005365399        5.3999484526
  H        14.2959025250       11.4021692601        7.5786661438
  H        12.0229953923       11.2624827993        6.9904624819
  H        12.0568839677        9.4643526999        6.8020322705
  H        18.2077710404        8.9176844582        9.8682196090
  H        15.3485669022        8.5636269813       10.7385803225
  H         8.0987734680        8.6051651622       10.6784774966
  H         7.5257913038       10.1989458134       11.2075368056
  H         7.3615636932        9.5762865237        9.4557688710
  H        10.1731693333       12.2385430505       10.0693402776
  H         8.4829260250       12.1377744571        9.6536960507
  H         8.9367530652       11.9877518541       11.3692660384
  H        10.5541614825        4.3038125061        7.7264928748
  H        11.4814263840        5.0297246070        9.0648161514
  H        12.1285900807        8.9121032933       11.7842582898
  H        11.9172364157       11.0425339782        9.3706094373
  C        14.3414995737       10.6486123464        5.0249358640
  H        20.1100603681        9.2116332673        6.9790835198
  H         8.8690790489        7.1339905297        7.0493264183
  H        14.5840731971       10.2012167573        4.0719373432
  H        13.2788654048       10.8785319234        5.0791614827
  H        14.9055512803       11.5472526503        5.0480134094
  H         9.9726585966        9.8414613100       10.8264724149
      57
 i =     1723, time =      861.500, E =      -287.9831058028
  C        17.0541580832        9.7487584857        5.3862460429
  C        16.2427451902        9.8372109419        6.4785887316
  C        16.8168229947        9.6219797347        7.7996414424
  C        18.2095113914        9.3381014402        7.9237054448
  C        19.0277140209        9.3901117367        6.8188949824
  C        18.4532264075        9.6513535448        5.5526266802
  C        15.9689408429        9.4312614615        8.8872799998
  C        14.5219750344        9.6772375636        8.7784647948
  C        13.9382682432       10.3723017878        7.5945638334
  C        14.7285636107        9.8028280653        6.3045175939
  C        13.7300321868        9.0877110004        9.7323004270
  C        12.1975838446        9.0198560208        9.7185421405
  C        11.6371051755       10.1205869034        8.8770910288
  C        12.3570545015       10.3193753276        7.4695811928
  C        11.6397987037        7.6388693468        9.4565110703
  C        10.4255440873        7.4943177080        8.6969540590
  C         9.6338334032        8.5948529488        8.3387067922
  C        10.0534843531       10.0192466250        8.7613905557
  N         9.3088619294       10.2981301151       10.1236755167
  C         9.2324486579       11.7704186627       10.3590462116
  O        11.6156597537        9.4075708194       11.0835508967
  O        12.2416427680        6.6515476495        9.9020732679
  C        10.1199591928        6.2010048563        8.0927819070
  O         9.2376984830        6.2033663038        7.1556302177
  O         8.5295200600        8.5474762588        7.6603257454
  O        14.2416792223        8.6002443308       10.8922342693
  O        14.2091435942        8.4331856811        6.1158889398
  O        16.4372547704        9.0327871740       10.0023989471
  O        18.8144687534        8.9831498903        9.0897997947
  N        10.7582907011        5.0445968173        8.3353037930
  C         7.9708140582        9.6402611047       10.3588676545
  H        16.5621820536        9.7191788018        4.4079974825
  H        19.1664522368        9.6591227043        4.6831346000
  H         9.6105371803       10.7720852713        8.0141007509
  H        14.7161691451        8.1032723342        5.3969015778
  H        14.2898890655       11.3906884564        7.5860187545
  H        12.0291247199       11.2580004841        6.9887924976
  H        12.0442386202        9.4652949862        6.8001764122
  H        18.2112632076        8.9279745660        9.8549339097
  H        15.3560298468        8.5687600846       10.7450216102
  H         8.0830945999        8.6055471711       10.6795455563
  H         7.5230717490       10.1873468947       11.2124599459
  H         7.3492647003        9.5821782010        9.4541827516
  H        10.1718651608       12.2315222226       10.0710642321
  H         8.4834201772       12.1411850677        9.6539367542
  H         8.9272887634       11.9862434870       11.3670242503
  H        10.5616765730        4.3003385226        7.7307284966
  H        11.4693876609        5.0359667477        9.0535454238
  H        12.1446549982        8.9037654889       11.7771275809
  H        11.9105291813       11.0422628238        9.3698420908
  C        14.3436944244       10.6507709808        5.0255514283
  H        20.0950988923        9.2073826889        6.9756915465
  H         8.8704215872        7.1341616969        7.0490212757
  H        14.5791008167       10.1975904845        4.0725037956
  H        13.2937492090       10.8727568498        5.0676564923
  H        14.9033359476       11.5248565727        5.0561462637
  H         9.9760517855        9.8452743619       10.8259064722
      57
 i =     1724, time =      862.000, E =      -287.9804932915
  C        17.0551965290        9.7481401515        5.3821036304
  C        16.2425054296        9.8355462509        6.4760263983
  C        16.8149531279        9.6266465819        7.7999078523
  C        18.2086139779        9.3386136122        7.9229272488
  C        19.0292200567        9.3902725606        6.8200280437
  C        18.4552825376        9.6486485654        5.5519454009
  C        15.9676173399        9.4337510331        8.8869856522
  C        14.5202430228        9.6743316304        8.7791127798
  C        13.9373408967       10.3734600053        7.5940841004
  C        14.7291960053        9.8052318595        6.3015694415
  C        13.7308658425        9.0850524076        9.7327968373
  C        12.2000797696        9.0195064867        9.7183979583
  C        11.6403809793       10.1205271475        8.8757915106
  C        12.3555927349       10.3226981580        7.4696767301
  C        11.6414909516        7.6362796761        9.4584809298
  C        10.4248329607        7.4889789734        8.7007835185
  C         9.6309248881        8.5935693228        8.3381643735
  C        10.0497213085       10.0178864917        8.7663895251
  N         9.3100079046       10.2992418537       10.1270015494
  C         9.2365206246       11.7713562075       10.3630812607
  O        11.6175572715        9.4049093380       11.0843488083
  O        12.2398954193        6.6526459889        9.8969568610
  C        10.1206469228        6.1984999486        8.0940428177
  O         9.2400103151        6.2029378744        7.1553934532
  O         8.5294851558        8.5522608330        7.6521014393
  O        14.2405665307        8.6005086448       10.8945405290
  O        14.2091134663        8.4329665546        6.1114463876
  O        16.4366439278        9.0333586675       10.0039364205
  O        18.8127436376        8.9851526539        9.0893323879
  N        10.7595969971        5.0426664711        8.3361438505
  C         7.9712040305        9.6467574112       10.3598232212
  H        16.5662194682        9.7159267536        4.4015237442
  H        19.1570877936        9.6494927347        4.6891231235
  H         9.6062303227       10.7757018356        8.0196840702
  H        14.7188661802        8.1037427082        5.3907144256
  H        14.2837388928       11.3815656528        7.5940731959
  H        12.0348217524       11.2529375982        6.9878086728
  H        12.0329615396        9.4679622574        6.7993359307
  H        18.2126113260        8.9383933891        9.8413949204
  H        15.3605197346        8.5757354842       10.7508405469
  H         8.0686684519        8.6054172133       10.6807443225
  H         7.5200946270       10.1754829642       11.2159431873
  H         7.3372957544        9.5894103574        9.4529463512
  H        10.1714303879       12.2247973809       10.0735461828
  H         8.4834140674       12.1449443815        9.6543770677
  H         8.9179658066       11.9850122406       11.3663028207
  H        10.5684566534        4.2931154488        7.7325408276
  H        11.4585876484        5.0423253442        9.0432423733
  H        12.1593557539        8.8967280739       11.7680235387
  H        11.9035524878       11.0431151115        9.3706781871
  C        14.3457876833       10.6525805598        5.0264373934
  H        20.0797600669        9.2034509970        6.9717174070
  H         8.8700635371        7.1359371793        7.0494662396
  H        14.5741378106       10.1925567670        4.0724089225
  H        13.3068330927       10.8673736801        5.0557714018
  H        14.9034698407       11.5078644897        5.0643556761
  H         9.9791809057        9.8503795578       10.8244418824
      57
 i =     1725, time =      862.500, E =      -287.9784820973
  C        17.0563683277        9.7475620869        5.3777559362
  C        16.2422063447        9.8336420011        6.4738400357
  C        16.8131879170        9.6314023356        7.7997437173
  C        18.2075983508        9.3391168938        7.9224397069
  C        19.0306637392        9.3905454155        6.8208116126
  C        18.4575828954        9.6457620224        5.5512771021
  C        15.9658790407        9.4364045642        8.8868989491
  C        14.5184322248        9.6712588642        8.7797595968
  C        13.9364782993       10.3742949703        7.5933070959
  C        14.7294656399        9.8077217083        6.2984108735
  C        13.7317746642        9.0823128055        9.7337432915
  C        12.2026131272        9.0193725317        9.7184683995
  C        11.6435263920       10.1207310425        8.8741638382
  C        12.3541313468       10.3257221610        7.4697411186
  C        11.6432339688        7.6335465097        9.4604388645
  C        10.4241789230        7.4835229411        8.7045612234
  C         9.6276643980        8.5924873871        8.3374157583
  C        10.0459107599       10.0165142502        8.7713238831
  N         9.3113458199       10.3002908116       10.1304033646
  C         9.2405137013       11.7722595764       10.3669086056
  O        11.6197158905        9.4019869970       11.0851947743
  O        12.2381610704        6.6536703831        9.8918332987
  C        10.1214924438        6.1960376976        8.0954963821
  O         9.2422786869        6.2022683989        7.1549397689
  O         8.5296871583        8.5570334008        7.6438346788
  O        14.2394513876        8.6007311543       10.8967427246
  O        14.2090333712        8.4329538690        6.1071268847
  O        16.4360846367        9.0338166112       10.0056479319
  O        18.8111565746        8.9872153302        9.0886709072
  N        10.7607350154        5.0411081840        8.3370091089
  C         7.9714948618        9.6532855278       10.3607980165
  H        16.5717733841        9.7133221380        4.3951987938
  H        19.1459316621        9.6398304772        4.6962462304
  H         9.6034688961       10.7765078765        8.0276379854
  H        14.7233710744        8.1021008749        5.3815202790
  H        14.2776416195       11.3755316046        7.6029710251
  H        12.0399729807       11.2477845117        6.9872766872
  H        12.0229718930        9.4725532075        6.7996121135
  H        18.2110545399        8.9490571203        9.8285166907
  H        15.3620883270        8.5846831747       10.7560638207
  H         8.0552972911        8.6050823866       10.6818915863
  H         7.5167307991       10.1635097326       11.2183478010
  H         7.3258563117        9.5982377764        9.4525045889
  H        10.1723242284       12.2185164407       10.0768011880
  H         8.4832559878       12.1489683716        9.6552596920
  H         8.9086671229       11.9840763881       11.3671998974
  H        10.5747249338        4.2822516828        7.7321609726
  H        11.4501007534        5.0487901815        9.0349715561
  H        12.1728489787        8.8909806504       11.7567611629
  H        11.8962522074       11.0451364394        9.3731765844
  C        14.3478353023       10.6539272372        5.0275788147
  H        20.0650294507        9.1995396124        6.9672842012
  H         8.8680882797        7.1391870387        7.0506893612
  H        14.5692031830       10.1861241741        4.0718179768
  H        13.3172825834       10.8625738160        5.0434198439
  H        14.9069358947       11.4974641481        5.0727770184
  H         9.9821598603        9.8567051969       10.8222842555
      57
 i =     1726, time =      863.000, E =      -287.9781206423
  C        17.0576658240        9.7470252761        5.3732783780
  C        16.2418597290        9.8315305079        6.4720388423
  C        16.8115583640        9.6361841796        7.7991449945
  C        18.2064774144        9.3396189128        7.9222352893
  C        19.0319050513        9.3909420195        6.8212144821
  C        18.4600301739        9.6427251654        5.5506917415
  C        15.9637474579        9.4391807566        8.8870422487
  C        14.5165737540        9.6680632094        8.7803779077
  C        13.9356707268       10.3747253063        7.5922480175
  C        14.7293603684        9.8102502108        6.2950914756
  C        13.7327379604        9.0795256882        9.7351357312
  C        12.2051415433        9.0194560996        9.7187448470
  C        11.6464792295       10.1212026800        8.8722454500
  C        12.3527009264       10.3283565711        7.4697858445
  C        11.6449565432        7.6307727639        9.4623235097
  C        10.4235698331        7.4780659819        8.7082195189
  C         9.6241007765        8.5915979813        8.3364879577
  C        10.0421114285       10.0151434660        8.7761226981
  N         9.3128439024       10.3012719137       10.1338323239
  C         9.2443124165       11.7731155958       10.3704747360
  O        11.6221205757        9.3988296357       11.0860658537
  O        12.2364993047        6.6545523996        9.8867910730
  C        10.1224592726        6.1936422877        8.0971236816
  O         9.2444711380        6.2013854700        7.1542686859
  O         8.5301339419        8.5617236565        7.6356242395
  O        14.2383510061        8.6009100949       10.8988181677
  O        14.2089322466        8.4331332728        6.1029466290
  O        16.4355759436        9.0341655250       10.0074996709
  O        18.8097625183        8.9893194142        9.0877652721
  N        10.7616038242        5.0398895827        8.3377782965
  C         7.9716534507        9.6597015564       10.3617407162
  H        16.5787441148        9.7114038490        4.3891250247
  H        19.1338427310        9.6302671823        4.7036314350
  H         9.6022712759       10.7744764281        8.0378234711
  H        14.7291612178        8.0987081449        5.3701186926
  H        14.2719281551       11.3733677057        7.6125733681
  H        12.0442802394       11.2432240460        6.9869752321
  H        12.0145116706        9.4790299821        6.8010335292
  H        18.2059147778        8.9597463848        9.8175172519
  H        15.3607258075        8.5954364627       10.7605629841
  H         8.0432603149        8.6048773484       10.6827535638
  H         7.5129411900       10.1520045050       11.2199803801
  H         7.3155056182        9.6086285956        9.4532527929
  H        10.1749358750       12.2130194163       10.0807620794
  H         8.4832783237       12.1530536683        9.6567839761
  H         8.8996388946       11.9834596547       11.3696741222
  H        10.5805685626        4.2685736417        7.7301091624
  H        11.4452053696        5.0551713278        9.0299889646
  H        12.1849188409        8.8866258804       11.7436597186
  H        11.8887874823       11.0482199845        9.3772732862
  C        14.3498403476       10.6546951600        5.0289245933
  H        20.0524748415        9.1954583979        6.9626616636
  H         8.8646567613        7.1435884587        7.0527160689
  H        14.5644850082       10.1785430499        4.0709757944
  H        13.3240316582       10.8586912294        5.0309029494
  H        14.9142634955       11.4946907149        5.0812355396
  H         9.9850386490        9.8639540155       10.8197527374
      57
 i =     1727, time =      863.500, E =      -287.9798986919
  C        17.0590889076        9.7465265604        5.3687260064
  C        16.2414766974        9.8292340353        6.4706036647
  C        16.8100758937        9.6409607587        7.7981209989
  C        18.2052627661        9.3401311361        7.9222931534
  C        19.0328258284        9.3914733231        6.8212218991
  C        18.4625311818        9.6395527464        5.5502613081
  C        15.9612448631        9.4420552952        8.8874293955
  C        14.5146845235        9.6647680477        8.7809472139
  C        13.9349099718       10.3747105764        7.5909216459
  C        14.7288786032        9.8127877731        6.2916432531
  C        13.7337377699        9.0767088009        9.7369646495
  C        12.2076398583        9.0197546950        9.7192151533
  C        11.6492064469       10.1219502503        8.8700745445
  C        12.3513235897       10.3305517874        7.4698295823
  C        11.6465976993        7.6280465468        9.4640871146
  C        10.4229878442        7.4726878357        8.7117209418
  C         9.6202697725        8.5908799762        8.3354075861
  C        10.0383608700       10.0137662773        8.7807619905
  N         9.3144741612       10.3021918284       10.1372611782
  C         9.2478421487       11.7739242688       10.3737696922
  O        11.6247594312        9.3954553043       11.0869351632
  O        12.2349602983        6.6552304461        9.8818820499
  C        10.1235110467        6.1913190305        8.0989067243
  O         9.2465701420        6.2003220456        7.1533820658
  O         8.5308294434        8.5662993657        7.6275072368
  O        14.2372727604        8.6010460550       10.9007630985
  O        14.2088508439        8.4334777985        6.0988753767
  O        16.4351114587        9.0344163421       10.0094668038
  O        18.8085852603        8.9914581030        9.0865874107
  N        10.7621400744        5.0389374424        8.3383513442
  C         7.9716581788        9.6659119361       10.3626138102
  H        16.5870140947        9.7101808681        4.3833012304
  H        19.1217148973        9.6208506534        4.7103275818
  H         9.6025303670       10.7697748670        8.0499872558
  H        14.7355381652        8.0940741790        5.3575490050
  H        14.2667730777       11.3754043355        7.6227918478
  H        12.0475200227       11.2398561121        6.9866875410
  H        12.0076728333        9.4872319525        6.8035216478
  H        18.1968070716        8.9703465239        9.8091504248
  H        15.3565364753        8.6078272211       10.7643008464
  H         8.0327118371        8.6051208869       10.6831118639
  H         7.5086667984       10.1414417236       11.2212027058
  H         7.3066394080        9.6205648946        9.4554583982
  H        10.1795148291       12.2085317803       10.0853986244
  H         8.4837715977       12.1570470372        9.6591033504
  H         8.8910989118       11.9831426307       11.3735308738
  H        10.5861705823        4.2531675312        7.7271358210
  H        11.4446930931        5.0613644953        9.0290674154
  H        12.1955923822        8.8835884235       11.7291467180
  H        11.8812437308       11.0521507943        9.3828202717
  C        14.3518403639       10.6548631514        5.0304295310
  H        20.0434222120        9.1909945037        6.9580753305
  H         8.8599767067        7.1487377427        7.0555788693
  H        14.5601340382       10.1700764390        4.0701682229
  H        13.3264825909       10.8559480823        5.0184130089
  H        14.9253689169       11.4995079697        5.0895655865
  H         9.9879261398        9.8718284158       10.8172014317
      57
 i =     1728, time =      864.000, E =      -287.9834059318
  C        17.0606385391        9.7460622429        5.3641550450
  C        16.2410684092        9.8267735439        6.4695031549
  C        16.8087428054        9.6457062661        7.7966919362
  C        18.2039688679        9.3406656116        7.9225856574
  C        19.0333393329        9.3921453055        6.8208305276
  C        18.4649924983        9.6362580213        5.5500561666
  C        15.9584007426        9.4450075292        8.8880667393
  C        14.5127767447        9.6613920981        8.7814506234
  C        13.9341964362       10.3742501045        7.5893451861
  C        14.7280253139        9.8153095809        6.2880967471
  C        13.7347547557        9.0738788924        9.7392129224
  C        12.2100863049        9.0202635048        9.7198648059
  C        11.6516850012       10.1229850417        8.8676956170
  C        12.3500196898       10.3322851953        7.4698946239
  C        11.6480989569        7.6254523838        9.4656858126
  C        10.4224140123        7.4674597600        8.7150370191
  C         9.6162091598        8.5903088749        8.3342026760
  C        10.0346964249       10.0123610461        8.7852370155
  N         9.3162075705       10.3030615125       10.1406670047
  C         9.2510517477       11.7746936153       10.3768015143
  O        11.6276131845        9.3918882235       11.0877691815
  O        12.2335925060        6.6556456591        9.8771485743
  C        10.1246096543        6.1890680053        8.1008230629
  O         9.2485607938        6.1991156335        7.1522852856
  O         8.5317741847        8.5707421434        7.6195035684
  O        14.2362205139        8.6011403380       10.9025797791
  O        14.2088338407        8.4339548264        6.0948723555
  O        16.4346831018        9.0345827191       10.0115257031
  O        18.8076194769        8.9936255139        9.0851420586
  N        10.7623271365        5.0381635253        8.3386685250
  C         7.9714966436        9.6718423659       10.3633914748
  H        16.5964332083        9.7096511115        4.3776649210
  H        19.1104530614        9.6115984857        4.7153590413
  H         9.6040410304       10.7627408102        8.0637343404
  H        14.7417485119        8.0887634000        5.3449286000
  H        14.2622092465       11.3815105124        7.6335348467
  H        12.0495317650       11.2381611670        6.9862409237
  H        12.0024602608        9.4968688620        6.8068992038
  H        18.1837489151        8.9807841836        9.8036421609
  H        15.3497027373        8.6216550000       10.7672992915
  H         8.0237611666        8.6060850933       10.6827709367
  H         7.5038615785       10.1322307867       11.2223716270
  H         7.2995402427        9.6340061327        9.4592545270
  H        10.1861362604       12.2051837434       10.0907162955
  H         8.4849665863       12.1608335321        9.6623099882
  H         8.8832788212       11.9830761728       11.3784604658
  H        10.5917222124        4.2372341545        7.7240615699
  H        11.4487408593        5.0673049274        9.0323629916
  H        12.2050519705        8.8816626906       11.7137829393
  H        11.8736783182       11.0566265615        9.3895949662
  C        14.3538862691       10.6544941863        5.0320527706
  H        20.0388348965        9.1859766929        6.9537014624
  H         8.8542838704        7.1541886843        7.0593039875
  H        14.5562896040       10.1610061972        4.0696898350
  H        13.3245348939       10.8544641338        5.0061071804
  H        14.9395602826       11.5109461222        5.0975557627
  H         9.9909582643        9.8800194891       10.8150031998
      57
 i =     1729, time =      864.500, E =      -287.9875000483
  C        17.0623241203        9.7456261452        5.3595991355
  C        16.2406433383        9.8241557254        6.4686920404
  C        16.8075471936        9.6504230387        7.7948788062
  C        18.2026056870        9.3412372530        7.9230829279
  C        19.0334060284        9.3929595940        6.8200454526
  C        18.4673409655        9.6328360927        5.5501349768
  C        15.9552352072        9.4480353112        8.8889572693
  C        14.5108484846        9.6579325874        8.7818774386
  C        13.9335353844       10.3733770944        7.5875298513
  C        14.7268054825        9.8178077853        6.2844633074
  C        13.7357733542        9.0710381481        9.7418690033
  C        12.2124741410        9.0209791197        9.7206812976
  C        11.6539112995       10.1243257241        8.8651450592
  C        12.3488007194       10.3335703241        7.4700043121
  C        11.6494128451        7.6230562004        9.4670876350
  C        10.4218261553        7.4624190932        8.7181630253
  C         9.6119367804        8.5898561261        8.3328954732
  C        10.0311380767       10.0108858858        8.7895826721
  N         9.3180248579       10.3038985333       10.1440488791
  C         9.2539305627       11.7754422396       10.3796054979
  O        11.6306705958        9.3881393466       11.0885339129
  O        12.2324348723        6.6557447236        9.8726006340
  C        10.1257224959        6.1868740886        8.1028569374
  O         9.2504402796        6.1977987695        7.1509809551
  O         8.5329713206        8.5750682096        7.6115797158
  O        14.2351896414        8.6011950211       10.9042826741
  O        14.2089229554        8.4345344116        6.0908760579
  O        16.4342796416        9.0346808281       10.0136650070
  O        18.8068262112        8.9958280741        9.0834588392
  N        10.7621993061        5.0374754113        8.3387222052
  C         7.9711634259        9.6774684231       10.3640655368
  H        16.6068788070        9.7098034535        4.3720778227
  H        19.1008231518        9.6024580203        4.7178629281
  H         9.6065187432       10.7538298052        8.0786092963
  H        14.7471285009        8.0832883001        5.3332271782
  H        14.2581177999       11.3911619346        7.6447507786
  H        12.0502372454       11.2384437738        6.9855341390
  H        11.9987779145        9.5075866289        6.8109177643
  H        18.1671079028        8.9910610324        9.8006654440
  H        15.3404363289        8.6367689697       10.7696465416
  H         8.0164381484        8.6079808623       10.6815631455
  H         7.4984839026       10.1246557878       11.2238038593
  H         7.2943426262        9.6489665125        9.4646617309
  H        10.1947268076       12.2029928441       10.0967904514
  H         8.4870321023       12.1643593783        9.6664475060
  H         8.8763760897       11.9831913351       11.3841113315
  H        10.5974112187        4.2218441042        7.7216347360
  H        11.4569101900        5.0729795664        9.0394111192
  H        12.2136586639        8.8805269266       11.6981517659
  H        11.8660922552       11.0613150680        9.3973579304
  C        14.3560363227       10.6537105367        5.0337667338
  H        20.0391401422        9.1802908679        6.9496258999
  H         8.8477909783        7.1595222778        7.0639239858
  H        14.5530608860       10.1515666425        4.0698165092
  H        13.3185728700       10.8542497117        4.9940621678
  H        14.9557915296       11.5274555734        5.1049981541
  H         9.9942926751        9.8882679150       10.8135117608
      57
 i =     1730, time =      865.000, E =      -287.9908159709
  C        17.0641574202        9.7452119637        5.3550880938
  C        16.2402085878        9.8213822001        6.4681204510
  C        16.8064713577        9.6551201237        7.7927044653
  C        18.2011827516        9.3418618963        7.9237546835
  C        19.0330335143        9.3939098654        6.8188779297
  C        18.4695201696        9.6292766005        5.5505377199
  C        15.9517675702        9.4511426189        8.8901010639
  C        14.5088921322        9.6543795241        8.7822198027
  C        13.9329378330       10.3721487843        7.5854855842
  C        14.7252234760        9.8202795554        6.2807497831
  C        13.7367775567        9.0681861963        9.7449225540
  C        12.2147997574        9.0218996720        9.7216537065
  C        11.6558860063       10.1259946828        8.8624580348
  C        12.3476752171       10.3344455671        7.4701810614
  C        11.6504955019        7.6209165616        9.4682639672
  C        10.4212014646        7.4575937390        8.7211008233
  C         9.6074646978        8.5894939456        8.3315057961
  C        10.0277060268       10.0092848042        8.7938513324
  N         9.3199114688       10.3047214732       10.1474136208
  C         9.2564914133       11.7761944752       10.3822250511
  O        11.6339196541        9.3842188190       11.0891932366
  O        12.2315237056        6.6554759244        9.8682381757
  C        10.1268180945        6.1847190997        8.1049925295
  O         9.2522085390        6.1964010839        7.1494718077
  O         8.5344255779        8.5793060308        7.6036880684
  O        14.2341719114        8.6012119605       10.9058904245
  O        14.2091532348        8.4351921124        6.0868267101
  O        16.4338895271        9.0347276581       10.0158774848
  O        18.8061441441        8.9980762329        9.0815882240
  N        10.7618297218        5.0367894731        8.3385487391
  C         7.9706575620        9.6827875435       10.3646428749
  H        16.6182337330        9.7106286217        4.3663658457
  H        19.0934186528        9.5933552881        4.7171682249
  H         9.6096102571       10.7436168513        8.0940604188
  H        14.7511363694        8.0780844252        5.3232366579
  H        14.2542873828       11.4035421648        7.6563771565
  H        12.0496251445       11.2408292133        6.9845542550
  H        11.9964725573        9.5189498289        6.8152574839
  H        18.1475422775        9.0011874276        9.7995142268
  H        15.3289750014        8.6530268545       10.7714736021
  H         8.0107513727        8.6109525489       10.6793454461
  H         7.4925272032       10.1189208167       11.2257420827
  H         7.2910833869        9.6654776210        9.4715914404
  H        10.2050646997       12.2018964286       10.1037474226
  H         8.4900745301       12.1676146544        9.6715043230
  H         8.8705841432       11.9834101281       11.3901185125
  H        10.6033784886        4.2079031012        7.7204708495
  H        11.4682993109        5.0783891436        9.0492848525
  H        12.2218730798        8.8797884538       11.6828840939
  H        11.8584720134       11.0658711004        9.4058534692
  C        14.3583341719       10.6526623220        5.0355492486
  H        20.0442241021        9.1739219119        6.9458597956
  H         8.8406933531        7.1643469440        7.0694651298
  H        14.5505485475       10.1419668251        4.0707958019
  H        13.3093603799       10.8552360936        4.9823435742
  H        14.9728595691       11.5472561873        5.1116737226
  H         9.9980803051        9.8963435493       10.8130546857
      57
 i =     1731, time =      865.500, E =      -287.9923065508
  C        17.0661331580        9.7448173253        5.3506917954
  C        16.2397738413        9.8184775851        6.4677402483
  C        16.8055029321        9.6597660045        7.7902150429
  C        18.1997232083        9.3425499389        7.9245643000
  C        19.0322787278        9.3949717074        6.8173569732
  C        18.4714757183        9.6255988886        5.5512713206
  C        15.9480506433        9.4543080733        8.8914841320
  C        14.5069142334        9.6507514092        8.7824694301
  C        13.9324232042       10.3706491691        7.5832421266
  C        14.7232990879        9.8227019036        6.2769961862
  C        13.7377407183        9.0653491791        9.7483326339
  C        12.2170393162        9.0230153757        9.7227627677
  C        11.6575934485       10.1279987599        8.8596943743
  C        12.3466597851       10.3349649434        7.4704432255
  C        11.6512976645        7.6191036075        9.4691791095
  C        10.4205226728        7.4530505931        8.7238291260
  C         9.6028436441        8.5891995080        8.3300642666
  C        10.0244548167       10.0075052965        8.7980690290
  N         9.3218402328       10.3055405312       10.1507433757
  C         9.2587441306       11.7769707953       10.3846833736
  O        11.6373172908        9.3801733937       11.0897053030
  O        12.2309000667        6.6547937100        9.8640933517
  C        10.1278564206        6.1826023309        8.1071938527
  O         9.2538507492        6.1949622808        7.1477755493
  O         8.5361276510        8.5834443598        7.5958489825
  O        14.2331651112        8.6011924223       10.9074084513
  O        14.2095480207        8.4359045041        6.0827093380
  O        16.4335048561        9.0347405082       10.0181376373
  O        18.8055041534        9.0003625292        9.0796095365
  N        10.7613195734        5.0360419560        8.3382173334
  C         7.9699871277        9.6877665222       10.3651408851
  H        16.6302788767        9.7121112049        4.3603923909
  H        19.0886516186        9.5842956493        4.7129192104
  H         9.6128704749       10.7328867333        8.1092982694
  H        14.7533450998        8.0735394150        5.3156263319
  H        14.2504933275       11.4175316419        7.6682197623
  H        12.0477582924       11.2452285811        6.9833913353
  H        11.9953615088        9.5303437827        6.8194933136
  H        18.1260726877        9.0110680426        9.7992859279
  H        15.3157137912        8.6701348110       10.7729306786
  H         8.0067438630        8.6150402724       10.6760242534
  H         7.4860911696       10.1152006368       11.2283151180
  H         7.2897323151        9.6834252255        9.4797774986
  H        10.2166984449       12.2017752563       10.1116841045
  H         8.4941057900       12.1706014672        9.6773617701
  H         8.8661374114       11.9836503301       11.3960762390
  H        10.6096552314        4.1962504092        7.7210373184
  H        11.4816215379        5.0834914266        9.0606965473
  H        12.2301378418        8.8790246133       11.6687686684
  H        11.8508722906       11.0699191558        9.4147402927
  C        14.3607790259       10.6515142870        5.0373633260
  H        20.0534033210        9.1670235321        6.9423842282
  H         8.8332339079        7.1682675454        7.0758852703
  H        14.5488682517       10.1324794265        4.0728266978
  H        13.2980170307       10.8572831780        4.9711303748
  H        14.9894294316       11.5684102692        5.1173136051
  H        10.0024040302        9.9039791228       10.8139130885
      57
 i =     1732, time =      866.000, E =      -287.9916401207
  C        17.0682509428        9.7444382570        5.3464598245
  C        16.2393454612        9.8154551747        6.4674972882
  C        16.8046215742        9.6643488015        7.7874534777
  C        18.1982458426        9.3433138408        7.9254766103
  C        19.0312349972        9.3961155685        6.8155154682
  C        18.4731888626        9.6218066162        5.5523060924
  C        15.9441273103        9.4575239939        8.8930919723
  C        14.5049109498        9.6470507195        8.7826223700
  C        13.9320074933       10.3689644337        7.5808239214
  C        14.7210493309        9.8250631349        6.2732286705
  C        13.7386385568        9.0625430664        9.7520647405
  C        12.2191787906        9.0243188104        9.7239924582
  C        11.6590277236       10.1303462165        8.8569034713
  C        12.3457637921       10.3352075859        7.4708057793
  C        11.6517819632        7.6176668849        9.4698077264
  C        10.4197702571        7.4488318748        8.7263415256
  C         9.5981070364        8.5889500125        8.3285953331
  C        10.0214266313       10.0054824931        8.8022867785
  N         9.3237969718       10.3063668104       10.1540402719
  C         9.2607276628       11.7777949351       10.3870163976
  O        11.6408341496        9.3760333561       11.0900362225
  O        12.2305946539        6.6536600917        9.8601732979
  C        10.1288037011        6.1805141797        8.1094320367
  O         9.2553613012        6.1935135509        7.1459069574
  O         8.5380731066        8.5874819423        7.5880523415
  O        14.2321594611        8.6011374024       10.9088527477
  O        14.2101194432        8.4366583706        6.0785041702
  O        16.4331167176        9.0347374975       10.0204297514
  O        18.8048295674        9.0026900828        9.0775966556
  N        10.7607773291        5.0351831898        8.3378132847
  C         7.9691633598        9.6924112667       10.3655954159
  H        16.6428425902        9.7142365884        4.3540070997
  H        19.0865916242        9.5752583203        4.7051684778
  H         9.6158231961       10.7224662505        8.1235307646
  H        14.7535222111        8.0699083054        5.3107757712
  H        14.2464908219       11.4319846273        7.6801033577
  H        12.0447668465       11.2513706347        6.9822173767
  H        11.9952074782        9.5411512158        6.8231729421
  H        18.1036934832        9.0206283716        9.7990428976
  H        15.3010785195        8.6878558781       10.7742054331
  H         8.0044088560        8.6202071901       10.6715351454
  H         7.4793135652       10.1135534622       11.2315493219
  H         7.2901397980        9.7027529272        9.4888624562
  H        10.2291099568       12.2024528004       10.1207344886
  H         8.4990762433       12.1733768022        9.6838554024
  H         8.8632158027       11.9838346116       11.4016450771
  H        10.6162399532        4.1874343610        7.7236122906
  H        11.4955625954        5.0882748274        9.0723419984
  H        12.2389203626        8.8778280175       11.6564801359
  H        11.8433228439       11.0731413264        9.4237142166
  C        14.3633550343       10.6504162394        5.0391784668
  H        20.0655862208        9.1598226351        6.9391182091
  H         8.8256118044        7.1709588088        7.0831349409
  H        14.5481119705       10.1233108884        4.0760568202
  H        13.2857668523       10.8602089183        4.9605619986
  H        15.0043875579       11.5892477483        5.1217131949
  H        10.0073007105        9.9109905548       10.8162822544
      57
 i =     1733, time =      866.500, E =      -287.9891620948
  C        17.0705046405        9.7440713395        5.3424434294
  C        16.2389286711        9.8123321110        6.4673358430
  C        16.8038056862        9.6688508812        7.7844702296
  C        18.1967721603        9.3441647516        7.9264543924
  C        19.0300181296        9.3973046988        6.8133948007
  C        18.4746641778        9.6179065923        5.5535736676
  C        15.9400483251        9.4607791121        8.8949045014
  C        14.5028790876        9.6432832045        8.7826773083
  C        13.9317037256       10.3671802101        7.5782606910
  C        14.7184969523        9.8273487941        6.2694795512
  C        13.7394439085        9.0597891515        9.7560737683
  C        12.2212017264        9.0257995056        9.7253245712
  C        11.6601818712       10.1330356530        8.8541374189
  C        12.3449950580       10.3352656614        7.4712783629
  C        11.6519195376        7.6166440292        9.4701299934
  C        10.4189261586        7.4449807782        8.7286306443
  C         9.5932941151        8.5887251850        8.3271241212
  C        10.0186665247       10.0031545244        8.8065518030
  N         9.3257714602       10.3072070877       10.1573095724
  C         9.2624924538       11.7786872656       10.3892575102
  O        11.6444420599        9.3718292622       11.0901610315
  O        12.2306312155        6.6520486190        9.8564868857
  C        10.1296283514        6.1784467865        8.1116752549
  O         9.2567342460        6.1920842211        7.1438851415
  O         8.5402518392        8.5914099598        7.5802978339
  O        14.2311428544        8.6010471722       10.9102388756
  O        14.2108669210        8.4374477896        6.0742088625
  O        16.4327174368        9.0347371444       10.0227356270
  O        18.8040479478        9.0050600259        9.0756194337
  N        10.7603072586        5.0341823568        8.3374259970
  C         7.9682031784        9.6967370328       10.3660557571
  H        16.6557494272        9.7169868157        4.3470979840
  H        19.0870148730        9.5662537744        4.6943822889
  H         9.6179854778       10.7132053655        8.1359458193
  H        14.7516111281        8.0673354962        5.3088227292
  H        14.2420696137       11.4457764055        7.6918187330
  H        12.0408368391       11.2588278523        6.9812675879
  H        11.9957505510        9.5507399768        6.8258297333
  H        18.0813540779        9.0297627039        9.7979591707
  H        15.2855953684        8.7059348464       10.7755022584
  H         8.0037181208        8.6263232242       10.6658554163
  H         7.4723982991       10.1139558573       11.2353628261
  H         7.2920617676        9.7233755154        9.4983758715
  H        10.2417090672       12.2037240626       10.1310126047
  H         8.5048623785       12.1760323363        9.6907538963
  H         8.8619635313       11.9838947383       11.4065433992
  H        10.6230745268        4.1817811863        7.7282965313
  H        11.5088881627        5.0927318554        9.0830136503
  H        12.2485952323        8.8758721471       11.6465851268
  H        11.8358716891       11.0752761826        9.4324783582
  C        14.3660253491       10.6494997368        5.0409611677
  H        20.0794329517        9.1526176811        6.9359623539
  H         8.8180162512        7.1721479728        7.0911257845
  H        14.5483600274       10.1146473764        4.0805695018
  H        13.2738439038       10.8638079580        4.9507951024
  H        15.0168154151       11.6083514853        5.1247087288
  H        10.0127241020        9.9172434918       10.8202553363
      57
 i =     1734, time =      867.000, E =      -287.9857109836
  C        17.0728754877        9.7437145534        5.3387029087
  C        16.2385285210        9.8091384394        6.4671997964
  C        16.8030356270        9.6732371762        7.7813312204
  C        18.1953300651        9.3451097623        7.9274552861
  C        19.0287545543        9.3984952221        6.8110501128
  C        18.4759215829        9.6139197758        5.5549693005
  C        15.9358830375        9.4640492999        8.8968912608
  C        14.5008223442        9.6394688648        8.7826352807
  C        13.9315204820       10.3653803546        7.5755941032
  C        14.7156784433        9.8295352524        6.2657969914
  C        13.7401258234        9.0571204380        9.7602933265
  C        12.2230839072        9.0274391494        9.7267356942
  C        11.6610457628       10.1360459321        8.8514568982
  C        12.3443606193       10.3352355469        7.4718622043
  C        11.6516926401        7.6160593998        9.4701329126
  C        10.4179764572        7.4415491015        8.7306823908
  C         9.5884630402        8.5885077482        8.3256796540
  C        10.0162243465       10.0004789931        8.8108875528
  N         9.3277523384       10.3080612657       10.1605506231
  C         9.2640922677       11.7796603237       10.3914310314
  O        11.6481093470        9.3675990439       11.0900683499
  O        12.2310239843        6.6499528864        9.8530531994
  C        10.1302990478        6.1764010932        8.1138829585
  O         9.2579609097        6.1907048704        7.1417395506
  O         8.5426441717        8.5952049163        7.5726189682
  O        14.2301038557        8.6009214898       10.9115796553
  O        14.2117742791        8.4382722025        6.0698505387
  O        16.4323019189        9.0347580205       10.0250282352
  O        18.8030986382        9.0074642827        9.0737442177
  N        10.7600018270        5.0330320013        8.3371423525
  C         7.9671316329        9.7007561343       10.3665798257
  H        16.6687927501        9.7203304982        4.3396325201
  H        19.0894535587        9.5573509055        4.6814093958
  H         9.6189212092       10.7058958516        8.1457792095
  H        14.7477474259        8.0658518943        5.3096513068
  H        14.2370893828       11.4578498862        7.7031042369
  H        12.0362063219       11.2670437254        6.9808105816
  H        11.9967293999        9.5585016724        6.8270267720
  H        18.0599569886        9.0383184436        9.7954027160
  H        15.2699240034        8.7240610722       10.7770279235
  H         8.0046152168        8.6331486082       10.6590233103
  H         7.4656230377       10.1163021518       11.2395701287
  H         7.2951639146        9.7451234088        9.5077327462
  H        10.2538493904       12.2053708570       10.1425619159
  H         8.5112561088       12.1786822613        9.6977490086
  H         8.8624759080       11.9837755956       11.4105527511
  H        10.6300322277        4.1793801234        7.7349908125
  H        11.5205201466        5.0968480728        9.0916792939
  H        12.2593335064        8.8729840963       11.6394842037
  H        11.8286051422       11.0761353618        9.4407340017
  C        14.3687323158       10.6488769565        5.0426713170
  H        20.0934975337        9.1457578398        6.9328276910
  H         8.8106470534        7.1716156398        7.0997064965
  H        14.5496758042       10.1066711790        4.0863606233
  H        13.2634138394       10.8678584876        4.9420172882
  H        15.0259831428       11.6245392339        5.1261789930
  H        10.0185254428        9.9226417642       10.8257991654
      57
 i =     1735, time =      867.500, E =      -287.9822390354
  C        17.0753582718        9.7433631634        5.3352616105
  C        16.2381451878        9.8058815025        6.4670324779
  C        16.8022859425        9.6775053688        7.7780820482
  C        18.1939367371        9.3461620202        7.9284426576
  C        19.0275542170        9.3996527555        6.8085234575
  C        18.4770039807        9.6098372906        5.5563783617
  C        15.9316714116        9.4673340482        8.8990338255
  C        14.4987288363        9.6355993964        8.7824997903
  C        13.9314584471       10.3636225319        7.5728474242
  C        14.7126136802        9.8316150383        6.2622026893
  C        13.7406585336        9.0545507904        9.7646823691
  C        12.2248157587        9.0292288990        9.7282126356
  C        11.6616175129       10.1393673603        8.8488992353
  C        12.3438576730       10.3352072681        7.4725540802
  C        11.6510959831        7.6159131200        9.4698130916
  C        10.4169014231        7.4385557108        8.7325001496
  C         9.5836359320        8.5882812396        8.3242784585
  C        10.0141198307        9.9974148326        8.8153329499
  N         9.3297492078       10.3089319043       10.1637928344
  C         9.2655983645       11.7807277385       10.3935757543
  O        11.6518452476        9.3633379381       11.0897627656
  O        12.2317790660        6.6473676959        9.8498597633
  C        10.1307942981        6.1743640237        8.1160319959
  O         9.2590444435        6.1893905906        7.1394857398
  O         8.5452493554        8.5988746933        7.5649876991
  O        14.2290207349        8.6007582486       10.9128995944
  O        14.2128190591        8.4391457222        6.0654376833
  O        16.4318628569        9.0348184250       10.0272976647
  O        18.8019258378        9.0099117683        9.0720105487
  N        10.7599330814        5.0317367906        8.3370393752
  C         7.9659696344        9.7045225995       10.3672341618
  H        16.6818875769        9.7242566906        4.3315930269
  H        19.0933042961        9.5485733498        4.6672220060
  H         9.6183237667       10.7010598294        8.1525512030
  H        14.7422288804        8.0653451851        5.3128806611
  H        14.2314371434       11.4674126582        7.7137874731
  H        12.0310976752       11.2754777412        6.9811083448
  H        11.9979215872        9.5640184361        6.8264363009
  H        18.0400849265        9.0462044761        9.7909434002
  H        15.2546676874        8.7420828781       10.7789933513
  H         8.0070157678        8.6404154111       10.6510647730
  H         7.4592429480       10.1204333703       11.2439552134
  H         7.2990771307        9.7679867181        9.5163798074
  H        10.2650173576       12.2071980121       10.1554640612
  H         8.5180475880       12.1814847331        9.7045500255
  H         8.8647873614       11.9834384124       11.4135800837
  H        10.6370040170        4.1800318191        7.7434654193
  H        11.5297219102        5.1006462787        9.0976320676
  H        12.2711654349        8.8691550921       11.6352751580
  H        11.8215636625       11.0756327836        9.4482884027
  C        14.3714346597       10.6486317750        5.0442835404
  H        20.1065375762        9.1395274458        6.9296153187
  H         8.8036259008        7.1692051980        7.1087587741
  H        14.5521145053       10.0994631008        4.0933936876
  H        13.2553762622       10.8721800804        4.9343326736
  H        15.0314628191       11.6370522581        5.1260689078
  H        10.0245204821        9.9271912521       10.8328097746
      57
 i =     1736, time =      868.000, E =      -287.9795567615
  C        17.0779276526        9.7430149064        5.3321583568
  C        16.2377798609        9.8025917505        6.4667802435
  C        16.8015375415        9.6816228797        7.7747915744
  C        18.1926185236        9.3473272816        7.9293711394
  C        19.0265199815        9.4007376821        6.8058758351
  C        18.4779507720        9.6056783299        5.5576695029
  C        15.9274821125        9.4706093455        8.9012982243
  C        14.4966012955        9.6316931108        8.7822772051
  C        13.9315132156       10.3619620302        7.5700630033
  C        14.7093458566        9.8335651510        6.2587441325
  C        13.7410125405        9.0521128761        9.7691656726
  C        12.2263755727        9.0311459101        9.7297324778
  C        11.6618911102       10.1429583980        8.8465158346
  C        12.3434817389       10.3352551879        7.4733361827
  C        11.6501405792        7.6161893400        9.4691769036
  C        10.4156892554        7.4360354198        8.7340749528
  C         9.5788678091        8.5880332543        8.3229444775
  C        10.0123734906        9.9939688896        8.8198729503
  N         9.3317628995       10.3098126486       10.1670474162
  C         9.2670715558       11.7818895118       10.3957119804
  O        11.6556476750        9.3590592803       11.0892656225
  O        12.2328889887        6.6443196161        9.8469120005
  C        10.1310932753        6.1723380885        8.1180856860
  O         9.2599820177        6.1881603436        7.1371554530
  O         8.5480512004        8.6024046795        7.5574274777
  O        14.2278778198        8.6005551799       10.9142156237
  O        14.2139602202        8.4400849941        6.0610223975
  O        16.4313964664        9.0349357226       10.0295183123
  O        18.8004930610        9.0123933299        9.0704586787
  N        10.7601558065        5.0303302421        8.3371873586
  C         7.9647476291        9.7080713537       10.3680795445
  H        16.6948846933        9.7287267441        4.3230914079
  H        19.0978937681        9.5400206427        4.6529594477
  H         9.6160537500       10.6989610185        8.1560133709
  H        14.7355608983        8.0655825680        5.3178666504
  H        14.2251004138       11.4737892600        7.7236322496
  H        12.0257652487       11.2835420119        6.9823943556
  H        11.9991587064        9.5670093132        6.8238737786
  H        18.0223045784        9.0532750536        9.7843835891
  H        15.2405654851        8.7597518951       10.7815799705
  H         8.0107960763        8.6477454946       10.6420856070
  H         7.4535668545       10.1261207015       11.2482434432
  H         7.3033933912        9.7918014415        9.5237145227
  H        10.2746976712       12.2090251456       10.1696657999
  H         8.5249551670       12.1845913716        9.7108057868
  H         8.8688616072       11.9828642279       11.4156036614
  H        10.6438074719        4.1832877884        7.7532747555
  H        11.5359347711        5.1041213732        9.1003673331
  H        12.2838186632        8.8645820657       11.6338575819
  H        11.8148444074       11.0737776166        9.4549448350
  C        14.3740735985       10.6488301610        5.0457640239
  H        20.1174111447        9.1342185400        6.9262701248
  H         8.7971000572        7.1648302407        7.1180793283
  H        14.5557054802       10.0931154779        4.1015186146
  H        13.2504790831       10.8765852751        4.9278803778
  H        15.0329739203       11.6452952190        5.1243628287
  H        10.0304224222        9.9309130318       10.8410487022
