      10
 i =        0, time =        0.000, E =       -56.1102968733
  N         6.3157600000        7.5000000000        6.5728300000
  H         5.7241630000        6.6737280000        6.6688145000
  H         5.7241630000        8.3262720000        6.6688145000
  H         6.7772500000        7.5000000000        5.6292210000
  C         7.5000000000        7.5000000000        7.5000260000
  H         7.4664690000        6.6123470000        8.1310220000
  H         7.4664690000        8.3876530000        8.1310220000
  C         8.7794680000        7.5000000000        6.6172280000
  O         8.5647480000        7.5000000000        5.3682400000
  O         9.8688340000        7.5000000000        7.2288020000
      10
 i =        1, time =        0.038, E =       -56.1104229970
  N         6.3157603870        7.5000000409        6.5728308177
  H         5.7241296718        6.6736847657        6.6687767579
  H         5.7241297315        8.3263151322        6.6687767918
  H         6.7772886785        7.4999998566        5.6292208240
  C         7.4999999182        7.5000000989        7.5000259550
  H         7.4664278459        6.6123833066        8.1310337215
  H         7.4664276421        8.3876162105        8.1310333186
  C         8.7794688087        7.5000001078        6.6172281045
  O         8.5647361463        7.4999999978        5.3682483370
  O         9.8688431646        7.4999999997        7.2288147355
      10
 i =        2, time =        0.077, E =       -56.1107964261
  N         6.3157615961        7.5000002069        6.5728332308
  H         5.7240294709        6.6735546165        6.6686637189
  H         5.7240302355        8.3264453649        6.6686640797
  H         6.7774045350        7.4999996377        5.6292201589
  C         7.4999997109        7.5000002343        7.5000257940
  H         7.4663044495        6.6124926056        8.1310686520
  H         7.4663038203        8.3875067310        8.1310683422
  C         8.7794710821        7.5000002519        6.6172282453
  O         8.5647007402        7.5000000970        5.3682734271
  O         9.8688706615        7.4999999389        7.2288528284
      10
 i =        3, time =        0.115, E =       -56.1114173548
  N         6.3157634418        7.5000005555        6.5728372496
  H         5.7238629444        6.6733380610        6.6684756957
  H         5.7238644362        8.3266614955        6.6684762249
  H         6.7775976035        7.4999992364        5.6292192802
  C         7.4999995374        7.5000003888        7.5000254075
  H         7.4660988375        6.6126746528        8.1311275688
  H         7.4660972382        8.3873244237        8.1311270616
  C         8.7794749052        7.5000004883        6.6172284735
  O         8.5646417342        7.5000001889        5.3683154043
  O         9.8689164558        7.4999998173        7.2289161909
      10
 i =        4, time =        0.153, E =       -56.1122851712
  N         6.3157656843        7.5000011255        6.5728429605
  H         5.7236312399        6.6730355152        6.6682128072
  H         5.7236334217        8.3269636454        6.6682136100
  H         6.7778676215        7.4999987053        5.6292180640
  C         7.4999994758        7.5000004623        7.5000249376
  H         7.4658101778        6.6129291343        8.1312094817
  H         7.4658080657        8.3870698116        8.1312093998
  C         8.7794801958        7.5000006799        6.6172289194
  O         8.5645590248        7.5000003751        5.3683744183
  O         9.8689806342        7.4999996368        7.2290047931
      10
 i =        5, time =        0.191, E =       -56.1133949915
  N         6.3157683540        7.5000018414        6.5728502767
  H         5.7233349658        6.6726479080        6.6678756090
  H         5.7233374400        8.3273511670        6.6678764740
  H         6.7782135047        7.4999982459        5.6292165941
  C         7.4999995026        7.5000002673        7.5000242988
  H         7.4654387862        6.6132556173        8.1313154311
  H         7.4654362003        8.3867434521        8.1313156762
  C         8.7794869128        7.5000007106        6.6172293687
  O         8.5644526180        7.5000005790        5.3684503586
  O         9.8690632038        7.4999994772        7.2291185472
      10
 i =        6, time =        0.230, E =       -56.1147428022
  N         6.3157713292        7.5000026364        6.5728592521
  H         5.7229750422        6.6721757434        6.6674643605
  H         5.7229774880        8.3278235478        6.6674654328
  H         6.7786340518        7.4999975562        5.6292150750
  C         7.4999997240        7.5000000312        7.5000234326
  H         7.4649842506        6.6136537058        8.1314458559
  H         7.4649813389        8.3863460220        8.1314461091
  C         8.7794949876        7.5000007806        6.6172299012
  O         8.5643225283        7.5000006666        5.3685432390
  O         9.8691641247        7.4999993346        7.2292573718
      10
 i =        7, time =        0.268, E =       -56.1163236349
  N         6.3157746082        7.5000035150        6.5728696765
  H         5.7225526139        6.6716198623        6.6669799299
  H         5.7225544057        8.3283799925        6.6669812385
  H         6.7791278992        7.4999968516        5.6292137683
  C         7.5000003269        7.4999999974        7.5000224022
  H         7.4644460938        6.6141224133        8.1316010152
  H         7.4644434861        8.3858782970        8.1316018205
  C         8.7795044445        7.5000009112        6.6172305258
  O         8.5641686587        7.5000006763        5.3686530385
  O         9.8692834320        7.4999992266        7.2294212562
      10
 i =        8, time =        0.306, E =       -56.1181321838
  N         6.3157780612        7.5000044832        6.5728816363
  H         5.7220686633        6.6709806924        6.6664229243
  H         5.7220697907        8.3290199344        6.6664244924
  H         6.7796938011        7.4999960753        5.6292125522
  C         7.5000010883        7.4999999043        7.5000212937
  H         7.4638244496        6.6146606040        8.1317819493
  H         7.4638218568        8.3853410376        8.1317825889
  C         8.7795151890        7.5000011443        6.6172312701
  O         8.5639908445        7.5000006648        5.3687795845
  O         9.8694212027        7.4999990904        7.2296102949
      10
 i =        9, time =        0.345, E =       -56.1201594775
  N         6.3157818905        7.5000054820        6.5728951721
  H         5.7215239971        6.6702593566        6.6657939224
  H         5.7215243443        8.3297418575        6.6657961591
  H         6.7803300594        7.4999954278        5.6292111203
  C         7.5000020319        7.4999997373        7.5000200791
  H         7.4631196376        6.6152676023        8.1319890212
  H         7.4631164790        8.3847352865        8.1319895118
  C         8.7795271772        7.5000013646        6.6172321441
  O         8.5637890798        7.5000006592        5.3689228673
  O         9.8695774398        7.4999990200        7.2298244843
      10
 i =       10, time =        0.383, E =       -56.1223944502
  N         6.3157860443        7.5000065924        6.5729101001
  H         5.7209206032        6.6694572313        6.6650951758
  H         5.7209206646        8.3305443233        6.6650975650
  H         6.7810352328        7.4999949192        5.6292101427
  C         7.5000031530        7.4999996282        7.5000187519
  H         7.4623307709        6.6159417856        8.1322224170
  H         7.4623271203        8.3840622204        8.1322233956
  C         8.7795407657        7.5000014419        6.6172332264
  O         8.5635632504        7.5000006765        5.3690829016
  O         9.8697523502        7.4999989937        7.2300638035
      10
 i =       11, time =        0.421, E =       -56.1248243999
  N         6.3157904558        7.5000078704        6.5729266943
  H         5.7202609271        6.6685761144        6.6643269050
  H         5.7202601826        8.3314256128        6.6643297920
  H         6.7818072762        7.4999942109        5.6292096536
  C         7.5000044034        7.4999994210        7.5000172050
  H         7.4614580532        6.6166815187        8.1324838505
  H         7.4614536762        8.3833230876        8.1324848401
  C         8.7795560714        7.5000014025        6.6172346739
  O         8.5633132870        7.5000005654        5.3692595208
  O         9.8699458780        7.4999989885        7.2303281344
      10
 i =       12, time =        0.460, E =       -56.1274386962
  N         6.3157954374        7.5000093158        6.5729451994
  H         5.7195464018        6.6676175682        6.6634907567
  H         5.7195447608        8.3323844097        6.6634944231
  H         6.7826438378        7.4999935429        5.6292093656
  C         7.5000056684        7.4999991142        7.5000154636
  H         7.4605012140        6.6174857069        8.1327737551
  H         7.4604963162        8.3825196804        8.1327745451
  C         8.7795728356        7.5000014090        6.6172364151
  O         8.5630392255        7.5000003314        5.3694523860
  O         9.8701580579        7.4999989871        7.2306173648
      10
 i =       13, time =        0.498, E =       -56.1302243690
  N         6.3158006874        7.5000107025        6.5729655507
  H         5.7187798082        6.6665840752        6.6625883352
  H         5.7187763973        8.3334186195        6.6625926244
  H         6.7835424229        7.4999927792        5.6292095303
  C         7.5000068719        7.4999988086        7.5000133451
  H         7.4594602537        6.6183526582        8.1330930846
  H         7.4594555137        8.3816530826        8.1330933391
  C         8.7795910973        7.5000015997        6.6172384086
  O         8.5627410030        7.4999999668        5.3696613472
  O         9.8703890971        7.4999989199        7.2309314615
      10
 i =       14, time =        0.536, E =       -56.1331682190
  N         6.3158059381        7.5000121229        6.5729877449
  H         5.7179634749        6.6654776777        6.6616219317
  H         5.7179582462        8.3345263190        6.6616267176
  H         6.7845008639        7.4999919020        5.6292105824
  C         7.5000079570        7.4999985550        7.5000109819
  H         7.4583356259        6.6192801483        8.1334429502
  H         7.4583310368        8.3807269781        8.1334432155
  C         8.7796109134        7.5000019011        6.6172407887
  O         8.5624186562        7.4999996428        5.3698862213
  O         9.8706389787        7.4999988880        7.2312704476
      10
 i =       15, time =        0.575, E =       -56.1362508526
  N         6.3158112291        7.5000136530        6.5730115978
  H         5.7171000895        6.6643009799        6.6605935108
  H         5.7170925607        8.3357045572        6.6605990441
  H         6.7855159279        7.4999907604        5.6292122600
  C         7.5000091119        7.4999981933        7.5000084394
  H         7.4571275022        6.6202656385        8.1338246048
  H         7.4571231692        8.3797431803        8.1338246866
  C         8.7796321102        7.5000022544        6.6172433717
  O         8.5620721677        7.4999993925        5.3701270747
  O         9.8709076232        7.4999989705        7.2316341158
      10
 i =       16, time =        0.613, E =       -56.1394601633
  N         6.3158164494        7.5000153890        6.5730370853
  H         5.7161923577        6.6630568604        6.6595054576
  H         5.7161826485        8.3369503519        6.6595113606
  H         6.7865842763        7.4999897342        5.6292146544
  C         7.5000102011        7.4999978152        7.5000057503
  H         7.4558365062        6.6213064788        8.1342390251
  H         7.4558324606        8.3787038918        8.1342392696
  C         8.7796548557        7.5000025201        6.6172463583
  O         8.5617012885        7.4999992912        5.3703839605
  O         9.8711951704        7.4999991472        7.2320225335
      10
 i =       17, time =        0.651, E =       -56.1427676314
  N         6.3158213334        7.5000172224        6.5730640731
  H         5.7152437114        6.6617488657        6.6583603701
  H         5.7152318699        8.3382603267        6.6583668530
  H         6.7877020801        7.4999887102        5.6292176969
  C         7.5000113229        7.4999974160        7.5000028383
  H         7.4544636454        6.6223997351        8.1346877615
  H         7.4544599857        8.3776116556        8.1346880500
  C         8.7796795002        7.5000026750        6.6172498960
  O         8.5613059066        7.4999992052        5.3706567484
  O         9.8715016681        7.4999993525        7.2324353523
      10
 i =       18, time =        0.689, E =       -56.1461551812
  N         6.3158260313        7.5000191690        6.5730926698
  H         5.7142573343        6.6603800205        6.6571611621
  H         5.7142437986        8.3396311780        6.6571680585
  H         6.7888657395        7.4999872979        5.6292214699
  C         7.5000123897        7.4999970326        7.4999997705
  H         7.4530102497        6.6235424476        8.1351722935
  H         7.4530062911        8.3764696429        8.1351726083
  C         8.7797058893        7.5000027833        6.6172539150
  O         8.5608858040        7.4999990834        5.3709452835
  O         9.8718271629        7.4999995297        7.2328724945
      10
 i =       19, time =        0.728, E =       -56.1496044678
  N         6.3158304409        7.5000212521        6.5731228383
  H         5.7132365357        6.6589544733        6.6559105092
  H         5.7132212510        8.3410588975        6.6559183033
  H         6.7900716029        7.4999859005        5.6292259333
  C         7.5000134112        7.4999968026        7.4999965927
  H         7.4514776001        6.6247311775        8.1356943770
  H         7.4514732907        8.3752811538        8.1356951244
  C         8.7797339581        7.5000029351        6.6172584424
  O         8.5604409984        7.4999988775        5.3712493764
  O         9.8721718788        7.4999996500        7.2333339675
      10
 i =       20, time =        0.766, E =       -56.1530650887
  N         6.3158345202        7.5000235449        6.5731545149
  H         5.7121850935        6.6574765408        6.6546121806
  H         5.7121678999        8.3425388626        6.6546208563
  H         6.7913155605        7.4999845774        5.6292317830
  C         7.5000144019        7.4999965432        7.4999931819
  H         7.4498676504        6.6259625753        8.1362554613
  H         7.4498630774        8.3740500620        8.1362565307
  C         8.7797637209        7.5000032987        6.6172632343
  O         8.5599711829        7.4999985835        5.3715688531
  O         9.8725357063        7.4999996603        7.2338195199
      10
 i =       21, time =        0.804, E =       -56.1565361955
  N         6.3158381201        7.5000258159        6.5731877647
  H         5.7111069944        6.6559508290        6.6532697436
  H         5.7110877058        8.3440666919        6.6532794004
  H         6.7925933129        7.4999832634        5.6292395349
  C         7.5000152216        7.4999961584        7.4999895332
  H         7.4481830254        6.6272333390        8.1368573447
  H         7.4481778129        8.3727801325        8.1368589795
  C         8.7797949703        7.5000039209        6.6172683963
  O         8.5594764331        7.4999981064        5.3719032708
  O         9.8729189051        7.4999996339        7.2343289716
      10
 i =       22, time =        0.843, E =       -56.1599842598
  N         6.3158413741        7.5000281809        6.5732228174
  H         5.7100057232        6.6543817146        6.6518868998
  H         5.7099844831        8.3456375721        6.6518974366
  H         6.7938998449        7.4999817657        5.6292498275
  C         7.5000157827        7.4999957073        7.4999856871
  H         7.4464261180        6.6285392386        8.1375022638
  H         7.4464204173        8.3714758872        8.1375046203
  C         8.7798277904        7.5000045784        6.6172740716
  O         8.5589566494        7.4999976644        5.3722525357
  O         9.8733215777        7.4999995507        7.2348622472
      10
 i =       23, time =        0.881, E =       -56.1633865418
  N         6.3158442600        7.5000307133        6.5732595213
  H         5.7088852681        6.6527749105        6.6504676303
  H         5.7088620370        8.3472464035        6.6504793308
  H         6.7952299445        7.4999798996        5.6292629854
  C         7.5000161968        7.4999952979        7.4999814106
  H         7.4446004492        6.6298764045        8.1381918209
  H         7.4445942768        8.3701403465        8.1381945577
  C         8.7798624498        7.5000050579        6.6172805286
  O         8.5584115450        7.4999971885        5.3726164320
  O         9.8737438855        7.4999994730        7.2354189357
      10
 i =       24, time =        0.919, E =       -56.1667272200
  N         6.3158466286        7.5000334727        6.5732979308
  H         5.7077501503        6.6511357812        6.6490163232
  H         5.7077250715        8.3488878443        6.6490290806
  H         6.7965789101        7.4999782498        5.6292790202
  C         7.5000166747        7.4999948145        7.4999766718
  H         7.4427090492        6.6312403982        8.1389280784
  H         7.4427023880        8.3687783232        8.1389312308
  C         8.7798988242        7.5000052825        6.6172878027
  O         8.5578410410        7.4999968421        5.3729947337
  O         9.8741860162        7.4999995793        7.2359990466
      10
 i =       25, time =        0.958, E =       -56.1699848369
  N         6.3158486396        7.5000364013        6.5733377817
  H         5.7066046906        6.6494703342        6.6475377030
  H         5.7065777880        8.3505553922        6.6475517439
  H         6.7979419327        7.4999763767        5.6292981382
  C         7.5000171116        7.4999944013        7.4999714001
  H         7.4407564218        6.6326260945        8.1397134078
  H         7.4407493226        8.3673939912        8.1397163743
  C         8.7799368787        7.5000054202        6.6172957954
  O         8.5572451276        7.4999964628        5.3733873672
  O         9.8746479816        7.4999996874        7.2366022065
      10
 i =       26, time =        0.996, E =       -56.1731356751
  N         6.3158500346        7.5000394391        6.5733791117
  H         5.7054530322        6.6477842571        6.6460361737
  H         5.7054244968        8.3522433562        6.6460517092
  H         6.7993149925        7.4999742875        5.6293204617
  C         7.5000174441        7.4999940014        7.4999657939
  H         7.4387473848        6.6340291152        8.1405492658
  H         7.4387400032        8.3659920202        8.1405520817
  C         8.7799769368        7.5000055352        6.6173043715
  O         8.5566238103        7.4999961675        5.3737939974
  O         9.8751296091        7.4999997485        7.2372281919
      10
 i =       27, time =        1.034, E =       -56.1761508290
  N         6.3158504981        7.5000425322        6.5734219510
  H         5.7042994122        6.6460839137        6.6445168569
  H         5.7042692588        8.3539458626        6.6445340220
  H         6.8006932662        7.4999717354        5.6293459982
  C         7.5000177377        7.4999933983        7.4999597838
  H         7.4366873895        6.6354445341        8.1414385169
  H         7.4366796074        8.3645774917        8.1414411890
  C         8.7800187353        7.5000058785        6.6173136957
  O         8.5559771071        7.4999958784        5.3742144303
  O         9.8756309769        7.4999996575        7.2378766158
      10
 i =       28, time =        1.072, E =       -56.1790081505
  N         6.3158498316        7.5000456734        6.5734660000
  H         5.7031487319        6.6443752479        6.6429848122
  H         5.7031168465        8.3556568598        6.6430033616
  H         6.8020717437        7.4999690665        5.6293751781
  C         7.5000178853        7.4999927816        7.4999534984
  H         7.4345818041        6.6368672112        8.1423840496
  H         7.4345738757        8.3631558657        8.1423864941
  C         8.7800623369        7.5000063972        6.6173237117
  O         8.5553050670        7.4999955797        5.3746483314
  O         9.8761521747        7.4999994919        7.2385471548
      10
 i =       29, time =        1.111, E =       -56.1817205319
  N         6.3158480880        7.5000488280        6.5735114483
  H         5.7020050160        6.6426647438        6.6414451484
  H         5.7019709414        8.3573699586        6.6414646634
  H         6.8034460332        7.4999661029        5.6294088003
  C         7.5000180026        7.4999921682        7.4999468457
  H         7.4324368550        6.6382923219        8.1433871133
  H         7.4324285142        8.3617321308        8.1433903235
  C         8.7801077181        7.5000068616        6.6173344666
  O         8.5546076399        7.4999953715        5.3750953462
  O         9.8766931963        7.4999993477        7.2392394427
      10
 i =       30, time =        1.149, E =       -56.1842713942
  N         6.3158451242        7.5000520631        6.5735583221
  H         5.7008725891        6.6409583672        6.6399028461
  H         5.7008359994        8.3590790323        6.6399233599
  H         6.8048112199        7.4999629207        5.6294465832
  C         7.5000179267        7.4999914830        7.4999398850
  H         7.4302589973        6.6397141764        8.1444516929
  H         7.4302503747        8.3603113745        8.1444547225
  C         8.7801550266        7.5000073154        6.6173460384
  O         8.5538848796        7.4999951943        5.3755551299
  O         9.8772541770        7.4999992432        7.2399531960
      10
 i =       31, time =        1.187, E =       -56.1866653941
  N         6.3158407788        7.5000553645        6.5736064968
  H         5.6997556722        6.6392628709        6.6383630173
  H         5.6997162253        8.3607769446        6.6383845474
  H         6.8061625503        7.4999596397        5.6294889916
  C         7.5000175672        7.4999909456        7.4999324832
  H         7.4280551580        6.6411286923        8.1455794605
  H         7.4280463765        8.3588979462        8.1455824760
  C         8.7802044529        7.5000076526        6.6173585076
  O         8.5531367036        7.4999950459        5.3760273316
  O         9.8778351923        7.4999992184        7.2406880234
      10
 i =       32, time =        1.226, E =       -56.1888881071
  N         6.3158354612        7.5000588619        6.5736557137
  H         5.6986586417        6.6375845461        6.6368313394
  H         5.6986164788        8.3624577314        6.6368538374
  H         6.8074950235        7.4999562622        5.6295362727
  C         7.5000167685        7.4999904705        7.4999246205
  H         7.4258324521        6.6425304413        8.1467729066
  H         7.4258236100        8.3574966424        8.1467757649
  C         8.7802559985        7.5000079836        6.6173720276
  O         8.5523630843        7.4999949220        5.3765117310
  O         9.8784362382        7.4999992051        7.2414435013
      10
 i =       33, time =        1.264, E =       -56.1909462925
  N         6.3158295711        7.5000625069        6.5737060156
  H         5.6975852237        6.6359298746        6.6353124871
  H         5.6975401603        8.3641147761        6.6353358180
  H         6.8088036694        7.4999529554        5.6295883626
  C         7.5000155237        7.4999898992        7.4999162386
  H         7.4235987193        6.6439149301        8.1480343253
  H         7.4235896128        8.3561128932        8.1480369196
  C         8.7803098492        7.5000083463        6.6173865758
  O         8.5515640885        7.4999948392        5.3770078966
  O         9.8790574660        7.4999991389        7.2422192169
      10
 i =       34, time =        1.302, E =       -56.1928477651
  N         6.3158226730        7.5000663032        6.5737574511
  H         5.6965394969        6.6343050940        6.6338115191
  H         5.6964920555        8.3657423761        6.6338358729
  H         6.8100847038        7.4999495253        5.6296456747
  C         7.5000137809        7.4999892719        7.4999073042
  H         7.4213615929        6.6452770797        8.1493665842
  H         7.4213518777        8.3547514131        8.1493690117
  C         8.7803658908        7.5000087151        6.6174021442
  O         8.5507397379        7.4999948417        5.3775156462
  O         9.8796988737        7.4999991099        7.2430145614
      10
 i =       35, time =        1.341, E =       -56.1945989788
  N         6.3158149547        7.5000702531        6.5738099653
  H         5.6955252116        6.6327164561        6.6323335331
  H         5.6954752646        8.3673339688        6.6323585727
  H         6.8113341391        7.4999459063        5.6297097135
  C         7.5000117832        7.4999886963        7.4998980129
  H         7.4191279616        6.6466123431        8.1507719624
  H         7.4191182847        8.3534166819        8.1507742734
  C         8.7804239366        7.5000091907        6.6174188348
  O         8.5498902034        7.4999947535        5.3780346228
  O         9.8803603460        7.4999990709        7.2438289571
      10
 i =       36, time =        1.379, E =       -56.1962232715
  N         6.3158063604        7.5000743334        6.5738638055
  H         5.6945460895        6.6311692921        6.6308829555
  H         5.6944938747        8.3688843878        6.6309085765
  H         6.8125481813        7.4999422442        5.6297806167
  C         7.5000094259        7.4999880434        7.4998882590
  H         7.4169061639        6.6479163781        8.1522531339
  H         7.4168960935        8.3521133464        8.1522550125
  C         8.7804841763        7.5000097202        6.6174365835
  O         8.5490157189        7.4999944992        5.3785644181
  O         9.8810417298        7.4999990541        7.2446619016
      10
 i =       37, time =        1.417, E =       -56.1977353694
  N         6.3157964487        7.5000784958        6.5739188193
  H         5.6936059627        6.6296692035        6.6294645378
  H         5.6935510039        8.3703875104        6.6294904772
  H         6.8137235812        7.4999381084        5.6298591222
  C         7.5000068838        7.4999875406        7.4998782020
  H         7.4147039004        6.6491843714        8.1538122238
  H         7.4146926675        8.3508460125        8.1538137894
  C         8.7805464518        7.5000101660        6.6174553714
  O         8.5481163297        7.4999940733        5.3791045985
  O         9.8817431327        7.4999989706        7.2455126248
      10
 i =       38, time =        1.455, E =       -56.1991605006
  N         6.3157849014        7.5000827143        6.5739745479
  H         5.6927079675        6.6282207235        6.6280825619
  H         5.6926503693        8.3718384394        6.6281091458
  H         6.8148566081        7.4999337258        5.6299463240
  C         7.5000040977        7.4999871319        7.4998678921
  H         7.4125275043        6.6504120567        8.1554511597
  H         7.4125156475        8.3496191917        8.1554530298
  C         8.7806110127        7.5000106245        6.6174754348
  O         8.5471921858        7.4999935552        5.3796547324
  O         9.8824644181        7.4999988009        7.2463805294
      10
 i =       39, time =        1.494, E =       -56.2005173348
  N         6.3157717410        7.5000870045        6.5740311050
  H         5.6918547843        6.6268289550        6.6267410838
  H         5.6917950880        8.3732321805        6.6267680925
  H         6.8159442795        7.4999290244        5.6300421973
  C         7.5000009981        7.4999864569        7.4998573191
  H         7.4103845339        6.6515961454        8.1571717861
  H         7.4103720795        8.3484358174        8.1571736958
  C         8.7806781540        7.5000111148        6.6174967767
  O         8.5462434118        7.4999929783        5.3802145567
  O         9.8832054652        7.4999986143        7.2472649248
      10
 i =       40, time =        1.532, E =       -56.2018173195
  N         6.3157567819        7.5000914130        6.5740883927
  H         5.6910497496        6.6254984050        6.6254442852
  H         5.6909885387        8.3745641207        6.6254719037
  H         6.8169838736        7.4999240151        5.6301469277
  C         7.4999977345        7.4999856180        7.4998462835
  H         7.4082813625        6.6527332695        8.1589758741
  H         7.4082682416        8.3473001649        8.1589778383
  C         8.7807476156        7.5000116902        6.6175195771
  O         8.5452703727        7.4999923245        5.3807835217
  O         9.8839663763        7.4999985184        7.2481651517
      10
 i =       41, time =        1.570, E =       -56.2030795025
  N         6.3157400025        7.5000959475        6.5741462930
  H         5.6902953197        6.6242332459        6.6241957656
  H         5.6902328429        8.3758300753        6.6242240464
  H         6.8179722917        7.4999188534        5.6302611737
  C         7.4999943441        7.4999848399        7.4998347959
  H         7.4062240598        6.6538199554        8.1608641730
  H         7.4062107755        8.3462152261        8.1608667173
  C         8.7808194230        7.5000122024        6.6175438774
  O         8.5442734612        7.4999916319        5.3813611279
  O         9.8847470747        7.4999985839        7.2490805536
      10
 i =       42, time =        1.609, E =       -56.2043250598
  N         6.3157216270        7.5001005783        6.5742049289
  H         5.6895941858        6.6230371191        6.6229985249
  H         5.6895308742        8.3770269778        6.6230279272
  H         6.8189073116        7.4999134150        5.6303851023
  C         7.4999906594        7.4999840452        7.4998230174
  H         7.4042188279        6.6548520553        8.1628384071
  H         7.4042053553        8.3451842433        8.1628408451
  C         8.7808937860        7.5000127297        6.6175699816
  O         8.5432532601        7.4999908383        5.3819468835
  O         9.8855473729        7.4999987125        7.2500102528
      10
 i =       43, time =        1.647, E =       -56.2055711772
  N         6.3157020427        7.5001051192        6.5742643021
  H         5.6889481454        6.6219143344        6.6218562884
  H         5.6888843233        8.3781507851        6.6218866772
  H         6.8197868677        7.4999075407        5.6305197792
  C         7.4999866205        7.4999833438        7.4998108390
  H         7.4022710158        6.6558273764        8.1648982096
  H         7.4022576619        8.3442095233        8.1649005806
  C         8.7809706866        7.5000131049        6.6175978241
  O         8.5422101477        7.4999900237        5.3825402931
  O         9.8863670261        7.4999989587        7.2509535666
      10
 i =       44, time =        1.685, E =       -56.2068380380
  N         6.3156810536        7.5001096158        6.5743244671
  H         5.6883601946        6.6208682340        6.6207719228
  H         5.6882958736        8.3791983173        6.6208031561
  H         6.8206093489        7.4999012844        5.6306656079
  C         7.4999822433        7.4999827379        7.4997982978
  H         7.4003853593        6.6567430746        8.1670438782
  H         7.4003721237        8.3432940200        8.1670461175
  C         8.7810501793        7.5000133951        6.6176273216
  O         8.5411445969        7.4999891667        5.3831408223
  O         9.8872060332        7.4999993032        7.2519094903
      10
 i =       45, time =        1.724, E =       -56.2081294430
  N         6.3156588510        7.5001141516        6.5743855156
  H         5.6878319681        6.6199015850        6.6197480811
  H         5.6877671706        8.3801662497        6.6197797509
  H         6.8213729759        7.4998944659        5.6308228924
  C         7.4999775470        7.4999820823        7.4997855525
  H         7.3985660175        6.6575971277        8.1692741799
  H         7.3985529434        8.3424401672        8.1692762263
  C         8.7811323144        7.5000137028        6.6176584022
  O         8.5400569928        7.4999883650        5.3837480937
  O         9.8880639938        7.4999995917        7.2528772399
      10
 i =       46, time =        1.762, E =       -56.2094560020
  N         6.3156354268        7.5001187141        6.5744473527
  H         5.6873655278        6.6190166119        6.6187870918
  H         5.6873002833        8.3810520414        6.6188190242
  H         6.8220759414        7.4998872660        5.6309917598
  C         7.4999723794        7.4999813219        7.4997727475
  H         7.3968173625        6.6583876040        8.1715871686
  H         7.3968044506        8.3416506841        8.1715894328
  C         8.7812169187        7.5000142528        6.6176910754
  O         8.5389480208        7.4999876200        5.3843616396
  O         9.8889406526        7.4999998027        7.2538559682
      10
 i =       47, time =        1.800, E =       -56.2108039193
  N         6.3156105031        7.5001232513        6.5745098996
  H         5.6869620304        6.6182157246        6.6178916240
  H         5.6868965956        8.3818532287        6.6179232083
  H         6.8227170880        7.4998796315        5.6311725056
  C         7.4999667832        7.4999807003        7.4997601448
  H         7.3951425117        6.6591122339        8.1739805701
  H         7.3951296391        8.3409260545        8.1739836052
  C         8.7813042892        7.5000150279        6.6177255280
  O         8.5378183100        7.4999867320        5.3849810955
  O         9.8898358350        7.4999999099        7.2548446619
      10
 i =       48, time =        1.838, E =       -56.2121766360
  N         6.3155840322        7.5001277282        6.5745729832
  H         5.6866224803        6.6175004863        6.6170634129
  H         5.6865574777        8.3825683421        6.6170945826
  H         6.8232949811        7.4998718746        5.6313663312
  C         7.4999607845        7.4999801189        7.4997478346
  H         7.3935439455        6.6597698962        8.1764514316
  H         7.3935309444        8.3402689134        8.1764551517
  C         8.7813944424        7.5000158748        6.6177619929
  O         8.5366686360        7.4999858036        5.3856060955
  O         9.8907490251        7.5000000129        7.2558424230
      10
 i =       49, time =        1.877, E =       -56.2135724858
  N         6.3155558851        7.5001320769        6.5746364290
  H         5.6863478891        6.6168728850        6.6163036908
  H         5.6862835590        8.3831958420        6.6163348683
  H         6.8238082886        7.4998638752        5.6315737170
  C         7.4999542113        7.4999796296        7.4997358723
  H         7.3920246907        6.6603590322        8.1789964391
  H         7.3920114228        8.3396804244        8.1790003797
  C         8.7814875542        7.5000166353        6.6178004595
  O         8.5354997284        7.4999846970        5.3862359620
  O         9.8916801761        7.5000001722        7.2568482130
      10
 i =       50, time =        1.915, E =       -56.2149654973
  N         6.3155259432        7.5001364183        6.5747002761
  H         5.6861395883        6.6163342855        6.6156149649
  H         5.6860763841        8.3837342680        6.6156457604
  H         6.8242568527        7.4998559711        5.6317956815
  C         7.4999470335        7.4999794259        7.4997241869
  H         7.3905862545        6.6608782597        8.1816100762
  H         7.3905730428        8.3391615030        8.1816146306
  C         8.7815835801        7.5000172938        6.6178410037
  O         8.5343123240        7.4999836609        5.3868701488
  O         9.8926288346        7.5000003792        7.2578611145
      10
 i =       51, time =        1.953, E =       -56.2163463102
  N         6.3154942450        7.5001406930        6.5747646729
  H         5.6859983975        6.6158862779        6.6149975404
  H         5.6859362927        8.3841820460        6.6150281407
  H         6.8246395915        7.4998476232        5.6320330448
  C         7.4999392896        7.4999791262        7.4997125895
  H         7.3892307025        6.6613273256        8.1842864184
  H         7.3892172607        8.3387123551        8.1842912419
  C         8.7816824803        7.5000178436        6.6178838819
  O         8.5331072563        7.4999826903        5.3875078924
  O         9.8935947458        7.5000005591        7.2588799715
      10
 i =       52, time =        1.992, E =       -56.2177014308
  N         6.3154609847        7.5001449522        6.5748298468
  H         5.6859246069        6.6155298868        6.6144531642
  H         5.6858638934        8.3845382677        6.6144830469
  H         6.8249559915        7.4998389047        5.6322865567
  C         7.4999308517        7.4999786248        7.4997012350
  H         7.3879595142        6.6617052464        8.1870196727
  H         7.3879456554        8.3383344827        8.1870246869
  C         8.7817841884        7.5000184194        6.6179289601
  O         8.5318854457        7.4999817439        5.3881486578
  O         9.8945775106        7.5000007204        7.2599040499
      10
 i =       53, time =        2.030, E =       -56.2190154936
  N         6.3154261369        7.5001491531        6.5748959373
  H         5.6859191413        6.6152663349        6.6139824458
  H         5.6858593112        8.3848019569        6.6140116625
  H         6.8252053705        7.4998294975        5.6325566781
  C         7.4999217992        7.4999780229        7.4996902204
  H         7.3867733812        6.6620118434        8.1898013766
  H         7.3867590226        8.3380281436        8.1898067227
  C         8.7818888705        7.5000191210        6.6179764467
  O         8.5306478922        7.4999807456        5.3887919017
  O         9.8955766837        7.5000008257        7.2609322181
      10
 i =       54, time =        2.068, E =       -56.2202654871
  N         6.3153897729        7.5001533973        6.5749629323
  H         5.6859810885        6.6150950132        6.6135863819
  H         5.6859226729        8.3849728868        6.6136144912
  H         6.8253879035        7.4998195080        5.6328445378
  C         7.4999120300        7.4999775064        7.4996799053
  H         7.3856730834        6.6622463100        8.1926237216
  H         7.3856581051        8.3377936489        8.1926286638
  C         8.7819964901        7.5000198760        6.6180260808
  O         8.5293955394        7.4999797353        5.3894370141
  O         9.8965917498        7.5000009001        7.2619634083
      10
 i =       55, time =        2.107, E =       -56.2214392873
  N         6.3153518000        7.5001574625        6.5750307922
  H         5.6861104034        6.6150164727        6.6132652549
  H         5.6860533454        8.3850504638        6.6132924784
  H         6.8255030835        7.4998085201        5.6331508602
  C         7.4999017050        7.4999769492        7.4996704181
  H         7.3846587393        6.6624088548        8.1954776743
  H         7.3846434369        8.3376308858        8.1954822619
  C         8.7821069607        7.5000205305        6.6180780994
  O         8.5281294431        7.4999786871        5.3900837582
  O         9.8976220308        7.5000009184        7.2629964774
      10
 i =       56, time =        2.145, E =       -56.2225120696
  N         6.3153121356        7.5001613802        6.5750993979
  H         5.6863067912        6.6150311383        6.6130199085
  H         5.6862517608        8.3850342076        6.6130461746
  H         6.8255512613        7.4997969847        5.6334763852
  C         7.4998907964        7.4999764800        7.4996619667
  H         7.3837307513        6.6624994362        8.1983535707
  H         7.3837154194        8.3375396881        8.1983577581
  C         8.7822205834        7.5000210332        6.6181325934
  O         8.5268505264        7.4999777543        5.3907316143
  O         9.8986671101        7.5000009118        7.2640303488
      10
 i =       57, time =        2.183, E =       -56.2234824412
  N         6.3152708015        7.5001651310        6.5751686366
  H         5.6865698173        6.6151392434        6.6128503425
  H         5.6865170878        8.3849241393        6.6128760911
  H         6.8255320947        7.4997846290        5.6338220774
  C         7.4998794036        7.4999760428        7.4996546233
  H         7.3828901110        6.6625185135        8.2012416311
  H         7.3828746594        8.3375202112        8.2012453766
  C         8.7823372350        7.5000213913        6.6181896254
  O         8.5255600456        7.4999768545        5.3913800228
  O         9.8997263076        7.5000009158        7.2650639934
      10
 i =       58, time =        2.221, E =       -56.2243318244
  N         6.3152278686        7.5001687298        6.5752384683
  H         5.6868986586        6.6153403277        6.6127571928
  H         5.6868487636        8.3847213486        6.6127823373
  H         6.8254453930        7.4997718563        5.6341888423
  C         7.4998673454        7.4999754627        7.4996483156
  H         7.3821364365        6.6624666574        8.2041316101
  H         7.3821208651        8.3375719475        8.2041350408
  C         8.7824569914        7.5000217070        6.6182494393
  O         8.5242590500        7.4999761867        5.3920285361
  O         9.9007989750        7.5000009510        7.2660962806
      10
 i =       59, time =        2.260, E =       -56.2250590828
  N         6.3151831254        7.5001721551        6.5753087834
  H         5.6872932709        6.6156348478        6.6127402427
  H         5.6872457414        8.3844253779        6.6127650587
  H         6.8252909215        7.4997579398        5.6345782047
  C         7.4998546151        7.4999748270        7.4996430725
  H         7.3814702262        6.6623447689        8.2070127893
  H         7.3814542850        8.3376933448        8.2070158906
  C         8.7825800001        7.5000219887        6.6183117850
  O         8.5229486581        7.4999755715        5.3926763989
  O         9.9018843787        7.5000010800        7.2671263093
      10
 i =       60, time =        2.298, E =       -56.2256286866
  N         6.3151367759        7.5001754576        6.5753798578
  H         5.6877512364        6.6160211522        6.6128000973
  H         5.6877064726        8.3840378510        6.6128244794
  H         6.8250689405        7.4997436598        5.6349907872
  C         7.4998411347        7.4999742763        7.4996393565
  H         7.3808910155        6.6621526932        8.2098755389
  H         7.3808750629        8.3378856046        8.2098784386
  C         8.7827060423        7.5000223274        6.6183767904
  O         8.5216300713        7.4999750343        5.3933230338
  O         9.9029818239        7.5000012380        7.2681530500
      10
 i =       61, time =        2.336, E =       -56.2260838396
  N         6.3150889419        7.5001784957        6.5754517114
  H         5.6882720485        6.6164986461        6.6129364825
  H         5.6882299742        8.3835595054        6.6129600607
  H         6.8247799487        7.4997282453        5.6354282030
  C         7.4998267256        7.4999738725        7.4996369165
  H         7.3803985108        6.6618916306        8.2127094950
  H         7.3803822337        8.3381458613        8.2127119394
  C         8.7828354519        7.5000227848        6.6184445859
  O         8.5203045960        7.4999744040        5.3939677512
  O         9.9040906599        7.5000013097        7.2691754079
      10
 i =       62, time =        2.375, E =       -56.2264015738
  N         6.3150397774        7.5001812930        6.5755244154
  H         5.6888535658        6.6170656283        6.6131494666
  H         5.6888145554        8.3829912161        6.6131721321
  H         6.8244245398        7.4997124655        5.6358914551
  C         7.4998110797        7.4999736666        7.4996359862
  H         7.3799932682        6.6615623498        8.2155051147
  H         7.3799766330        8.3384732099        8.2155067868
  C         8.7829680981        7.5000232574        6.6185151552
  O         8.5189733965        7.4999737606        5.3946099412
  O         9.9052100932        7.5000012925        7.2701924902
      10
 i =       63, time =        2.413, E =       -56.2265907561
  N         6.3149894524        7.5001838739        6.5755980827
  H         5.6894937109        6.6177211401        6.6134383855
  H         5.6894578723        8.3823338909        6.6134599002
  H         6.8240033485        7.4996955448        5.6363808655
  C         7.4997941097        7.4999736116        7.4996366692
  H         7.3796752583        6.6611661952        8.2182535049
  H         7.3796584734        8.3388668422        8.2182542280
  C         8.7831041328        7.5000236932        6.6185885784
  O         8.5176380615        7.4999730114        5.3952492616
  O         9.9063393917        7.5000011842        7.2712030984
      10
 i =       64, time =        2.451, E =       -56.2266816958
  N         6.3149379619        7.5001863276        6.5756724645
  H         5.6901907272        6.6184629235        6.6138028078
  H         5.6901586521        8.3815898629        6.6138231310
  H         6.8235175300        7.4996782286        5.6368977877
  C         7.4997757053        7.4999735302        7.4996392371
  H         7.3794439307        6.6607047151        8.2209455313
  H         7.3794269124        8.3393259555        8.2209459385
  C         8.7832436227        7.5000241155        6.6186651797
  O         8.5162997759        7.4999722562        5.3958850297
  O         9.9074777945        7.5000011383        7.2722062500
      10
 i =       65, time =        2.490, E =       -56.2266549536
  N         6.3148853367        7.5001885985        6.5757473415
  H         5.6909421112        6.6192901631        6.6142423898
  H         5.6909142004        8.3807603637        6.6142611006
  H         6.8229684170        7.4996597403        5.6374435550
  C         7.4997562020        7.4999733015        7.4996438394
  H         7.3792994630        6.6601798074        8.2235737818
  H         7.3792823506        8.3398488540        8.2235742531
  C         8.7833866535        7.5000246237        6.6187449441
  O         8.5149598783        7.4999714100        5.3965168916
  O         9.9086243509        7.5000010786        7.2732009920
      10
 i =       66, time =        2.528, E =       -56.2265250463
  N         6.3148317838        7.5001907638        6.5758228209
  H         5.6917453494        6.6201999060        6.6147560711
  H         5.6917225828        8.3798480131        6.6147730279
  H         6.8223574656        7.4996404526        5.6380193329
  C         7.4997356757        7.4999731784        7.4996507713
  H         7.3792424241        6.6595931363        8.2261311535
  H         7.3792246839        8.3404340765        8.2261322943
  C         8.7835332491        7.5000251996        6.6188278085
  O         8.5136195657        7.4999706166        5.3971442826
  O         9.9097780158        7.5000010718        7.2741862455
      10
 i =       67, time =        2.566, E =       -56.2262964849
  N         6.3147771748        7.5001928547        6.5758987890
  H         5.6925978407        6.6211903405        6.6153432681
  H         5.6925802688        8.3788546147        6.6153586359
  H         6.8216862123        7.4996198402        5.6386268543
  C         7.4997143521        7.4999731077        7.4996599850
  H         7.3792724917        6.6589468006        8.2286112638
  H         7.3792542953        8.3410789272        8.2286130031
  C         8.7836833699        7.5000257429        6.6189136336
  O         8.5122801029        7.4999697587        5.3977664571
  O         9.9109376747        7.5000010719        7.2751609530
      10
 i =       68, time =        2.604, E =       -56.2259744329
  N         6.3147215950        7.5001949063        6.5759753171
  H         5.6934967147        6.6222579500        6.6160028861
  H         5.6934844807        8.3777837637        6.6160166731
  H         6.8209556754        7.4995983106        5.6392674716
  C         7.4996922018        7.4999730333        7.4996714363
  H         7.3793894037        6.6582419580        8.2310107044
  H         7.3793706514        8.3417823538        8.2310124498
  C         8.7838371942        7.5000261869        6.6190024468
  O         8.5109427312        7.4999689358        5.3983830929
  O         9.9121025690        7.5000011750        7.2761244218
      10
 i =       69, time =        2.643, E =       -56.2255668365
  N         6.3146650247        7.5001968979        6.5760522250
  H         5.6944389914        6.6234008176        6.6167341551
  H         5.6944316720        8.3766380950        6.6167460245
  H         6.8201665277        7.4995754438        5.6399427150
  C         7.4996690336        7.4999730378        7.4996850703
  H         7.3795939099        6.6574816517        8.2333239378
  H         7.3795747606        8.3425400312        8.2333249672
  C         8.7839947230        7.5000264979        6.6190943827
  O         8.5096088406        7.4999680415        5.3989933792
  O         9.9132715234        7.5000012992        7.2770756461
      10
 i =       70, time =        2.681, E =       -56.2250732101
  N         6.3146076351        7.5001989366        6.5761294383
  H         5.6954212857        6.6246150130        6.6175352262
  H         5.6954191367        8.3754210834        6.6175453219
  H         6.8193214158        7.4995512368        5.6406546479
  C         7.4996446355        7.4999730815        7.4997010997
  H         7.3798856968        6.6566680411        8.2355471647
  H         7.3798662973        8.3433507838        8.2355474220
  C         8.7841558913        7.5000268320        6.6191895365
  O         8.5082796679        7.4999670939        5.3995969252
  O         9.9144436806        7.5000013647        7.2780137203
      10
 i =       71, time =        2.719, E =       -56.2245050295
  N         6.3145496161        7.5002009179        6.5762069107
  H         5.6964400643        6.6258969869        6.6184042944
  H         5.6964427738        8.3741364106        6.6184124563
  H         6.8184220738        7.4995251956        5.6414048142
  C         7.4996189461        7.4999731064        7.4997195145
  H         7.3802653090        6.6558041964        8.2376781733
  H         7.3802458355        8.3442116233        8.2376779651
  C         8.7843209695        7.5000272479        6.6192880635
  O         8.5069564131        7.4999659436        5.4001932950
  O         9.9156181670        7.5000014143        7.2789379457
      10
 i =       72, time =        2.758, E =       -56.2238410930
  N         6.3144911163        7.5002029179        6.5762844431
  H         5.6974917619        6.6272420880        6.6193400060
  H         5.6974997801        8.3727880681        6.6193462325
  H         6.8174706521        7.4994976594        5.6421947495
  C         7.4995920345        7.4999729525        7.4997406433
  H         7.3807323495        6.6548927367        8.2397145240
  H         7.3807133185        8.3451203292        8.2397138910
  C         8.7844899694        7.5000278208        6.6193901352
  O         8.5056402933        7.4999647563        5.4007818162
  O         9.9167939776        7.5000014360        7.2798473550
      10
 i =       73, time =        2.796, E =       -56.2231064994
  N         6.3144322347        7.5002047522        6.5763618918
  H         5.6985719400        6.6286464579        6.6203398943
  H         5.6985847802        8.3713807830        6.6203444971
  H         6.8164696729        7.4994682759        5.6430263690
  C         7.4995640140        7.4999728653        7.4997642791
  H         7.3812879063        6.6539374046        8.2416545267
  H         7.3812697274        8.3460726970        8.2416534385
  C         8.7846629365        7.5000283441        6.6194956679
  O         8.5043323062        7.4999634366        5.4013623806
  O         9.9179700441        7.5000014507        7.2807413858
      10
 i =       74, time =        2.834, E =       -56.2223074234
  N         6.3143731921        7.5002063648        6.5764393699
  H         5.6996765832        6.6301047552        6.6214023405
  H         5.6996941866        8.3699200539        6.6214050360
  H         6.8154217993        7.4994372496        5.6439013062
  C         7.4995347539        7.4999728057        7.4997905659
  H         7.3819315238        6.6529409912        8.2434974205
  H         7.3819145976        8.3470664927        8.2434965234
  C         8.7848400081        7.5000287019        6.6196047858
  O         8.5030338185        7.4999622562        5.4019342631
  O         9.9191453530        7.5000016019        7.2816193016
      10
 i =       75, time =        2.873, E =       -56.2214096228
  N         6.3143139343        7.5002078638        6.5765169785
  H         5.7008020224        6.6316128656        6.6225242226
  H         5.7008238451        8.3684100154        6.6225254437
  H         6.8143304905        7.4994042587        5.6448212466
  C         7.4995046060        7.4999727156        7.4998194978
  H         7.3826635446        6.6519069249        8.2452432476
  H         7.3826476482        8.3480977819        8.2452422843
  C         8.7850213507        7.5000288101        6.6197171334
  O         8.5017455926        7.4999609696        5.4024972033
  O         9.9203188056        7.5000018704        7.2824804968
      10
 i =       76, time =        2.911, E =       -56.2204285722
  N         6.3142542474        7.5002092990        6.5765947854
  H         5.7019442169        6.6331647765        6.6237034764
  H         5.7019703731        8.3668556510        6.6237025856
  H         6.8131989038        7.4993697234        5.6457882423
  C         7.4994735615        7.4999725818        7.4998513538
  H         7.3834841769        6.6508389046        8.2468922514
  H         7.3834690052        8.3491632878        8.2468908368
  C         8.7852066324        7.5000287993        6.6198327030
  O         8.5004691936        7.4999598766        5.4030507789
  O         9.9214890760        7.5000022478        7.2833242044
      10
 i =       77, time =        2.949, E =       -56.2193441846
  N         6.3141944458        7.5002106964        6.5766725587
  H         5.7030985865        6.6347557060        6.6249364707
  H         5.7031283249        8.3652630004        6.6249340048
  H         6.8120299763        7.4993332000        5.6468036867
  C         7.4994416565        7.4999724639        7.4998863162
  H         7.3843935416        6.6497402888        8.2484443435
  H         7.3843788162        8.3502586603        8.2484426611
  C         8.7853958055        7.5000288036        6.6199515229
  O         8.4992054033        7.4999587032        5.4035942130
  O         9.9226552906        7.5000025780        7.2841498986
      10
 i =       78, time =        2.987, E =       -56.2181404794
  N         6.3141343154        7.5002120732        6.5767505741
  H         5.7042612925        6.6363786534        6.6262206190
  H         5.7042944291        8.3636381381        6.6262159799
  H         6.8108274152        7.4992948998        5.6478694903
  C         7.4994088446        7.4999724166        7.4999243836
  H         7.3853910278        6.6486153489        8.2499012039
  H         7.3853767091        8.3513804742        8.2498983691
  C         8.7855892439        7.5000290442        6.6200735588
  O         8.4979554278        7.4999575172        5.4041273866
  O         9.9238163649        7.5000028696        7.2849569576
      10
 i =       79, time =        3.026, E =       -56.2168391330
  N         6.3140741851        7.5002134609        6.5768289363
  H         5.7054276259        6.6380288114        6.6275520737
  H         5.7054639043        8.3619862463        6.6275454439
  H         6.8095951419        7.4992543896        5.6489877837
  C         7.4993749351        7.4999724000        7.4999654325
  H         7.3864770684        6.6474676428        8.2512630458
  H         7.3864634795        8.3525244582        8.2512598598
  C         8.7857866863        7.5000294558        6.6201989731
  O         8.4967203195        7.4999560216        5.4046500161
  O         9.9249711661        7.5000030248        7.2857445282
      10
 i =       80, time =        3.064, E =       -56.2154362201
  N         6.3140141372        7.5002147584        6.5769075806
  H         5.7065928706        6.6396987915        6.6289271900
  H         5.7066326642        8.3603140704        6.6289180570
  H         6.8083371189        7.4992116025        5.6501596574
  C         7.4993396686        7.4999725033        7.5000096975
  H         7.3876509531        6.6463020724        8.2525310244
  H         7.3876380779        8.3536861657        8.2525273910
  C         8.7859884087        7.5000299242        6.6203280168
  O         8.4955008829        7.4999545291        5.4051614974
  O         9.9261188065        7.5000031052        7.2865123821
      10
 i =       81, time =        3.102, E =       -56.2139221798
  N         6.3139541042        7.5002160584        6.5769867730
  H         5.7077527503        6.6413831693        6.6303418988
  H         5.7077958320        8.3586276540        6.6303304967
  H         6.8070578371        7.4991660027        5.6513865073
  C         7.4993032651        7.4999725877        7.5000566912
  H         7.3889115014        6.6451230932        8.2537068200
  H         7.3888997080        8.3548611563        8.2537029109
  C         8.7861945363        7.5000302698        6.6204606900
  O         8.4942982042        7.4999529546        5.4056616572
  O         9.9272582822        7.5000031675        7.2872597889
      10
 i =       82, time =        3.141, E =       -56.2122740092
  N         6.3138940847        7.5002174833        6.5770668638
  H         5.7089028380        6.6430746287        6.6317917239
  H         5.7089497965        8.3569340900        6.6317775620
  H         6.8057618084        7.4991176891        5.6526703118
  C         7.4992660268        7.4999726376        7.5001070060
  H         7.3902579730        6.6439344631        8.2547916259
  H         7.3902468777        8.3560460473        8.2547876256
  C         8.7864047665        7.5000304697        6.6205970314
  O         8.4931133235        7.4999516212        5.4061497453
  O         9.9283887186        7.5000032675        7.2879864042
      10
 i =       83, time =        3.179, E =       -56.2105086755
  N         6.3138344273        7.5002189836        6.5771480213
  H         5.7100382534        6.6447670860        6.6332723805
  H         5.7100882759        8.3552397701        6.6332556491
  H         6.8044533797        7.4990660868        5.6540116590
  C         7.4992280500        7.4999726727        7.5001604972
  H         7.3916894205        6.6427411909        8.2557868705
  H         7.3916791286        8.3572360125        8.2557827770
  C         8.7866192619        7.5000306045        6.6207369545
  O         8.4919470631        7.4999503332        5.4066254073
  O         9.9295091468        7.5000033984        7.2886918235
      10
 i =       84, time =        3.217, E =       -56.2086358509
  N         6.3137747786        7.5002206186        6.5772304481
  H         5.7111557251        6.6464535734        6.6347788987
  H         5.7112088184        8.3535513068        6.6347593383
  H         6.8031372990        7.4990114496        5.6554121253
  C         7.4991896410        7.4999727575        7.5002174019
  H         7.3932037025        6.6415473097        8.2566943446
  H         7.3931936606        8.3584270558        8.2566902981
  C         8.7868379558        7.5000307395        6.6208805021
  O         8.4908003930        7.4999492357        5.4070879994
  O         9.9306186164        7.5000036090        7.2893753828
      10
 i =       85, time =        3.256, E =       -56.2066407453
  N         6.3137151335        7.5002223611        6.5773143097
  H         5.7122512031        6.6481290087        6.6363065589
  H         5.7123061029        8.3518743177        6.6362846516
  H         6.8018183760        7.4989530698        5.6568739046
  C         7.4991510113        7.4999730158        7.5002775009
  H         7.3947993076        6.6403575749        8.2575148583
  H         7.3947897469        8.3596135670        8.2575102751
  C         8.7870608158        7.5000309662        6.6210276026
  O         8.4896739803        7.4999478859        5.4075375027
  O         9.9317161906        7.5000037278        7.2900369659
      10
 i =       86, time =        3.294, E =       -56.2045490997
  N         6.3136553630        7.5002242219        6.5773998856
  H         5.7133205227        6.6497862501        6.6378500112
  H         5.7133774256        8.3502152850        6.6378255226
  H         6.8005009309        7.4988915806        5.6583970896
  C         7.4991117993        7.4999732105        7.5003412422
  H         7.3964733051        6.6391757880        8.2582505439
  H         7.3964642130        8.3607922317        8.2582452505
  C         8.7872880930        7.5000312149        6.6211784893
  O         8.4885686575        7.4999465828        5.4079735068
  O         9.9328010802        7.5000037833        7.2906759836
      10
 i =       87, time =        3.332, E =       -56.2023489001
  N         6.3135951977        7.5002260249        6.5774873742
  H         5.7143601916        6.6514207261        6.6394039159
  H         5.7144185556        8.3485798099        6.6393771829
  H         6.7991897039        7.4988260356        5.6599834528
  C         7.4990723154        7.4999734078        7.5004087164
  H         7.3982231983        6.6380062559        8.2589021510
  H         7.3982149977        8.3619578149        8.2588955188
  C         8.7875193312        7.5000313786        6.6213330287
  O         8.4874849994        7.4999449967        5.4083958799
  O         9.9338720883        7.5000037730        7.2912923431
      10
 i =       88, time =        3.370, E =       -56.2000535600
  N         6.3135348208        7.5002277680        6.5775771158
  H         5.7153663355        6.6530253907        6.6409638060
  H         5.7154263097        8.3469743046        6.6409345870
  H         6.7978886907        7.4987568458        5.6616326268
  C         7.4990325985        7.4999734611        7.5004799797
  H         7.4000448138        6.6368535051        8.2594708068
  H         7.4000378908        8.3631069565        8.2594633196
  C         8.7877546705        7.5000314709        6.6214912676
  O         8.4864237066        7.4999436412        5.4088043896
  O         9.9349286393        7.5000037996        7.2918856093
      10
 i =       89, time =        3.409, E =       -56.1976540668
  N         6.3134743345        7.5002294216        6.5776694992
  H         5.7163349256        6.6545949889        6.6425236990
  H         5.7163961549        8.3454048126        6.6424925177
  H         6.7966025632        7.4986831303        5.6633444510
  C         7.4989927511        7.4999733130        7.5005549931
  H         7.4019353921        6.6357222384        8.2599572185
  H         7.4019301999        8.3642344555        8.2599489692
  C         8.7879941675        7.5000314869        6.6216532039
  O         8.4853853898        7.4999422312        5.4091986463
  O         9.9359698223        7.5000038667        7.2924556117
      10
 i =       90, time =        3.447, E =       -56.1951675901
  N         6.3134133852        7.5002310367        6.5777650471
  H         5.7172631138        6.6561236898        6.6440789925
  H         5.7173259465        8.3438758089        6.6440454329
  H         6.7953363630        7.4986055458        5.6651185867
  C         7.4989528393        7.4999731413        7.5006341276
  H         7.4038901404        6.6346159068        8.2603623121
  H         7.4038866573        8.3653376430        8.2603536175
  C         8.7882376015        7.5000316501        6.6218189004
  O         8.4843707185        7.4999408888        5.4095783898
  O         9.9369948278        7.5000039492        7.2930020314
      10
 i =       91, time =        3.485, E =       -56.1926044430
  N         6.3133520600        7.5002325840        6.5778637678
  H         5.7181480577        6.6576070690        6.6456237489
  H         5.7182120213        8.3423922245        6.6455881712
  H         6.7940947545        7.4985230126        5.6669546114
  C         7.4989128355        7.4999730881        7.5007169261
  H         7.4059045780        6.6335384228        8.2606872883
  H         7.4059030869        8.3664119026        8.2606784577
  C         8.7884851931        7.5000318210        6.6219884659
  O         8.4833801093        7.4999394523        5.4099431582
  O         9.9380032065        7.5000040667        7.2935245017
      10
 i =       92, time =        3.524, E =       -56.1899659168
  N         6.3132903222        7.5002341474        6.5779664673
  H         5.7189864486        6.6590394628        6.6471530554
  H         5.7190514778        8.3409592530        6.6471152762
  H         6.7928823304        7.4984360160        5.6688513512
  C         7.4988729119        7.4999731483        7.5008037121
  H         7.4079733481        6.6324939040        8.2609326227
  H         7.4079733840        8.3674537536        8.2609235314
  C         8.7887367252        7.5000319324        6.6221617959
  O         8.4824140833        7.4999380411        5.4102927120
  O         9.9389940980        7.5000042024        7.2940231046
      10
 i =       93, time =        3.562, E =       -56.1872693966
  N         6.3132279115        7.5002356834        6.5780734987
  H         5.7197752558        6.6604172279        6.6486617195
  H         5.7198408183        8.3395812212        6.6486217603
  H         6.7917032444        7.4983433872        5.6708066805
  C         7.4988333365        7.4999732998        7.5008940118
  H         7.4100902591        6.6314863285        8.2610984670
  H         7.4100919463        8.3684582438        8.2610886837
  C         8.7889920571        7.5000318533        6.6223390100
  O         8.4814731086        7.4999365058        5.4106267118
  O         9.9399670598        7.5000043947        7.2944973712
      10
 i =       94, time =        3.600, E =       -56.1845173783
  N         6.3131648026        7.5002372897        6.5781850929
  H         5.7205120845        6.6617357224        6.6501447643
  H         5.7205782761        8.3382624430        6.6501024603
  H         6.7905616560        7.4982459727        5.6728184295
  C         7.4987940467        7.4999733589        7.5009887236
  H         7.4122489269        6.6305178563        8.2611857535
  H         7.4122521279        8.3694234662        8.2611752867
  C         8.7892514381        7.5000316733        6.6225201949
  O         8.4805574281        7.4999349899        5.4109446759
  O         9.9409213829        7.5000046467        7.2949472570
      10
 i =       95, time =        3.639, E =       -56.1817080539
  N         6.3131012869        7.5002389839        6.5783012556
  H         5.7211943435        6.6629920301        6.6515983946
  H         5.7212614328        8.3370068622        6.6515534973
  H         6.7894616017        7.4981425509        5.6748832730
  C         7.4987553123        7.4999732894        7.5010875757
  H         7.4144427349        6.6295925566        8.2611940295
  H         7.4144474417        8.3703458082        8.2611823334
  C         8.7895148543        7.5000316754        6.6227051645
  O         8.4796674936        7.4999332376        5.4112466149
  O         9.9418564753        7.5000048294        7.2953725092
      10
 i =       96, time =        3.677, E =       -56.1788833478
  N         6.3130370691        7.5002406536        6.5784222823
  H         5.7218203356        6.6641820439        6.6530167118
  H         5.7218881228        8.3358175803        6.6529695512
  H         6.7884073857        7.4980334566        5.6769963335
  C         7.4987172357        7.4999732276        7.5011909275
  H         7.4166640258        6.6287133682        8.2611230622
  H         7.4166699728        8.3712223441        8.2611109725
  C         8.7897822257        7.5000318576        6.6228940209
  O         8.4788034703        7.4999314185        5.4115321586
  O         9.9427717425        7.5000049512        7.2957729242
      10
 i =       97, time =        3.715, E =       -56.1760214157
  N         6.3129721798        7.5002422703        6.5785485117
  H         5.7223883589        6.6653039641        6.6543958253
  H         5.7224559949        8.3346974053        6.6543464739
  H         6.7874031516        7.4979178625        5.6791538677
  C         7.4986801218        7.4999732936        7.5012987300
  H         7.4189060349        6.6278832788        8.2609726753
  H         7.4189132092        8.3720497655        8.2609596177
  C         8.7900537821        7.5000321659        6.6230868079
  O         8.4779657542        7.4999294150        5.4118012553
  O         9.9436666521        7.5000049501        7.2961483858
      10
 i =       98, time =        3.753, E =       -56.1731575392
  N         6.3129065214        7.5002438872        6.5786801890
  H         5.7228979383        6.6663543752        6.6557317579
  H         5.7229644721        8.3336486215        6.6556802553
  H         6.7864517356        7.4977958171        5.6813508676
  C         7.4986440204        7.4999734343        7.5014108237
  H         7.4211601714        6.6271042684        8.2607429048
  H         7.4211687270        8.3728265050        8.2607294002
  C         8.7903295552        7.5000324102        6.6232836750
  O         8.4771544466        7.4999274918        5.4120538607
  O         9.9445407894        7.5000050454        7.2964987419
      10
 i =       99, time =        3.792, E =       -56.1703024984
  N         6.3128403516        7.5002454837        6.5788175528
  H         5.7233462411        6.6673311996        6.6570203821
  H         5.7234106494        8.3326743261        6.6569670922
  H         6.7855562825        7.4976662106        5.6835819175
  C         7.4986087797        7.4999737069        7.5015272346
  H         7.4234197303        6.6263796130        8.2604327078
  H         7.4234297350        8.3735490108        8.2604183276
  C         8.7906091076        7.5000324532        6.6234844391
  O         8.4763697870        7.4999254378        5.4122896050
  O         9.9453934320        7.5000051580        7.2968237373
      10
 i =      100, time =        3.830, E =       -56.1674669828
  N         6.3127736637        7.5002471613        6.5789610486
  H         5.7237312450        6.6682308862        6.6582582732
  H         5.7237935090        8.3317766389        6.6582028468
  H         6.7847203622        7.4975288025        5.6858393059
  C         7.4985744441        7.4999738577        7.5016482757
  H         7.4256765346        6.6257107651        8.2600417627
  H         7.4256879539        8.3742158628        8.2600269436
  C         8.7908926520        7.5000323877        6.6236891699
  O         8.4756114306        7.4999235058        5.4125083384
  O         9.9462243440        7.5000053048        7.2971233855
      10
 i =      101, time =        3.868, E =       -56.1646749198
  N         6.3127062196        7.5002488687        6.5791103310
  H         5.7240522842        6.6690527282        6.6594428154
  H         5.7241124931        8.3309571498        6.6593850720
  H         6.7839464901        7.4973830971        5.6881164893
  C         7.4985410368        7.4999738464        7.5017733951
  H         7.4279224793        6.6251000356        8.2595694523
  H         7.4279356132        8.3748247460        8.2595534017
  C         8.7911801283        7.5000323287        6.6238978485
  O         8.4748792352        7.4999213768        5.4127098631
  O         9.9470331405        7.5000054432        7.2973975297
      10
 i =      102, time =        3.907, E =       -56.1619192607
  N         6.3126384164        7.5002504559        6.5792656867
  H         5.7243076163        6.6697932951        6.6605703417
  H         5.7243658329        8.3302184412        6.6605101364
  H         6.7832377557        7.4972285996        5.6904068315
  C         7.4985082143        7.4999738385        7.5019031120
  H         7.4301498852        6.6245480859        8.2590147040
  H         7.4301645328        8.3753750906        8.2589983082
  C         8.7914713759        7.5000323898        6.6241103463
  O         8.4741732212        7.4999192139        5.4128938881
  O         9.9478192512        7.5000055470        7.2976461117
      10
 i =      103, time =        3.945, E =       -56.1592412089
  N         6.3125701233        7.5002519891        6.5794270378
  H         5.7244969576        6.6704532579        6.6616387799
  H         5.7245525384        8.3295616687        6.6615760672
  H         6.7825965026        7.4970651621        5.6927018225
  C         7.4984759844        7.4999737043        7.5020366168
  H         7.4323518535        6.6240583314        8.2583756541
  H         7.4323685985        8.3758636246        8.2583584396
  C         8.7917667301        7.5000325638        6.6243268060
  O         8.4734931986        7.4999168637        5.4130605812
  O         9.9485825450        7.5000057290        7.2978691602
      10
 i =      104, time =        3.983, E =       -56.1566552265
  N         6.3125009709        7.5002534140        6.5795943818
  H         5.7246200370        6.6710308932        6.6626449707
  H         5.7246730235        8.3289876683        6.6625798724
  H         6.7820248724        7.4968919892        5.6949930163
  C         7.4984444688        7.4999734889        7.5021741938
  H         7.4345208943        6.6236309030        8.2576519054
  H         7.4345394453        8.3762894757        8.2576335328
  C         8.7920660007        7.5000327329        6.6245470999
  O         8.4728392904        7.4999145604        5.4132097564
  O         9.9493228529        7.5000059234        7.2980666457
      10
 i =      105, time =        4.022, E =       -56.1541695122
  N         6.3124315901        7.5002547694        6.5797674062
  H         5.7246761153        6.6715258082        6.6635869508
  H         5.7247258481        8.3284977774        6.6635195128
  H         6.7815254951        7.4967090154        5.6972724680
  C         7.4984136963        7.4999733696        7.5023158157
  H         7.4366503852        6.6232670401        8.2568422715
  H         7.4366712405        8.3766514223        8.2568221609
  C         8.7923691472        7.5000327475        6.6247714218
  O         8.4722110268        7.4999122201        5.4133416741
  O         9.9500401604        7.5000061934        7.2982385119
      10
 i =      106, time =        4.060, E =       -56.1518250623
  N         6.3123616962        7.5002560458        6.5799459706
  H         5.7246655623        6.6719365105        6.6644630741
  H         5.7247119542        8.3280922113        6.6643930197
  H         6.7810996731        7.4965150959        5.6995304840
  C         7.4983834038        7.4999732865        7.5024617792
  H         7.4387341144        6.6229673592        8.2559447210
  H         7.4387568885        8.3769495469        8.2559230080
  C         8.7926761937        7.5000326052        6.6249996081
  O         8.4716082946        7.4999100185        5.4134560494
  O         9.9507342232        7.5000064554        7.2983846435
      10
 i =      107, time =        4.098, E =       -56.1496423134
  N         6.3122915691        7.5002576553        6.5801299093
  H         5.7245872878        6.6722626571        6.6652709820
  H         5.7246299299        8.3277713204        6.6651986528
  H         6.7807497318        7.4963101145        5.7017592085
  C         7.4983540008        7.4999730347        7.5026117379
  H         7.4407665602        6.6227339238        8.2549580102
  H         7.4407911948        8.3771820587        8.2549342587
  C         8.7929872432        7.5000325010        6.6252316255
  O         8.4710307638        7.4999077131        5.4135530387
  O         9.9514048418        7.5000066829        7.2985050654
      10
 i =      108, time =        4.136, E =       -56.1476165475
  N         6.3122212318        7.5002592147        6.5803191512
  H         5.7244421568        6.6725029451        6.6660098554
  H         5.7244810045        8.3275354684        6.6659346222
  H         6.7804764305        7.4960926856        5.7039506896
  C         7.4983253356        7.4999728039        7.5027661908
  H         7.4427417696        6.6225653626        8.2538804894
  H         7.4427684437        8.3773498858        8.2538557868
  C         8.7933024106        7.5000323779        6.6254674628
  O         8.4704777314        7.4999055455        5.4136325096
  O         9.9520521127        7.5000069127        7.2985997585
      10
 i =      109, time =        4.175, E =       -56.1457978482
  N         6.3121505596        7.5002608311        6.5805135435
  H         5.7242300813        6.6726583034        6.6666788458
  H         5.7242652839        8.3273852011        6.6666006719
  H         6.7802813969        7.4958626355        5.7060954741
  C         7.4982975035        7.4999726266        7.5029245484
  H         7.4446549376        6.6224622950        8.2527113423
  H         7.4446834040        8.3774520922        8.2526845978
  C         8.7936211656        7.5000323261        6.6257068868
  O         8.4699494079        7.4999031453        5.4136943357
  O         9.9526754893        7.5000071287        7.2986684638
      10
 i =      110, time =        4.213, E =       -56.1441956909
  N         6.3120797649        7.5002624284        6.5807132244
  H         5.7239514729        6.6727273154        6.6672755756
  H         5.7239832113        8.3273207424        6.6671943862
  H         6.7801655481        7.4956184000        5.7081841543
  C         7.4982700685        7.4999725254        7.5030871900
  H         7.4465021853        6.6224248210        8.2514483078
  H         7.4465325574        8.3774885223        8.2514202532
  C         8.7939439481        7.5000322726        6.6259498452
  O         8.4694450351        7.4999008642        5.4137388027
  O         9.9532750201        7.5000072851        7.2987113721
      10
 i =      111, time =        4.251, E =       -56.1428279576
  N         6.3120087129        7.5002641782        6.5809176032
  H         5.7236066900        6.6727113934        6.6678002605
  H         5.7236355065        8.3273424784        6.6677158421
  H         6.7801300396        7.4953600898        5.7102100505
  C         7.4982429463        7.4999725995        7.5032533378
  H         7.4482804373        6.6224539428        8.2500901293
  H         7.4483124108        8.3774586842        8.2500602853
  C         8.7942706403        7.5000322003        6.6261965879
  O         8.4689646097        7.4998983973        5.4137658600
  O         9.9538505805        7.5000074216        7.2987280980
      10
 i =      112, time =        4.290, E =       -56.1417044089
  N         6.3119374845        7.5002657543        6.5811264939
  H         5.7231968211        6.6726094439        6.6682519706
  H         5.7232227386        8.3274501582        6.6681638115
  H         6.7801756967        7.4950867368        5.7121641185
  C         7.4982160375        7.4999726546        7.5034234004
  H         7.4499848831        6.6225487886        8.2486348976
  H         7.4500183623        8.3773635296        8.2486042962
  C         8.7946010180        7.5000321082        6.6264469446
  O         8.4685078188        7.4998960466        5.4137756135
  O         9.9544016618        7.5000075311        7.2987187741
      10
 i =      113, time =        4.328, E =       -56.1408495775
  N         6.3118663036        7.5002674076        6.5813399717
  H         5.7227221342        6.6724212419        6.6686298463
  H         5.7227453437        8.3276442525        6.6685379500
  H         6.7803027485        7.4947973533        5.7140396593
  C         7.4981889473        7.4999726774        7.5035967713
  H         7.4516144939        6.6227083451        8.2470827240
  H         7.4516494312        8.3772038765        8.2470509096
  C         8.7949351332        7.5000321233        6.6267008280
  O         8.4680743260        7.4998935082        5.4137679804
  O         9.9549285168        7.5000076314        7.2986834743
      10
 i =      114, time =        4.366, E =       -56.1402585336
  N         6.3117950518        7.5002691156        6.5815576054
  H         5.7221846458        6.6721469251        6.6689337449
  H         5.7222051151        8.3279240185        6.6688379684
  H         6.7805113700        7.4944908387        5.7158294641
  C         7.4981617009        7.4999725018        7.5037739668
  H         7.4531658158        6.6229324280        8.2454321889
  H         7.4532019298        8.3769801662        8.2453996706
  C         8.7952728893        7.5000321578        6.6269581384
  O         8.4676637408        7.4998909041        5.4137428247
  O         9.9554309774        7.5000076593        7.2986222241
      10
 i =      115, time =        4.405, E =       -56.1399558021
  N         6.3117235891        7.5002709864        6.5817795844
  H         5.7215847418        6.6717876507        6.6691630935
  H         5.7216026714        8.3282893313        6.6690632811
  H         6.7808014375        7.4941663574        5.7175279004
  C         7.4981344178        7.4999722424        7.5039543797
  H         7.4546374987        6.6232207474        8.2436826663
  H         7.4546747777        8.3766921963        8.2436482660
  C         8.7956144577        7.5000323175        6.6272188949
  O         8.4672758770        7.4998880953        5.4137004375
  O         9.9559091706        7.5000076393        7.2985351946
      10
 i =      116, time =        4.443, E =       -56.1399333626
  N         6.3116517831        7.5002728369        6.5820057959
  H         5.7209261325        6.6713437358        6.6693172207
  H         5.7209407381        8.3287395465        6.6692133403
  H         6.7811736518        7.4938226861        5.7191290539
  C         7.4981067087        7.4999721041        7.5041382401
  H         7.4560281829        6.6235708461        8.2418343388
  H         7.4560663993        8.3763427332        8.2417989211
  C         8.7959598358        7.5000323873        6.6274828175
  O         8.4669103145        7.4998851129        5.4136406059
  O         9.9563630639        7.5000075695        7.2984221291
      10
 i =      117, time =        4.481, E =       -56.1401922321
  N         6.3115799513        7.5002747812        6.5822359824
  H         5.7202096987        6.6708173670        6.6693968946
  H         5.7202204977        8.3292732032        6.6692884635
  H         6.7816263338        7.4934589980        5.7206271721
  C         7.4980790024        7.4999720493        7.5043253816
  H         7.4573364522        6.6239826725        8.2398871839
  H         7.4573758804        8.3759312272        8.2398501717
  C         8.7963089190        7.5000323868        6.6277500331
  O         8.4665670268        7.4998817944        5.4135637802
  O         9.9567926201        7.5000075983        7.2982832058
      10
 i =      118, time =        4.519, E =       -56.1407294326
  N         6.3115077246        7.5002767732        6.5824700665
  H         5.7194381633        6.6702080935        6.6694008946
  H         5.7194446910        8.3298894957        6.6692876197
  H         6.7821583855        7.4930742235        5.7220192029
  C         7.4980512921        7.4999718462        7.5045160250
  H         7.4585611892        6.6244539336        8.2378412570
  H         7.4586023187        8.3754604238        8.2378032396
  C         8.7966620062        7.5000322932        6.6280205532
  O         8.4662456463        7.4998784218        5.4134700316
  O         9.9571980524        7.5000077640        7.2981184872
      10
 i =      119, time =        4.558, E =       -56.1415128654
  N         6.3114349557        7.5002789618        6.5827078702
  H         5.7186134088        6.6695189164        6.6693305200
  H         5.7186157162        8.3305869435        6.6692115228
  H         6.7827686564        7.4926667122        5.7233017041
  C         7.4980236709        7.4999715617        7.5047099602
  H         7.4597029397        6.6249838804        8.2356987503
  H         7.4597460144        8.3749315289        8.2356594457
  C         8.7970187080        7.5000322160        6.6282940430
  O         8.4659461286        7.4998749411        5.4133593163
  O         9.9575792171        7.5000081186        7.2979277631
      10
 i =      120, time =        4.596, E =       -56.1425489729
  N         6.3113617080        7.5002812568        6.5829496324
  H         5.7177379605        6.6687492647        6.6691850303
  H         5.7177354954        8.3313651775        6.6690601652
  H         6.7834551696        7.4922353942        5.7244700436
  C         7.4979960857        7.4999712652        7.5049076532
  H         7.4607605039        6.6255692483        8.2334606970
  H         7.4608060348        8.3743473818        8.2334211069
  C         8.7973792137        7.5000321827        6.6285703814
  O         8.4656680958        7.4998715100        5.4132321227
  O         9.9579360992        7.5000085007        7.2977113635
      10
 i =      121, time =        4.634, E =       -56.1438313879
  N         6.3112876537        7.5002835490        6.5831954103
  H         5.7168147397        6.6679018582        6.6689646023
  H         5.7168074678        8.3322224595        6.6688336721
  H         6.7842158718        7.4917788587        5.7255229565
  C         7.4979686570        7.4999708327        7.5051081847
  H         7.4617346981        6.6262085521        8.2311317743
  H         7.4617825378        8.3737095567        8.2310905715
  C         8.7977433992        7.5000322799        6.6288498214
  O         8.4654113666        7.4998678967        5.4130878483
  O         9.9582688859        7.5000089712        7.2974689611
      10
 i =      122, time =        4.673, E =       -56.1452975442
  N         6.3112131940        7.5002860796        6.5834446104
  H         5.7158465591        6.6669774714        6.6686698010
  H         5.7158338160        8.3331563226        6.6685325896
  H         6.7850488886        7.4912955424        5.7264569237
  C         7.4979413772        7.4999703949        7.5053119870
  H         7.4626256031        6.6268995806        8.2287138686
  H         7.4626754854        8.3730200123        8.2286716580
  C         8.7981113263        7.5000321347        6.6291319987
  O         8.4651756215        7.4998641945        5.4129272464
  O         9.9585771726        7.5000093612        7.2972010406
      10
 i =      123, time =        4.711, E =       -56.1469784667
  N         6.3111379267        7.5002888757        6.5836974079
  H         5.7148361956        6.6659787525        6.6683014767
  H         5.7148181949        8.3341649525        6.6681568615
  H         6.7859521531        7.4907842420        5.7272702041
  C         7.4979141939        7.4999700978        7.5055180480
  H         7.4634331494        6.6276406600        8.2262120325
  H         7.4634852440        8.3722806798        8.2261678045
  C         8.7984832228        7.5000318681        6.6294171742
  O         8.4649609410        7.4998603921        5.4127501134
  O         9.9588611499        7.5000097585        7.2969073217
      10
 i =      124, time =        4.749, E =       -56.1487833825
  N         6.3110617344        7.5002918577        6.5839536414
  H         5.7137880459        6.6649068876        6.6678596232
  H         5.7137644126        8.3352460489        6.6677072993
  H         6.7869231723        7.4902426758        5.7279600131
  C         7.4978870258        7.4999696654        7.5057269592
  H         7.4641580374        6.6284270762        8.2236316987
  H         7.4642116320        8.3714958857        8.2235857313
  C         8.7988587201        7.5000314896        6.6297052023
  O         8.4647670696        7.4998565351        5.4125564171
  O         9.9591206024        7.5000100583        7.2965879040
      10
 i =      125, time =        4.788, E =       -56.1507303591
  N         6.3109850130        7.5002949967        6.5842135233
  H         5.7127042275        6.6637656301        6.6673453977
  H         5.7126757958        8.3363965832        6.6671845689
  H         6.7879585078        7.4896696302        5.7285250126
  C         7.4978601749        7.4999690503        7.5059381257
  H         7.4647995626        6.6292587727        8.2209778448
  H         7.4648554963        8.3706667802        8.2209302510
  C         8.7992378873        7.5000313119        6.6299960124
  O         8.4645942504        7.4998526960        5.4123465837
  O         9.9593555384        7.5000102921        7.2962428900
      10
 i =      126, time =        4.826, E =       -56.1527403897
  N         6.3109071041        7.5002982827        6.5844773460
  H         5.7115898127        6.6625569427        6.6667589045
  H         5.7115568077        8.3376140330        6.6665893401
  H         6.7890554732        7.4890636261        5.7289648638
  C         7.4978335692        7.4999685082        7.5061518956
  H         7.4653587755        6.6301311284        8.2182577231
  H         7.4654168615        8.3697968271        8.2182095373
  C         8.7996205902        7.5000311429        6.6302894963
  O         8.4644422046        7.4998488219        5.4121204312
  O         9.9595660593        7.5000104270        7.2958721244
      10
 i =      127, time =        4.864, E =       -56.1548162953
  N         6.3108285735        7.5003018371        6.5847446337
  H         5.7104472075        6.6612846934        6.6661021249
  H         5.7104108793        8.3388953395        6.6659226355
  H         6.7902103358        7.4884227420        5.7292797129
  C         7.4978072596        7.4999679868        7.5063682023
  H         7.4658360292        6.6310411748        8.2154800345
  H         7.4658967100        8.3688898208        8.2154309486
  C         8.8000071350        7.5000311674        6.6305854169
  O         8.4643110472        7.4998448572        5.4118784457
  O         9.9597519034        7.5000105503        7.2954758449
      10
 i =      128, time =        4.902, E =       -56.1568894027
  N         6.3107487220        7.5003055751        6.5850153567
  H         5.7092822103        6.6599520432        6.6653753099
  H         5.7092425730        8.3402357111        6.6651861126
  H         6.7914196997        7.4877445062        5.7294689204
  C         7.4977810691        7.4999675029        7.5065870951
  H         7.4662310997        6.6319841068        8.2126530391
  H         7.4662943350        8.3679493402        8.2126030599
  C         8.8003975921        7.5000310230        6.6308843350
  O         8.4642004664        7.4998406657        5.4116205733
  O         9.9599136206        7.5000106853        7.2950540147
      10
 i =      129, time =        4.941, E =       -56.1589577462
  N         6.3106679405        7.5003094863        6.5852894411
  H         5.7080979768        6.6585632521        6.6645801148
  H         5.7080562820        8.3416327463        6.6643800995
  H         6.7926789708        7.4870279507        5.7295323376
  C         7.4977554795        7.4999670586        7.5068084238
  H         7.4665449777        6.6329574283        8.2097861042
  H         7.4666105964        8.3669783493        8.2097348014
  C         8.8007919806        7.5000308962        6.6311859363
  O         8.4641103794        7.4998363342        5.4113470536
  O         9.9600507133        7.5000108796        7.2946067211
      10
 i =      130, time =        4.979, E =       -56.1609721632
  N         6.3105866030        7.5003135480        6.5855671106
  H         5.7068998022        6.6571226530        6.6637183076
  H         5.7068558444        8.3430807773        6.6635069887
  H         6.7939843902        7.4862699911        5.7294687663
  C         7.4977301820        7.4999665855        7.5070320635
  H         7.4667783453        6.6339565033        8.2068894532
  H         7.4668459966        8.3659814706        8.2068368888
  C         8.8011904369        7.5000306899        6.6314900657
  O         8.4640406343        7.4998318100        5.4110583875
  O         9.9601634446        7.5000109786        7.2941345066
      10
 i =      131, time =        5.017, E =       -56.1629250637
  N         6.3105040394        7.5003178899        6.5858483260
  H         5.7056919150        6.6556354750        6.6627912235
  H         5.7056466097        8.3445765372        6.6625679062
  H         6.7953310266        7.4854694785        5.7292803134
  C         7.4977054771        7.4999660144        7.5072576716
  H         7.4669305656        6.6349795504        8.2039716775
  H         7.4670003148        8.3649618404        8.2039182193
  C         8.8015927015        7.5000307009        6.6317969669
  O         8.4639914635        7.4998271758        5.4107542866
  O         9.9602518286        7.5000110829        7.2936370221
      10
 i =      132, time =        5.056, E =       -56.1647926658
  N         6.3104208296        7.5003224884        6.5861327269
  H         5.7044788732        6.6541046381        6.6618006447
  H         5.7044316811        8.3461150525        6.6615652218
  H         6.7967135550        7.4846230135        5.7289681996
  C         7.4976812663        7.4999653570        7.5074856877
  H         7.4670022512        6.6360193638        8.2010440226
  H         7.4670733670        8.3639250117        8.2009908026
  C         8.8019988800        7.5000306468        6.6321066111
  O         8.4639626986        7.4998222371        5.4104352891
  O         9.9603156335        7.5000111349        7.2931148519
      10
 i =      133, time =        5.094, E =       -56.1665476864
  N         6.3103362032        7.5003274392        6.5864206673
  H         5.7032646877        6.6525371746        6.6607490729
  H         5.7032170357        8.3476909253        6.6605006065
  H         6.7981274930        7.4837294363        5.7285330164
  C         7.4976574916        7.4999647190        7.5077150358
  H         7.4669933930        6.6370750623        8.1981174103
  H         7.4670665691        8.3628734935        8.1980636781
  C         8.8024089816        7.5000306627        6.6324185919
  O         8.4639545545        7.4998171526        5.4101015719
  O         9.9603554580        7.5000113535        7.2925679864
      10
 i =      134, time =        5.132, E =       -56.1681641601
  N         6.3102506279        7.5003325481        6.5867119724
  H         5.7020542794        6.6509370382        6.6596384802
  H         5.7020055848        8.3492984842        6.6593768507
  H         6.7995679972        7.4827853392        5.7279767901
  C         7.4976339129        7.4999641249        7.5079463709
  H         7.4669033508        6.6381403896        8.1952013834
  H         7.4669785146        8.3618118497        8.1951488810
  C         8.8028224852        7.5000303580        6.6327331932
  O         8.4639669307        7.4998118105        5.4097533271
  O         9.9603706805        7.5000116539        7.2919966638
      10
 i =      135, time =        5.171, E =       -56.1697041538
  N         6.3101639235        7.5003379540        6.5870065049
  H         5.7008526388        6.6493108896        6.6584723162
  H         5.7008036087        8.3509326864        6.6581961573
  H         6.8010295596        7.4817894698        5.7273020776
  C         7.4976107927        7.4999636374        7.5081789037
  H         7.4667326285        6.6392121338        8.1923076709
  H         7.4668103104        8.3607444552        8.1922559527
  C         8.8032397304        7.5000302548        6.6330500761
  O         8.4640000762        7.4998063929        5.4093910503
  O         9.9603617253        7.5000120598        7.2914010511
      10
 i =      136, time =        5.209, E =       -56.1710733587
  N         6.3100753472        7.5003435542        6.5873041401
  H         5.6996651835        6.6476637945        6.6572525108
  H         5.6996154829        8.3525863717        6.6569622566
  H         6.8025070240        7.4807377390        5.7265099994
  C         7.4975880601        7.4999631738        7.5084129445
  H         7.4664813880        6.6402836430        8.1894453669
  H         7.4665619513        8.3596768020        8.1893955398
  C         8.8036601947        7.5000300531        6.6333690634
  O         8.4640539535        7.4998006177        5.4090148935
  O         9.9603286037        7.5000125014        7.2907814247
      10
 i =      137, time =        5.247, E =       -56.1723602771
  N         6.3099859920        7.5003493997        6.5876050118
  H         5.6984937694        6.6460027557        6.6559835257
  H         5.6984443444        8.3542544356        6.6556777007
  H         6.8039952094        7.4796298084        5.7256033527
  C         7.4975663244        7.4999625936        7.5086484619
  H         7.4661486232        6.6413533350        8.1866240010
  H         7.4662320675        8.3586123923        8.1865760413
  C         8.8040838433        7.5000301201        6.6336904791
  O         8.4641289382        7.4997946994        5.4086252434
  O         9.9602709740        7.5000129663        7.2901384104
      10
 i =      138, time =        5.285, E =       -56.1735228220
  N         6.3098944966        7.5003554057        6.5879091062
  H         5.6973457152        6.6443331220        6.6546673843
  H         5.6972968363        8.3559299120        6.6543458889
  H         6.8054895258        7.4784608839        5.7245850640
  C         7.4975451562        7.4999616972        7.5088850378
  H         7.4657348201        6.6424137168        8.1838530985
  H         7.4658209429        8.3575560083        8.1838065828
  C         8.8045107981        7.5000301117        6.6340138274
  O         8.4642250066        7.4997882727        5.4082224289
  O         9.9601895229        7.5000134595        7.2894719997
      10
 i =      139, time =        5.324, E =       -56.1745937942
  N         6.3098016028        7.5003616491        6.5882164699
  H         5.6962229417        6.6426620496        6.6533087918
  H         5.6961763431        8.3576063717        6.6529703911
  H         6.8069845502        7.4772310627        5.7234583140
  C         7.4975250153        7.4999609158        7.5091232772
  H         7.4652394126        6.6434626455        8.1811396211
  H         7.4653282523        8.3565122718        8.1810931495
  C         8.8049411942        7.5000301808        6.6343392596
  O         8.4643423615        7.4997817140        5.4078067005
  O         9.9600835377        7.5000139402        7.2887827282
      10
 i =      140, time =        5.362, E =       -56.1755848880
  N         6.3097077876        7.5003678248        6.5885274114
  H         5.6951302692        6.6409946908        6.6519110463
  H         5.6950862380        8.3592778639        6.6515557202
  H         6.8084745026        7.4759352661        5.7222264938
  C         7.4975054466        7.4999602800        7.5093627020
  H         7.4646616580        6.6444933563        8.1784903552
  H         7.4647529903        8.3554857823        8.1784450819
  C         8.8053749908        7.5000299964        6.6346667945
  O         8.4644812125        7.4997747318        5.4073785886
  O         9.9599536685        7.5000144157        7.2880710792
      10
 i =      141, time =        5.400, E =       -56.1765076150
  N         6.3096122436        7.5003741613        6.5888419999
  H         5.6940715075        6.6393380747        6.6504791604
  H         5.6940316841        8.3609383280        6.6501050446
  H         6.8099543180        7.4745736599        5.7208942146
  C         7.4974865621        7.4999597082        7.5096025679
  H         7.4640019008        6.6455041749        8.1759116747
  H         7.4640957974        8.3544803157        8.1758668720
  C         8.8058118415        7.5000299719        6.6349962264
  O         8.4646417407        7.4997677335        5.4069381270
  O         9.9597998748        7.5000148282        7.2873373256
      10
 i =      142, time =        5.439, E =       -56.1773708996
  N         6.3095159340        7.5003805474        6.5891606000
  H         5.6930493922        6.6376974841        6.6490166183
  H         5.6930141561        8.3625810869        6.6486236316
  H         6.8114186347        7.4731414378        5.7194655040
  C         7.4974684038        7.4999588629        7.5098434514
  H         7.4632584040        6.6464895878        8.1734087768
  H         7.4633549913        8.3534997757        8.1733653504
  C         8.8062516250        7.5000298252        6.6353274337
  O         8.4648239968        7.4997604523        5.4064859080
  O         9.9596218230        7.5000152247        7.2865821972
      10
 i =      143, time =        5.477, E =       -56.1782153549
  N         6.3094179840        7.5003870673        6.5894830789
  H         5.6920693323        6.6360802145        6.6475291014
  H         5.6920401752        8.3642003357        6.6471152542
  H         6.8128625477        7.4716389392        5.7179470901
  C         7.4974506770        7.4999581245        7.5100844913
  H         7.4624325880        6.6474455051        8.1709861012
  H         7.4625321027        8.3525502384        8.1709434837
  C         8.8066943636        7.5000299553        6.6356603778
  O         8.4650282773        7.4997531303        5.4060220549
  O         9.9594201493        7.5000156087        7.2858057226
      10
 i =      144, time =        5.515, E =       -56.1790122670
  N         6.3093184345        7.5003936102        6.5898096314
  H         5.6911344993        6.6344914053        6.6460201259
  H         5.6911112756        8.3657896521        6.6455854809
  H         6.8142829112        7.4700614607        5.7163434730
  C         7.4974332145        7.4999572225        7.5103262538
  H         7.4615230912        6.6483670581        8.1686461939
  H         7.4616255365        8.3516343798        8.1686060985
  C         8.8071399120        7.5000298862        6.6359949964
  O         8.4652546001        7.4997452833        5.4055470011
  O         9.9591943912        7.5000160835        7.2850088225
      10
 i =      145, time =        5.554, E =       -56.1798524209
  N         6.3092170697        7.5004004393        6.5901403408
  H         5.6902474265        6.6329385764        6.6444960456
  H         5.6902312300        8.3673435943        6.6440384225
  H         6.8156748885        7.4684092304        5.7146604459
  C         7.4974163328        7.4999564700        7.5105681996
  H         7.4605302503        6.6492531765        8.1663929667
  H         7.4606355050        8.3507548472        8.1663533225
  C         8.8075882623        7.5000300028        6.6363314122
  O         8.4655032543        7.4997373546        5.4050612469
  O         9.9589451371        7.5000165777        7.2841917772
      10
 i =      146, time =        5.592, E =       -56.1806590212
  N         6.3091133789        7.5004071345        6.5904746539
  H         5.6894125418        6.6314259862        6.6429605794
  H         5.6894037971        8.3688566437        6.6424807116
  H         6.8170343061        7.4666781756        5.7129050318
  C         7.4974001496        7.4999556735        7.5108101103
  H         7.4594534800        6.6500966502        8.1642274532
  H         7.4595615832        8.3499163283        8.1641894542
  C         8.8080392024        7.5000298811        6.6366692443
  O         8.4657744673        7.4997288488        5.4045649356
  O         9.9586721008        7.5000171494        7.2833551843
      10
 i =      147, time =        5.630, E =       -56.1815487946
  N         6.3090081341        7.5004140403        6.5908128440
  H         5.6886305342        6.6299599025        6.6414207588
  H         5.6886307549        8.3703235098        6.6409163597
  H         6.8183577282        7.4648696654        5.7110832133
  C         7.4973848838        7.4999550732        7.5110525964
  H         7.4582935395        6.6508960680        8.1621514999
  H         7.4584038398        8.3491222271        8.1621134729
  C         8.8084926960        7.5000299818        6.6370085407
  O         8.4660684253        7.4997204939        5.4040590907
  O         9.9583753078        7.5000176708        7.2824998543
      10
 i =      148, time =        5.668, E =       -56.1824079352
  N         6.3089005036        7.5004208628        6.5911546424
  H         5.6879058434        6.6285443135        6.6398796821
  H         5.6879159581        8.3717388641        6.6393514041
  H         6.8196409501        7.4629797799        5.7092017596
  C         7.4973702053        7.4999544465        7.5112947351
  H         7.4570494120        6.6516470127        8.1601647498
  H         7.4571623102        8.3483759168        8.1601276654
  C         8.8089486105        7.5000299288        6.6373492703
  O         8.4663852735        7.4997116890        5.4035437577
  O         9.9580552057        7.5000182740        7.2816260646
      10
 i =      149, time =        5.707, E =       -56.1833241648
  N         6.3087913659        7.5004279917        6.5915002066
  H         5.6872389782        6.6271846184        6.6383448721
  H         5.6872602470        8.3730975610        6.6377903708
  H         6.8208815229        7.4610105417        5.7072685777
  C         7.4973566380        7.4999538184        7.5115366944
  H         7.4557228245        6.6523488946        8.1582669953
  H         7.4558377315        8.3476798369        8.1582304996
  C         8.8094071772        7.5000301329        6.6376913194
  O         8.4667249953        7.4997031020        5.4030195097
  O         9.9577109825        7.5000187448        7.2807350176
      10
 i =      150, time =        5.745, E =       -56.1842775024
  N         6.3086805711        7.5004350112        6.5918493472
  H         5.6866332941        6.6258844576        6.6368189698
  H         5.6866668323        8.3743952610        6.6362394255
  H         6.8220765123        7.4589590413        5.7052912568
  C         7.4973433808        7.4999528586        7.5117783293
  H         7.4543142003        6.6529959570        8.1564582234
  H         7.4544314574        8.3470377174        8.1564239677
  C         8.8098683523        7.5000300411        6.6380347062
  O         8.4670877431        7.4996940468        5.4024868510
  O         9.9573433905        7.5000193004        7.2798271088
      10
 i =      151, time =        5.783, E =       -56.1852562923
  N         6.3085680465        7.5004421666        6.5922020600
  H         5.6860901783        6.6246490234        6.6353099539
  H         5.6861375566        8.3756278232        6.6347023285
  H         6.8232232740        7.4568285268        5.7032775252
  C         7.4973308832        7.4999520264        7.5120192368
  H         7.4528248809        6.6535874837        8.1547373161
  H         7.4529440339        8.3464525019        8.1547037222
  C         8.8103319471        7.5000300473        6.6383793325
  O         8.4674738695        7.4996850840        5.4019457170
  O         9.9569522681        7.5000197555        7.2789032022
      10
 i =      152, time =        5.822, E =       -56.1862889963
  N         6.3084542558        7.5004491978        6.5925587156
  H         5.6856106422        6.6234806074        6.6338200878
  H         5.6856729090        8.3767924110        6.6331854616
  H         6.8243202257        7.4546169984        5.7012345687
  C         7.4973189140        7.4999511260        7.5122597478
  H         7.4512559370        6.6541194719        8.1531026556
  H         7.4513774831        8.3459250650        8.1530706922
  C         8.8107980171        7.5000297062        6.6387249919
  O         8.4678833047        7.4996752974        5.4013964379
  O         9.9565376427        7.5000204049        7.2779643893
      10
 i =      153, time =        5.860, E =       -56.1873916504
  N         6.3083385885        7.5004561748        6.5929184562
  H         5.6851963249        6.6223843096        6.6323571485
  H         5.6852747403        8.3778846851        6.6316922110
  H         6.8253647123        7.4523294963        5.6991721461
  C         7.4973075628        7.4999503568        7.5124992279
  H         7.4496107410        6.6545926526        8.1515528886
  H         7.4497333998        8.3454576861        8.1515211478
  C         8.8112662419        7.5000297403        6.6390717320
  O         8.4683164829        7.4996654420        5.4008398492
  O         9.9561001221        7.5000208961        7.2770109323
      10
 i =      154, time =        5.898, E =       -56.1885137321
  N         6.3082214370        7.5004627589        6.5932814350
  H         5.6848481884        6.6213618346        6.6309244574
  H         5.6849441073        8.3789023653        6.6302301624
  H         6.8263550428        7.4499652822        5.6970967873
  C         7.4972970218        7.4999497559        7.5127383966
  H         7.4478887099        6.6550017329        8.1500863104
  H         7.4480133779        8.3450531698        8.1500565324
  C         8.8117369509        7.5000296797        6.6394197412
  O         8.4687735952        7.4996547048        5.4002760071
  O         9.9556390665        7.5000213990        7.2760441797
      10
 i =      155, time =        5.937, E =       -56.1896973650
  N         6.3081021711        7.5004691609        6.5936470354
  H         5.6845674397        6.6204166352        6.6295273241
  H         5.6846830420        8.3798424967        6.6288000760
  H         6.8272896153        7.4475308293        5.6950169720
  C         7.4972872945        7.4999490672        7.5129768096
  H         7.4460950109        6.6553472951        8.1487010351
  H         7.4462204473        8.3447129823        8.1486711810
  C         8.8122101421        7.5000300097        6.6397688632
  O         8.4692545624        7.4996439834        5.3997057906
  O         9.9551554390        7.5000218074        7.2750646247
      10
 i =      156, time =        5.975, E =       -56.1908951131
  N         6.3079811066        7.5004752071        6.5940151178
  H         5.6843555234        6.6195519789        6.6281694809
  H         5.6844925358        8.3807015650        6.6274099904
  H         6.8281671759        7.4450270585        5.6929405066
  C         7.4972781989        7.4999483379        7.5132144854
  H         7.4442323455        6.6556270082        8.1473933646
  H         7.4443589849        8.3444367134        8.1473650621
  C         8.8126854897        7.5000301520        6.6401191677
  O         8.4697596101        7.4996323056        5.3991293079
  O         9.9546485686        7.5000223948        7.2740733676
      10
 i =      157, time =        6.013, E =       -56.1921550859
  N         6.3078587319        7.5004811251        6.5943853402
  H         5.6842121449        6.6187694562        6.6268568808
  H         5.6843726474        8.3814774806        6.6260615604
  H         6.8289858454        7.4424621453        5.6908745102
  C         7.4972699912        7.4999476650        7.5134513274
  H         7.4423046889        6.6558418679        8.1461634774
  H         7.4424311572        8.3442266201        8.1461352294
  C         8.8131630162        7.5000302902        6.6404703889
  O         8.4702885995        7.4996208223        5.3985475129
  O         9.9541187648        7.5000229657        7.2730714260
      10
 i =      158, time =        6.051, E =       -56.1933772952
  N         6.3077343123        7.5004867796        6.5947578780
  H         5.6841393835        6.6180707725        6.6255912315
  H         5.6843248739        8.3821690901        6.6247602113
  H         6.8297453305        7.4398385454        5.6888263414
  C         7.4972622021        7.4999471494        7.5136869718
  H         7.4403152434        6.6559870755        8.1450088013
  H         7.4404427240        8.3440847838        8.1449818058
  C         8.8136428195        7.5000301961        6.6408227169
  O         8.4708418031        7.4996083947        5.3979602373
  O         9.9535662747        7.5000237318        7.2720592986
      10
 i =      159, time =        6.090, E =       -56.1946618715
  N         6.3076092404        7.5004923524        6.5951325286
  H         5.6841351740        6.6174581225        6.6243790234
  H         5.6843468639        8.3827739045        6.6235076198
  H         6.8304438469        7.4371654965        5.6868024388
  C         7.4972552705        7.4999465207        7.5139219111
  H         7.4382700705        6.6560659064        8.1439251876
  H         7.4383969920        8.3440109583        8.1438984369
  C         8.8141247500        7.5000302233        6.6411756480
  O         8.4714191626        7.4995961779        5.3973685825
  O         9.9529904409        7.5000243656        7.2710384081
      10
 i =      160, time =        6.128, E =       -56.1958900550
  N         6.3074826252        7.5004974550        6.5955093192
  H         5.6842017861        6.6169328782        6.6232209680
  H         5.6844407990        8.3832916704        6.6223092175
  H         6.8310801021        7.4344473801        5.6848102084
  C         7.4972484042        7.4999462877        7.5141550406
  H         7.4361738075        6.6560753812        8.1429117091
  H         7.4363011356        8.3440044747        8.1428865676
  C         8.8146087295        7.5000301691        6.6415293047
  O         8.4720210180        7.4995829132        5.3967726850
  O         9.9523921465        7.5000251122        7.2700094352
      10
 i =      161, time =        6.166, E =       -56.1971375471
  N         6.3073548785        7.5005024039        6.5958880450
  H         5.6843371639        6.6164955229        6.6221228007
  H         5.6846049737        8.3837206952        6.6211659548
  H         6.8316523398        7.4316950533        5.6828559072
  C         7.4972420791        7.4999456437        7.5143874196
  H         7.4340332588        6.6560171662        8.1419661345
  H         7.4341594104        8.3440666974        8.1419402865
  C         8.8150947960        7.5000303898        6.6418836315
  O         8.4726471721        7.4995698919        5.3961731737
  O         9.9517709719        7.5000256975        7.2689734814
      10
 i =      162, time =        6.205, E =       -56.1983299475
  N         6.3072260778        7.5005069598        6.5962688483
  H         5.6845418836        6.6161478877        6.6210855355
  H         5.6848399612        8.3840612446        6.6200833362
  H         6.8321602770        7.4289143850        5.6809458458
  C         7.4972362734        7.4999452517        7.5146188818
  H         7.4318525480        6.6558877530        8.1410869147
  H         7.4319781290        8.3441983391        8.1410618116
  C         8.8155827012        7.5000304643        6.6422386646
  O         8.4732979384        7.4995558787        5.3955703395
  O         9.9511273802        7.5000265987        7.2679319595
      10
 i =      163, time =        6.243, E =       -56.1994889329
  N         6.3070957079        7.5005112533        6.5966510608
  H         5.6848154889        6.6158903073        6.6201132937
  H         5.6851462318        8.3843102718        6.6190610008
  H         6.8326028689        7.4261173572        5.6790838784
  C         7.4972309404        7.4999447711        7.5148493372
  H         7.4296408968        6.6556916109        8.1402700544
  H         7.4297650150        8.3443979387        8.1402444725
  C         8.8160726363        7.5000304706        6.6425944866
  O         8.4739731075        7.4995421008        5.3949651191
  O         9.9504620308        7.5000274158        7.2668854537
      10
 i =      164, time =        6.281, E =       -56.2006049600
  N         6.3069643926        7.5005153469        6.5970353239
  H         5.6851570310        6.6157235087        6.6192071230
  H         5.6855219913        8.3844688039        6.6181040735
  H         6.8329800747        7.4233107013        5.6772760639
  C         7.4972255703        7.4999445115        7.5150794068
  H         7.4274036072        6.6554249079        8.1395149721
  H         7.4275270925        8.3446649136        8.1394888227
  C         8.8165644878        7.5000303115        6.6429507827
  O         8.4746727229        7.4995271646        5.3943577702
  O         9.9497742744        7.5000285065        7.2658356963
      10
 i =      165, time =        6.320, E =       -56.2016869185
  N         6.3068318449        7.5005188345        6.5974208275
  H         5.6855659304        6.6156474558        6.6183701892
  H         5.6859670879        8.3845352324        6.6172118415
  H         6.8332905938        7.4205064006        5.6755245649
  C         7.4972204917        7.4999440766        7.5153083195
  H         7.4251491591        6.6550918571        8.1388201503
  H         7.4252708532        8.3449998096        8.1387925328
  C         8.8170580078        7.5000302477        6.6433075544
  O         8.4753970050        7.4995124024        5.3937492073
  O         9.9490655142        7.5000294455        7.2647833430
      10
 i =      166, time =        6.358, E =       -56.2026751538
  N         6.3066981536        7.5005219996        6.5978084693
  H         5.6860417535        6.6156633487        6.6176033663
  H         5.6864797354        8.3845111056        6.6163885842
  H         6.8335349961        7.4177124345        5.6738345515
  C         7.4972155870        7.4999438251        7.5155365262
  H         7.4228844533        6.6546901233        8.1381827897
  H         7.4230046910        8.3454021744        8.1381546913
  C         8.8175534349        7.5000302611        6.6436647576
  O         8.4761460962        7.4994964587        5.3931394794
  O         9.9483346717        7.5000303463        7.2637297983
      10
 i =      167, time =        6.396, E =       -56.2036816873
  N         6.3065635010        7.5005246644        6.5981979131
  H         5.6865815772        6.6157699243        6.6169098080
  H         5.6870584738        8.3843943213        6.6156337943
  H         6.8337117390        7.4149398961        5.6722080635
  C         7.4972108431        7.4999432905        7.5157634682
  H         7.4206181131        6.6542246222        8.1376013729
  H         7.4207350171        8.3458700152        8.1375722816
  C         8.8180501531        7.5000302616        6.6440219391
  O         8.4769200695        7.4994806363        5.3925297258
  O         9.9475826342        7.5000312224        7.2626759102
      10
 i =      168, time =        6.434, E =       -56.2045521811
  N         6.3064278456        7.5005267713        6.5985900962
  H         5.6871853856        6.6159683207        6.6162892216
  H         5.6877017909        8.3841879330        6.6149501963
  H         6.8338202179        7.4121970567        5.6706491950
  C         7.4972059878        7.4999430948        7.5159893039
  H         7.4183564464        6.6536927046        8.1370751408
  H         7.4184710427        8.3464021084        8.1370455892
  C         8.8185479175        7.5000301663        6.6443796920
  O         8.4777190033        7.4994635875        5.3919196257
  O         9.9468094287        7.5000321584        7.2616225544
      10
 i =      169, time =        6.473, E =       -56.2054481506
  N         6.3062914351        7.5005280564        6.5989844840
  H         5.6878501230        6.6162567374        6.6157445250
  H         5.6884076737        8.3838897230        6.6143376925
  H         6.8338596649        7.4094939498        5.6691582884
  C         7.4972014022        7.4999426101        7.5162146015
  H         7.4161086927        6.6530989489        8.1366016938
  H         7.4162194632        8.3469972325        8.1365707568
  C         8.8190469009        7.5000298005        6.6447374804
  O         8.4785427400        7.4994465705        5.3913104158
  O         9.9460150656        7.5000331529        7.2605711363
      10
 i =      170, time =        6.511, E =       -56.2062264485
  N         6.3061540743        7.5005286992        6.5993815473
  H         5.6885752496        6.6166363221        6.6152755521
  H         5.6891749925        8.3835030392        6.6137988381
  H         6.8338304138        7.4068382676        5.6677393376
  C         7.4971967608        7.4999425222        7.5164383922
  H         7.4138811418        6.6524417203        8.1361811300
  H         7.4139875393        8.3476537752        8.1361489340
  C         8.8195467560        7.5000295817        6.6450955065
  O         8.4793914025        7.4994282219        5.3907022329
  O         9.9452004400        7.5000341537        7.2595221923
      10
 i =      171, time =        6.549, E =       -56.2070208449
  N         6.3060160091        7.5005286291        6.5997808434
  H         5.6893563357        6.6171039739        6.6148836973
  H         5.6899999687        8.3830259192        6.6133325928
  H         6.8337305547        7.4042389539        5.6663926963
  C         7.4971924247        7.4999423113        7.5166618837
  H         7.4116817211        6.6517280144        8.1358102933
  H         7.4117833405        8.3483679310        8.1357757480
  C         8.8200475928        7.5000293079        6.6454534466
  O         8.4802648281        7.4994099544        5.3900960698
  O         9.9443653778        7.5000351141        7.2584772885
      10
 i =      172, time =        6.588, E =       -56.2077151221
  N         6.3058769218        7.5005279698        6.6001825019
  H         5.6901931711        6.6176607007        6.6145693801
  H         5.6908816935        8.3824624552        6.6129414946
  H         6.8335611205        7.4017027588        5.6651200197
  C         7.4971876431        7.4999425803        7.5168843662
  H         7.4095176679        6.6509552340        8.1354891261
  H         7.4096141976        8.3491386840        8.1354528839
  C         8.8205494695        7.5000292906        6.6458115383
  O         8.4811631025        7.4993904776        5.3894921119
  O         9.9435106766        7.5000361142        7.2574372951
      10
 i =      173, time =        6.626, E =       -56.2084423767
  N         6.3057368489        7.5005266608        6.6005862836
  H         5.6910813593        6.6183026405        6.6143335808
  H         5.6918162936        8.3818110391        6.6126249203
  H         6.8333214035        7.3992368012        5.6639217120
  C         7.4971831777        7.4999426050        7.5171064511
  H         7.4073959222        6.6501292985        8.1352153329
  H         7.4074864518        8.3499644786        8.1351776349
  C         8.8210520101        7.5000291658        6.6461696558
  O         8.4820860134        7.4993711123        5.3888912359
  O         9.9426369596        7.5000370916        7.2564032677
      10
 i =      174, time =        6.664, E =       -56.2090863588
  N         6.3055961574        7.5005249481        6.6009925100
  H         5.6920185348        6.6190297635        6.6141771498
  H         5.6928005419        8.3810767552        6.6123837435
  H         6.8330120912        7.3968459658        5.6628002038
  C         7.4971787386        7.4999427766        7.5173281765
  H         7.4053214541        6.6492503803        8.1349901336
  H         7.4054055401        8.3508410691        8.1349498389
  C         8.8215552784        7.5000290438        6.6465274147
  O         8.4830336355        7.4993506567        5.3882932727
  O         9.9417439479        7.5000381049        7.2553765481
      10
 i =      175, time =        6.703, E =       -56.2097851929
  N         6.3054543351        7.5005223425        6.6014007770
  H         5.6930018023        6.6198387373        6.6141000576
  H         5.6938323573        8.3802581090        6.6122176496
  H         6.8326319443        7.3945358100        5.6617546068
  C         7.4971743408        7.4999429208        7.5175486688
  H         7.4033011751        6.6483248168        8.1348116415
  H         7.4033787950        8.3517649259        8.1347689419
  C         8.8220593413        7.5000286300        6.6468850028
  O         8.4840054416        7.4993301606        5.3876994607
  O         9.9408330139        7.5000391143        7.2543575922
      10
 i =      176, time =        6.741, E =       -56.2103897561
  N         6.3053125425        7.5005192307        6.6018111465
  H         5.6940272486        6.6207290659        6.6141030974
  H         5.6949061671        8.3793611288        6.6121273583
  H         6.8321809893        7.3923098783        5.6607878711
  C         7.4971697225        7.4999434209        7.5177687243
  H         7.4013398316        6.6473526422        8.1346795234
  H         7.4014103273        8.3527337593        8.1346338735
  C         8.8225640054        7.5000284756        6.6472423797
  O         8.4850014650        7.4993084590        5.3871094331
  O         9.9399038065        7.5000400973        7.2533479808
      10
 i =      177, time =        6.779, E =       -56.2110605750
  N         6.3051701612        7.5005151744        6.6022239647
  H         5.6950916506        6.6216968239        6.6141858813
  H         5.6960199590        8.3783853398        6.6121124144
  H         6.8316585867        7.3901723531        5.6598975382
  C         7.4971647934        7.4999438983        7.5179878406
  H         7.3994428415        6.6463417210        8.1345906961
  H         7.3995060793        8.3537427937        8.1345428426
  C         8.8230692918        7.5000281788        6.6475992349
  O         8.4860211373        7.4992866283        5.3865246736
  O         9.9389572762        7.5000411411        7.2523479719
      10
 i =      178, time =        6.817, E =       -56.2116300752
  N         6.3050279818        7.5005105683        6.6026386339
  H         5.6961917103        6.6227410253        6.6143490339
  H         5.6971690728        8.3773365520        6.6121734763
  H         6.8310657251        7.3881256758        5.6590861803
  C         7.4971596212        7.4999444767        7.5182062664
  H         7.3976137448        6.6452899898        8.1345490730
  H         7.3976695960        8.3547902596        8.1344968906
  C         8.8235748885        7.5000282595        6.6479556496
  O         8.4870641667        7.4992635573        5.3859450508
  O         9.9379938225        7.5000421187        7.2513588194
      10
 i =      179, time =        6.856, E =       -56.2122586590
  N         6.3048855745        7.5005051037        6.6030556092
  H         5.6973213959        6.6238565271        6.6145911074
  H         5.6983484944        8.3762141747        6.6123103832
  H         6.8304023255        7.3861718927        5.6583522551
  C         7.4971542522        7.4999450002        7.5184242978
  H         7.3958570552        6.6442078628        8.1345505742
  H         7.3959053212        8.3558691994        8.1344957254
  C         8.8240805949        7.5000279919        6.6483114513
  O         8.4881302715        7.4992403836        5.3853713733
  O         9.9370141493        7.5000432509        7.2503813958
      10
 i =      180, time =        6.894, E =       -56.2127940408
  N         6.3047433666        7.5004990380        6.6034742431
  H         5.6984790596        6.6250413467        6.6149129627
  H         5.6995552198        8.3750260382        6.6125220277
  H         6.8296694277        7.3843123722        5.6576948857
  C         7.4971486212        7.4999455892        7.5186415085
  H         7.3941757391        6.6430939075        8.1345972434
  H         7.3942162084        8.3569777891        8.1345377827
  C         8.8245865734        7.5000279437        6.6486668536
  O         8.4892189114        7.4992158425        5.3848041129
  O         9.9360189263        7.5000443873        7.2494164935
      10
 i =      181, time =        6.932, E =       -56.2133512911
  N         6.3046010663        7.5004921339        6.6038946003
  H         5.6996582360        6.6262899148        6.6153136428
  H         5.7007832935        8.3737721530        6.6128096379
  H         6.8288663350        7.3825473815        5.6571158688
  C         7.4971433539        7.4999458099        7.5188589795
  H         7.3925719354        6.6419551152        8.1346884548
  H         7.3926052892        8.3581131403        8.1346248716
  C         8.8250927828        7.5000275173        6.6490216509
  O         8.4903299245        7.4991908250        5.3842434673
  O         9.9350088129        7.5000456572        7.2484652105
      10
 i =      182, time =        6.971, E =       -56.2138242034
  N         6.3044590034        7.5004846156        6.6043165410
  H         5.7008556413        6.6276001089        6.6157923196
  H         5.7020289872        8.3724601455        6.6131708867
  H         6.8279953052        7.3808782562        5.6566148051
  C         7.4971378896        7.4999465082        7.5190754895
  H         7.3910493814        6.6407937759        8.1348249561
  H         7.3910743865        8.3592688140        8.1347557797
  C         8.8255993635        7.5000273949        6.6493757661
  O         8.4914625896        7.4991644935        5.3836901228
  O         9.9339845373        7.5000469783        7.2475280570
      10
 i =      183, time =        7.009, E =       -56.2142939215
  N         6.3043170302        7.5004761809        6.6047400665
  H         5.7020662150        6.6289654957        6.6163487762
  H         5.7032875146        8.3710913916        6.6136075887
  H         6.8270553706        7.3793041781        5.6561911203
  C         7.4971327731        7.4999469419        7.5192918212
  H         7.3896092221        6.6396190933        8.1350048409
  H         7.3896268528        8.3604399761        8.1349310236
  C         8.8261059073        7.5000269555        6.6497293842
  O         8.4926166785        7.4991374800        5.3831443171
  O         9.9329472742        7.5000483201        7.2466057787
      10
 i =      184, time =        7.047, E =       -56.2146461193
  N         6.3041756426        7.5004672448        6.6051649341
  H         5.7032855116        6.6303832883        6.6169815039
  H         5.7045530564        8.3696735666        6.6141162877
  H         6.8260493953        7.3778255298        5.6558459020
  C         7.4971276529        7.4999477910        7.5195078839
  H         7.3882529344        6.6384302984        8.1352315444
  H         7.3882626599        8.3616235085        8.1351501410
  C         8.8266121727        7.5000267455        6.6500818852
  O         8.4937912334        7.4991093490        5.3826060920
  O         9.9318972898        7.5000497851        7.2456993683
      10
 i =      185, time =        7.086, E =       -56.2150063473
  N         6.3040344375        7.5004573144        6.6055917529
  H         5.7045097186        6.6318478943        6.6176901551
  H         5.7058229360        8.3682078260        6.6146988682
  H         6.8249769273        7.3764399022        5.6555780814
  C         7.4971228234        7.4999482473        7.5197233651
  H         7.3869828625        6.6372364368        8.1355011339
  H         7.3869845154        8.3628137126        8.1354147395
  C         8.8271182448        7.5000262116        6.6504336488
  O         8.4949857863        7.4990804352        5.3820759833
  O         9.9308361177        7.5000512243        7.2448090469
      10
 i =      186, time =        7.124, E =       -56.2152696662
  N         6.3038945124        7.5004467570        6.6060195585
  H         5.7057326027        6.6333533143        6.6184724816
  H         5.7070906443        8.3667040995        6.6153517252
  H         6.8238410962        7.3751486028        5.6553884870
  C         7.4971181297        7.4999489960        7.5199384710
  H         7.3857995404        6.6360390979        8.1358182339
  H         7.3857928502        8.3640062593        8.1357240335
  C         8.8276241079        7.5000258546        6.6507841218
  O         8.4961996735        7.4990504881        5.3815543603
  O         9.9297634949        7.5000529247        7.2439360017
      10
 i =      187, time =        7.162, E =       -56.2154645784
  N         6.3037548788        7.5004354174        6.6064495220
  H         5.7069499532        6.6348945787        6.6193270916
  H         5.7083519717        8.3651642722        6.6160754189
  H         6.8226411657        7.3739474906        5.6552768499
  C         7.4971136759        7.4999497303        7.5201529106
  H         7.3847033020        6.6348460328        8.1361795778
  H         7.3846887131        8.3651950481        8.1360795873
  C         8.8281296164        7.5000251376        6.6511339029
  O         8.4974324445        7.4990195985        5.3810417424
  O         9.9286814651        7.5000545851        7.2430803975
      10
 i =      188, time =        7.200, E =       -56.2155547557
  N         6.3036167994        7.5004235122        6.6068803772
  H         5.7081569245        6.6364653869        6.6202531876
  H         5.7096028985        8.3635963533        6.6168679201
  H         6.8213815070        7.3728382551        5.6552427583
  C         7.4971095815        7.4999505014        7.5203672715
  H         7.3836945270        6.6336575645        8.1365906475
  H         7.3836707614        8.3663791797        8.1364825129
  C         8.8286349205        7.5000247443        6.6514828200
  O         8.4986828771        7.4989877305        5.3805383315
  O         9.9275903246        7.5000565833        7.2422430932
      10
 i =      189, time =        7.239, E =       -56.2155562514
  N         6.3034790558        7.5004108365        6.6073131571
  H         5.7093489525        6.6380593388        6.6212471463
  H         5.7108378613        8.3620046537        6.6177285835
  H         6.8200612877        7.3718166410        5.6552875519
  C         7.4971053431        7.4999513620        7.5205815474
  H         7.3827745297        6.6324805953        8.1370474781
  H         7.3827417449        8.3675508303        8.1369328954
  C         8.8291393527        7.5000241909        6.6518303299
  O         8.4999506017        7.4989547343        5.3800448344
  O         9.9264915708        7.5000583245        7.2414243693
      10
 i =      190, time =        7.277, E =       -56.2154527638
  N         6.3033429814        7.5003973863        6.6077469231
  H         5.7105216395        6.6396705717        6.6223078210
  H         5.7120524463        8.3603974105        6.6186536467
  H         6.8186854882        7.3708835466        5.6554105708
  C         7.4971011106        7.4999524819        7.5207956203
  H         7.3819429601        6.6313191691        8.1375545666
  H         7.3819006699        8.3687083122        8.1374320307
  C         8.8296433351        7.5000240705        6.6521769054
  O         8.5012341831        7.4989208575        5.3795616424
  O         9.9253858656        7.5000604104        7.2406250541
      10
 i =      191, time =        7.315, E =       -56.2151974952
  N         6.3032077025        7.5003831178        6.6081829255
  H         5.7116706211        6.6412934643        6.6234330061
  H         5.7132424292        8.3587785342        6.6196440276
  H         6.8172553873        7.3700358998        5.6556118867
  C         7.4970975862        7.4999535333        7.5210099901
  H         7.3811988268        6.6301791851        8.1381106405
  H         7.3811478496        8.3698437594        8.1379806739
  C         8.8301464442        7.5000236596        6.6525221281
  O         8.5025329792        7.4988856824        5.3790886702
  O         9.9242744028        7.5000622716        7.2398453666
      10
 i =      192, time =        7.354, E =       -56.2148579210
  N         6.3030736408        7.5003681844        6.6086205774
  H         5.7127929289        6.6429216195        6.6246193960
  H         5.7144042885        8.3571558102        6.6206942300
  H         6.8157753708        7.3692743921        5.6558922991
  C         7.4970940083        7.4999547281        7.5212239454
  H         7.3805433422        6.6290608885        8.1387203708
  H         7.3804824222        8.3709576634        8.1385811699
  C         8.8306487679        7.5000233077        6.6528655415
  O         8.5038458461        7.4988498125        5.3786265875
  O         9.9231582471        7.5000646352        7.2390863810
      10
 i =      193, time =        7.392, E =       -56.2143885371
  N         6.3029410003        7.5003524904        6.6090609364
  H         5.7138825117        6.6445484593        6.6258639917
  H         5.7155322475        8.3555351633        6.6218052867
  H         6.8142483473        7.3685951878        5.6562529829
  C         7.4970909760        7.4999556921        7.5214382187
  H         7.3799753910        6.6279716872        8.1393808681
  H         7.3799055442        8.3720410456        8.1392336541
  C         8.8311501131        7.5000225934        6.6532078238
  O         8.5051718373        7.4988125079        5.3781753762
  O         9.9220384180        7.5000666842        7.2383480338
      10
 i =      194, time =        7.430, E =       -56.2138086644
  N         6.3028096707        7.5003363759        6.6095034412
  H         5.7149369017        6.6461684128        6.6271630251
  H         5.7166238362        8.3539228044        6.6229701909
  H         6.8126781454        7.3680005163        5.6566928114
  C         7.4970876540        7.4999568224        7.5216522138
  H         7.3794957327        6.6269141516        8.1400977286
  H         7.3794169058        8.3730938923        8.1399394295
  C         8.8316498501        7.5000222421        6.6535478904
  O         8.5065098305        7.4987747115        5.3777351101
  O         9.9209159810        7.5000691676        7.2376313978
      10
 i =      195, time =        7.469, E =       -56.2131162479
  N         6.3026798230        7.5003196280        6.6099486874
  H         5.7159521795        6.6477749233        6.6285137043
  H         5.7176753119        8.3523247899        6.6241907227
  H         6.8110680679        7.3674846975        5.6572143143
  C         7.4970847508        7.4999582306        7.5218662330
  H         7.3791040206        6.6258917148        8.1408688690
  H         7.3790156421        8.3741102793        8.1407027936
  C         8.8321483487        7.5000218048        6.6538865594
  O         8.5078586697        7.4987351310        5.3773061739
  O         9.9197925443        7.5000712108        7.2369359954
      10
 i =      196, time =        7.507, E =       -56.2123473180
  N         6.3025520002        7.5003023292        6.6103965001
  H         5.7169236327        6.6493619713        6.6299119335
  H         5.7186824640        8.3507473036        6.6254599871
  H         6.8094237342        7.3670521341        5.6578151753
  C         7.4970819558        7.4999594614        7.5220809985
  H         7.3787996968        6.6249063304        8.1417008635
  H         7.3787013231        8.3750914529        8.1415233613
  C         8.8326453035        7.5000217247        6.6542232359
  O         8.5092170041        7.4986949958        5.3768890693
  O         9.9186683835        7.5000738367        7.2362631631
      10
 i =      197, time =        7.545, E =       -56.2114384876
  N         6.3024253755        7.5002843564        6.6108475459
  H         5.7178498993        6.6509228670        6.6313520652
  H         5.7196424879        8.3491963336        6.6267766671
  H         6.8077492463        7.3666954119        5.6584975742
  C         7.4970793817        7.4999609138        7.5222951460
  H         7.3785841720        6.6239650657        8.1425904083
  H         7.3784757313        8.3760268044        8.1424024438
  C         8.8331408328        7.5000212736        6.6545579971
  O         8.5105839202        7.4986528656        5.3764837383
  O         9.9175452186        7.5000761010        7.2356122406
      10
 i =      198, time =        7.583, E =       -56.2104775675
  N         6.3023009109        7.5002657870        6.6113013964
  H         5.7187254671        6.6524532299        6.6328314824
  H         5.7205516194        8.3476764380        6.6281352409
  H         6.8060507744        7.3664207085        5.6592599296
  C         7.4970767214        7.4999623579        7.5225103560
  H         7.3784562259        6.6230684334        8.1435437935
  H         7.3783374929        8.3769210459        8.1433434177
  C         8.8336345448        7.5000208003        6.6548910070
  O         8.5119577512        7.4986103134        5.3760910513
  O         9.9164237012        7.5000791905        7.2349843014
      10
 i =      199, time =        7.622, E =       -56.2093387717
  N         6.3021776916        7.5002462817        6.6117585852
  H         5.7195499689        6.6539463988        6.6343443201
  H         5.7214070626        8.3461951383        6.6295340177
  H         6.8043333187        7.3662205495        5.6601050058
  C         7.4970745901        7.4999638363        7.5227258957
  H         7.3784162883        6.6222182482        8.1445593363
  H         7.3782864455        8.3777650658        8.1443467901
  C         8.8341263593        7.5000198431        6.6552216568
  O         8.5133375500        7.4985656573        5.3757110308
  O         9.9153052005        7.5000817151        7.2343791609
      10
 i =      200, time =        7.660, E =       -56.2082439778
  N         6.3020562311        7.5002264519        6.6122189766
  H         5.7203190259        6.6553980426        6.6358863234
  H         5.7222069376        8.3447552253        6.6309658002
  H         6.8026032911        7.3661010246        5.6610299072
  C         7.4970727597        7.4999652351        7.5229420496
  H         7.3784628336        6.6214182174        8.1456429004
  H         7.3783227493        8.3785627118        8.1454166055
  C         8.8346163056        7.5000190412        6.6555502035
  O         8.5147218592        7.4985208913        5.3753442048
  O         9.9141909509        7.5000850574        7.2337976592
      10
 i =      201, time =        7.698, E =       -56.2069614661
  N         6.3019365352        7.5002057661        6.6126827713
  H         5.7210309184        6.6568027347        6.6374526901
  H         5.7229468365        8.3433641760        6.6324307334
  H         6.8008654844        7.3660553710        5.6620375785
  C         7.4970715481        7.4999666261        7.5231588854
  H         7.3785981333        6.6206711624        8.1467932915
  H         7.3784474644        8.3793037414        8.1465529953
  C         8.8351035708        7.5000180658        6.6558764565
  O         8.5161091512        7.4984737998        5.3749902986
  O         9.9130819221        7.5000876771        7.2332395815
      10
 i =      202, time =        7.737, E =       -56.2058059931
  N         6.3018187876        7.5001845929        6.6131503207
  H         5.7216816638        6.6581559561        6.6390372324
  H         5.7236262130        8.3420242680        6.6339186723
  H         6.7991252583        7.3660896339        5.6631254054
  C         7.4970704425        7.4999679221        7.5233761816
  H         7.3788202280        6.6199790377        8.1480151453
  H         7.3786596808        8.3799935467        8.1477596816
  C         8.8355884663        7.5000174368        6.6561999492
  O         8.5174985471        7.4984266802        5.3746497407
  O         9.9119797917        7.5000911448        7.2327057400
      10
 i =      203, time =        7.775, E =       -56.2045164204
  N         6.3017031275        7.5001627612        6.6136213919
  H         5.7222718468        6.6594528250        6.6406371511
  H         5.7242418043        8.3407431926        6.6354307123
  H         6.7973902346        7.3661965090        5.6642941552
  C         7.4970701629        7.4999695745        7.5235939687
  H         7.3791308247        6.6193413899        8.1493087581
  H         7.3789589107        8.3806240598        8.1490379051
  C         8.8360708285        7.5000165691        6.6565207977
  O         8.5188879189        7.4983770808        5.3743224176
  O         9.9108848105        7.5000938522        7.2321954963
      10
 i =      204, time =        7.813, E =       -56.2032788949
  N         6.3015895982        7.5001402036        6.6140960908
  H         5.7227960832        6.6606908362        6.6422434269
  H         5.7247934705        8.3395204789        6.6369565544
  H         6.7956652014        7.3663845355        5.6655419333
  C         7.4970694227        7.4999706839        7.5238127371
  H         7.3795285455        6.6187620650        8.1506797603
  H         7.3793463467        8.3812011191        8.1503918136
  C         8.8365506721        7.5000158668        6.6568385249
  O         8.5202765951        7.4983274907        5.3740087822
  O         9.9097987996        7.5000973693        7.2317101542
      10
 i =      205, time =        7.852, E =       -56.2019863938
  N         6.3014792474        7.5001169333        6.6145743850
  H         5.7232560526        6.6618653576        6.6438545899
  H         5.7252766892        8.3383645712        6.6384957271
  H         6.7939574052        7.3666446588        5.6668682460
  C         7.4970688042        7.4999722779        7.5240311736
  H         7.3800158391        6.6182434488        8.1521257424
  H         7.3798218395        8.3817125622        8.1518209306
  C         8.8370281746        7.5000148834        6.6571537380
  O         8.5216622789        7.4982753331        5.3737089409
  O         9.9087224719        7.5001002915        7.2312488454
      10
 i =      206, time =        7.890, E =       -56.2007405492
  N         6.3013713400        7.5000930196        6.6150563015
  H         5.7236470944        6.6629738908        6.6454613442
  H         5.7256935849        8.3372736382        6.6400390193
  H         6.7922723870        7.3669869130        5.6682709430
  C         7.4970680587        7.4999734119        7.5242512506
  H         7.3805900327        6.6177858143        8.1536516431
  H         7.3803845227        8.3821682238        8.1533291220
  C         8.8375027896        7.5000139416        6.6574658346
  O         8.5230437851        7.4982230785        5.3734236871
  O         9.9076564953        7.5001041433        7.2308127647
      10
 i =      207, time =        7.928, E =       -56.1994782362
  N         6.3012666028        7.5000681897        6.6155423977
  H         5.7239715488        6.6640127968        6.6470621207
  H         5.7260405042        8.3362560105        6.6415851218
  H         6.7906172372        7.3674027108        5.6697500454
  C         7.4970671857        7.4999749986        7.5244715646
  H         7.3812540020        6.6173885426        8.1552580724
  H         7.3810355496        8.3825583030        8.1549168640
  C         8.8379749051        7.5000129589        6.6577749346
  O         8.5244194628        7.4981680205        5.3731526760
  O         9.9066020757        7.5001072790        7.2304013687
      10
 i =      208, time =        7.966, E =       -56.1983348543
  N         6.3011652598        7.5000430574        6.6160324073
  H         5.7242249543        6.6649796876        6.6486485286
  H         5.7263165762        8.3353084320        6.6431249278
  H         6.7889960791        7.3679019318        5.6713016547
  C         7.4970663626        7.4999763368        7.5246932831
  H         7.3820047519        6.6170565171        8.1569475943
  H         7.3817749142        8.3828887713        8.1565882393
  C         8.8384442072        7.5000121353        6.6580808704
  O         8.5257877012        7.4981128458        5.3728966394
  O         9.9055601865        7.5001114612        7.2300154319
      10
 i =      209, time =        8.005, E =       -56.1971636304
  N         6.3010665326        7.5000172479        6.6165261015
  H         5.7244091624        6.6658719729        6.6502184788
  H         5.7265208906        8.3344400589        6.6446573256
  H         6.7874161117        7.3684765097        5.6729268253
  C         7.4970655618        7.4999782558        7.5249149930
  H         7.3828455575        6.6167873653        8.1587196714
  H         7.3826025041        8.3831495109        8.1583415175
  C         8.8389105155        7.5000113023        6.6583830960
  O         8.5271469861        7.4980547464        5.3726553908
  O         9.9045314888        7.5001146688        7.2296544332
      10
 i =      210, time =        8.043, E =       -56.1961612617
  N         6.3009713837        7.4999911244        6.6170238948
  H         5.7245198064        6.6666877634        6.6517636720
  H         5.7266525581        8.3336467494        6.6461725917
  H         6.7858813972        7.3691358669        5.6746198946
  C         7.4970647211        7.4999797502        7.5251382958
  H         7.3837727966        6.6165828303        8.1605787573
  H         7.3835181194        8.3833515674        8.1601810368
  C         8.8393738137        7.5000104323        6.6586821716
  O         8.5284956490        7.4979965470        5.3724296075
  O         9.9035174554        7.5001192087        7.2293189689
      10
 i =      211, time =        8.081, E =       -56.1951637027
  N         6.3008794576        7.4999642189        6.6175248643
  H         5.7245610548        6.6674254461        6.6532835809
  H         5.7267117845        8.3329361378        6.6476714817
  H         6.7843988219        7.3698731589        5.6763802569
  C         7.4970640648        7.4999815537        7.5253621154
  H         7.3847903231        6.6164417847        8.1625219694
  H         7.3845215546        8.3834831167        8.1621036691
  C         8.8398334498        7.5000095026        6.6589771773
  O         8.5298321843        7.4979351413        5.3722192832
  O         9.9025178375        7.5001226971        7.2290088422
      10
 i =      212, time =        8.120, E =       -56.1943254083
  N         6.3007902665        7.4999367979        6.6180292637
  H         5.7245275284        6.6680827447        6.6547684231
  H         5.7266979026        8.3323043751        6.6491424752
  H         6.7829708879        7.3706977483        5.6782018775
  C         7.4970632535        7.4999829837        7.5255865099
  H         7.3858936151        6.6163692989        8.1645523414
  H         7.3856125590        8.3835531025        8.1641148888
  C         8.8402902644        7.5000084911        6.6592689297
  O         8.5311554865        7.4978735834        5.3720250448
  O         9.9015349801        7.5001277522        7.2287244747
      10
 i =      213, time =        8.158, E =       -56.1935516586
  N         6.3007053484        7.4999085527        6.6185363778
  H         5.7244227585        6.6686584713        6.6562202828
  H         5.7266088637        8.3317588991        6.6505878695
  H         6.7816032920        7.3716020589        5.6800826307
  C         7.4970626297        7.4999847104        7.5258118310
  H         7.3870866833        6.6163611870        8.1666681663
  H         7.3867908649        8.3835530879        8.1662096828
  C         8.8407432524        7.5000077660        6.6595568272
  O         8.5324635469        7.4978085751        5.3718466822
  O         9.9005679115        7.5001315063        7.2284658521
      10
 i =      214, time =        8.196, E =       -56.1928758397
  N         6.3006235151        7.4998796950        6.6190462170
  H         5.7242433127        6.6691509962        6.6576281950
  H         5.7264486931        8.3312935801        6.6519970725
  H         6.7803005332        7.3725957874        5.6820152505
  C         7.4970615832        7.4999861158        7.5260379805
  H         7.3883633788        6.6164204752        8.1688688952
  H         7.3880551601        8.3834918293        8.1683903457
  C         8.8411930417        7.5000065890        6.6598406823
  O         8.5337556876        7.4977432846        5.3716850532
  O         9.8996192164        7.5001369864        7.2282330780
      10
 i =      215, time =        8.235, E =       -56.1923259206
  N         6.3005460977        7.4998501818        6.6195586932
  H         5.7239948677        6.6695601894        6.6589958356
  H         5.7262138665        8.3309170577        6.6533717168
  H         6.7790658240        7.3736721218        5.6839972259
  C         7.4970600893        7.4999878694        7.5262648044
  H         7.3897282593        6.6165446571        8.1711530526
  H         7.3894056686        8.3833595555        8.1706535909
  C         8.8416391547        7.5000057363        6.6601205689
  O         8.5350298337        7.4976745266        5.3715394723
  O         9.8986882688        7.5001411692        7.2280263739
      10
 i =      216, time =        8.273, E =       -56.1918386945
  N         6.3004727475        7.4998201771        6.6200735920
  H         5.7236700259        6.6698846678        6.6603118769
  H         5.7259050418        8.3306227782        6.6547009300
  H         6.7779042123        7.3748397415        5.6860207931
  C         7.4970581175        7.4999887671        7.5264924351
  H         7.3911747022        6.6167373930        8.1735193214
  H         7.3908403023        8.3831652914        8.1730000351
  C         8.8420813013        7.5000043480        6.6603960264
  O         8.5362853632        7.4976052504        5.3714107457
  O         9.8977766922        7.5001470544        7.2278456257
      10
 i =      217, time =        8.311, E =       -56.1914952343
  N         6.3004036909        7.4997897912        6.6205914188
  H         5.7232781452        6.6701254659        6.6615805843
  H         5.7255257146        8.3304172265        6.6559886862
  H         6.7768173645        7.3760930732        5.6880801562
  C         7.4970555401        7.4999901423        7.5267202094
  H         7.3927052017        6.6169933552        8.1759623690
  H         7.3923576930        8.3828992068        8.1754221717
  C         8.8425198548        7.5000030594        6.6606670330
  O         8.5375205848        7.4975326253        5.3712987038
  O         9.8968842146        7.5001516563        7.2276907725
      10
 i =      218, time =        8.349, E =       -56.1911549695
  N         6.3003389342        7.4997589761        6.6211113567
  H         5.7228120821        6.6702800263        6.6627919289
  H         5.7250718894        8.3302958641        6.6572233788
  H         6.7758099049        7.3774385718        5.6901691959
  C         7.4970525344        7.4999907170        7.5269496633
  H         7.3943140879        6.6173155684        8.1784811624
  H         7.3939551354        8.3825748465        8.1779226140
  C         8.8429541082        7.5000013781        6.6609340897
  O         8.5387351406        7.4974590366        5.3712037779
  O         9.8960122795        7.5001579572        7.2275626648
      10
 i =      219, time =        8.388, E =       -56.1909735714
  N         6.3002787670        7.4997278773        6.6216335719
  H         5.7222803454        6.6703503209        6.6639503087
  H         5.7245480113        8.3302645928        6.6584097784
  H         6.7748832270        7.3788720680        5.6922803269
  C         7.4970485744        7.4999918158        7.5271793934
  H         7.3960034397        6.6177007061        8.1810688880
  H         7.3956319516        8.3821804129        8.1804906704
  C         8.8433845362        7.5000003027        6.6611963910
  O         8.5399276930        7.4973819965        5.3711265305
  O         9.8951604056        7.5001629335        7.2274600448
      10
 i =      220, time =        8.426, E =       -56.1908032497
  N         6.3002230179        7.4996965879        6.6221578853
  H         5.7216763698        6.6703341780        6.6650463078
  H         5.7239528599        8.3303169487        6.6595367961
  H         6.7740403461        7.3803992664        5.6944055052
  C         7.4970447051        7.4999924063        7.5274104898
  H         7.3977648535        6.6181530667        8.1837204752
  H         7.3973836806        8.3817265681        8.1831255994
  C         8.8438109200        7.4999991096        6.6614544988
  O         8.5410977361        7.4973037116        5.3710669850
  O         9.8943302993        7.5001691926        7.2273844048
      10
 i =      221, time =        8.464, E =       -56.1907320249
  N         6.3001720435        7.4996649106        6.6226836716
  H         5.7210106584        6.6702347789        6.6660859869
  H         5.7232899880        8.3304598903        6.6606102373
  H         6.7732833540        7.3820163912        5.6965389851
  C         7.4970398714        7.4999934660        7.5276428351
  H         7.3996007850        6.6186651085        8.1864300614
  H         7.3992068379        8.3812061171        8.1858177536
  C         8.8442329701        7.4999982694        6.6617078280
  O         8.5422442282        7.4972219553        5.3710249647
  O         9.8935212425        7.5001743627        7.2273344928
      10
 i =      222, time =        8.503, E =       -56.1906221800
  N         6.3001247108        7.4996331609        6.6232115548
  H         5.7202770181        6.6700488248        6.6670578231
  H         5.7225597911        8.3306866298        6.6616183046
  H         6.7726146968        7.3837272859        5.6986708003
  C         7.4970350005        7.4999938705        7.5278761377
  H         7.4015022428        6.6192413291        8.1891905480
  H         7.4010985357        8.3806281024        8.1885635736
  C         8.8446504798        7.4999967210        6.6619566189
  O         8.5433670493        7.4971388156        5.3710011796
  O         9.8927350583        7.5001808868        7.2273113841
      10
 i =      223, time =        8.541, E =       -56.1905509428
  N         6.3000822666        7.4996012114        6.6237411496
  H         5.7194843653        6.6697790700        6.6679700897
  H         5.7217650240        8.3310021014        6.6625684914
  H         6.7720343210        7.3855285551        5.7007947057
  C         7.4970290335        7.4999950645        7.5281109094
  H         7.4034700700        6.6198787582        8.1919909615
  H         7.4030548409        8.3799835155        8.1913504692
  C         8.8450633504        7.4999953582        6.6622005502
  O         8.5444652480        7.4970521988        5.3709946861
  O         9.8919707394        7.5001865373        7.2273145556
      10
 i =      224, time =        8.579, E =       -56.1903909719
  N         6.3000432126        7.4995689586        6.6242724974
  H         5.7186280464        6.6694243833        6.6688112479
  H         5.7209054665        8.3313994593        6.6634490100
  H         6.7715450633        7.3874223523        5.7029020064
  C         7.4970225950        7.4999952972        7.5283463698
  H         7.4054945870        6.6205770198        8.1948268842
  H         7.4050707482        8.3792835129        8.1941761376
  C         8.8454710346        7.4999936900        6.6624393863
  O         8.5455390656        7.4969637798        5.3710063022
  O         9.8912299347        7.5001931756        7.2273445150
      10
 i =      225, time =        8.618, E =       -56.1902881300
  N         6.3000086421        7.4995370804        6.6248060585
  H         5.7177186526        6.6689870125        6.6695900967
  H         5.7199883401        8.3318829828        6.6642682158
  H         6.7711471894        7.3894055860        5.7049860029
  C         7.4970152464        7.4999961598        7.5285836109
  H         7.4075748532        6.6213330563        8.1976862684
  H         7.4071401893        8.3785213374        8.1970255992
  C         8.8458741426        7.4999924464        6.6626733592
  O         8.5465875663        7.4968718149        5.3710353778
  O         9.8905121673        7.5001990132        7.2274010126
      10
 i =      226, time =        8.656, E =       -56.1899783178
  N         6.2999773157        7.4995047844        6.6253416407
  H         5.7167513848        6.6684662693        6.6702951852
  H         5.7190109945        8.3324472435        6.6650139673
  H         6.7708424353        7.3914777681        5.7070370125
  C         7.4970076336        7.4999963606        7.5288219261
  H         7.4096997361        6.6221466858        8.2005611852
  H         7.4092587403        8.3777075152        8.1998942240
  C         8.8462712402        7.4999912113        6.6629025109
  O         8.5476115908        7.4967774242        5.3710822899
  O         9.8898184570        7.5002054477        7.2274845967
      10
 i =      227, time =        8.694, E =       -56.1896961965
  N         6.2999502595        7.4994722483        6.6258799152
  H         5.7157353399        6.6678655403        6.6709351362
  H         5.7179819194        8.3330951101        6.6656950270
  H         6.7706309627        7.3936349611        5.7090498236
  C         7.4969990013        7.4999972325        7.5290617363
  H         7.4118707563        6.6230153332        8.2034409191
  H         7.4114202720        8.3768345096        8.2027684552
  C         8.8466636446        7.4999904377        6.6631266860
  O         8.5486098242        7.4966793946        5.3711471839
  O         9.8891485932        7.5002113759        7.2275942212
      10
 i =      228, time =        8.732, E =       -56.1892147774
  N         6.2999258338        7.4994395929        6.6264201422
  H         5.7146684826        6.6671843709        6.6715004516
  H         5.7169002922        8.3338185749        6.6663006372
  H         6.7705136528        7.3958753752        5.7110146211
  C         7.4969903901        7.4999972173        7.5293024778
  H         7.4140733362        6.6239380738        8.2063159102
  H         7.4136177539        8.3759123046        8.2056411971
  C         8.8470498212        7.4999894411        6.6633456290
  O         8.5495835845        7.4965785005        5.3712295857
  O         9.8885033757        7.5002175655        7.2277311500
      10
 i =      229, time =        8.771, E =       -56.1886457386
  N         6.2999052984        7.4994067055        6.6269634196
  H         5.7135609714        6.6664254495        6.6719990384
  H         5.7157734740        8.3346229739        6.6668384774
  H         6.7704901282        7.3981937987        5.7129259817
  C         7.4969816856        7.4999978260        7.5295451442
  H         7.4163065655        6.6249101761        8.2091765511
  H         7.4158436043        8.3749365947        8.2084995956
  C         8.8474312501        7.4999884269        6.6635599340
  O         8.5505317533        7.4964743444        5.3713300258
  O         9.8878826314        7.5002238567        7.2278939675
      10
 i =      230, time =        8.809, E =       -56.1878825191
  N         6.2998873854        7.4993738718        6.6275084153
  H         5.7124087295        6.6655891020        6.6724213206
  H         5.7146010211        8.3354997238        6.6672991339
  H         6.7705612878        7.4005872681        5.7147767982
  C         7.4969727576        7.4999974831        7.5297891607
  H         7.4185585545        6.6259309352        8.2120134669
  H         7.4180932991        8.3739172141        8.2113375976
  C         8.8478064157        7.4999871198        6.6637688150
  O         8.5514560082        7.4963670322        5.3714478082
  O         9.8872868394        7.5002303941        7.2280843810
      10
 i =      231, time =        8.847, E =       -56.1870413544
  N         6.2998726609        7.4993409442        6.6280564853
  H         5.7112239106        6.6646792664        6.6727760632
  H         5.7133903432        8.3364523000        6.6676915897
  H         6.7707282720        7.4030498685        5.7165608273
  C         7.4969638077        7.4999979648        7.5300353700
  H         7.4208266475        6.6269985593        8.2148152659
  H         7.4203565330        8.3728470351        8.2141419258
  C         8.8481764656        7.4999856768        6.6639722639
  O         8.5523547518        7.4962566720        5.3715833343
  O         9.8867160893        7.5002375047        7.2283008288
      10
 i =      232, time =        8.886, E =       -56.1860576206
  N         6.2998594658        7.4993078506        6.6286072526
  H         5.7100041538        6.6636978154        6.6730520925
  H         5.7121417220        8.3374734516        6.6680041969
  H         6.7709894072        7.4055754685        5.7182724481
  C         7.4969554800        7.4999976034        7.5302834729
  H         7.4230972460        6.6281081148        8.2175753365
  H         7.4226275566        8.3717392296        8.2169066346
  C         8.8485404453        7.4999844014        6.6641709207
  O         8.5532300744        7.4961427264        5.3717358781
  O         9.8861706968        7.5002442567        7.2285451324
      10
 i =      233, time =        8.924, E =       -56.1849792933
  N         6.2998500875        7.4992747981        6.6291608899
  H         5.7087600011        6.6626465661        6.6732605163
  H         5.7108644290        8.3385643821        6.6682491465
  H         6.7713460171        7.4081580960        5.7199079725
  C         7.4969475654        7.4999980732        7.5305340063
  H         7.4253686942        6.6292577001        8.2202848639
  H         7.4248973751        8.3705897802        8.2196229923
  C         8.8488986588        7.4999829771        6.6643639475
  O         8.5540805197        7.4960257682        5.3719060644
  O         9.8856510573        7.5002517571        7.2288157519
      10
 i =      234, time =        8.962, E =       -56.1837621711
  N         6.2998410102        7.4992417746        6.6297175047
  H         5.7074921026        6.6615306690        6.6733893152
  H         5.7095581485        8.3397171822        6.6684126606
  H         6.7717958462        7.4107898578        5.7214593732
  C         7.4969400794        7.4999979520        7.5307863161
  H         7.4276282812        6.6304434489        8.2229358520
  H         7.4271606837        8.3694067667        8.2222823608
  C         8.8492502864        7.4999816484        6.6645517950
  O         8.5549078487        7.4959048188        5.3720928194
  O         9.8851569730        7.5002587047        7.2291139517
      10
 i =      235, time =        9.001, E =       -56.1824208345
  N         6.2998359541        7.4992086079        6.6302777745
  H         5.7062072665        6.6603503596        6.6734500244
  H         5.7082326634        8.3409322089        6.6685080443
  H         6.7723406445        7.4134624305        5.7229266912
  C         7.4969328812        7.4999979803        7.5310411848
  H         7.4298740750        6.6316644236        8.2255208507
  H         7.4294081585        8.3681870170        8.2248771463
  C         8.8495964814        7.4999798256        6.6647341950
  O         8.5557107039        7.4957810043        5.3722968159
  O         9.8846890537        7.5002668559        7.2294386709
      10
 i =      236, time =        9.039, E =       -56.1809683433
  N         6.2998309482        7.4991757834        6.6308402883
  H         5.7049092137        6.6591110076        6.6734321599
  H         5.7068879044        8.3422016620        6.6685224622
  H         6.7729759606        7.4161680402        5.7243037993
  C         7.4969262928        7.4999976244        7.5312973482
  H         7.4320933596        6.6329132440        8.2280363855
  H         7.4316338748        8.3669408117        8.2274020193
  C         8.8499355591        7.4999781377        6.6649109753
  O         8.5564908032        7.4956528449        5.3725169850
  O         9.8842468442        7.5002744827        7.2297907013
      10
 i =      237, time =        9.077, E =       -56.1794100037
  N         6.2998291194        7.4991425045        6.6314071756
  H         5.7036046228        6.6578149741        6.6733449248
  H         5.7055345262        8.3435265924        6.6684678268
  H         6.7737055260        7.4188965884        5.7255880465
  C         7.4969206421        7.4999976794        7.5315561700
  H         7.4342833940        6.6341888323        8.2304744671
  H         7.4338275167        8.3656674426        8.2298523338
  C         8.8502696634        7.4999761316        6.6650829701
  O         8.5572467073        7.4955218340        5.3727536084
  O         9.8838310747        7.5002832738        7.2301694699
      10
 i =      238, time =        9.115, E =       -56.1777276680
  N         6.2998271197        7.4991096344        6.6319761586
  H         5.7022950991        6.6564679014        6.6731787726
  H         5.7041707732        8.3448983232        6.6683330235
  H         6.7745227990        7.4216413539        5.7267761970
  C         7.4969152996        7.4999977926        7.5318165981
  H         7.4364346004        6.6354853231        8.2328334248
  H         7.4359874829        8.3643749994        8.2322227157
  C         8.8505966407        7.4999745439        6.6652491653
  O         8.5579803573        7.4953860467        5.3730062735
  O         9.8834413090        7.5002917044        7.2305755889
      10
 i =      239, time =        9.154, E =       -56.1760370264
  N         6.2998274644        7.4990764322        6.6325490951
  H         5.7009892690        6.6550713234        6.6729439904
  H         5.7028091142        8.3463155655        6.6681296399
  H         6.7754306722        7.4243891317        5.7278687697
  C         7.4969111322        7.4999978199        7.5320789950
  H         7.4385429670        6.6368009366        8.2351062587
  H         7.4381025010        8.3630619769        8.2345095700
  C         8.8509181103        7.4999723763        6.6654105008
  O         8.5586900979        7.4952473484        5.3732752640
  O         9.8830779301        7.5003012293        7.2310085013
      10
 i =      240, time =        9.192, E =       -56.1742186154
  N         6.2998270195        7.4990437986        6.6331246441
  H         5.6996889941        6.6536331684        6.6726292550
  H         5.7014476771        8.3477700581        6.6678459589
  H         6.7764236784        7.4271356045        5.7288582360
  C         7.4969078543        7.4999979908        7.5323440834
  H         7.4406000359        6.6381273169        8.2372954647
  H         7.4401695277        8.3617411007        8.2367119756
  C         8.8512331866        7.4999704269        6.6655661940
  O         8.5593779973        7.4951036689        5.3735599899
  O         9.8827406053        7.5003105571        7.2314686670
      10
 i =      241, time =        9.230, E =       -56.1723812265
  N         6.2998290369        7.4990105015        6.6337038481
  H         5.6984025149        6.6521549313        6.6722471196
  H         5.7000993486        8.3492597435        6.6674960962
  H         6.7775031839        7.4298660071        5.7297481718
  C         7.4969061203        7.4999980934        7.5326110556
  H         7.4426026433        6.6394636173        8.2393938624
  H         7.4421813485        8.3604080321        8.2388262010
  C         8.8515418277        7.4999678428        6.6657161766
  O         8.5600419654        7.4949568531        5.3738610961
  O         9.8824297879        7.5003207197        7.2319553335
      10
 i =      242, time =        9.269, E =       -56.1704911719
  N         6.2998295216        7.4989780174        6.6342845951
  H         5.6971324892        6.6506455816        6.6717849670
  H         5.6987613782        8.3507752128        6.6670658943
  H         6.7786620321        7.4325771370        5.7305343686
  C         7.4969052494        7.4999978941        7.5328804016
  H         7.4445447379        6.6408039814        8.2414038825
  H         7.4441350784        8.3590738237        8.2408493662
  C         8.8518448036        7.4999656077        6.6658609392
  O         8.5606838973        7.4948047364        5.3741773410
  O         9.8821451415        7.5003306626        7.2324689815
      10
 i =      243, time =        9.307, E =       -56.1686194232
  N         6.2998327156        7.4989447124        6.6348695747
  H         5.6958853607        6.6491070871        6.6712555994
  H         5.6974464502        8.3523142905        6.6665712259
  H         6.7799018902        7.4352530438        5.7312175740
  C         7.4969058694        7.4999976586        7.5331522247
  H         7.4464232258        6.6421452601        8.2433214318
  H         7.4460242765        8.3577366945        8.2427823764
  C         8.8521414082        7.4999629728        6.6660002328
  O         8.5613021441        7.4946490986        5.3745095685
  O         9.8818871369        7.5003411970        7.2330090430
      10
 i =      244, time =        9.345, E =       -56.1667065083
  N         6.2998342584        7.4989117340        6.6354556335
  H         5.6946643351        6.6475493644        6.6706476842
  H         5.6961511671        8.3538686771        6.6659989394
  H         6.7812151059        7.4378943935        5.7317966239
  C         7.4969075078        7.4999974580        7.5334263818
  H         7.4482320816        6.6434783980        8.2451518753
  H         7.4478463809        8.3564098752        8.2446255270
  C         8.8524320804        7.4999607803        6.6661338155
  O         8.5618982310        7.4944880979        5.3748568118
  O         9.8816555206        7.5003520450        7.2335756956
      10
 i =      245, time =        9.384, E =       -56.1647691296
  N         6.2998381842        7.4988783021        6.6360450151
  H         5.6934739890        6.6459724371        6.6699730506
  H         5.6948885967        8.3554358161        6.6653631502
  H         6.7826013254        7.4404841482        5.7322718941
  C         7.4969109440        7.4999971147        7.5337026287
  H         7.4499703734        6.6448038021        8.2468901711
  H         7.4495975015        8.3550888463        8.2463774023
  C         8.8527163200        7.4999581243        6.6662623542
  O         8.5624710797        7.4943233995        5.3752191485
  O         9.8814504957        7.5003631400        7.2341689032
      10
 i =      246, time =        9.422, E =       -56.1628762782
  N         6.2998405090        7.4988455267        6.6366352093
  H         5.6923187511        6.6443877098        6.6692220227
  H         5.6936545308        8.3570062989        6.6646524335
  H         6.7840538369        7.4430254524        5.7326425611
  C         7.4969151364        7.4999970184        7.5339810855
  H         7.4516341269        6.6461141420        8.2485395545
  H         7.4512752594        8.3537845468        8.2480395298
  C         8.8529943423        7.4999556679        6.6663846247
  O         8.5630217376        7.4941533803        5.3755962298
  O         9.8812722077        7.5003750794        7.2347883477
      10
 i =      247, time =        9.460, E =       -56.1610387898
  N         6.2998445671        7.4988120811        6.6372281711
  H         5.6912029846        6.6427959450        6.6684054800
  H         5.6924628948        8.3585767742        6.6638807313
  H         6.7855713023        7.4455016131        5.7329089884
  C         7.4969208413        7.4999968550        7.5342608328
  H         7.4532210553        6.6474065078        8.2500992614
  H         7.4528768365        8.3524965555        8.2496128826
  C         8.8532659593        7.4999525099        6.6665017092
  O         8.5635495506        7.4939793348        5.3759878286
  O         9.8811203319        7.5003868820        7.2354339493
      10
 i =      248, time =        9.498, E =       -56.1592450186
  N         6.2998471911        7.4987794372        6.6378219384
  H         5.6901302296        6.6412087322        6.6675143519
  H         5.6913079205        8.3601393573        6.6630367832
  H         6.7871463915        7.4479176813        5.7330694923
  C         7.4969278341        7.4999967211        7.5345432851
  H         7.4547285102        6.6486731166        8.2515746573
  H         7.4544003533        8.3512367649        8.2511003982
  C         8.8535317272        7.4999492982        6.6666124708
  O         8.5640551333        7.4937997942        5.3763937134
  O         9.8809949487        7.5004001350        7.2361052109
      10
 i =      249, time =        9.537, E =       -56.1575108634
  N         6.2998509385        7.4987461622        6.6384180667
  H         5.6891050156        6.6396268079        6.6665602423
  H         5.6902032634        8.3616904533        6.6621363502
  H         6.7887754277        7.4502592867        5.7331262087
  C         7.4969359460        7.4999962835        7.5348267050
  H         7.4561560776        6.6499150446        8.2529607659
  H         7.4558433868        8.3499986782        8.2524996280
  C         8.8537908103        7.4999457819        6.6667177579
  O         8.5645384738        7.4936155360        5.3768138641
  O         9.8808954617        7.5004127844        7.2368020064
      10
 i =      250, time =        9.575, E =       -56.1559124572
  N         6.2998533175        7.4987138693        6.6390145688
  H         5.6881291031        6.6380610174        6.6655345618
  H         5.6891427025        8.3632213899        6.6611674056
  H         6.7904515470        7.4525333442        5.7330776545
  C         7.4969451306        7.4999958892        7.5351130096
  H         7.4575024311        6.6511244597        8.2542662583
  H         7.4572057144        8.3487978294        8.2538162042
  C         8.8540442647        7.4999422258        6.6668170660
  O         8.5649994602        7.4934257358        5.3772478615
  O         9.8808225599        7.5004272558        7.2375239754
      10
 i =      251, time =        9.613, E =       -56.1544304268
  N         6.2998566239        7.4986811791        6.6396130252
  H         5.6872074750        6.6365120727        6.6644490818
  H         5.6881391458        8.3647294328        6.6601458287
  H         6.7921708482        7.4547258982        5.7329254615
  C         7.4969557061        7.4999958420        7.5354012944
  H         7.4587652283        6.6522973730        8.2554873383
  H         7.4584847804        8.3476298666        8.2550487444
  C         8.8542910859        7.4999386370        6.6669107257
  O         8.5654387276        7.4932305473        5.3776956831
  O         9.8807754717        7.5004404392        7.2382708245
      10
 i =      252, time =        9.652, E =       -56.1531713031
  N         6.2998583288        7.4986489549        6.6402115357
  H         5.6863429281        6.6349915043        6.6632956148
  H         5.6871875479        8.3662054631        6.6590613882
  H         6.7939270544        7.4568461461        5.7326687332
  C         7.4969679327        7.4999953934        7.5356921160
  H         7.4599445509        6.6534287102        8.2566325469
  H         7.4596803245        8.3465068841        8.2562040602
  C         8.8545326114        7.4999348908        6.6669984198
  O         8.5658556809        7.4930301132        5.3781570652
  O         9.8807543729        7.5004559225        7.2390422434
      10
 i =      253, time =        9.690, E =       -56.1520217755
  N         6.2998609074        7.4986167916        6.6408114988
  H         5.6855378858        6.6335002338        6.6620858041
  H         5.6862979046        8.3676478318        6.6579280074
  H         6.7957142180        7.4588812482        5.7323094792
  C         7.4969811622        7.4999952097        7.5359843161
  H         7.4610406032        6.6545181445        8.2576974061
  H         7.4607938047        8.3454205274        8.2572760076
  C         8.8547668797        7.4999309963        6.6670806645
  O         8.5662512012        7.4928234930        5.3786314456
  O         9.8807594261        7.5004698493        7.2398376231
      10
 i =      254, time =        9.728, E =       -56.1511775921
  N         6.2998627150        7.4985849596        6.6414115316
  H         5.6847955808        6.6320495732        6.6608140160
  H         5.6854668532        8.3690457581        6.6567383099
  H         6.7975252558        7.4608413302        5.7318468765
  C         7.4969955333        7.4999946664        7.5362788464
  H         7.4620524522        6.6555593868        8.2586879806
  H         7.4618221154        8.3443873751        8.2582755293
  C         8.8549954612        7.4999267378        6.6671561833
  O         8.5666246978        7.4926115487        5.3791188225
  O         9.8807903518        7.5004865138        7.2406571462
      10
 i =      255, time =        9.767, E =       -56.1503056424
  N         6.2998646342        7.4985533649        6.6420126172
  H         5.6841176333        6.6306377389        6.6594901001
  H         5.6847034785        8.3704017172        6.6555053521
  H         6.7993538949        7.4627155716        5.7312846289
  C         7.4970108743        7.4999943044        7.5365749490
  H         7.4629806488        6.6565497143        8.2596046157
  H         7.4627670753        8.3434005875        8.2591974162
  C         8.8552169927        7.4999227637        6.6672261992
  O         8.5669770068        7.4923927878        5.3796184847
  O         9.8808471574        7.5005012473        7.2414995576
      10
 i =      256, time =        9.805, E =       -56.1497205478
  N         6.2998656243        7.4985221097        6.6426138029
  H         5.6835068105        6.6292748853        6.6581105785
  H         5.6840040894        8.3717015908        6.6542233032
  H         6.8011925426        7.4645128571        5.7306213357
  C         7.4970273251        7.4999933055        7.5368730078
  H         7.4638246097        6.6574860085        8.2604507015
  H         7.4636274631        8.3424719564        8.2600506614
  C         8.8554323603        7.4999183585        6.6672893020
  O         8.5673071542        7.4921683702        5.3801302332
  O         9.8809297111        7.5005188103        7.2423650805
      10
 i =      257, time =        9.843, E =       -56.1490611455
  N         6.2998670866        7.4984909766        6.6432155786
  H         5.6829613157        6.6279608559        6.6566859882
  H         5.6833749698        8.3729514877        6.6529056033
  H         6.8030352205        7.4662264545        5.7298622371
  C         7.4970444119        7.4999930147        7.5371724609
  H         7.4645850933        6.6583678650        8.2612245367
  H         7.4644046723        8.3415935293        8.2608280684
  C         8.8556412224        7.4999144081        6.6673465319
  O         8.5676165916        7.4919365352        5.3806537180
  O         9.8810378888        7.5005341950        7.2432528015
      10
 i =      258, time =        9.881, E =       -56.1486072293
  N         6.2998665911        7.4984599878        6.6438175982
  H         5.6824886612        6.6267046816        6.6552114586
  H         5.6828142796        8.3741378053        6.6515451656
  H         6.8048758158        7.4678619830        5.7290052213
  C         7.4970625362        7.4999921032        7.5374738089
  H         7.4652625791        6.6591907071        8.2619311345
  H         7.4650980421        8.3407794367        8.2615412118
  C         8.8558437524        7.4999097726        6.6673968471
  O         8.5679036652        7.4916988541        5.3811885006
  O         9.8811713102        7.5005526144        7.2441621153
      10
 i =      259, time =        9.920, E =       -56.1481360061
  N         6.2998660310        7.4984297621        6.6444192560
  H         5.6820845984        6.6255070609        6.6536998061
  H         5.6823263587        8.3752665592        6.6501577928
  H         6.8067073563        7.4694189910        5.7280570121
  C         7.4970812843        7.4999916014        7.5377771523
  H         7.4658556106        6.6599506218        8.2625732452
  H         7.4657069789        8.3400240124        8.2621839040
  C         8.8560401133        7.4999056471        6.6674413920
  O         8.5681706661        7.4914532207        5.3817344384
  O         9.8813304890        7.5005687124        7.2450926200
      10
 i =      260, time =        9.958, E =       -56.1478918786
  N         6.2998640477        7.4983992103        6.6450211005
  H         5.6817566280        6.6243749099        6.6521474501
  H         5.6819098225        8.3763233805        6.6487375119
  H         6.8085231211        7.4708993912        5.7270161446
  C         7.4971010973        7.4999905435        7.5380823853
  H         7.4663677250        6.6606479454        8.2631493292
  H         7.4662341547        8.3393343796        8.2627638694
  C         8.8562303676        7.4999008676        6.6674797426
  O         8.5684155728        7.4912016967        5.3822913335
  O         9.8815145915        7.5005878955        7.2460436825
      10
 i =      261, time =        9.996, E =       -56.1476412249
  N         6.2998618210        7.4983696999        6.6456216686
  H         5.6814987749        6.6233076529        6.6505656640
  H         5.6815672768        8.3773176618        6.6472975590
  H         6.8103183665        7.4723053530        5.7258882291
  C         7.4971216151        7.4999900584        7.5383891814
  H         7.4667958950        6.6612802825        8.2636621156
  H         7.4666776202        8.3387066630        8.2632755572
  C         8.8564138640        7.4998966425        6.6675118864
  O         8.5686409929        7.4909415496        5.3828583527
  O         9.8817243616        7.5006048104        7.2470141223
      10
 i =      262, time =       10.035, E =       -56.1476471729
  N         6.2998586264        7.4983396562        6.6462224035
  H         5.6813184091        6.6223131144        6.6489530607
  H         5.6812998097        8.3782314827        6.6458353358
  H         6.8120859552        7.4736370286        5.7246731699
  C         7.4971438511        7.4999888928        7.5386985792
  H         7.4671421293        6.6618446009        8.2641144058
  H         7.4670387243        8.3381501505        8.2637294493
  C         8.8565921048        7.4998918291        6.6675375175
  O         8.5688442544        7.4906751782        5.3834355637
  O         9.8819585341        7.5006248733        7.2480037753
      10
 i =      263, time =       10.073, E =       -56.1475968246
  N         6.2998556754        7.4983107884        6.6468213497
  H         5.6812099159        6.6213903856        6.6473211361
  H         5.6811081328        8.3790786962        6.6443630448
  H         6.8138225905        7.4748996645        5.7233786194
  C         7.4971668615        7.4999881259        7.5390097696
  H         7.4674063659        6.6623392536        8.2645068226
  H         7.4673175623        8.3376603375        8.2641176319
  C         8.8567636775        7.4998877508        6.6675570933
  O         8.5690285052        7.4903996262        5.3840218643
  O         9.8822182609        7.5006427526        7.2490111552
      10
 i =      264, time =       10.111, E =       -56.1478036646
  N         6.2998517304        7.4982814965        6.6474204659
  H         5.6811793501        6.6205443772        6.6456693006
  H         5.6809926929        8.3798399996        6.6428781044
  H         6.8155214408        7.4760902459        5.7220015082
  C         7.4971911817        7.4999870387        7.5393224774
  H         7.4675887323        6.6627654835        8.2648374283
  H         7.4675150166        8.3372417853        8.2644487918
  C         8.8569296251        7.4998825856        6.6675701490
  O         8.5691904699        7.4901173446        5.3846168347
  O         9.8825024637        7.5006638225        7.2500360108
      10
 i =      265, time =       10.150, E =       -56.1479721616
  N         6.2998483853        7.4982530930        6.6480178496
  H         5.6812195517        6.6197743629        6.6440086245
  H         5.6809527097        8.3805312262        6.6413934726
  H         6.8171807708        7.4772172399        5.7205533966
  C         7.4972164797        7.4999863494        7.5396370843
  H         7.4676881262        6.6631212003        8.2651120926
  H         7.4676289225        8.3368924167        8.2647174034
  C         8.8570895006        7.4998780885        6.6675768597
  O         8.5693339023        7.4898255267        5.3852198190
  O         9.8828116484        7.5006829603        7.2510772162
      10
 i =      266, time =       10.188, E =       -56.1483498965
  N         6.2998442620        7.4982241368        6.6486153590
  H         5.6813379141        6.6190837259        6.6423389139
  H         5.6809896412        8.3811327748        6.6399062462
  H         6.8187931926        7.4782749859        5.7190315707
  C         7.4972424909        7.4999852303        7.5399526997
  H         7.4677076724        6.6634056889        8.2653253133
  H         7.4676625306        8.3366164355        8.2649302366
  C         8.8572430569        7.4998725199        6.6675772829
  O         8.5694552146        7.4895263834        5.3858306824
  O         9.8831454923        7.5007050823        7.2521338311
      10
 i =      267, time =       10.226, E =       -56.1487680144
  N         6.2998402472        7.4981963183        6.6492104113
  H         5.6815267172        6.6184723554        6.6406722245
  H         5.6811034172        8.3816613524        6.6384297742
  H         6.8203580602        7.4792751541        5.7174483297
  C         7.4972693364        7.4999842478        7.5402706020
  H         7.4676445621        6.6636164647        8.2654863573
  H         7.4676128126        8.3364125969        8.2650825969
  C         8.8573914258        7.4998676482        6.6675715966
  O         8.5695582066        7.4892175722        5.3864484696
  O         9.8835037726        7.5007255587        7.2532056291
      10
 i =      268, time =       10.264, E =       -56.1494075172
  N         6.2998356721        7.4981676398        6.6498047259
  H         5.6817927661        6.6179437076        6.6390082304
  H         5.6812922957        8.3820977239        6.6369613222
  H         6.8218682933        7.4802096033        5.7158020768
  C         7.4972975218        7.4999829739        7.5405896330
  H         7.4675010935        6.6637560294        8.2655863487
  H         7.4674822636        8.3362816395        8.2651800383
  C         8.8575335339        7.4998621965        6.6675594791
  O         8.5696392693        7.4889007333        5.3870731472
  O         9.8838870407        7.5007487409        7.2542905879
      10
 i =      269, time =       10.303, E =       -56.1501083802
  N         6.2998310147        7.4981394563        6.6503962287
  H         5.6821285358        6.6174960071        6.6373573769
  H         5.6815577316        8.3824592053        6.6355130494
  H         6.8233244506        7.4810913801        5.7141045276
  C         7.4973263051        7.4999819452        7.5409103035
  H         7.4672743744        6.6638223365        8.2656323177
  H         7.4672683224        8.3362234634        8.2652156921
  C         8.8576708353        7.4998573286        6.6675416167
  O         8.5697018707        7.4885738945        5.3877040226
  O         9.8842937864        7.5007706417        7.2553887819
      10
 i =      270, time =       10.341, E =       -56.1509772637
  N         6.2998257570        7.4981106383        6.6509864807
  H         5.6825398983        6.6171330318        6.6357217982
  H         5.6818983018        8.3827265003        6.6340841725
  H         6.8247200055        7.4819111240        5.7123574673
  C         7.4973563279        7.4999806493        7.5412333529
  H         7.4669675523        6.6638135804        8.2656215956
  H         7.4669738765        8.3362407688        8.2651998900
  C         8.8578026326        7.4998519510        6.6675172836
  O         8.5697424959        7.4882382885        5.3883409224
  O         9.8847255865        7.5007950113        7.2564978622
      10
 i =      271, time =       10.379, E =       -56.1518770532
  N         6.2998208926        7.4980818301        6.6515736762
  H         5.6830186018        6.6168526985        6.6341105222
  H         5.6823141725        8.3829171175        6.6326849434
  H         6.8260552199        7.4826815724        5.7105720519
  C         7.4973872382        7.4999795893        7.5415575480
  H         7.4665766557        6.6637331673        8.2655554570
  H         7.4665955040        8.3363291078        8.2651208803
  C         8.8579291311        7.4998468584        6.6674872253
  O         8.5697647591        7.4878924212        5.3889827464
  O         9.8851807021        7.5008183327        7.2576181724
      10
 i =      272, time =       10.418, E =       -56.1528621128
  N         6.2998155131        7.4980527251        6.6521598296
  H         5.6835713203        6.6166579933        6.6325247223
  H         5.6828031974        8.3830128167        6.6313133974
  H         6.8273242309        7.4833953478        5.7087510551
  C         7.4974194301        7.4999782275        7.5418834890
  H         7.4661060640        6.6635790942        8.2654312149
  H         7.4661368893        8.3364913118        8.2649892290
  C         8.8580508894        7.4998413880        6.6674509533
  O         8.5697645503        7.4875371182        5.3896294293
  O         9.8856603012        7.5008437922        7.2587472254
      10
 i =      273, time =       10.456, E =       -56.1538574296
  N         6.2998107656        7.4980231812        6.6527421553
  H         5.6841883048        6.6165462304        6.6309744318
  H         5.6833645923        8.3830314137        6.6299814328
  H         6.8285294964        7.4840617857        5.7069064430
  C         7.4974527396        7.4999773513        7.5422107140
  H         7.4655505044        6.6633528885        8.2652532826
  H         7.4655934105        8.3367259924        8.2647965965
  C         8.8581671675        7.4998359378        6.6674086731
  O         8.5697462922        7.4871712039        5.3902797791
  O         9.8861628454        7.5008685321        7.2598852382
      10
 i =      274, time =       10.494, E =       -56.1548872995
  N         6.2998057465        7.4979929863        6.6533238452
  H         5.6848767395        6.6165214072        6.6294594446
  H         5.6839958431        8.3829561527        6.6286851365
  H         6.8296657259        7.4846767440        5.7050409895
  C         7.4974874188        7.4999763213        7.5425397210
  H         7.4649142202        6.6630538100        8.2650150643
  H         7.4649675286        8.3370344275        8.2645496175
  C         8.8582793814        7.4998304207        6.6673603387
  O         8.5697052671        7.4867948875        5.3909341137
  O         9.8866901042        7.5008953096        7.2610301085
      10
 i =      275, time =       10.533, E =       -56.1559777390
  N         6.2998010294        7.4979622449        6.6539011787
  H         5.6856262380        6.6165786444        6.6279900627
  H         5.6846979196        8.3828027076        6.6274372025
  H         6.8307351099        7.4852458051        5.7031650858
  C         7.4975225261        7.4999756397        7.5428695620
  H         7.4641939045        6.6626827917        8.2647242970
  H         7.4642592947        8.3374137380        8.2642414381
  C         8.8583858829        7.4998247049        6.6673064664
  O         8.5696463575        7.4864077522        5.3915908995
  O         9.8872399370        7.5009217134        7.2621813540
      10
 i =      276, time =       10.571, E =       -56.1571819880
  N         6.2997965966        7.4979314249        6.6544774901
  H         5.6864433092        6.6167222634        6.6265648250
  H         5.6854652324        8.3825572811        6.6262316124
  H         6.8317338198        7.4857687666        5.7012843907
  C         7.4975595599        7.4999749686        7.5432010155
  H         7.4633905699        6.6622417185        8.2643706014
  H         7.4634667014        8.3378637186        8.2638768136
  C         8.8584884808        7.4998191597        6.6672462639
  O         8.5695648990        7.4860093929        5.3922502293
  O         9.8878148027        7.5009500070        7.2633370104
      10
 i =      277, time =       10.609, E =       -56.1584409106
  N         6.2997918319        7.4978991833        6.6550502757
  H         5.6873170556        6.6169482591        6.6251939678
  H         5.6863000842        8.3822338780        6.6250829030
  H         6.8326633695        7.4862466692        5.6994056217
  C         7.4975967755        7.4999741868        7.5435333211
  H         7.4625030694        6.6617317993        8.2639618099
  H         7.4625911565        8.3383814356        8.2634478276
  C         8.8585855974        7.4998130746        6.6671813623
  O         8.5694654476        7.4856000807        5.3929113118
  O         9.8884118860        7.5009780276        7.2644967928
      10
 i =      278, time =       10.647, E =       -56.1598060628
  N         6.2997871231        7.4978675030        6.6556214070
  H         5.6882545364        6.6172597768        6.6238755183
  H         5.6871956868        8.3818208064        6.6239831309
  H         6.8335211667        7.4866838456        5.6975382868
  C         7.4976361047        7.4999732686        7.5438676491
  H         7.4615326933        6.6611510036        8.2634905742
  H         7.4616307702        8.3389713385        8.2629641847
  C         8.8586790732        7.4998071435        6.6671101857
  O         8.5693435087        7.4851784894        5.3935739303
  O         9.8890333840        7.5010081129        7.2656584381
      10
 i =      279, time =       10.686, E =       -56.1612127623
  N         6.2997822870        7.4978338314        6.6561891990
  H         5.6892431332        6.6176514139        6.6226189056
  H         5.6881540103        8.3813309203        6.6229469418
  H         6.8343073359        7.4870757920        5.6956859179
  C         7.4976764356        7.4999725612        7.5442030541
  H         7.4604754084        6.6605055046        8.2629596930
  H         7.4605876296        8.3396249719        8.2624117883
  C         8.8587673572        7.4998007646        6.6670345162
  O         8.5692032120        7.4847455419        5.3942376443
  O         9.8896767132        7.5010380182        7.2668216380
      10
 i =      280, time =       10.724, E =       -56.1627343768
  N         6.2997773691        7.4978007359        6.6567564728
  H         5.6902899328        6.6181272909        6.6214201123
  H         5.6891677556        8.3807547489        6.6219647123
  H         6.8350220397        7.4874318823        5.6938578289
  C         7.4977184584        7.4999715420        7.5445400664
  H         7.4593369859        6.6597933189        8.2623645816
  H         7.4594584650        8.3403452897        8.2618014571
  C         8.8588518146        7.4997948862        6.6669531819
  O         8.5690406466        7.4842993424        5.3949018001
  O         9.8903436654        7.5010696172        7.2679843020
      10
 i =      281, time =       10.762, E =       -56.1643299072
  N         6.2997728235        7.4977658936        6.6573207688
  H         5.6913818310        6.6186806109        6.6202914284
  H         5.6902383396        8.3801019113        6.6210521641
  H         6.8356638912        7.4877422124        5.6920598390
  C         7.4977616456        7.4999708094        7.5448781093
  H         7.4581117908        6.6590180729        8.2617090149
  H         7.4582477278        8.3411274920        8.2611207935
  C         8.8589314158        7.4997882471        6.6668671373
  O         8.5688595116        7.4838414422        5.3955657845
  O         9.8910328838        7.5011011625        7.2691458951
      10
 i =      282, time =       10.801, E =       -56.1660363763
  N         6.2997685943        7.4977317833        6.6578850156
  H         5.6925266064        6.6193167521        6.6192252204
  H         5.6913592592        8.3793666671        6.6201972989
  H         6.8362332478        7.4880209314        5.6902992475
  C         7.4978058786        7.4999698863        7.5452182387
  H         7.4568063548        6.6581792137        8.2609849996
  H         7.4569510519        8.3419735555        8.2603794639
  C         8.8590078314        7.4997819975        6.6667763133
  O         8.5686563388        7.4833697331        5.3962287789
  O         9.8917448714        7.5011345745        7.2703051581
      10
 i =      283, time =       10.839, E =       -56.1677524637
  N         6.2997647295        7.4976955556        6.6584461232
  H         5.6937084416        6.6200271102        6.6182342733
  H         5.6925300598        8.3785591961        6.6194173682
  H         6.8367298990        7.4882536017        5.6885806008
  C         7.4978514419        7.4999694526        7.5455582467
  H         7.4554153091        6.6572830788        8.2601995579
  H         7.4555755461        8.3428756941        8.2595652692
  C         8.8590787187        7.4997746870        6.6666810827
  O         8.5684341160        7.4828859572        5.3968905285
  O         9.8924790532        7.5011681323        7.2714601612
      10
 i =      284, time =       10.877, E =       -56.1695442991
  N         6.2997617190        7.4976601727        6.6590068962
  H         5.6949339103        6.6208163884        6.6173100806
  H         5.6937429209        8.3776735182        6.6186984876
  H         6.8371520428        7.4884567281        5.6869117801
  C         7.4978978348        7.4999681811        7.5459005149
  H         7.4539476063        6.6563298186        8.2593385498
  H         7.4541144777        8.3438349956        8.2586852607
  C         8.8591475071        7.4997679376        6.6665810553
  O         8.5681898124        7.4823874279        5.3975500536
  O         9.8932354429        7.5012035612        7.2726112819
      10
 i =      285, time =       10.916, E =       -56.1712001906
  N         6.2997587688        7.4976226667        6.6595640099
  H         5.6961897795        6.6216749470        6.6164663248
  H         5.6949983932        8.3767205278        6.6180583935
  H         6.8375016867        7.4886150781        5.6852955523
  C         7.4979456610        7.4999676636        7.5462429948
  H         7.4523942287        6.6553238885        8.2584150202
  H         7.4525773151        8.3448469830        8.2577307261
  C         8.8592107680        7.4997605080        6.6664778587
  O         8.5679263158        7.4818763568        5.3982071842
  O         9.8940137756        7.5012390163        7.2737550094
      10
 i =      286, time =       10.954, E =       -56.1728963760
  N         6.2997563062        7.4975858732        6.6601203692
  H         5.6974813262        6.6226071309        6.6156928986
  H         5.6962870750        8.3756958868        6.6174814975
  H         6.8377771813        7.4887445783        5.6837391965
  C         7.4979942538        7.4999663840        7.5465876592
  H         7.4507681394        6.6542637701        8.2574134240
  H         7.4509567259        8.3459128867        8.2567083005
  C         8.8592719246        7.4997538060        6.6663695359
  O         8.5676407847        7.4813495560        5.3988614792
  O         9.8948131953        7.5012763409        7.2748930593
      10
 i =      287, time =       10.992, E =       -56.1743472816
  N         6.2997539414        7.4975472720        6.6606729829
  H         5.6987922375        6.6236029624        6.6150027830
  H         5.6976085158        8.3746107563        6.6169862654
  H         6.8379802009        7.4888307966        5.6822446993
  C         7.4980445467        7.4999662561        7.5469333569
  H         7.4490607204        6.6531589476        8.2563438174
  H         7.4492640761        8.3470225389        8.2556053750
  C         8.8593284143        7.4997467161        6.6662579367
  O         8.5673355377        7.4808096927        5.3995123706
  O         9.8956341399        7.5013135458        7.2760211924
      10
 i =      288, time =       11.030, E =       -56.1758641262
  N         6.2997522451        7.4975088950        6.6612249238
  H         5.7001290165        6.6246672952        6.6143846334
  H         5.6989536462        8.3734594007        6.6165565736
  H         6.8381087006        7.4888879450        5.6808206138
  C         7.4980956753        7.4999653077        7.5472802150
  H         7.4472852229        6.6520083056        8.2551925587
  H         7.4474933014        8.3481766636        8.2544306765
  C         8.8593821370        7.4997398452        6.6661421351
  O         8.5670083372        7.4802532816        5.4001592890
  O         9.8964747503        7.5013528609        7.2771416304
      10
 i =      289, time =       11.069, E =       -56.1771138879
  N         6.2997514997        7.4974693724        6.6617723654
  H         5.7014777336        6.6257887553        6.6138535664
  H         5.7003234395        8.3722555193        6.6162098562
  H         6.8381646279        7.4889039551        5.6794659812
  C         7.4981488241        7.4999656231        7.5476281652
  H         7.4454338842        6.6508172415        8.2539711153
  H         7.4456551591        8.3493702614        8.2531728325
  C         8.8594322150        7.4997326434        6.6660227155
  O         8.5666604342        7.4796831283        5.4008020404
  O         9.8973367171        7.5013916737        7.2782500709
      10
 i =      290, time =       11.107, E =       -56.1784286799
  N         6.2997516034        7.4974298063        6.6623195569
  H         5.7028414895        6.6269727403        6.6133957623
  H         5.7017067082        8.3709902644        6.6159312892
  H         6.8381452996        7.4888895124        5.6781886514
  C         7.4982030372        7.4999648244        7.5479776694
  H         7.4435218561        6.6495875767        8.2526638677
  H         7.4437452295        8.3506020712        8.2518415316
  C         8.8594797541        7.4997253635        6.6659002921
  O         8.5662908702        7.4790959918        5.4014395384
  O         9.8982169010        7.5014330573        7.2793483169
      10
 i =      291, time =       11.145, E =       -56.1796011281
  N         6.2997543379        7.4973890453        6.6628615958
  H         5.7042071128        6.6282055132        6.6130270913
  H         5.7031044098        8.3696822125        6.6157353569
  H         6.8380527739        7.4888362115        5.6769868312
  C         7.4982591726        7.4999650339        7.5483271859
  H         7.4415415421        6.6483276865        8.2512831096
  H         7.4417772873        8.3518623030        8.2504215997
  C         8.8595239079        7.4997180104        6.6657746434
  O         8.5658996216        7.4784942198        5.4020720614
  O         9.8991177886        7.5014737797        7.2804322139
      10
 i =      292, time =       11.184, E =       -56.1807965953
  N         6.2997582278        7.4973479271        6.6634029181
  H         5.7055750348        6.6294916110        6.6127321200
  H         5.7045041051        8.3683216067        6.6156092239
  H         6.8378850647        7.4887492063        5.6758682908
  C         7.4983159312        7.4999642202        7.5486781228
  H         7.4395105024        6.6470380843        8.2498126350
  H         7.4397472039        8.3531527873        8.2489249858
  C         8.8595659128        7.4997105619        6.6656462047
  O         8.5654870895        7.4778747566        5.4026978092
  O         9.9000359577        7.5015174665        7.2815048178
      10
 i =      293, time =       11.222, E =       -56.1820142541
  N         6.2997651550        7.4973058522        6.6639393546
  H         5.7069365701        6.6308185951        6.6125288962
  H         5.7059079281        8.3669294428        6.6155665621
  H         6.8376463226        7.4886252087        5.6748281558
  C         7.4983749425        7.4999648109        7.5490300324
  H         7.4374187373        6.6457248894        8.2482673060
  H         7.4376667688        8.3544659100        8.2473395075
  C         8.8596047232        7.4997032707        6.6655150509
  O         8.5650521993        7.4772399078        5.4033174522
  O         9.9009735520        7.5015604041        7.2825608024
      10
 i =      294, time =       11.260, E =       -56.1833023832
  N         6.2997733013        7.4972629263        6.6644740589
  H         5.7082904588        6.6321895577        6.6123989417
  H         5.7073046618        8.3654937383        6.6155940487
  H         6.8373304969        7.4884642302        5.6738757023
  C         7.4984342694        7.4999638685        7.5493834296
  H         7.4352875016        6.6443892912        8.2466296952
  H         7.4355356616        8.3558013742        8.2456729064
  C         8.8596413713        7.4996957483        6.6653807429
  O         8.5645959145        7.4765863917        5.4039292683
  O         9.9019269742        7.5016062765        7.2836043971
      10
 i =      295, time =       11.299, E =       -56.1846473245
  N         6.2997842207        7.4972195936        6.6650032223
  H         5.7096270533        6.6335909203        6.6123618408
  H         5.7086930878        8.3640378710        6.6157049740
  H         6.8369448185        7.4882686999        5.6730032738
  C         7.4984953447        7.4999642105        7.5497375631
  H         7.4331108021        6.6430438967        8.2449133209
  H         7.4333669716        8.3571446376        8.2439136031
  C         8.8596756007        7.4996883029        6.6652444294
  O         8.5641167482        7.4759167282        5.4045332766
  O         9.9028985204        7.5016515060        7.2846290176
      10
 i =      296, time =       11.337, E =       -56.1860126627
  N         6.2997968486        7.4971752433        6.6655302551
  H         5.7109453053        6.6350256059        6.6123975316
  H         5.7100644293        8.3625486704        6.6158867020
  H         6.8364811676        7.4880325621        5.6722224625
  C         7.4985569674        7.4999636241        7.5500933445
  H         7.4309045012        6.6416845191        8.2431035035
  H         7.4311593762        8.3585035116        8.2420744733
  C         8.8597070711        7.4996802389        6.6651052190
  O         8.5636161721        7.4752279582        5.4051290090
  O         9.9038843188        7.5016997072        7.2856399652
      10
 i =      297, time =       11.375, E =       -56.1875300368
  N         6.2998119117        7.4971306235        6.6660519460
  H         5.7122389383        6.6364804449        6.6125268116
  H         5.7114187632        8.3610508179        6.6161511348
  H         6.8359494966        7.4877628898        5.6715232971
  C         7.4986203213        7.4999635330        7.5504502030
  H         7.4286670456        6.6403200419        8.2412152507
  H         7.4289266593        8.3598641646        8.2401428637
  C         8.8597366351        7.4996725474        6.6649641919
  O         8.5630924816        7.4745223003        5.4057156471
  O         9.9048863240        7.5017474490        7.2866301677
      10
 i =      298, time =       11.413, E =       -56.1889556883
  N         6.2998292650        7.4970852084        6.6665705934
  H         5.7135030649        6.6379570168        6.6127284516
  H         5.7127443732        8.3595310110        6.6164863298
  H         6.8353382439        7.4874488447        5.6709173941
  C         7.4986838390        7.4999626158        7.5508085447
  H         7.4264140428        6.6389535805        8.2392347657
  H         7.4266709380        8.3612299119        8.2381321435
  C         8.8597633533        7.4996645991        6.6648209996
  O         8.5625470089        7.4737972862        5.4062930045
  O         9.9059011860        7.5017981687        7.2876053645
      10
 i =      299, time =       11.452, E =       -56.1904416610
  N         6.2998499252        7.4970393411        6.6670843058
  H         5.7147325982        6.6394434593        6.6130232858
  H         5.7140412723        8.3580159382        6.6169020292
  H         6.8346582413        7.4871010210        5.6703947275
  C         7.4987493391        7.4999624594        7.5511668975
  H         7.4241462927        6.6375933200        8.2371729613
  H         7.4244038565        8.3625856016        8.2360290747
  C         8.8597885841        7.4996566407        6.6646763467
  O         8.5619784307        7.4730542560        5.4068606948
  O         9.9069306010        7.5018486950        7.2885590323
      10
 i =      300, time =       11.490, E =       -56.1917078682
  N         6.2998732238        7.4969927209        6.6675947762
  H         5.7159256485        6.6409396485        6.6133902382
  H         5.7153032184        8.3564909597        6.6173877773
  H         6.8338996063        7.4867056246        5.6699640456
  C         7.4988142697        7.4999620489        7.5515272103
  H         7.4218756666        6.6362371760        8.2350244884
  H         7.4221296207        8.3639410255        8.2338510437
  C         8.8598112054        7.4996486892        6.6645298701
  O         8.5613876918        7.4722916462        5.4074179408
  O         9.9079707758        7.5019024225        7.2894958661
      10
 i =      301, time =       11.528, E =       -56.1930674016
  N         6.2999011540        7.4969457394        6.6680998858
  H         5.7170744300        6.6424347515        6.6138497957
  H         5.7165261513        8.3549794690        6.6179529598
  H         6.8330719282        7.4862740610        5.6696185360
  C         7.4988812372        7.4999617337        7.5518885395
  H         7.4196058659        6.6348953899        8.2327975945
  H         7.4198572957        8.3652782892        8.2315863230
  C         8.8598325709        7.4996402082        6.6643822380
  O         8.5607735875        7.4715098485        5.4079644891
  O         9.9090235177        7.5019562297        7.2904105562
      10
 i =      302, time =       11.567, E =       -56.1939919976
  N         6.2999317700        7.4968981805        6.6686017438
  H         5.7181780255        6.6439279881        6.6143787237
  H         5.7177074211        8.3534710749        6.6185837401
  H         6.8321671009        7.4857926191        5.6693643855
  C         7.4989472154        7.4999618413        7.5522508183
  H         7.4173487916        6.6335697339        8.2304873143
  H         7.4175941150        8.3666044213        8.2292504410
  C         8.8598513426        7.4996320720        6.6642330821
  O         8.5601370214        7.4707083365        5.4084992309
  O         9.9100856878        7.5020129467        7.2913075658
      10
 i =      303, time =       11.605, E =       -56.1948702282
  N         6.2999665322        7.4968500280        6.6690982032
  H         5.7192316962        6.6454090471        6.6149991912
  H         5.7188407154        8.3519857940        6.6192916742
  H         6.8311944381        7.4852725449        5.6691967158
  C         7.4990147611        7.4999611635        7.5526141506
  H         7.4151108664        6.6322684103        8.2281025312
  H         7.4153497431        8.3679006141        8.2268320482
  C         8.8598688195        7.4996235947        6.6640828651
  O         8.5594766858        7.4698863731        5.4090220589
  O         9.9111581156        7.5020699602        7.2921810056
      10
 i =      304, time =       11.643, E =       -56.1952262661
  N         6.3000052778        7.4968017332        6.6695905006
  H         5.7202314457        6.6468779576        6.6156882917
  H         5.7199264305        8.3505156753        6.6200636571
  H         6.8301454211        7.4847007737        5.6691196633
  C         7.4990821161        7.4999617441        7.5529787514
  H         7.4128970389        6.6309885267        8.2256462688
  H         7.4131275463        8.3691820869        8.2243552378
  C         8.8598836053        7.4996159000        6.6639319498
  O         8.5587938274        7.4690444300        5.4095315293
  O         9.9122376373        7.5021294482        7.2930360699
      10
 i =      305, time =       11.682, E =       -56.1953198899
  N         6.3000470078        7.4967519332        6.6700779198
  H         5.7211777856        6.6483220797        6.6164647749
  H         5.7209569694        8.3490796235        6.6209091246
  H         6.8290300634        7.4840865764        5.6691298414
  C         7.4991502998        7.4999608123        7.5533446731
  H         7.4107188440        6.6297386988        8.2231233328
  H         7.4109388757        8.3704255044        8.2218043575
  C         8.8598964598        7.4996071544        6.6637798048
  O         8.5580866228        7.4681812286        5.4100285100
  O         9.9133255730        7.5021900200        7.2938667553
      10
 i =      306, time =       11.720, E =       -56.1948475458
  N         6.3000926146        7.4967026447        6.6705604147
  H         5.7220616169        6.6497430591        6.6173089674
  H         5.7219336468        8.3476697646        6.6218147032
  H         6.8278417968        7.4834189846        5.6692288000
  C         7.4992187801        7.4999622006        7.5537115814
  H         7.4085784764        6.6285222487        8.2205384617
  H         7.4087871699        8.3716434998        8.2192054392
  C         8.8599077369        7.4995996650        6.6636276770
  O         8.5573569284        7.4672976012        5.4105110848
  O         9.9144186769        7.5022526602        7.2946778265
      10
 i =      307, time =       11.758, E =       -56.1940484350
  N         6.3001412711        7.4966512626        6.6710382011
  H         5.7228861704        6.6511284910        6.6182360029
  H         5.7228468824        8.3463022627        6.6227900476
  H         6.8265886426        7.4827042037        5.6694166285
  C         7.4992868304        7.4999614785        7.5540790045
  H         7.4064864979        6.6273403899        8.2179015857
  H         7.4066824814        8.3728178173        8.2165466831
  C         8.8599166444        7.4995902931        6.6634748870
  O         8.5566023517        7.4663922791        5.4109806985
  O         9.9155178570        7.5023172871        7.2954649005
      10
 i =      308, time =       11.796, E =       -56.1925969660
  N         6.3001940860        7.4966007591        6.6715111294
  H         5.7236446859        6.6524792256        6.6192290388
  H         5.7237039373        8.3449746463        6.6238206518
  H         6.8252661585        7.4819343255        5.6696887609
  C         7.4993553833        7.4999631513        7.5544484653
  H         7.4044433639        6.6261966280        8.2152164219
  H         7.4046261081        8.3739619645        8.2138555167
  C         8.8599241640        7.4995826312        6.6633225942
  O         8.5558255055        7.4654662126        5.4114352797
  O         9.9166205339        7.5023835412        7.2962308666
      10
 i =      309, time =       11.835, E =       -56.1908425353
  N         6.3002501505        7.4965479454        6.6719791522
  H         5.7243385563        6.6537852763        6.6202999242
  H         5.7244907224        8.3436956611        6.6249161516
  H         6.8238816125        7.4811098107        5.6700522907
  C         7.4994228606        7.4999620459        7.5548176483
  H         7.4024610755        6.6250958696        8.2124942615
  H         7.4026286029        8.3750570577        8.2111199054
  C         8.8599298948        7.4995726519        6.6631702479
  O         8.5550231531        7.4645179608        5.4118763188
  O         9.9177264846        7.5024525163        7.2969730472
      10
 i =      310, time =       11.873, E =       -56.1884702574
  N         6.3003108250        7.4964959428        6.6724425245
  H         5.7249621272        6.6550483289        6.6214329696
  H         5.7252168621        8.3424664822        6.6260609461
  H         6.8224330031        7.4802294827        5.6704946128
  C         7.4994901385        7.4999635821        7.5551879336
  H         7.4005390375        6.6240411819        8.2097405795
  H         7.4006915355        8.3761136595        8.2083686870
  C         8.8599334381        7.4995647397        6.6630189897
  O         8.5541987196        7.4635489042        5.4123013972
  O         9.9188348197        7.5025226987        7.2976926492
      10
 i =      311, time =       11.911, E =       -56.1858917318
  N         6.3003755419        7.4964414752        6.6729006131
  H         5.7255196105        6.6562570246        6.6226380823
  H         5.7258700293        8.3412935175        6.6272637045
  H         6.8209267290        7.4792875651        5.6710289982
  C         7.4995557332        7.4999625656        7.5555591006
  H         7.3986864505        6.6230338715        8.2069670751
  H         7.3988226493        8.3771156763        8.2055903088
  C         8.8599356404        7.4995545882        6.6628674404
  O         8.5533486211        7.4625569933        5.4127119358
  O         9.9199435053        7.5025957198        7.2983885887
      10
 i =      312, time =       11.950, E =       -56.1829017290
  N         6.3004447956        7.4963884977        6.6733535676
  H         5.7260017326        6.6574157074        6.6239014518
  H         5.7264582266        8.3401763045        6.6285113168
  H         6.8193620233        7.4782889434        5.6716395738
  C         7.4996218760        7.4999639152        7.5559309522
  H         7.3969021588        6.6220738791        8.2041827874
  H         7.3970197932        8.3780774558        8.2028166782
  C         8.8599358131        7.4995464726        6.6627176585
  O         8.5524762930        7.4615443298        5.4131052648
  O         9.9210527103        7.5026701596        7.2990610427
      10
 i =      313, time =       11.988, E =       -56.1798597030
  N         6.3005184458        7.4963327372        6.6738008778
  H         5.7264169668        6.6585124679        6.6252290369
  H         5.7269709124        8.3391229494        6.6298088355
  H         6.8177444573        7.4772219070        5.6723406962
  C         7.4996857324        7.4999632479        7.5563041959
  H         7.3951944736        6.6211684654        8.2013968167
  H         7.3952949936        8.3789782833        8.2000341340
  C         8.8599340090        7.4995356799        6.6625676735
  O         8.5515785072        7.4605085142        5.4134835467
  O         9.9221602630        7.5027474950        7.2997100902
      10
 i =      314, time =       12.026, E =       -56.1766193338
  N         6.3005966947        7.4962785990        6.6742428994
  H         5.7267532204        6.6595515366        6.6266097109
  H         5.7274146544        8.3381316204        6.6311445515
  H         6.8160762873        7.4760952164        5.6731162078
  C         7.4997500666        7.4999646525        7.5566770235
  H         7.3935637840        6.6203166608        8.1986181072
  H         7.3936425776        8.3798318099        8.1972756977
  C         8.8599311492        7.4995269260        6.6624197872
  O         8.5506584618        7.4594521961        5.4138440942
  O         9.9232662144        7.5028266318        7.3003352404
      10
 i =      315, time =       12.065, E =       -56.1733828394
  N         6.3006792375        7.4962220951        6.6746797670
  H         5.7270185072        6.6605236531        6.6280447723
  H         5.7277804228        8.3372103989        6.6325213912
  H         6.8143615862        7.4748950628        5.6739812259
  C         7.4998120557        7.4999641732        7.5570515740
  H         7.3920123073        6.6195199965        8.1958581321
  H         7.3920737028        8.3806241967        8.1945283438
  C         8.8599264458        7.4995159863        6.6622723414
  O         8.5497131718        7.4583726347        5.4141889038
  O         9.9243682189        7.5029085423        7.3009366021
      10
 i =      316, time =       12.103, E =       -56.1700650198
  N         6.3007658071        7.4961668908        6.6751108111
  H         5.7272082283        6.6614318070        6.6295286220
  H         5.7280761956        8.3363559995        6.6339293763
  H         6.8126057025        7.4736315024        5.6749172387
  C         7.4998746067        7.4999651050        7.5574263268
  H         7.3905428000        6.6187807876        8.1931245829
  H         7.3905800237        8.3813665977        8.1918230376
  C         8.8599201420        7.4995069345        6.6621278636
  O         8.5487461839        7.4572727025        5.4145159020
  O         9.9254668408        7.5029923335        7.3015139344
      10
 i =      317, time =       12.141, E =       -56.1670317802
  N         6.3008565832        7.4961098015        6.6755364004
  H         5.7273220425        6.6622676186        6.6310552191
  H         5.7282918891        8.3355773102        6.6353663364
  H         6.8108112824        7.4722893997        5.6759401386
  C         7.4999345564        7.4999651051        7.5578017467
  H         7.3891558886        6.6181018964        8.1904268262
  H         7.3891764702        8.3820437010        8.1891476486
  C         8.8599132808        7.4994962183        6.6619838506
  O         8.5477537646        7.4561493960        5.4148270039
  O         9.9265594486        7.5030788846        7.3020670142
      10
 i =      318, time =       12.179, E =       -56.1639871819
  N         6.3009514803        7.4960534727        6.6759560668
  H         5.7273581224        6.6630333250        6.6326230357
  H         5.7284322643        8.3348685613        6.6368266897
  H         6.8089856648        7.4708801251        5.6770329103
  C         7.4999945716        7.4999657439        7.5581771604
  H         7.3878574612        6.6174829467        8.1877738962
  H         7.3878502709        8.3826668427        8.1865321426
  C         8.8599038878        7.4994865359        6.6618428694
  O         8.5467402225        7.4550064383        5.4151198194
  O         9.9276464634        7.5031677884        7.3025957780
      10
 i =      319, time =       12.218, E =       -56.1611407451
  N         6.3010504209        7.4959959199        6.6763704107
  H         5.7273191573        6.6637224389        6.6342231975
  H         5.7284972393        8.3342402333        6.6383062491
  H         6.8071325048        7.4693883478        5.6782047233
  C         7.5000518316        7.4999666136        7.5585534941
  H         7.3866409873        6.6169262754        8.1851727240
  H         7.3866182504        8.3832236589        8.1839613241
  C         8.8598944998        7.4994753675        6.6617027379
  O         8.5457016387        7.4538402292        5.4153965376
  O         9.9287258113        7.5032593336        7.3031002832
      10
 i =      320, time =       12.256, E =       -56.1584279859
  N         6.3011537479        7.4959385790        6.6767780759
  H         5.7272013438        6.6643368897        6.6358563084
  H         5.7284847233        8.3336831893        6.6397992823
  H         6.8052583484        7.4678261202        5.6794460722
  C         7.5001083960        7.4999668286        7.5589291906
  H         7.3855173921        6.6164280985        8.1826337508
  H         7.3854631446        8.3837261386        8.1814670403
  C         8.8598826958        7.4994647081        6.6615656452
  O         8.5446426820        7.4526552116        5.4156540884
  O         9.9297977295        7.5033537737        7.3035804016
      10
 i =      321, time =       12.294, E =       -56.1558153445
  N         6.3012611328        7.4958807857        6.6771812031
  H         5.7270057867        6.6648727749        6.6375095862
  H         5.7283950613        8.3332107697        6.6413018757
  H         6.8033703887        7.4661784847        5.6807599763
  C         7.5001628820        7.4999688477        7.5593053698
  H         7.3844756956        6.6159983369        8.1801590581
  H         7.3844044355        8.3841580173        8.1790313354
  C         8.8598706126        7.4994536974        6.6614299605
  O         8.5435596752        7.4514467292        5.4158951723
  O         9.9308598732        7.5034501891        7.3040361864
      10
 i =      322, time =       12.333, E =       -56.1532639559
  N         6.3013721537        7.4958226775        6.6775775618
  H         5.7267347535        6.6653294566        6.6391852995
  H         5.7282310821        8.3328108549        6.6428068702
  H         6.8014713740        7.4644572442        5.6821409534
  C         7.5002155178        7.4999686006        7.5596808973
  H         7.3835307238        6.6156271269        8.1777591127
  H         7.3834257185        8.3845332463        8.1766813102
  C         8.8598560927        7.4994426931        6.6612966803
  O         8.5424567705        7.4502203772        5.4161174119
  O         9.9319125866        7.5035503954        7.3044675638
      10
 i =      323, time =       12.371, E =       -56.1507603121
  N         6.3014874636        7.4957647099        6.6779691312
  H         5.7263858631        6.6657080435        6.6408709806
  H         5.7279874502        8.3324968497        6.6443121290
  H         6.7995723503        7.4626493017        5.6835897647
  C         7.5002681184        7.4999710762        7.5600568262
  H         7.3826644575        6.6153222570        8.1754367408
  H         7.3825421510        8.3848399299        8.1744026189
  C         8.8598427323        7.4994316708        6.6611659126
  O         8.5413314662        7.4489709800        5.4163220629
  O         9.9329538698        7.5036518831        7.3048745053
      10
 i =      324, time =       12.409, E =       -56.1483537885
  N         6.3016057051        7.4957063858        6.6783547580
  H         5.7259636843        6.6660036680        6.6425659159
  H         5.7276727838        8.3322579555        6.6458086028
  H         6.7976728246        7.4607651597        5.6850996288
  C         7.5003184543        7.4999706817        7.5604329990
  H         7.3818962633        6.6150783711        8.1731975918
  H         7.3817379144        8.3850895485        8.1722179016
  C         8.8598266035        7.4994195242        6.6610375804
  O         8.5401861589        7.4477051102        5.4165085408
  O         9.9339836296        7.5037583308        7.3052573732
      10
 i =      325, time =       12.448, E =       -56.1459168183
  N         6.3017276483        7.4956479180        6.6787351858
  H         5.7254657131        6.6662214400        6.6442610911
  H         5.7272770755        8.3321064654        6.6472957851
  H         6.7957869248        7.4587958293        5.6866719503
  C         7.5003688991        7.4999740865        7.5608086987
  H         7.3812099583        6.6149025478        8.1710430981
  H         7.3810324393        8.3852677162        8.1701091876
  C         8.8598120127        7.4994077217        6.6609117875
  O         8.5390204751        7.4464168643        5.4166771881
  O         9.9350010878        7.5038655596        7.3056149310
      10
 i =      326, time =       12.486, E =       -56.1435622949
  N         6.3018530287        7.4955891626        6.6791096116
  H         5.7248944800        6.6663542874        6.6459541701
  H         5.7268114843        8.3320311605        6.6487637423
  H         6.7939127501        7.4567488796        5.6882976763
  C         7.5004169175        7.4999737041        7.5611849706
  H         7.3806202107        6.6147897177        8.1689784150
  H         7.3804054432        8.3853894912        8.1681027796
  C         8.8597956527        7.4993946984        6.6607886236
  O         8.5378355982        7.4451135322        5.4168278790
  O         9.9360036631        7.5039786450        7.3059490539
      10
 i =      327, time =       12.524, E =       -56.1410904922
  N         6.3019812253        7.4955304024        6.6794794349
  H         5.7242529620        6.6664095847        6.6476359068
  H         5.7262671848        8.3320425161        6.6502142881
  H         6.7920669445        7.4546198121        5.6899754945
  C         7.5004659460        7.4999769358        7.5615607578
  H         7.3801132525        6.6147390317        8.1670057201
  H         7.3798763820        8.3854410277        8.1661748318
  C         8.8597802701        7.4993822661        6.6606682198
  O         8.5366325613        7.4437888879        5.4169601218
  O         9.9369939708        7.5040919567        7.3062573673
      10
 i =      328, time =       12.562, E =       -56.1387318134
  N         6.3021123273        7.4954708809        6.6798428490
  H         5.7235397400        6.6663786892        6.6493054269
  H         5.7256570542        8.3321323009        6.6516349231
  H         6.7902444554        7.4524155772        5.6916993992
  C         7.5005123342        7.4999765655        7.5619375712
  H         7.3797014517        6.6147539719        8.1651234670
  H         7.3794263017        8.3854365516        8.1643538626
  C         8.8597642093        7.4993683777        6.6605492662
  O         8.5354118298        7.4424506459        5.4170751261
  O         9.9379662476        7.5042118857        7.3065430929
      10
 i =      329, time =       12.601, E =       -56.1365054983
  N         6.3022466700        7.4954119538        6.6802021507
  H         5.7227563036        6.6662690570        6.6509531444
  H         5.7249659400        8.3323061818        6.6530288331
  H         6.7884620756        7.4501324327        5.6934663410
  C         7.5005604149        7.4999800469        7.5623125569
  H         7.3793745464        6.6148312848        8.1633387782
  H         7.3790737902        8.3853600447        8.1626118813
  C         8.8597489693        7.4993552970        6.6604344502
  O         8.5341747274        7.4410924050        5.4171711215
  O         9.9389252390        7.5043318678        7.3068023151
      10
 i =      330, time =       12.639, E =       -56.1344971734
  N         6.3023835394        7.4953517928        6.6805554723
  H         5.7219061977        6.6660733620        6.6525770969
  H         5.7242153447        8.3325605850        6.6543853723
  H         6.7867144396        7.4477806336        5.6952660372
  C         7.5006054233        7.4999797240        7.5626892442
  H         7.3791421336        6.6149735894        8.1616438289
  H         7.3788008530        8.3852281753        8.1609789082
  C         8.8597329763        7.4993405364        6.6603198332
  O         8.5329220085        7.4397221929        5.4172502059
  O         9.9398640875        7.5044588486        7.3070390958
      10
 i =      331, time =       12.677, E =       -56.1328596562
  N         6.3025230542        7.4952924850        6.6809042752
  H         5.7209908555        6.6658006557        6.6541712832
  H         5.7233860084        8.3328981711        6.6557060043
  H         6.7850163907        7.4453560755        5.6971032703
  C         7.5006527967        7.4999835511        7.5630645738
  H         7.3789942965        6.6151732530        8.1600475844
  H         7.3786230867        8.3850276349        8.1594237070
  C         8.8597183175        7.4993265440        6.6602098379
  O         8.5316552263        7.4383337964        5.4173099216
  O         9.9407887662        7.5045861511        7.3072493269
      10
 i =      332, time =       12.716, E =       -56.1315759829
  N         6.3026654219        7.4952320441        6.6812480329
  H         5.7200113958        6.6654434909        6.6557315193
  H         5.7224996295        8.3333144713        6.6569828724
  H         6.7833638364        7.4428720053        5.6989575650
  C         7.5006969476        7.4999834895        7.5634411007
  H         7.3789407281        6.6154398078        8.1585388149
  H         7.3785263958        8.3847723508        8.1579787798
  C         8.8597036534        7.4993110338        6.6601006630
  O         8.5303746265        7.4369354617        5.4173525761
  O         9.9416919015        7.5047206685        7.3074370102
      10
 i =      333, time =       12.754, E =       -56.1306790306
  N         6.3028100204        7.4951720555        6.6815870836
  H         5.7189736899        6.6650116752        6.6572513879
  H         5.7215395026        8.3338128262        6.6582132180
  H         6.7817699199        7.4403254519        5.7008384896
  C         7.5007436857        7.4999871066        7.5638155838
  H         7.3789750523        6.6157634293        8.1571308736
  H         7.3785249535        8.3844464512        8.1566081140
  C         8.8596900333        7.4992961984        6.6599957274
  O         8.5290827695        7.4355211142        5.4173763948
  O         9.9425792310        7.5048558607        7.3075982769
      10
 i =      334, time =       12.792, E =       -56.1301766501
  N         6.3029574068        7.4951115292        6.6819209695
  H         5.7178778439        6.6644969920        6.6587323341
  H         5.7205265726        8.3343865369        6.6593964804
  H         6.7802306912        7.4377309677        5.7027248832
  C         7.5007884218        7.4999875657        7.5641916779
  H         7.3791012663        6.6161521055        8.1558055077
  H         7.3786045844        8.3840686765        8.1553485548
  C         8.8596781882        7.4992799156        6.6598917652
  O         8.5277789949        7.4340989449        5.4173832796
  O         9.9434443603        7.5049986808        7.3077368331
      10
 i =      335, time =       12.831, E =       -56.1300594182
  N         6.3031064282        7.4950509077        6.6822507361
  H         5.7167274736        6.6639114147        6.6601624443
  H         5.7194471649        8.3350388043        6.6605246361
  H         6.7787573017        7.4350879994        5.7046219410
  C         7.5008356279        7.4999909182        7.5645663024
  H         7.3793153780        6.6165922261        8.1545804053
  H         7.3787776820        8.3836248926        8.1541568266
  C         8.8596663934        7.4992639644        6.6597923730
  O         8.5264664092        7.4326630007        5.4173709569
  O         9.9442916566        7.5051425969        7.3078494658
      10
 i =      336, time =       12.869, E =       -56.1301281841
  N         6.3032577683        7.4949901349        6.6825749336
  H         5.7155296608        6.6632452531        6.6615472533
  H         5.7183204505        8.3357665673        6.6616016994
  H         6.7773490917        7.4324110030        5.7065113976
  C         7.5008821691        7.4999926033        7.5649422375
  H         7.3796213857        6.6170993333        8.1534355964
  H         7.3790355305        8.3831301533        8.1530793139
  C         8.8596571490        7.4992469962        6.6596927122
  O         8.5251441495        7.4312211823        5.4173421233
  O         9.9451164216        7.5052939869        7.3079386598
      10
 i =      337, time =       12.907, E =       -56.1304931537
  N         6.3034107676        7.4949293757        6.6828946624
  H         5.7142798072        6.6625122061        6.6628740141
  H         5.7171330874        8.3365656799        6.6626155685
  H         6.7760103980        7.4297017383        5.7084004999
  C         7.5009307420        7.4999958260        7.5653157427
  H         7.3800156576        6.6176543119        8.1523879859
  H         7.3793830229        8.3825699148        8.1520638054
  C         8.8596483574        7.4992302737        6.6595981728
  O         8.5238155714        7.4297679835        5.4172940935
  O         9.9459211374        7.5054470261        7.3080023329
      10
 i =      338, time =       12.945, E =       -56.1309247182
  N         6.3035668786        7.4948684876        6.6832098901
  H         5.7129916680        6.6617010385        6.6641509257
  H         5.7159047179        8.3374409123        6.6635770752
  H         6.7747463814        7.4269743675        5.7102667081
  C         7.5009801819        7.4999983933        7.5656912867
  H         7.3805008834        6.6182744792        8.1514182971
  H         7.3798180823        8.3819638468        8.1511625559
  C         8.8596419440        7.4992130656        6.6595036861
  O         8.5224797749        7.4283110221        5.4172300132
  O         9.9467036245        7.5056072282        7.3080419853
      10
 i =      339, time =       12.984, E =       -56.1316141690
  N         6.3037229583        7.4948077836        6.6835204896
  H         5.7116634852        6.6608275316        6.6653616744
  H         5.7146283912        8.3383792376        6.6644681835
  H         6.7735554159        7.4242331086        5.7121208327
  C         7.5010304386        7.5000016068        7.5660641438
  H         7.3810756337        6.6189347156        8.1505452544
  H         7.3803411189        8.3812991612        8.1503202201
  C         8.8596368045        7.4991955429        6.6594132516
  O         8.5211401589        7.4268455449        5.4171474182
  O         9.9474645295        7.5057700520        7.3080566477
      10
 i =      340, time =       13.022, E =       -56.1322473197
  N         6.3038827815        7.4947472965        6.6838271375
  H         5.7102998388        6.6598818540        6.6665220541
  H         5.7133139928        8.3393896188        6.6653035900
  H         6.7724461713        7.4214906207        5.7139410517
  C         7.5010826034        7.5000046973        7.5664383150
  H         7.3817399852        6.6196617192        8.1497458910
  H         7.3809536248        8.3805885690        8.1495901750
  C         8.8596336993        7.4991778403        6.6593243265
  O         8.5197958723        7.4253784846        5.4170487479
  O         9.9482026630        7.5059396005        7.3080461768
      10
 i =      341, time =       13.060, E =       -56.1327252466
  N         6.3040424164        7.4946867853        6.6841297106
  H         5.7089066457        6.6588750605        6.6676078477
  H         5.7119620377        8.3404575755        6.6660652571
  H         6.7714112368        7.4187529484        5.7157338853
  C         7.5011345413        7.5000076622        7.5668094887
  H         7.3824982884        6.6204253161        8.1490427267
  H         7.3816550940        8.3798207235        8.1489176499
  C         8.8596317794        7.4991590297        6.6592386672
  O         8.5184503388        7.4239058472        5.4169321867
  O         9.9489187111        7.5061131144        7.3080119685
      10
 i =      342, time =       13.099, E =       -56.1328169449
  N         6.3042049307        7.4946267203        6.6844277247
  H         5.7074893810        6.6578041273        6.6686446943
  H         5.7105823959        8.3415911135        6.6667687173
  H         6.7704675835        7.4160321657        5.7174834000
  C         7.5011899372        7.5000115295        7.5671817522
  H         7.3833423123        6.6212482386        8.1484122173
  H         7.3824454936        8.3790167928        8.1483557233
  C         8.8596319371        7.4991404645        6.6591550194
  O         8.5171025372        7.4224338513        5.4167988208
  O         9.9496119383        7.5062925665        7.3079513766
      10
 i =      343, time =       13.137, E =       -56.1324238719
  N         6.3043683177        7.4945662152        6.6847225289
  H         5.7060514016        6.6566786599        6.6696001820
  H         5.7091726089        8.3427751273        6.6673952570
  H         6.7695981092        7.4133352560        5.7191938829
  C         7.5012454411        7.5000142931        7.5675518522
  H         7.3842783195        6.6221008156        8.1478751546
  H         7.3833216592        8.3781596444        8.1478486282
  C         8.8596339811        7.4991204709        6.6590747216
  O         8.5157558219        7.4209592948        5.4166481629
  O         9.9502812823        7.5064773645        7.3078675670
      10
 i =      344, time =       13.175, E =       -56.1313624286
  N         6.3045332422        7.4945073667        6.6850127270
  H         5.7045994881        6.6554936487        6.6705054093
  H         5.7077472446        8.3440187366        6.6679606905
  H         6.7688264711        7.4106724824        5.7208498565
  C         7.5013037616        7.5000188805        7.5679206654
  H         7.3853043639        6.6230142140        8.1474101340
  H         7.3842942247        8.3772687263        8.1474548981
  C         8.8596374328        7.4991017828        6.6589960331
  O         8.5144090473        7.4194874392        5.4164805353
  O         9.9509291704        7.5066670584        7.3077568635
      10
 i =      345, time =       13.214, E =       -56.1295942579
  N         6.3046982536        7.4944475711        6.6852990552
  H         5.7031372749        6.6542635104        6.6713257289
  H         5.7063002821        8.3453027151        6.6684482684
  H         6.7681304027        7.4080513014        5.7224580461
  C         7.5013629479        7.5000214306        7.5682883689
  H         7.3864180266        6.6239461078        8.1470383171
  H         7.3853467078        8.3763311146        8.1471128325
  C         8.8596428653        7.4990811071        6.6589208541
  O         8.5130662023        7.4180159344        5.4162958630
  O         9.9515515278        7.5068635012        7.3076231712
      10
 i =      346, time =       13.252, E =       -56.1270996267
  N         6.3048646789        7.4943905876        6.6855817400
  H         5.7016726651        6.6529835003        6.6720955869
  H         5.7048505491        8.3466378973        6.6688716418
  H         6.7675356214        7.4054806847        5.7240046669
  C         7.5014254461        7.5000261136        7.5686546479
  H         7.3876206599        6.6249330199        8.1467357844
  H         7.3864960412        8.3753701130        8.1468830264
  C         8.8596495631        7.4990616352        6.6588478859
  O         8.5117256582        7.4165492697        5.4160947221
  O         9.9521527273        7.5070644897        7.3074620316
      10
 i =      347, time =       13.290, E =       -56.1238338430
  N         6.3050306725        7.4943325115        6.6858600455
  H         5.7002114366        6.6516654160        6.6727767494
  H         5.7033894950        8.3480035574        6.6692162299
  H         6.7670217134        7.4029662842        5.7254911115
  C         7.5014887649        7.5000283982        7.5690195070
  H         7.3889115512        6.6259313176        8.1465283294
  H         7.3877245210        8.3743666263        8.1467072201
  C         8.8596575347        7.4990396958        6.6587767932
  O         8.5103918887        7.4150859529        5.4158769698
  O         9.9527279417        7.5072734089        7.3072781433
      10
 i =      348, time =       13.328, E =       -56.1197302960
  N         6.3051975188        7.4942776742        6.6861349920
  H         5.6987559953        6.6503080577        6.6734069671
  H         5.7019361583        8.3494106831        6.6694954603
  H         6.7666081700        7.4005174819        5.7269125493
  C         7.5015549281        7.5000336988        7.5693822535
  H         7.3902902759        6.6269828480        8.1463870019
  H         7.3890494474        8.3733414260        8.1466391243
  C         8.8596668365        7.4990189277        6.6587088839
  O         8.5090631945        7.4136296745        5.4156429484
  O         9.9532814345        7.5074867543        7.3070662821
      10
 i =      349, time =       13.367, E =       -56.1150899107
  N         6.3053641525        7.4942218723        6.6864064765
  H         5.6973154122        6.6489217951        6.6739466408
  H         5.7004801706        8.3508384673        6.6696929003
  H         6.7662807844        7.3981345342        5.7282631034
  C         7.5016230650        7.5000353352        7.5697432663
  H         7.3917522506        6.6280384946        8.1463397355
  H         7.3904500210        8.3722830343        8.1466242298
  C         8.8596778550        7.4989959761        6.6586431250
  O         8.5077430461        7.4121797158        5.4153920595
  O         9.9538093822        7.5077084865        7.3068318390
      10
 i =      350, time =       13.405, E =       -56.1099379622
  N         6.3055304213        7.4941698960        6.6866739658
  H         5.6958938184        6.6475077670        6.6744358032
  H         5.6990476686        8.3522964999        6.6698277093
  H         6.7660535708        7.3958307165        5.7295423955
  C         7.5016930554        7.5000415451        7.5701022986
  H         7.3933009866        6.6291332208        8.1463631260
  H         7.3919446803        8.3712167916        8.1467218731
  C         8.8596895971        7.4989741721        6.6585795673
  O         8.5064310600        7.4107390564        5.4151257246
  O         9.9543149736        7.5079348090        7.3065695751
      10
 i =      351, time =       13.443, E =       -56.1046013001
  N         6.3056968304        7.4941160580        6.6869391628
  H         5.6944935078        6.6460732350        6.6748321380
  H         5.6976202187        8.3537663091        6.6698763304
  H         6.7659153188        7.3936016896        5.7307456811
  C         7.5017657809        7.5000434617        7.5704583941
  H         7.3949252150        6.6302295616        8.1464791662
  H         7.3935090286        8.3701171767        8.1468712620
  C         8.8597032531        7.4989503707        6.6585190813
  O         8.5051291594        7.4093070815        5.4148425250
  O         9.9547955215        7.5081700185        7.3062846032
      10
 i =      352, time =       13.482, E =       -56.0990148060
  N         6.3058617813        7.4940671958        6.6872003180
  H         5.6931241403        6.6446226807        6.6751782954
  H         5.6962275980        8.3552523432        6.6698628281
  H         6.7658768619        7.3914586342        5.7318717616
  C         7.5018384712        7.5000491422        7.5708122093
  H         7.3966376906        6.6313570965        8.1466660919
  H         7.3951675832        8.3690169783        8.1471331064
  C         8.8597166289        7.4989272261        6.6584604751
  O         8.5038382086        7.4078863189        5.4145438991
  O         9.9552532032        7.5084101531        7.3059720129
      10
 i =      353, time =       13.520, E =       -56.0934796361
  N         6.3060263174        7.4940158172        6.6874587500
  H         5.6917867121        6.6431635218        6.6754303455
  H         5.6948537105        8.3567418809        6.6697641478
  H         6.7659312032        7.3893985418        5.7329156018
  C         7.5019146861        7.5000521187        7.5711636937
  H         7.3984166492        6.6324744165        8.1469480047
  H         7.3968894230        8.3678969808        8.1474508747
  C         8.8597315193        7.4989022608        6.6584038843
  O         8.5025593999        7.4064765065        5.4142286582
  O         9.9556870724        7.5086595759        7.3056366215
      10
 i =      354, time =       13.558, E =       -56.0881289254
  N         6.3061891639        7.4939700627        6.6877143019
  H         5.6904925316        6.6417005887        6.6756319171
  H         5.6935205371        8.3582355223        6.6696013288
  H         6.7660845605        7.3874292427        5.7338791803
  C         7.5019901486        7.5000574291        7.5715133034
  H         7.4002762399        6.6336128198        8.1473026713
  H         7.3986960035        8.3667834378        8.1478824988
  C         8.8597463665        7.4988778230        6.6583501739
  O         8.5012938834        7.4050798350        5.4138987027
  O         9.9560967010        7.5089142737        7.3052732604
      10
 i =      355, time =       13.597, E =       -56.0829265723
  N         6.3063504223        7.4939216453        6.6879665491
  H         5.6892385545        6.6402399974        6.6757398188
  H         5.6922195089        8.3597219823        6.6693546585
  H         6.7663314577        7.3855482680        5.7347564693
  C         7.5020694866        7.5000610128        7.5718600470
  H         7.4021962595        6.6347362495        8.1477553869
  H         7.4005635377        8.3656580867        8.1483758055
  C         8.8597619339        7.4988520358        6.6582974201
  O         8.5000424398        7.4036964898        5.4135521551
  O         9.9564833912        7.5091783130        7.3048863286
      10
 i =      356, time =       13.635, E =       -56.0779985555
  N         6.3065091641        7.4938788898        6.6882156391
  H         5.6880369242        6.6387871634        6.6757949345
  H         5.6909651362        8.3611996919        6.6690444549
  H         6.7666731019        7.3837587247        5.7355508852
  C         7.5021470059        7.5000669795        7.5722051503
  H         7.4041907779        6.6358687828        8.1482835931
  H         7.4025064879        8.3645451472        8.1489808292
  C         8.8597772073        7.4988257794        6.6582477154
  O         8.4988062875        7.4023279055        5.4131921635
  O         9.9568459502        7.5094484512        7.3044719155
      10
 i =      357, time =       13.673, E =       -56.0734240084
  N         6.3066669316        7.4938332831        6.6884628807
  H         5.6868834845        6.6373486359        6.6757588637
  H         5.6897546661        8.3626595960        6.6686505675
  H         6.7671120694        7.3820620287        5.7362575429
  C         7.5022293080        7.5000712001        7.5725476721
  H         7.4062295733        6.6369799748        8.1489096953
  H         7.4045016465        8.3634335874        8.1496526370
  C         8.8597930400        7.4987984501        6.6582001196
  O         8.4975858218        7.4009750659        5.4128154151
  O         9.9571853056        7.5097280448        7.3040328873
      10
 i =      358, time =       13.711, E =       -56.0689679334
  N         6.3068214360        7.4937927645        6.6887053917
  H         5.6857911254        6.6359284631        6.6756677325
  H         5.6885974620        8.3641014815        6.6681937082
  H         6.7676412565        7.3804539998        5.7368762032
  C         7.5023084869        7.5000772054        7.5728880090
  H         7.4083354873        6.6380833235        8.1496188900
  H         7.4065612147        8.3623415617        8.1504410359
  C         8.8598088540        7.4987699957        6.6581542047
  O         8.4963823309        7.3996377835        5.4124266310
  O         9.9575009494        7.5100149309        7.3035674759
      10
 i =      359, time =       13.750, E =       -56.0646663553
  N         6.3069748269        7.4937488194        6.6889466334
  H         5.6847530790        6.6345336868        6.6754867751
  H         5.6874941538        8.3655117267        6.6676555962
  H         6.7682696155        7.3789419651        5.7374085404
  C         7.5023916750        7.5000828396        7.5732256712
  H         7.4104727821        6.6391647318        8.1504262245
  H         7.4086674764        8.3612563426        8.1512965190
  C         8.8598250248        7.4987412589        6.6581108496
  O         8.4951962007        7.3983183037        5.4120218115
  O         9.9577934032        7.5103106833        7.3030763650
      10
 i =      360, time =       13.788, E =       -56.0601434140
  N         6.3071257079        7.4937091864        6.6891832241
  H         5.6837787159        6.6331690022        6.6752496946
  H         5.6864461688        8.3668957333        6.6670534410
  H         6.7689866598        7.3775144245        5.7378453651
  C         7.5024720792        7.5000869975        7.5735614119
  H         7.4126668472        6.6402269884        8.1513212053
  H         7.4108220290        8.3601966376        8.1522706694
  C         8.8598409937        7.4987112459        6.6580694754
  O         8.4940288475        7.3970152341        5.4116049279
  O         9.9580623152        7.5106145807        7.3025597488
      10
 i =      361, time =       13.826, E =       -56.0556793276
  N         6.3072736674        7.4936668734        6.6894172475
  H         5.6828724099        6.6318390843        6.6749238555
  H         5.6854657572        8.3682375257        6.6663744493
  H         6.7698023006        7.3761856839        5.7381976780
  C         7.5025557525        7.5000949700        7.5738933804
  H         7.4148780742        6.6412598478        8.1523161442
  H         7.4130132242        8.3591615588        8.1533209964
  C         8.8598573722        7.4986811791        6.6580285105
  O         8.4928798014        7.3957322189        5.4111727401
  O         9.9583087177        7.5109270014        7.3020167624
      10
 i =      362, time =       13.865, E =       -56.0506669382
  N         6.3074190831        7.4936283439        6.6896456586
  H         5.6820312160        6.6305510563        6.6745406635
  H         5.6845411007        8.3695413477        6.6656333660
  H         6.7707045800        7.3749352039        5.7384530780
  C         7.5026369153        7.5000980926        7.5742258056
  H         7.4171307056        6.6422599617        8.1534045881
  H         7.4152353663        8.3581548295        8.1544876798
  C         8.8598725796        7.4986493001        6.6579909237
  O         8.4917517287        7.3944664413        5.4107288090
  O         9.9585310071        7.5112485007        7.3014477412
      10
 i =      363, time =       13.903, E =       -56.0456265606
  N         6.3075617673        7.4935870559        6.6898717687
  H         5.6812627397        6.6293068735        6.6740718044
  H         5.6836917351        8.3707951162        6.6648171416
  H         6.7717007848        7.3737870144        5.7386233817
  C         7.5027203844        7.5001065584        7.5745526216
  H         7.4193884886        6.6432324558        8.1545929017
  H         7.4174861976        8.3571781922        8.1557351141
  C         8.8598893128        7.4986172742        6.6579533617
  O         8.4906425937        7.3932221698        5.4102699859
  O         9.9587312428        7.5115791579        7.3008530518
      10
 i =      364, time =       13.941, E =       -56.0403339729
  N         6.3077007775        7.4935485548        6.6900894221
  H         5.6805660352        6.6281138019        6.6735448397
  H         5.6829034415        8.3719996727        6.6639436427
  H         6.7727821857        7.3727095925        5.7386957704
  C         7.5028019101        7.5001103043        7.5748797519
  H         7.4216730568        6.6441554047        8.1558815081
  H         7.4197478215        8.3562390381        8.1571050825
  C         8.8599038866        7.4985834899        6.6579187925
  O         8.4895558620        7.3919955515        5.4097998525
  O         9.9589078310        7.5119192918        7.3002317355
      10
 i =      365, time =       13.980, E =       -56.0350229338
  N         6.3078374610        7.4935080626        6.6903055503
  H         5.6799452396        6.6269765138        6.6729356752
  H         5.6821970116        8.3731445135        6.6629992579
  H         6.7739536009        7.3717349826        5.7386848446
  C         7.5028853968        7.5001192538        7.5752030049
  H         7.4239421594        6.6450462328        8.1572694416
  H         7.4220233955        8.3553366354        8.1585538572
  C         8.8599197961        7.4985494487        6.6578847366
  O         8.4884893063        7.3907923063        5.4093152048
  O         9.9590617583        7.5122693984        7.2995857330
      10
 i =      366, time =       14.018, E =       -56.0297092460
  N         6.3079705708        7.4934682845        6.6905121130
  H         5.6793986265        6.6258966840        6.6722666635
  H         5.6815568513        8.3742324775        6.6619986611
  H         6.7752069821        7.3708254878        5.7385714011
  C         7.5029671703        7.5001227820        7.5755246868
  H         7.4262280347        6.6458804657        8.1587632723
  H         7.4242955682        8.3544780404        8.1601292358
  C         8.8599346247        7.4985137010        6.6578526674
  O         8.4874457663        7.3896067781        5.4088205481
  O         9.9591931583        7.5126290389        7.2989131271
      10
 i =      367, time =       14.056, E =       -56.0249428717
  N         6.3081011140        7.4934279868        6.6907163647
  H         5.6789327230        6.6248791394        6.6715186535
  H         5.6810010231        8.3752528542        6.6609338359
  H         6.7765461645        7.3700177154        5.7383767352
  C         7.5030496858        7.5001337231        7.5758428161
  H         7.4284837579        6.6466800319        8.1603556292
  H         7.4265677218        8.3536612521        8.1617869374
  C         8.8599495150        7.4984778365        6.6578212854
  O         8.4864234971        7.3884460706        5.4083115559
  O         9.9593009307        7.5129994219        7.2982159203
      10
 i =      368, time =       14.094, E =       -56.0205624873
  N         6.3082293492        7.4933867304        6.6909111594
  H         5.6785391971        6.6239272901        6.6707123469
  H         5.6805132891        8.3762103456        6.6598163390
  H         6.7779631747        7.3692707316        5.7380784994
  C         7.5031321534        7.5001367225        7.5761591540
  H         7.4307371416        6.6474165664        8.1620571129
  H         7.4288174667        8.3528937315        8.1635716707
  C         8.8599642117        7.4984400551        6.6577919284
  O         8.4854252679        7.3873034176        5.4077934724
  O         9.9593868950        7.5133795517        7.2974924446
      10
 i =      369, time =       14.133, E =       -56.0167972858
  N         6.3083549108        7.4933463999        6.6911027962
  H         5.6782330833        6.6230413654        6.6698294151
  H         5.6801148877        8.3770958291        6.6586393201
  H         6.7794580141        7.3686246682        5.7376985328
  C         7.5032140212        7.5001486596        7.5764714054
  H         7.4329496339        6.6481099622        8.1638597018
  H         7.4310517912        8.3521793735        8.1654426005
  C         8.8599794161        7.4984018800        6.6577630450
  O         8.4844484229        7.3861863374        5.4072612875
  O         9.9594488069        7.5137712256        7.2967446762
      10
 i =      370, time =       14.171, E =       -56.0137134911
  N         6.3084770981        7.4933041920        6.6912834681
  H         5.6779957789        6.6222271078        6.6688896646
  H         5.6797861548        8.3779109267        6.6574182663
  H         6.7810274442        7.3680344479        5.7372179123
  C         7.5032959839        7.5001532812        7.5767822592
  H         7.4351436728        6.6487370584        8.1657722399
  H         7.4332512990        8.3515133544        8.1674378019
  C         8.8599933313        7.4983620038        6.6577357353
  O         8.4834966472        7.3850876680        5.4067203115
  O         9.9594887715        7.5141729378        7.2959705954
      10
 i =      371, time =       14.209, E =       -56.0115491170
  N         6.3085982111        7.4932633694        6.6914618746
  H         5.6778449454        6.6214804455        6.6678763577
  H         5.6795459873        8.3786522985        6.6561385840
  H         6.7826622587        7.3675434742        5.7366560237
  C         7.5033773376        7.5001643972        7.5770887550
  H         7.4372853640        6.6493222196        8.1677844437
  H         7.4354207055        8.3509029921        8.1695212385
  C         8.8600083086        7.4983220068        6.6577089280
  O         8.4825662380        7.3840144983        5.4061661324
  O         9.9595057619        7.5145869866        7.2951734450
      10
 i =      372, time =       14.248, E =       -56.0102913986
  N         6.3087148533        7.4932197769        6.6916274670
  H         5.6777638793        6.6208089728        6.6668108910
  H         5.6793821526        8.3793133543        6.6548265440
  H         6.7843669478        7.3671078351        5.7359948680
  C         7.5034596511        7.5001714690        7.5773931852
  H         7.4393953216        6.6498336033        8.1699076601
  H         7.4375458818        8.3503494054        8.1717260676
  C         8.8600217710        7.4982807160        6.6576825549
  O         8.4816613001        7.3829600488        5.4056032625
  O         9.9595005071        7.5150110883        7.2943496217
      10
 i =      373, time =       14.286, E =       -56.0097196143
  N         6.3088314259        7.4931781144        6.6917904210
  H         5.6777713963        6.6202095945        6.6656741405
  H         5.6793063785        8.3798997604        6.6534619362
  H         6.7861240606        7.3667676769        5.7352535343
  C         7.5035414013        7.5001823027        7.5776951975
  H         7.4414387216        6.6502974397        8.1721269690
  H         7.4396244700        8.3498549096        8.1740164315
  C         8.8600357331        7.4982383514        6.6576568653
  O         8.4807781159        7.3819312009        5.4050285799
  O         9.9594726752        7.5154482991        7.2935039200
      10
 i =      374, time =       14.324, E =       -56.0100293452
  N         6.3089435096        7.4931328847        6.6919414138
  H         5.6778464567        6.6196856426        6.6644876105
  H         5.6793064132        8.3804032764        6.6520707948
  H         6.7879411195        7.3664847211        5.7344182680
  C         7.5036241604        7.5001899830        7.5779935048
  H         7.4434410041        6.6506918444        8.1744530361
  H         7.4416550948        8.3494165537        8.1764195789
  C         8.8600492375        7.4981951839        6.6576314359
  O         8.4799205086        7.3809210508        5.4044455450
  O         9.9594232893        7.5158955215        7.2926317998
      10
 i =      375, time =       14.363, E =       -56.0109511079
  N         6.3090562808        7.4930895687        6.6920898052
  H         5.6780120696        6.6192401213        6.6632358535
  H         5.6793932428        8.3808296183        6.6506374132
  H         6.7897998781        7.3662934517        5.7335022443
  C         7.5037061812        7.5002014196        7.5782892881
  H         7.4453687103        6.6510325180        8.1768686200
  H         7.4436240097        8.3490420192        8.1789075876
  C         8.8600631146        7.4981503142        6.6576068859
  O         8.4790841571        7.3799360001        5.4038525411
  O         9.9593501961        7.5163568783        7.2917383075
      10
 i =      376, time =       14.401, E =       -56.0122173412
  N         6.3091638009        7.4930423052        6.6922269533
  H         5.6782428629        6.6188698097        6.6619362842
  H         5.6795577905        8.3811711187        6.6491854925
  H         6.7917052429        7.3661622227        5.7325026738
  C         7.5037900235        7.5002101204        7.5785824862
  H         7.4472413744        6.6513040200        8.1793851397
  H         7.4455397810        8.3487247908        8.1814922709
  C         8.8600755275        7.4981057051        6.6575821161
  O         8.4782743349        7.3789695167        5.4032516704
  O         9.9592570172        7.5168281445        7.2908195990
      10
 i =      377, time =       14.439, E =       -56.0129890609
  N         6.3092732401        7.4929972946        6.6923632508
  H         5.6785648317        6.6185780016        6.6605768797
  H         5.6798056726        8.3814330208        6.6476993574
  H         6.7936390321        7.3661183470        5.7314216278
  C         7.5038734895        7.5002192438        7.5788722276
  H         7.4490340590        6.6515168955        8.1819840766
  H         7.4473772729        8.3484767832        8.1841578132
  C         8.8600888420        7.4980591612        6.6575583909
  O         8.4774848694        7.3780272757        5.4026426817
  O         9.9591394189        7.5173146888        7.2898800529
      10
 i =      378, time =       14.477, E =       -56.0133599287
  N         6.3093752046        7.4929487554        6.6924896434
  H         5.6789473923        6.6183619366        6.6591775812
  H         5.6801362369        8.3816079581        6.6462047539
  H         6.7956079567        7.3661385967        5.7302653790
  C         7.5039575392        7.5002308663        7.5791585156
  H         7.4507677154        6.6516657520        8.1846701797
  H         7.4491619107        8.3482805023        8.1869001667
  C         8.8600998066        7.4980137397        6.6575335067
  O         8.4767221049        7.3771034552        5.4020266516
  O         9.9590025585        7.5178114094        7.2889164532
      10
 i =      379, time =       14.516, E =       -56.0119325592
  N         6.3094808315        7.4929018970        6.6926145874
  H         5.6794198793        6.6182253820        6.6577207555
  H         5.6805418623        8.3817011653        6.6446848013
  H         6.7975900955        7.3662413566        5.7290309195
  C         7.5040424590        7.5002377027        7.5794418947
  H         7.4524144469        6.6517559514        8.1874264154
  H         7.4508562414        8.3481562123        8.1897144465
  C         8.8601107901        7.4979647621        6.6575096890
  O         8.4759801686        7.3762034264        5.4014042981
  O         9.9588412968        7.5183246197        7.2879329416
      10
 i =      380, time =       14.554, E =       -56.0087036139
  N         6.3095774078        7.4928519994        6.6927331281
  H         5.6799515100        6.6181646609        6.6562345968
  H         5.6810363077        8.3817106859        6.6431649539
  H         6.7995926802        7.3664142377        5.7277261007
  C         7.5041284385        7.5002505778        7.5797217737
  H         7.4539979478        6.6517801317        8.1902544220
  H         7.4524957557        8.3480881198        8.1925860525
  C         8.8601212922        7.4979179884        6.6574843046
  O         8.4752643773        7.3753213981        5.4007755378
  O         9.9586603138        7.5188488373        7.2869264662
      10
 i =      381, time =       14.592, E =       -56.0021165159
  N         6.3096769251        7.4928022613        6.6928479377
  H         5.6805751296        6.6181860874        6.6546953381
  H         5.6815999119        8.3816353396        6.6416330463
  H         6.8015967827        7.3666668468        5.7263491166
  C         7.5042155915        7.5002583366        7.5799991176
  H         7.4554908911        6.6517430052        8.1931380365
  H         7.4540353446        8.3480918406        8.1955171890
  C         8.8601299413        7.4978663275        6.6574595671
  O         8.4745695924        7.3744627340        5.4001424759
  O         9.9584556411        7.5193897894        7.2859015398
      10
 i =      382, time =       14.631, E =       -55.9924073303
  N         6.3097679598        7.4927508388        6.6929593719
  H         5.6812520441        6.6182829253        6.6531372802
  H         5.6822504831        8.3814797148        6.6401082496
  H         6.8036033329        7.3669940400        5.7249136963
  C         7.5043039434        7.5002711545        7.5802738794
  H         7.4569190477        6.6516495547        8.1960732199
  H         7.4555214450        8.3481486752        8.1984842322
  C         8.8601387434        7.4978189111        6.6574332866
  O         8.4739012972        7.3736215167        5.3995025229
  O         9.9582307967        7.5199424558        7.2848544265
      10
 i =      383, time =       14.669, E =       -55.9781811569
  N         6.3098617648        7.4926979688        6.6930685680
  H         5.6820200524        6.6184587678        6.6515316902
  H         5.6829650459        8.3812376097        6.6385831207
  H         6.8056002169        7.3673980883        5.7234039878
  C         7.5043931502        7.5002794928        7.5805450072
  H         7.4582577898        6.6514904712        8.1990473273
  H         7.4569029803        8.3482753842        8.2014916555
  C         8.8601459966        7.4977655628        6.6574070210
  O         8.4732530822        7.3728029922        5.3988606011
  O         9.9579824641        7.5205122180        7.2837904342
      10
 i =      384, time =       14.707, E =       -55.9592620183
  N         6.3099475295        7.4926450757        6.6931746130
  H         5.6828385317        6.6187121250        6.6499217922
  H         5.6837678801        8.3809192002        6.6370758619
  H         6.8075845712        7.3678835784        5.7218505130
  C         7.5044839137        7.5002941288        7.5808149573
  H         7.4595275687        6.6512781320        8.2020513295
  H         7.4582264124        8.3484600777        8.2045168515
  C         8.8601520039        7.4977177192        6.6573796379
  O         8.4726325160        7.3720018476        5.3982125045
  O         9.9577140701        7.5210943431        7.2827053864
      10
 i =      385, time =       14.746, E =       -55.9341294586
  N         6.3100359952        7.4925895634        6.6932801077
  H         5.6837408249        6.6190420015        6.6482694567
  H         5.6846248031        8.3805154153        6.6355771991
  H         6.8095469217        7.3684411660        5.7202269003
  C         7.5045756718        7.5003011077        7.5810807469
  H         7.4607076251        6.6510011121        8.2050772686
  H         7.4594447883        8.3487083051        8.2075578116
  C         8.8601573099        7.4976629729        6.6573528246
  O         8.4720319461        7.3712230021        5.3975636733
  O         9.9574224664        7.5216946700        7.2816049531
      10
 i =      386, time =       14.784, E =       -55.9029137972
  N         6.3101167720        7.4925348882        6.6933843687
  H         5.6846899852        6.6194443776        6.6466275781
  H         5.6855725835        8.3800390490        6.6341043267
  H         6.8114852880        7.3690875827        5.7185683305
  C         7.5046672278        7.5003185425        7.5813453756
  H         7.4618198970        6.6506790641        8.2081067525
  H         7.4606043105        8.3490146629        8.2106000984
  C         8.8601611577        7.4976148215        6.6573240991
  O         8.4714586133        7.3704613426        5.3969100147
  O         9.9571108620        7.5223076587        7.2804859065
      10
 i =      387, time =       14.822, E =       -55.8649844930
  N         6.3101989314        7.4924756178        6.6934864506
  H         5.6857145779        6.6199224127        6.6449502824
  H         5.6865626973        8.3794762909        6.6326549627
  H         6.8133910961        7.3697997551        5.7168496045
  C         7.5047608251        7.5003261057        7.5816061216
  H         7.4628410053        6.6502903434        8.2111387427
  H         7.4616579395        8.3493793089        8.2136295541
  C         8.8601630446        7.4975585223        6.6572963535
  O         8.4709058574        7.3697218073        5.3962566225
  O         9.9567762686        7.5229398474        7.2793512259
      10
 i =      388, time =       14.860, E =       -55.8208042415
  N         6.3102744689        7.4924176737        6.6935883034
  H         5.6867866945        6.6204697202        6.6432967601
  H         5.6876449092        8.3788504326        6.6312357437
  H         6.8152575436        7.3706095624        5.7151027039
  C         7.5048541536        7.5003435508        7.5818671117
  H         7.4637926451        6.6498611523        8.2141534011
  H         7.4626487263        8.3498060032        8.2166462706
  C         8.8601651855        7.4975100737        6.6572664777
  O         8.4703796470        7.3689990695        5.3955987540
  O         9.9564215680        7.5235849635        7.2782017409
      10
 i =      389, time =       14.899, E =       -55.7710083204
  N         6.3103506832        7.4923537302        6.6936869031
  H         5.6879240215        6.6210882612        6.6416182166
  H         5.6887578239        8.3781374272        6.6298528002
  H         6.8170850456        7.3714810959        5.7133057233
  C         7.5049488507        7.5003540070        7.5821231106
  H         7.4646550236        6.6493671855        8.2171519982
  H         7.4635401677        8.3502784866        8.2196258466
  C         8.8601641243        7.4974528397        6.6572368172
  O         8.4698738940        7.3682978465        5.3949426429
  O         9.9560449850        7.5242499233        7.2770363702
      10
 i =      390, time =       14.937, E =       -55.7151746746
  N         6.3104205454        7.4922925044        6.6937847087
  H         5.6891021311        6.6217735474        6.6399737417
  H         5.6899560851        8.3773674100        6.6285079000
  H         6.8188602212        7.3724564481        5.7114924273
  C         7.5050429120        7.5003699756        7.5823813562
  H         7.4654476037        6.6488423943        8.2201086325
  H         7.4643671833        8.3508100238        8.2225735893
  C         8.8601638394        7.4974039687        6.6572054724
  O         8.4693950467        7.3676130625        5.3942820565
  O         9.9556478022        7.5249286654        7.2758599538
      10
 i =      391, time =       14.975, E =       -55.6551012790
  N         6.3104913697        7.4922237076        6.6938792195
  H         5.6903348064        6.6225196793        6.6383161442
  H         5.6911761295        8.3765148046        6.6272083017
  H         6.8205876558        7.3734901451        5.7096377066
  C         7.5051386350        7.5003808189        7.5826339012
  H         7.4661487982        6.6482485090        8.2230413187
  H         7.4650992138        8.3513828967        8.2254655443
  C         8.8601602335        7.4973468532        6.6571740040
  O         8.4689358599        7.3669484927        5.3936238530
  O         9.9552299257        7.5256281183        7.2746685531
      10
 i =      392, time =       15.014, E =       -55.5904786244
  N         6.3105575171        7.4921581961        6.6939727088
  H         5.6916007849        6.6233291590        6.6367045112
  H         5.6924745331        8.3756111569        6.6259544330
  H         6.8222552118        7.3746333222        5.7077777817
  C         7.5052335179        7.5003972399        7.5828905367
  H         7.4667790212        6.6476306768        8.2259072528
  H         7.4657624541        8.3520124072        8.2283146657
  C         8.8601574076        7.4972972663        6.6571404703
  O         8.4685036689        7.3663011319        5.3929625315
  O         9.9547913479        7.5263420489        7.2734696985
      10
 i =      393, time =       15.052, E =       -55.5229426886
  N         6.3106236795        7.4920849179        6.6940620559
  H         5.6929079137        6.6241910143        6.6350888687
  H         5.6937825538        8.3746326565        6.6247545740
  H         6.8238655778        7.3758304181        5.7058928011
  C         7.5053296150        7.5004079596        7.5831406745
  H         7.4673173238        6.6469498387        8.2287421691
  H         7.4663392944        8.3526771172        8.2310897613
  C         8.8601511923        7.4972406349        6.6571071150
  O         8.4680911212        7.3656724644        5.3923037774
  O         9.9543339863        7.5270772854        7.2722576167
      10
 i =      394, time =       15.090, E =       -55.4524258655
  N         6.3106879571        7.4920142125        6.6941507276
  H         5.6942409364        6.6251094116        6.6335315581
  H         5.6951598280        8.3736104006        6.6236060418
  H         6.8254090825        7.3771456738        5.7040123475
  C         7.5054243196        7.5004240775        7.5833955747
  H         7.4677889019        6.6462518586        8.2314935960
  H         7.4668423923        8.3533918044        8.2338137875
  C         8.8601463698        7.4971903205        6.6570706279
  O         8.4677041659        7.3650616082        5.3916432816
  O         9.9538555723        7.5278274304        7.2710410120
      10
 i =      395, time =       15.129, E =       -55.3823158718
  N         6.3107518050        7.4919364079        6.6942333341
  H         5.6956059453        6.6260731059        6.6319817352
  H         5.6965378068        8.3725221482        6.6225187495
  H         6.8268877770        7.3785091304        5.7021233246
  C         7.5055190976        7.5004364740        7.5836438108
  H         7.4681654821        6.6454941786        8.2342065284
  H         7.4672643542        8.3541391528        8.2364539788
  C         8.8601375721        7.4971337978        6.6570343787
  O         8.4673368349        7.3644671943        5.3909862683
  O         9.9533595972        7.5285996344        7.2698132380
      10
 i =      396, time =       15.167, E =       -55.3114757173
  N         6.3108136897        7.4918600120        6.6943136697
  H         5.6969871332        6.6270846347        6.6304990351
  H         5.6979732297        8.3713996208        6.6214894356
  H         6.8282949933        7.3799973356        5.7002526314
  C         7.5056131092        7.5004508983        7.5838970860
  H         7.4684784328        6.6447261618        8.2368235062
  H         7.4676082845        8.3549327599        8.2390409476
  C         8.8601304165        7.4970829938        6.6569953090
  O         8.4669940510        7.3638903570        5.3903283654
  O         9.9528427170        7.5293868949        7.2685839254
      10
 i =      397, time =       15.205, E =       -55.2432097172
  N         6.3108758680        7.4917769351        6.6943874473
  H         5.6983842274        6.6281282742        6.6290349262
  H         5.6993975060        8.3702233294        6.6205229045
  H         6.8296314356        7.3815286621        5.6983884617
  C         7.5057060908        7.5004656013        7.5841438311
  H         7.4686955691        6.6439037498        8.2393988953
  H         7.4678767930        8.3557492893        8.2415382176
  C         8.8601193759        7.4970275038        6.6569552226
  O         8.4666700410        7.3633279138        5.3896749150
  O         9.9523089872        7.5301964611        7.2673454791
      10
 i =      398, time =       15.243, E =       -55.1759144463
  N         6.3109369871        7.4916943572        6.6944573120
  H         5.6997856972        6.6292066964        6.6276441147
  H         5.7008665696        8.3690249531        6.6196216622
  H         6.8308962856        7.3831915319        5.6965541479
  C         7.5058000974        7.5004796758        7.5843955625
  H         7.4688504496        6.6430796107        8.2418671291
  H         7.4680669800        8.3566069612        8.2439840509
  C         8.8601089385        7.4969761561        6.6569120825
  O         8.4663699221        7.3627830657        5.3890215491
  O         9.9517556706        7.5310208348        7.2661092823
      10
 i =      399, time =       15.282, E =       -55.1123992010
  N         6.3109976970        7.4916062684        6.6945201236
  H         5.7011907172        6.6303070132        6.6262819566
  H         5.7023129724        8.3677855888        6.6187864833
  H         6.8320816699        7.3848900359        5.6947419553
  C         7.5058924122        7.5004958120        7.5846427832
  H         7.4689036920        6.6421980622        8.2443053201
  H         7.4681821927        8.3574874716        8.2463434729
  C         8.8600940825        7.4969225714        6.6568680334
  O         8.4660889722        7.3622503747        5.3883727413
  O         9.9511861790        7.5318677970        7.2648656007
      10
 i =      400, time =       15.320, E =       -55.0509725895
  N         6.3110603349        7.4915169154        6.6945797801
  H         5.7025862373        6.6314294899        6.6250015181
  H         5.7037936219        8.3665360944        6.6180199990
  H         6.8331962806        7.3867279846        5.6929688327
  C         7.5059867981        7.5005110871        7.5848933842
  H         7.4688997369        6.6413254778        8.2466219817
  H         7.4682148051        8.3583958394        8.2486519783
  C         8.8600799729        7.4968710530        6.6568198827
  O         8.4658304156        7.3617359958        5.3877255497
  O         9.9505986065        7.5327298409        7.2636277061
      10
 i =      401, time =       15.358, E =       -54.9945553895
  N         6.3111224694        7.4914236406        6.6946322269
  H         5.7039752476        6.6325657569        6.6237552987
  H         5.7052389432        8.3652582746        6.6173235442
  H         6.8342269504        7.3885977228        5.6912348619
  C         7.5060780916        7.5005289570        7.5851393378
  H         7.4687918187        6.6404114647        8.2489157646
  H         7.4681764720        8.3593247862        8.2508767591
  C         8.8600606015        7.4968188740        6.6567715421
  O         8.4655926382        7.3612309481        5.3870833647
  O         9.9499952263        7.5336146066        7.2623839924
      10
 i =      402, time =       15.397, E =       -54.9412089268
  N         6.3111873421        7.4913283090        6.6946831780
  H         5.7053417748        6.6337099162        6.6225983612
  H         5.7067084846        8.3639812148        6.6166981460
  H         6.8351871860        7.3906084016        5.6895499783
  C         7.5061718996        7.5005439364        7.5853881081
  H         7.4686313342        6.6395114045        8.2510864643
  H         7.4680516329        8.3602703647        8.2530562666
  C         8.8600417024        7.4967678722        6.6567200197
  O         8.4653753872        7.3607449335        5.3864431306
  O         9.9493749238        7.5345151366        7.2611496038
      10
 i =      403, time =       15.435, E =       -54.8934254763
  N         6.3112540326        7.4912296497        6.6947268966
  H         5.7066913538        6.6348596926        6.6214803891
  H         5.7081315570        8.3626897959        6.6161436838
  H         6.8360658093        7.3926510232        5.6879108502
  C         7.5062630291        7.5005643591        7.5856331254
  H         7.4683613735        6.6385800584        8.2532328689
  H         7.4678539814        8.3612356113        8.2551550819
  C         8.8600170605        7.4967168758        6.6566681384
  O         8.4651803390        7.3602655713        5.3858097420
  O         9.9487394015        7.5354383751        7.2599117010
      10
 i =      404, time =       15.473, E =       -54.8483281682
  N         6.3113210918        7.4911278435        6.6947707516
  H         5.7080030387        6.6360034805        6.6204574693
  H         5.7095660567        8.3614108912        6.6156640865
  H         6.8368774268        7.3948255510        5.6863327906
  C         7.5063582242        7.5005785816        7.5858802100
  H         7.4680392490        6.6376641456        8.2552609867
  H         7.4675705308        8.3622070109        8.2572138556
  C         8.8599919296        7.4966660592        6.6566134111
  O         8.4650046577        7.3598062830        5.3851783210
  O         9.9480881446        7.5363780156        7.2586849653
      10
 i =      405, time =       15.512, E =       -54.8079980262
  N         6.3113903443        7.4910233517        6.6948081427
  H         5.7092853899        6.6371391629        6.6194750452
  H         5.7109379223        8.3601351717        6.6152517973
  H         6.8376099918        7.3970354432        5.6848047446
  C         7.5064506535        7.5006010026        7.5861246930
  H         7.4676034254        6.6367263417        8.2572691647
  H         7.4672118219        8.3631888043        8.2591992751
  C         8.8599615921        7.4966149326        6.6565587169
  O         8.4648525671        7.3593514802        5.3845556974
  O         9.9474214673        7.5373411046        7.2574574864
      10
 i =      406, time =       15.550, E =       -54.7694048500
  N         6.3114594493        7.4909156179        6.6948482259
  H         5.7105193462        6.6382541710        6.6185972339
  H         5.7123143907        8.3588833462        6.6149198303
  H         6.8382769988        7.3993636295        5.6833459314
  C         7.5065484667        7.5006163662        7.5863703188
  H         7.4671129939        6.6358030250        8.2591612882
  H         7.4667647497        8.3641670348        8.2611423794
  C         8.8599289322        7.4965633882        6.6565006880
  O         8.4647195375        7.3589178862        5.3839366178
  O         9.9467415239        7.5383208018        7.2562427894
      10
 i =      407, time =       15.588, E =       -54.7345476142
  N         6.3115295920        7.4908063011        6.6948820533
  H         5.7117122037        6.6393520258        6.6177577978
  H         5.7136139248        8.3576492805        6.6146542597
  H         6.8388634646        7.4017290272        5.6819439453
  C         7.5066433835        7.5006395138        7.5866142537
  H         7.4665090631        6.6348616876        8.2610449786
  H         7.4662421779        8.3651582733        8.2630283244
  C         8.8598919555        7.4965114771        6.6564444112
  O         8.4646128421        7.3584861814        5.3833261979
  O         9.9460445953        7.5393245215        7.2550303856
      10
 i =      408, time =       15.626, E =       -54.7004666809
  N         6.3116014489        7.4906938347        6.6949208139
  H         5.7128469196        6.6404141952        6.6170341505
  H         5.7149059735        8.3564501414        6.6144666124
  H         6.8393831533        7.4041955160        5.6806111648
  C         7.5067422233        7.5006569996        7.5868575608
  H         7.4658516884        6.6339463107        8.2628151733
  H         7.4656280631        8.3661295217        8.2648684401
  C         8.8598507588        7.4964599472        6.6563842942
  O         8.4645233573        7.3580762657        5.3827215600
  O         9.9453364369        7.5403451814        7.2538323870
      10
 i =      409, time =       15.665, E =       -54.6686697997
  N         6.3116734556        7.4905812559        6.6949528581
  H         5.7139305063        6.6414495058        6.6163455333
  H         5.7161070723        8.3552841828        6.6143503825
  H         6.8398260184        7.4066964872        5.6793447166
  C         7.5068393668        7.5006792357        7.5870991564
  H         7.4650803357        6.6330218269        8.2645841220
  H         7.4649365883        8.3671135715        8.2666640255
  C         8.8598054234        7.4964077066        6.6563274113
  O         8.4644632005        7.3576656068        5.3821258491
  O         9.9446107675        7.5413890763        7.2526385698
      10
 i =      410, time =       15.703, E =       -54.6374764104
  N         6.3117475321        7.4904667961        6.6949916916
  H         5.7149467528        6.6424348998        6.6157813349
  H         5.7172911816        8.3541670215        6.6143076614
  H         6.8402026159        7.4092748095        5.6781449070
  C         7.5069398350        7.5006975877        7.5873397939
  H         7.4642504236        6.6321226337        8.2662562416
  H         7.4641518490        8.3680721958        8.2684234741
  C         8.8597561638        7.4963570178        6.6562680982
  O         8.4644179632        7.3572775702        5.3815359128
  O         9.9438759515        7.5424511699        7.2514612302
      10
 i =      411, time =       15.741, E =       -54.6080970120
  N         6.3118233708        7.4903521892        6.6950226569
  H         5.7159004941        6.6433794378        6.6152498163
  H         5.7183685861        8.3530983763        6.6143369575
  H         6.8405095447        7.4118852479        5.6770152704
  C         7.5070397599        7.5007200396        7.5875790784
  H         7.4633086399        6.6312221384        8.2679303717
  H         7.4632837470        8.3690372938        8.2701494079
  C         8.8597016785        7.4963031591        6.6562107174
  O         8.4644046196        7.3568869510        5.3809566540
  O         9.9431240171        7.5435358181        7.2502894863
      10
 i =      412, time =       15.780, E =       -54.5781375859
  N         6.3119007657        7.4902378792        6.6950617811
  H         5.7167751396        6.6442602566        6.6148445670
  H         5.7194213506        8.3520897462        6.6144376081
  H         6.8407494011        7.4145443224        5.6759533635
  C         7.5071436422        7.5007387025        7.5878157265
  H         7.4623007282        6.6303501088        8.2695230174
  H         7.4623216333        8.3699660813        8.2718391031
  C         8.8596448794        7.4962518556        6.6561516361
  O         8.4644056940        7.3565197048        5.3803838241
  O         9.9423637636        7.5446394458        7.2491363306
      10
 i =      413, time =       15.818, E =       -54.5481603524
  N         6.3119783476        7.4901224107        6.6950902382
  H         5.7175797097        6.6450897647        6.6144704227
  H         5.7203586025        8.3511405439        6.6146129333
  H         6.8409229319        7.4172295125        5.6749651032
  C         7.5072460005        7.5007602424        7.5880516395
  H         7.4611898082        6.6294787142        8.2711315249
  H         7.4612734728        8.3708995748        8.2735172630
  C         8.8595818517        7.4961964587        6.6560944971
  O         8.4644412608        7.3561479427        5.3798226021
  O         9.9415867569        7.5457649907        7.2479906215
      10
 i =      414, time =       15.856, E =       -54.5160014060
  N         6.3120592105        7.4900099357        6.6951273224
  H         5.7182990210        6.6458438285        6.6142258198
  H         5.7212659864        8.3502635941        6.6148554338
  H         6.8410264627        7.4199366687        5.6740435602
  C         7.5073526784        7.5007810977        7.5882845405
  H         7.4600054121        6.6286414506        8.2726619182
  H         7.4601314087        8.3717846288        8.2751528854
  C         8.8595160203        7.4961451997        6.6560349003
  O         8.4644899532        7.3557998998        5.3792688835
  O         9.9408020670        7.5469095458        7.2468647904
      10
 i =      415, time =       15.895, E =       -54.4814970027
  N         6.3121372844        7.4898960926        6.6951526338
  H         5.7189438070        6.6465397140        6.6140102968
  H         5.7220506138        8.3494498881        6.6151768864
  H         6.8410646416        7.4226560189        5.6732029531
  C         7.5074574460        7.5008001315        7.5885156422
  H         7.4587297448        6.6278081435        8.2742266321
  H         7.4589009523        8.3726800001        8.2767993854
  C         8.8594455625        7.4960891756        6.6559794063
  O         8.4645754229        7.3554461369        5.3787276888
  O         9.9400005850        7.5480745535        7.2457483874
      10
 i =      416, time =       15.933, E =       -54.4444143635
  N         6.3122213860        7.4897886206        6.6951854149
  H         5.7194951321        6.6471513356        6.6139195318
  H         5.7227969094        8.3487192750        6.6155587036
  H         6.8410304480        7.4253731486        5.6724327928
  C         7.5075679212        7.5008230297        7.5887436358
  H         7.4573744204        6.6270227556        8.2757167444
  H         7.4575736561        8.3735116784        8.2784039010
  C         8.8593712672        7.4960391613        6.6559202756
  O         8.4646719026        7.3551154167        5.3781949072
  O         9.9391920589        7.5492589395        7.2446515921
      10
 i =      417, time =       15.971, E =       -54.4041846813
  N         6.3123003688        7.4896796887        6.6952054013
  H         5.7199682685        6.6476959339        6.6138652019
  H         5.7234138297        8.3480579430        6.6160206838
  H         6.8409302927        7.4280844095        5.6717474268
  C         7.5076748434        7.5008407772        7.5889694544
  H         7.4559354168        6.6262372901        8.2772571218
  H         7.4561593093        8.3743579402        8.2800373712
  C         8.8592935882        7.4959828953        6.6558653491
  O         8.4648063188        7.3547790559        5.3776763787
  O         9.9383687414        7.5504618663        7.2435672582
      10
 i =      418, time =       16.009, E =       -54.3618560338
  N         6.3123878189        7.4895800477        6.6952324111
  H         5.7203398701        6.6481483694        6.6139231679
  H         5.7239842090        8.3474915187        6.6165380559
  H         6.8407566302        7.4307699235        5.6711387405
  C         7.5077913170        7.5008648227        7.5891915472
  H         7.4544084202        6.6255078223        8.2787331188
  H         7.4546444715        8.3751332923        8.2816416112
  C         8.8592128749        7.4959333148        6.6558073741
  O         8.4649516720        7.3544646053        5.3771657047
  O         9.9375385799        7.5516856043        7.2425030118
      10
 i =      419, time =       16.048, E =       -54.3170838263
  N         6.3124691540        7.4894764051        6.6952462459
  H         5.7206282516        6.6485271154        6.6140224669
  H         5.7244173953        8.3469965714        6.6171358039
  H         6.8405134133        7.4334317251        5.6706121202
  C         7.5079007806        7.5008819744        7.5894115576
  H         7.4528082911        6.6247766912        8.2802694678
  H         7.4530526899        8.3759193732        8.2832906865
  C         8.8591281279        7.4958769294        6.6557522941
  O         8.4651357041        7.3541449404        5.3766704950
  O         9.9366957373        7.5529253942        7.2414531142
      10
 i =      420, time =       16.086, E =       -54.2707546615
  N         6.3125637291        7.4893843790        6.6952664505
  H         5.7208094765        6.6488051286        6.6142287354
  H         5.7248020719        8.3466072730        6.6177845289
  H         6.8401940858        7.4360489933        5.6701692453
  C         7.5080225748        7.5009057749        7.5896258328
  H         7.4511186127        6.6241102356        8.2817474383
  H         7.4513641891        8.3766214680        8.2849148918
  C         8.8590411117        7.4958279489        6.6556942808
  O         8.4653322452        7.3538457890        5.3761831300
  O         9.9358457543        7.5541866959        7.2404249667
      10
 i =      421, time =       16.124, E =       -54.2203460635
  N         6.3126482090        7.4892853607        6.6952750272
  H         5.7209043531        6.6490080852        6.6144740211
  H         5.7250443853        8.3462842256        6.6185165136
  H         6.8398001111        7.4386248971        5.6698016934
  C         7.5081354730        7.5009215978        7.5898400553
  H         7.4493668762        6.6234371001        8.2833028991
  H         7.4496060581        8.3773410041        8.2866057245
  C         8.8589488180        7.4957730056        6.6556405603
  O         8.4655668549        7.3535414921        5.3757113434
  O         9.9349861460        7.5554609827        7.2394114282
      10
 i =      422, time =       16.163, E =       -54.1674304883
  N         6.3127499330        7.4892018205        6.6952886903
  H         5.7208913186        6.6491021380        6.6148267840
  H         5.7252353430        8.3460772157        6.6192895044
  H         6.8393316044        7.4411404419        5.6695225042
  C         7.5082610639        7.5009453994        7.5900480757
  H         7.4475284454        6.6228397921        8.2848022977
  H         7.4477556260        8.3779665018        8.2882803392
  C         8.8588535396        7.4957250149        6.6555817957
  O         8.4658157786        7.3532565179        5.3752478837
  O         9.9341187726        7.5567573085        7.2384217031
      10
 i =      423, time =       16.201, E =       -54.1092000450
  N         6.3128386074        7.4891094780        6.6952937477
  H         5.7207914911        6.6491202940        6.6152151363
  H         5.7252850377        8.3459307496        6.6201457773
  H         6.8387891883        7.4435994949        5.6693097700
  C         7.5083761291        7.5009586512        7.5902561271
  H         7.4456352814        6.6222377246        8.2863960444
  H         7.4458486538        8.3786082980        8.2900346982
  C         8.8587526284        7.4956712284        6.6555285950
  O         8.4661005997        7.3529674764        5.3748019932
  O         9.9332458639        7.5580633306        7.2374454174
      10
 i =      424, time =       16.239, E =       -54.0500052088
  N         6.3129454932        7.4890365775        6.6953030518
  H         5.7205818234        6.6490297464        6.6157078042
  H         5.7252713544        8.3459069849        6.6210307382
  H         6.8381760337        7.4459867671        5.6691879814
  C         7.5085044643        7.5009819001        7.5904575808
  H         7.4436597942        6.6217167387        8.2879395450
  H         7.4438486682        8.3791492086        8.2917964211
  C         8.8586492409        7.4956244209        6.6554696529
  O         8.4664013391        7.3526963800        5.3743634891
  O         9.9323636664        7.5593918085        7.2364958897
      10
 i =      425, time =       16.278, E =       -53.9886316533
  N         6.3130407099        7.4889507397        6.6953062382
  H         5.7202843495        6.6488616123        6.6162328388
  H         5.7251218566        8.3459499257        6.6219964333
  H         6.8374893276        7.4483040344        5.6691205610
  C         7.5086199175        7.5009941270        7.5906591131
  H         7.4416345367        6.6211905747        8.2895868900
  H         7.4418134091        8.3797108607        8.2936384605
  C         8.8585395745        7.4955708699        6.6554159715
  O         8.4667351340        7.3524227421        5.3739454350
  O         9.9314800168        7.5607271598        7.2355588783
      10
 i =      426, time =       16.316, E =       -53.9291058359
  N         6.3131526088        7.4888843584        6.6953153646
  H         5.7198818141        6.6485904703        6.6168626134
  H         5.7248996721        8.3461165354        6.6229800761
  H         6.8367336382        7.4505451606        5.6691432675
  C         7.5087496978        7.5010155157        7.5908526683
  H         7.4395337180        6.6207442999        8.2911975460
  H         7.4396780806        8.3801647577        8.2955209414
  C         8.8584275065        7.4955245569        6.6553568267
  O         8.4670875312        7.3521649432        5.3735336334
  O         9.9305865270        7.5620844227        7.2346522354
      10
 i =      427, time =       16.354, E =       -53.8690474898
  N         6.3132565338        7.4888011160        6.6953218603
  H         5.7193846133        6.6482356098        6.6175123948
  H         5.7245435467        8.3463521501        6.6240424474
  H         6.8359030432        7.4527066598        5.6692053035
  C         7.5088655852        7.5010285877        7.5910475000
  H         7.4373916217        6.6202973550        8.2929190437
  H         7.4375321334        8.3806345275        8.2974799999
  C         8.8583085602        7.4954720732        6.6553029626
  O         8.4674706664        7.3519056274        5.3731428051
  O         9.9296948423        7.5634455567        7.2337572610
      10
 i =      428, time =       16.392, E =       -53.8119469224
  N         6.3133757412        7.4887375922        6.6953365191
  H         5.7187919467        6.6477836379        6.6182739206
  H         5.7241167781        8.3467076640        6.6251095006
  H         6.8350097911        7.4547931799        5.6693600470
  C         7.5089945054        7.5010476186        7.5912328234
  H         7.4351887501        6.6199276583        8.2946179384
  H         7.4352914748        8.3809914520        8.2995058735
  C         8.8581859362        7.4954254051        6.6552412185
  O         8.4678753254        7.3516600023        5.3727578069
  O         9.9287940814        7.5648277092        7.2328955275
      10
 i =      429, time =       16.431, E =       -53.7543982922
  N         6.3134881251        7.4886579519        6.6953514922
  H         5.7180981171        6.6472480281        6.6190466426
  H         5.7235656753        8.3471306369        6.6262524531
  H         6.8340420508        7.4567916098        5.6695420224
  C         7.5091111230        7.5010625061        7.5914221338
  H         7.4329514204        6.6195576046        8.2964424943
  H         7.4330568788        8.3813647381        8.3016085667
  C         8.8580560940        7.4953735400        6.6551870752
  O         8.4683084037        7.3514134095        5.3723950638
  O         9.9278985059        7.5662112716        7.2320439541
      10
 i =      430, time =       16.469, E =       -53.7022306856
  N         6.3136144746        7.4885989140        6.6953743626
  H         5.7173148761        6.6466128438        6.6199292498
  H         5.7229388479        8.3476668878        6.6273837340
  H         6.8330161206        7.4587187174        5.6698135475
  C         7.5092378056        7.5010795975        7.5916010934
  H         7.4306755049        6.6192630797        8.2982566897
  H         7.4307387852        8.3816233527        8.3038015668
  C         8.8579217513        7.4953264153        6.6551231842
  O         8.4687647493        7.3511792425        5.3720378944
  O         9.9269936580        7.5676147579        7.2312279038
      10
 i =      431, time =       16.507, E =       -53.6534331672
  N         6.3137350317        7.4885249285        6.6953977899
  H         5.7164294315        6.6459022255        6.6208204385
  H         5.7221992830        8.3482755820        6.6285848355
  H         6.8319201703        7.4605525497        5.6701083678
  C         7.5093547598        7.5010984316        7.5917841627
  H         7.4283732303        6.6189686133        8.3002081096
  H         7.4284445332        8.3818974200        8.3060701930
  C         8.8577797004        7.4952739753        6.6550659955
  O         8.4692476449        7.3509445825        5.3717053157
  O         9.9260981329        7.5690163291        7.2304199504
      10
 i =      432, time =       16.546, E =       -53.6147150468
  N         6.3138641174        7.4884692719        6.6954300771
  H         5.7154605754        6.6450966236        6.6218133549
  H         5.7213789721        8.3489866797        6.6297650276
  H         6.8307624126        7.4623196551        5.6704856545
  C         7.5094784941        7.5011157702        7.5919583161
  H         7.4260506659        6.6187435916        8.3021612831
  H         7.4260713487        8.3820616654        8.3084542669
  C         8.8576356777        7.4952261109        6.6550008650
  O         8.4697551861        7.3507214529        5.3713779133
  O         9.9251913803        7.5704361057        7.2296496522
      10
 i =      433, time =       16.584, E =       -53.5825655310
  N         6.3139936317        7.4883977309        6.6954608850
  H         5.7143902645        6.6442174693        6.6228161201
  H         5.7204506563        8.3497841233        6.6310079940
  H         6.8295430808        7.4639932102        5.6708769067
  C         7.5095950275        7.5011394606        7.5921361443
  H         7.4237148692        6.6185189148        8.3042629026
  H         7.4237442626        8.3822361612        8.3109058718
  C         8.8574818955        7.4951734647        6.6549388055
  O         8.4702879603        7.3504981920        5.3710771598
  O         9.9242974422        7.5718506518        7.2288860524
      10
 i =      434, time =       16.622, E =       -53.5617987344
  N         6.3141254517        7.4883399412        6.6955022374
  H         5.7132398832        6.6432562513        6.6239121192
  H         5.7194522569        8.3506723365        6.6322238307
  H         6.8282621035        7.4656065690        5.6713475048
  C         7.5097156370        7.5011569889        7.5923061546
  H         7.4213722106        6.6183662746        8.3063794936
  H         7.4213512372        8.3823038777        8.3134905001
  C         8.8573284455        7.4951242094        6.6548705906
  O         8.4708475048        7.3502847289        5.3707818941
  O         9.9233911467        7.5732814480        7.2281625924
      10
 i =      435, time =       16.661, E =       -53.5459010262
  N         6.3142627625        7.4882681233        6.6955404752
  H         5.7119909006        6.6422220306        6.6250197727
  H         5.7183451119        8.3516505213        6.6334975947
  H         6.8269307242        7.4671241403        5.6718223207
  C         7.5098329608        7.5011847821        7.5924809689
  H         7.4190325342        6.6182190488        8.3086521340
  H         7.4190213824        8.3823716683        8.3161354003
  C         8.8571656080        7.4950722806        6.6548053872
  O         8.4714300353        7.3500718167        5.3705126234
  O         9.9225007013        7.5747037533        7.2274445323
      10
 i =      436, time =       16.699, E =       -53.5383085762
  N         6.3144013130        7.4882073607        6.6955900343
  H         5.7106693889        6.6411077863        6.6262130024
  H         5.7171764507        8.3527061572        6.6347393427
  H         6.8255444589        7.4685853200        5.6723751828
  C         7.5099521517        7.5012023625        7.5926474393
  H         7.4166974224        6.6181483506        8.3109430597
  H         7.4166434146        8.3823435412        8.3189218280
  C         8.8570022313        7.4950208793        6.6547316419
  O         8.4720417102        7.3498667320        5.3702506958
  O         9.9215975732        7.5761409099        7.2267684320
      10
 i =      437, time =       16.737, E =       -53.5320756680
  N         6.3145477916        7.4881369035        6.6956335462
  H         5.7092593192        6.6399361542        6.6274171191
  H         5.7159026422        8.3538509495        6.6360281997
  H         6.8241123950        7.4699519923        5.6729300944
  C         7.5100697907        7.5012324069        7.5928186399
  H         7.4143842501        6.6180899013        8.3133901744
  H         7.4143401603        8.3823060119        8.3217659024
  C         8.8568301130        7.4949686241        6.6546626849
  O         8.4726739500        7.3496625839        5.3700135846
  O         9.9207143798        7.5775658031        7.2260972937
      10
 i =      438, time =       16.775, E =       -53.5321506648
  N         6.3146965389        7.4880737884        6.6956884598
  H         5.7077823207        6.6386815389        6.6286927356
  H         5.7145606326        8.3550634570        6.6372912817
  H         6.8226304721        7.4712668110        5.6735567586
  C         7.5101882729        7.5012508137        7.5929822915
  H         7.4120828327        6.6181147148        8.3158583413
  H         7.4120013404        8.3821844507        8.3247524843
  C         8.8566569884        7.4949158125        6.6545836040
  O         8.4733357160        7.3494649954        5.3697856241
  O         9.9198166544        7.5790033312        7.2254680965
      10
 i =      439, time =       16.814, E =       -53.5312418532
  N         6.3148528638        7.4880021620        6.6957338759
  H         5.7062322368        6.6373859685        6.6299816341
  H         5.7131178349        8.3563734664        6.6385871653
  H         6.8211083683        7.4724904276        5.6741908075
  C         7.5103051253        7.5012810532        7.5931491767
  H         7.4098230169        6.6181553149        8.3184854605
  H         7.4097519626        8.3820433455        8.3277920248
  C         8.8564755373        7.4948633547        6.6545057433
  O         8.4740171119        7.3492683779        5.3695821267
  O         9.9189427156        7.5804251700        7.2248452502
      10
 i =      440, time =       16.852, E =       -53.5323735249
  N         6.3150102904        7.4879317650        6.6957912934
  H         5.7046187241        6.6360130191        6.6313245759
  H         5.7116130924        8.3577374913        6.6398661309
  H         6.8195385207        7.4736627449        5.6748875452
  C         7.5104234314        7.5013000963        7.5933103823
  H         7.4075824431        6.6182841971        8.3211366565
  H         7.4074816449        8.3818350948        8.3309737592
  C         8.8562943616        7.4948090886        6.6544204746
  O         8.4747277820        7.3490778196        5.3693887553
  O         9.9180522467        7.5818573290        7.2242629470
      10
 i =      441, time =       16.890, E =       -53.5292308916
  N         6.3151758728        7.4878540928        6.6958368925
  H         5.7029508287        6.6346075838        6.6326846218
  H         5.7100120939        8.3591976710        6.6411672663
  H         6.8179394947        7.4747528674        5.6755921687
  C         7.5105410120        7.5013282707        7.5934732741
  H         7.4053989799        6.6184292623        8.3239432530
  H         7.4053154666        8.3815935804        8.3341952579
  C         8.8561032527        7.4947573644        6.6543338477
  O         8.4754577639        7.3488878833        5.3692194546
  O         9.9171869007        7.5832728988        7.2236881541
      10
 i =      442, time =       16.929, E =       -53.5240102022
  N         6.3153418969        7.4877751356        6.6958954696
  H         5.7012290147        6.6331342701        6.6340812845
  H         5.7083685097        8.3606936476        6.6424516985
  H         6.8163016105        7.4757830378        5.6763541830
  C         7.5106597703        7.5013445576        7.5936313525
  H         7.4032468065        6.6186632134        8.3267813334
  H         7.4031490812        8.3813060863        8.3375543882
  C         8.8559139372        7.4947019231        6.6542418515
  O         8.4762183002        7.3487033525        5.3690616655
  O         9.9163066923        7.5846954650        7.2231534927
      10
 i =      443, time =       16.967, E =       -53.5113790229
  N         6.3155174900        7.4876923598        6.6959396781
  H         5.6994741642        6.6316451241        6.6354982968
  H         5.7066344644        8.3622753096        6.6437472053
  H         6.8146401682        7.4767415716        5.6771267598
  C         7.5107779218        7.5013686173        7.5937899269
  H         7.4011623664        6.6189137214        8.3297580323
  H         7.4010917385        8.3809777102        8.3409383601
  C         8.8557113529        7.4946501695        6.6541484496
  O         8.4769966263        7.3485197157        5.3689280793
  O         9.9154518615        7.5861022559        7.2226254420
      10
 i =      444, time =       17.005, E =       -53.4937543836
  N         6.3156939223        7.4876096582        6.6959970385
  H         5.6976784996        6.6300906640        6.6369296771
  H         5.7048668334        8.3638806300        6.6450250699
  H         6.8129476621        7.4776317260        5.6779429684
  C         7.5108966985        7.5013836254        7.5939440618
  H         7.3991244935        6.6192559793        8.3327753300
  H         7.3990464038        8.3806192932        8.3444538125
  C         8.8555100942        7.4945955165        6.6540494462
  O         8.4778070415        7.3483407738        5.3688057791
  O         9.9145854371        7.5875088316        7.2221384478
      10
 i =      445, time =       17.044, E =       -53.4658176774
  N         6.3158802003        7.4875263454        6.6960408463
  H         5.6958632763        6.6285333107        6.6383750170
  H         5.7030247624        8.3655627419        6.6462941832
  H         6.8112346783        7.4784613683        5.6787877023
  C         7.5110136123        7.5014023610        7.5940972433
  H         7.3971679605        6.6196101756        8.3359135894
  H         7.3971131560        8.3802215068        8.3479794293
  C         8.8552950117        7.4945432449        6.6539465318
  O         8.4786335233        7.3481633726        5.3687083758
  O         9.9137445370        7.5889022497        7.2216571785
      10
 i =      446, time =       17.082, E =       -53.4281159678
  N         6.3160668437        7.4874435550        6.6960985038
  H         5.6940198364        6.6269186017        6.6398172340
  H         5.7011569177        8.3672519107        6.6475470683
  H         6.8094956838        7.4792192185        5.6796650455
  C         7.5111327671        7.5014192533        7.5942487380
  H         7.3952670136        6.6200539625        8.3390956108
  H         7.3951976676        8.3798024689        8.3516241295
  C         8.8550793388        7.4944904948        6.6538394539
  O         8.4794916991        7.3479901847        5.3686209494
  O         9.9128963398        7.5902865352        7.2212164629
      10
 i =      447, time =       17.120, E =       -53.3765884973
  N         6.3162615603        7.4873596075        6.6961452508
  H         5.6921667217        6.6253033426        6.6412576880
  H         5.6992324292        8.3690149271        6.6487678809
  H         6.8077434404        7.4799234295        5.6805913524
  C         7.5112465178        7.5014322771        7.5943973421
  H         7.3934563954        6.6205082197        8.3423821084
  H         7.3933996517        8.3793371650        8.3552513991
  C         8.8548521661        7.4944374091        6.6537234834
  O         8.4803659430        7.3478189071        5.3685599725
  O         9.9120718809        7.5916622991        7.2207833248
      10
 i =      448, time =       17.158, E =       -53.3090247121
  N         6.3164569143        7.4872765245        6.6962060736
  H         5.6902983610        6.6236477032        6.6426877039
  H         5.6973057240        8.3707696967        6.6499671531
  H         6.8059717646        7.4805521100        5.6815438958
  C         7.5113665731        7.5014500207        7.5945451539
  H         7.3917047084        6.6210465476        8.3457137386
  H         7.3916303026        8.3788567538        8.3589767326
  C         8.8546222774        7.4943865042        6.6536090542
  O         8.4812710921        7.3476515930        5.3685071525
  O         9.9112476930        7.5930219306        7.2203889561
      10
 i =      449, time =       17.197, E =       -53.2253552692
  N         6.3166581071        7.4871895762        6.6962586669
  H         5.6884372486        6.6220003900        6.6441019007
  H         5.6953319673        8.3725864575        6.6511167964
  H         6.8041984413        7.4811280216        5.6825537119
  C         7.5114764458        7.5014590687        7.5946891984
  H         7.3900486818        6.6215935184        8.3491199638
  H         7.3899770593        8.3783195070        8.3626563850
  C         8.8543809950        7.4943333018        6.6534826848
  O         8.4821912557        7.3474858863        5.3684827792
  O         9.9104444099        7.5943768062        7.2200050071
      10
 i =      450, time =       17.235, E =       -53.1221207296
  N         6.3168593479        7.4871067187        6.6963248899
  H         5.6865765528        6.6203218158        6.6454943615
  H         5.6933768285        8.3743880033        6.6522330613
  H         6.8024182942        7.4816277355        5.6835828843
  C         7.5115941178        7.5014746632        7.5948303428
  H         7.3884600634        6.6222191298        8.3525688247
  H         7.3883658184        8.3777725831        8.3664078021
  C         8.8541342868        7.4942848638        6.6533591617
  O         8.4831426262        7.3473243282        5.3684655886
  O         9.9096506973        7.5957091250        7.2196580918
      10
 i =      451, time =       17.273, E =       -53.0019087123
  N         6.3170649597        7.4870185656        6.6963851206
  H         5.6847297730        6.6186609977        6.6468611208
  H         5.6913825943        8.3762289309        6.6532844630
  H         6.8006465373        7.4820709549        5.6846593997
  C         7.5116985704        7.5014808760        7.5949687778
  H         7.3869658313        6.6228519171        8.3560558839
  H         7.3868653367        8.3771666085        8.3700936830
  C         8.8538760755        7.4942337747        6.6532212294
  O         8.4841068835        7.3471633704        5.3684778784
  O         9.9088751149        7.5970385524        7.2193232116
      10
 i =      452, time =       17.312, E =       -52.8608180134
  N         6.3172693710        7.4869368026        6.6964583677
  H         5.6829062595        6.6169792558        6.6482027638
  H         5.6894188083        8.3780581340        6.6542979168
  H         6.7988836879        7.4824444280        5.6857474046
  C         7.5118114267        7.5014960858        7.5951044902
  H         7.3855505841        6.6235535414        8.3595763987
  H         7.3854089486        8.3765602475        8.3738279694
  C         8.8536109982        7.4941904804        6.6530842170
  O         8.4851026151        7.3470072073        5.3684956491
  O         9.9081173386        7.5983403349        7.2190242658
      10
 i =      453, time =       17.350, E =       -52.7030789107
  N         6.3174769629        7.4868446805        6.6965310075
  H         5.6810928638        6.6153222754        6.6494956263
  H         5.6874183841        8.3799113828        6.6552323223
  H         6.7971430509        7.4827583482        5.6868734131
  C         7.5119091336        7.5014998956        7.5952387017
  H         7.3842211158        6.6242559424        8.3631107821
  H         7.3840646019        8.3758985042        8.3774888564
  C         8.8533368902        7.4941427101        6.6529305458
  O         8.4861091855        7.3468500497        5.3685433266
  O         9.9073759497        7.5996399889        7.2187387917
      10
 i =      454, time =       17.388, E =       -52.5304071118
  N         6.3176851991        7.4867591477        6.6966161657
  H         5.6793233311        6.6136680018        6.6507679601
  H         5.6854670213        8.3817487113        6.6561279508
  H         6.7954193711        7.4830112510        5.6879985432
  C         7.5120171281        7.5015140488        7.5953688771
  H         7.3829824916        6.6250207424        8.3666498242
  H         7.3827672267        8.3752302862        8.3811605405
  C         8.8530560586        7.4941056973        6.6527774686
  O         8.4871462940        7.3466976447        5.3685936967
  O         9.9066593302        7.6009097562        7.2184890098
      10
 i =      455, time =       17.427, E =       -52.3507538384
  N         6.3178947899        7.4866564362        6.6967069463
  H         5.6775707056        6.6120410947        6.6519715495
  H         5.6834705297        8.3836037551        6.6569406125
  H         6.7937337682        7.4832078886        5.6891544666
  C         7.5121074030        7.5015149767        7.5954965990
  H         7.3818198006        6.6257821377        8.3701881525
  H         7.3815852873        8.3745127016        8.3847639404
  C         8.8527678469        7.4940621293        6.6526052720
  O         8.4881932194        7.3465426909        5.3686752237
  O         9.9059589995        7.6021778718        7.2182564809
      10
 i =      456, time =       17.465, E =       -52.1648281403
  N         6.3181084565        7.4865642637        6.6968082147
  H         5.6758716306        6.6104312732        6.6531584357
  H         5.6815413449        8.3854403595        6.6577086355
  H         6.7920707758        7.4833402730        5.6902832868
  C         7.5122084598        7.5015268344        7.5956201345
  H         7.3807573522        6.6265933368        8.3737093581
  H         7.3804537572        8.3737875991        8.3883419515
  C         8.8524728550        7.4940316959        6.6524343290
  O         8.4892692045        7.3463929311        5.3687577445
  O         9.9052897051        7.6034148141        7.2180594225
      10
 i =      457, time =       17.503, E =       -51.9823356832
  N         6.3183252630        7.4864531685        6.6969166346
  H         5.6741983554        6.6088452015        6.6542583543
  H         5.6795629433        8.3872878565        6.6584025294
  H         6.7904505151        7.4834213578        5.6914328703
  C         7.5122912960        7.5015258651        7.5957428914
  H         7.3797677707        6.6273963301        8.3772126876
  H         7.3794396622        8.3730271131        8.3918595917
  C         8.8521722395        7.4939936395        6.6522425279
  O         8.4903553454        7.3462396761        5.3688691165
  O         9.9046372337        7.6046506176        7.2178839878
      10
 i =      458, time =       17.541, E =       -51.8054645089
  N         6.3185444318        7.4863569395        6.6970320112
  H         5.6725779687        6.6072724177        6.6553430799
  H         5.6776629434        8.3891244174        6.6590438945
  H         6.7888627677        7.4834330163        5.6925276609
  C         7.5123833518        7.5015368988        7.5958602707
  H         7.3788887957        6.6282351798        8.3806817927
  H         7.3784725434        8.3722616101        8.3953273392
  C         8.8518646162        7.4939698548        6.6520477663
  O         8.4914676829        7.3460933573        5.3689818071
  O         9.9040198393        7.6058533128        7.2177416321
      10
 i =      459, time =       17.580, E =       -51.6401917906
  N         6.3187690785        7.4862435110        6.6971572883
  H         5.6709802132        6.6057132959        6.6563119631
  H         5.6757200380        8.3909685325        6.6596191024
  H         6.7873137564        7.4833871969        5.6936259367
  C         7.5124574008        7.5015365180        7.5959803086
  H         7.3780770159        6.6290512321        8.3841169403
  H         7.3776303381        8.3714762313        8.3987511243
  C         8.8515565020        7.4939372271        6.6518347735
  O         8.4925914892        7.3459424682        5.3691186742
  O         9.9034192588        7.6070543450        7.2176241977
      10
 i =      460, time =       17.618, E =       -51.4890756635
  N         6.3189938489        7.4861428533        6.6972882840
  H         5.6694407268        6.6041607214        6.6572783733
  H         5.6738630754        8.3928018600        6.6601394889
  H         6.7858214726        7.4832617467        5.6946548511
  C         7.5125371398        7.5015478222        7.5960921184
  H         7.3773870520        6.6298880500        8.3875056444
  H         7.3768344531        8.3706770869        8.4021007244
  C         8.8512401525        7.4939192180        6.6516149622
  O         8.4937365675        7.3458005508        5.3692564869
  O         9.9028561831        7.6082226218        7.2175364234
      10
 i =      461, time =       17.656, E =       -51.3590511099
  N         6.3192264359        7.4860266655        6.6974310648
  H         5.6679105469        6.6026048987        6.6580950218
  H         5.6719716228        8.3946482616        6.6605998045
  H         6.7843594063        7.4830787491        5.6956702597
  C         7.5125989145        7.5015457632        7.5962053279
  H         7.3767485963        6.6306959190        8.3908648921
  H         7.3761699706        8.3698630172        8.4054197902
  C         8.8509242989        7.4938901538        6.6513822593
  O         8.4948963446        7.3456526285        5.3694146565
  O         9.9023113332        7.6093865580        7.2174758704
      10
 i =      462, time =       17.695, E =       -51.2478557783
  N         6.3194626612        7.4859212420        6.6975808420
  H         5.6664202377        6.6010374946        6.6589123372
  H         5.6701759398        8.3964808058        6.6609962315
  H         6.7829709138        7.4827950481        5.6965954082
  C         7.5126609010        7.5015575625        7.5963107604
  H         7.3762475648        6.6315133465        8.3941608385
  H         7.3755534183        8.3690353198        8.4086365688
  C         8.8506005651        7.4938774807        6.6511441079
  O         8.4960736721        7.3455160229        5.3695735909
  O         9.9018040221        7.6105201830        7.2174425871
      10
 i =      463, time =       17.733, E =       -51.1590361092
  N         6.3197051584        7.4858051051        6.6977397829
  H         5.6649385622        6.5994376198        6.6595634372
  H         5.6683442261        8.3983413254        6.6613465145
  H         6.7816121726        7.4824522699        5.6974935403
  C         7.5127097449        7.5015545296        7.5964159775
  H         7.3757797218        6.6322864324        8.3974517224
  H         7.3750677953        8.3682074361        8.4118507227
  C         8.8502728590        7.4938506919        6.6508980944
  O         8.4972695904        7.3453704364        5.3697495017
  O         9.9013190061        7.6116472700        7.2174376713
      10
 i =      464, time =       17.771, E =       -51.0853608836
  N         6.3199543350        7.4857010653        6.6979115870
  H         5.6634643601        6.5977956751        6.6602085131
  H         5.6666116950        8.4001869112        6.6616135437
  H         6.7803231500        7.4819919619        5.6982752964
  C         7.5127543800        7.5015695469        7.5965178453
  H         7.3754562204        6.6330632610        8.4006734131
  H         7.3746282677        8.3673743945        8.4149474796
  C         8.8499402070        7.4938401076        6.6506461870
  O         8.4984801966        7.3452390359        5.3699270246
  O         9.9008695710        7.6127467057        7.2174562177
      10
 i =      465, time =       17.810, E =       -51.0256209650
  N         6.3202088249        7.4855930619        6.6980909505
  H         5.6620005661        6.5960920671        6.6606641267
  H         5.6648465678        8.4020717733        6.6618504502
  H         6.7790663917        7.4814763592        5.6990231866
  C         7.5127914072        7.5015685145        7.5966167651
  H         7.3751624294        6.6337836837        8.4038865724
  H         7.3743263687        8.3665402534        8.4180626342
  C         8.8496001668        7.4938135715        6.6503931549
  O         8.4997142333        7.3450948388        5.3701171637
  O         9.9004457202        7.6138359262        7.2175023882
      10
 i =      466, time =       17.848, E =       -50.9757723182
  N         6.3204699417        7.4854951005        6.6982906878
  H         5.6605278533        6.5943352661        6.6611227639
  H         5.6631828386        8.4039322240        6.6619841119
  H         6.7778867329        7.4808246455        5.6996466023
  C         7.5128218605        7.5015883651        7.5967113259
  H         7.3750076714        6.6345065714        8.4070414254
  H         7.3740648519        8.3657002251        8.4210633341
  C         8.8492552172        7.4938029929        6.6501319434
  O         8.5009584246        7.3449681512        5.3703091535
  O         9.9000545630        7.6148994059        7.2175693965
      10
 i =      467, time =       17.886, E =       -50.9335240989
  N         6.3207354170        7.4853979000        6.6984953359
  H         5.6590679936        6.5924913706        6.6613690144
  H         5.6614967052        8.4058484602        6.6620947490
  H         6.7767269913        7.4801207392        5.7002268859
  C         7.5128466885        7.5015919180        7.5968024312
  H         7.3748892238        6.6351621228        8.4101770271
  H         7.3739461115        8.3648530758        8.4240979906
  C         8.8489016394        7.4937756344        6.6498758632
  O         8.5022320048        7.3448239313        5.3705112479
  O         9.8996925502        7.6159474483        7.2176649331
      10
 i =      468, time =       17.924, E =       -50.8967895713
  N         6.3210094800        7.4853063284        6.6987269508
  H         5.6575848399        6.5905883340        6.6616290006
  H         5.6599152841        8.4077353411        6.6620811142
  H         6.7756565010        7.4792783428        5.7006777972
  C         7.5128631790        7.5016171532        7.5968870259
  H         7.3749032180        6.6358174203        8.4132710969
  H         7.3738659253        8.3640017285        8.4270323829
  C         8.8485383661        7.4937644425        6.6496146603
  O         8.5035109894        7.3446996946        5.3707148171
  O         9.8993620871        7.6169716001        7.2177804183
      10
 i =      469, time =       17.963, E =       -50.8604110804
  N         6.3212824774        7.4852169805        6.6989581505
  H         5.6561227716        6.5885770564        6.6616746413
  H         5.6583035485        8.4096977575        6.6620488202
  H         6.7746164992        7.4783716492        5.7010604213
  C         7.5128795123        7.5016264642        7.5969709129
  H         7.3749532275        6.6364088456        8.4163445591
  H         7.3739233521        8.3631592219        8.4300257021
  C         8.8481634009        7.4937373390        6.6493583542
  O         8.5048258022        7.3445521804        5.3709296693
  O         9.8990640607        7.6179774226        7.2179261941
      10
 i =      470, time =       18.001, E =       -50.8231928024
  N         6.3215690324        7.4851305802        6.6992215221
  H         5.6546204654        6.5864982382        6.6617294884
  H         5.6568015722        8.4116295365        6.6618626503
  H         6.7736538769        7.4773479962        5.7012992961
  C         7.5128866292        7.5016597061        7.5970504947
  H         7.3751300014        6.6369847315        8.4193919067
  H         7.3740185705        8.3623282483        8.4329360427
  C         8.8477764400        7.4937256721        6.6490989311
  O         8.5061447592        7.3444255448        5.3711440689
  O         9.8987973432        7.6189613672        7.2180886474
      10
 i =      471, time =       18.039, E =       -50.7760755623
  N         6.3218493201        7.4850477163        6.6994806095
  H         5.6531570579        6.5843064997        6.6615766937
  H         5.6552594792        8.4136531394        6.6616696663
  H         6.7727574130        7.4762515239        5.7014435984
  C         7.5129002567        7.5016758486        7.5971298065
  H         7.3753522217        6.6375135727        8.4224223639
  H         7.3742458056        8.3615272334        8.4359413485
  C         8.8473745433        7.4937002973        6.6488449551
  O         8.5074999264        7.3442702829        5.3713706802
  O         9.8985651996        7.6199257880        7.2182839625
      10
 i =      472, time =       18.078, E =       -50.7260425861
  N         6.3221492271        7.4849662630        6.6997727413
  H         5.6516552136        6.5820538682        6.6614339404
  H         5.6538219563        8.4156402962        6.6612939387
  H         6.7719341592        7.4750526922        5.7014477564
  C         7.5129034277        7.5017150063        7.5972026600
  H         7.3756857277        6.6380134061        8.4254453621
  H         7.3745114240        8.3607364602        8.4388813483
  C         8.8469594696        7.4936891691        6.6485867569
  O         8.5088597169        7.3441336343        5.3715943839
  O         9.8983638250        7.6208693093        7.2184960514
      10
 i =      473, time =       18.116, E =       -50.6577616138
  N         6.3224375895        7.4848849253        6.7000624207
  H         5.6501941170        6.5796896935        6.6610972409
  H         5.6523363354        8.4177389626        6.6609199151
  H         6.7711989201        7.4737699398        5.7013383390
  C         7.5129140040        7.5017354412        7.5972755191
  H         7.3760859153        6.6384859075        8.4284472679
  H         7.3749088273        8.3599974298        8.4419487362
  C         8.8465297882        7.4936689220        6.6483341434
  O         8.5102487034        7.3439667320        5.3718323267
  O         9.8982009250        7.6217917527        7.2187419220
      10
 i =      474, time =       18.154, E =       -50.5830859426
  N         6.3227517379        7.4848030942        6.7003786109
  H         5.6486949400        6.5772698744        6.6607659929
  H         5.6509528438        8.4198115612        6.6603610963
  H         6.7705372716        7.4723959218        5.7011156284
  C         7.5129134435        7.5017771993        7.5973414387
  H         7.3765858052        6.6389111999        8.4314747378
  H         7.3753447048        8.3592664263        8.4449726603
  C         8.8460824529        7.4936599722        6.6480758168
  O         8.5116419452        7.3438140622        5.3720657576
  O         9.8980673060        7.6226967641        7.2190090575
      10
 i =      475, time =       18.193, E =       -50.4851025775
  N         6.3230468544        7.4847201360        6.7006930636
  H         5.6472375225        6.5747238080        6.6602703515
  H         5.6494995132        8.4220135418        6.6598036869
  H         6.7699869907        7.4709379789        5.7007465388
  C         7.5129210455        7.5017994732        7.5974113859
  H         7.3771694757        6.6393136796        8.4344766790
  H         7.3759139061        8.3586165094        8.4481477532
  C         8.8456212152        7.4936461758        6.6478214920
  O         8.5130549538        7.3436325213        5.3723186868
  O         9.8979783329        7.6235790111        7.2193083731
      10
 i =      476, time =       18.231, E =       -50.3736776232
  N         6.3233746519        7.4846391862        6.7010261634
  H         5.6457235798        6.5721183831        6.6597760627
  H         5.6481432467        8.4242085623        6.6590758823
  H         6.7695060197        7.4693881471        5.7002927811
  C         7.5129165864        7.5018399010        7.5974785403
  H         7.3778381499        6.6396552913        8.4375429061
  H         7.3765129502        8.3579727659        8.4512998476
  C         8.8451391982        7.4936404348        6.6475605226
  O         8.5144744493        7.3434608777        5.3725656440
  O         9.8979184543        7.6244498404        7.2196319260
      10
 i =      477, time =       18.269, E =       -50.2395211394
  N         6.3236802148        7.4845614280        6.7013535204
  H         5.6442594191        6.5693773336        6.6591342472
  H         5.6467011375        8.4265399350        6.6583467703
  H         6.7691671521        7.4677624251        5.6996730924
  C         7.5129197638        7.5018656372        7.5975478660
  H         7.3786102594        6.6399749365        8.4405989815
  H         7.3772413047        8.3574295847        8.4546318182
  C         8.8446448711        7.4936318585        6.6473019573
  O         8.5158995901        7.3432630719        5.3728364075
  O         9.8979068117        7.6252953511        7.2199859247
      10
 i =      478, time =       18.307, E =       -50.0910035673
  N         6.3240193344        7.4844901023        6.7016919208
  H         5.6427214868        6.5665708463        6.6585030257
  H         5.6453429012        8.4288911175        6.6574668693
  H         6.7688919537        7.4660352229        5.6989900162
  C         7.5129076936        7.5019049493        7.5976170587
  H         7.3794565938        6.6402319040        8.4437384664
  H         7.3779923585        8.3568873167        8.4579465240
  C         8.8441275780        7.4936304772        6.6470359249
  O         8.5173332482        7.3430717794        5.3730982508
  O         9.8979248903        7.6261342522        7.2203648323
      10
 i =      479, time =       18.346, E =       -49.9330837621
  N         6.3243370285        7.4844274037        6.7020188630
  H         5.6412342818        6.5636274021        6.6577387346
  H         5.6438937473        8.4313874843        6.6565885118
  H         6.7687780127        7.4642301986        5.6981469867
  C         7.5128982963        7.5019368336        7.5976902350
  H         7.3804247577        6.6404571029        8.4469044499
  H         7.3788718272        8.3564578864        8.4614860052
  C         8.8436042042        7.4936257583        6.6467718360
  O         8.5187569497        7.3428595559        5.3733875052
  O         9.8979937683        7.6269449237        7.2207744455
      10
 i =      480, time =       18.384, E =       -49.7701742270
  N         6.3246835731        7.4843700898        6.7023497816
  H         5.6396560944        6.5605904931        6.6569826112
  H         5.6425065767        8.4339425930        6.6555904284
  H         6.7687278945        7.4623232509        5.6972464082
  C         7.5128701755        7.5019772782        7.5977631510
  H         7.3814620682        6.6406193714        8.4501696556
  H         7.3797780451        8.3560343263        8.4650135432
  C         8.8430532701        7.4936275969        6.6465016421
  O         8.5201884663        7.3426505349        5.3736646394
  O         9.8980938477        7.6277535915        7.2212125974
      10
 i =      481, time =       18.422, E =       -49.6148807675
  N         6.3250073433        7.4843230232        6.7026659373
  H         5.6381210748        6.5574090690        6.6561187636
  H         5.6410206357        8.4366572044        6.6545909667
  H         6.7688396519        7.4603204256        5.6961840405
  C         7.5128422574        7.5020149856        7.5978449073
  H         7.3826204033        6.6407246606        8.4535044228
  H         7.3808116951        8.3557372000        8.4687965377
  C         8.8425028216        7.4936240274        6.6462279403
  O         8.5216004900        7.3424273163        5.3739736386
  O         9.8982441635        7.6285358911        7.2216814992
      10
 i =      482, time =       18.461, E =       -49.4656748792
  N         6.3253565260        7.4842788392        6.7029777516
  H         5.6364875807        6.5540968714        6.6552474254
  H         5.6395691903        8.4394712184        6.6535001423
  H         6.7690332895        7.4582416860        5.6950462018
  C         7.5127930241        7.5020542838        7.5979217457
  H         7.3838439010        6.6407756136        8.4569644192
  H         7.3818715052        8.3554467572        8.4725861534
  C         8.8419248258        7.4936268527        6.6459580616
  O         8.5230199928        7.3422021335        5.3742680487
  O         9.8984297040        7.6293188772        7.2221812685
      10
 i =      483, time =       18.499, E =       -49.3352812794
  N         6.3256871833        7.4842445550        6.7032777423
  H         5.6348832367        6.5506347375        6.6542784590
  H         5.6380165411        8.4424651892        6.6523990702
  H         6.7693836553        7.4560462302        5.6937485376
  C         7.5127440545        7.5020968513        7.5980084564
  H         7.3851856605        6.6407485970        8.4605298309
  H         7.3830591232        8.3552926776        8.4766250654
  C         8.8413492871        7.4936230575        6.6456813943
  O         8.5244119469        7.3419721682        5.3745953049
  O         9.8986621823        7.6300786183        7.2227082971
      10
 i =      484, time =       18.537, E =       -49.2122464501
  N         6.3260417393        7.4842124944        6.7035695661
  H         5.6331872556        6.5470186099        6.6532980197
  H         5.6364632538        8.4455908314        6.6512200350
  H         6.7698305125        7.4537901367        5.6923812872
  C         7.5126747626        7.5021328524        7.5980848282
  H         7.3865866762        6.6406808595        8.4642423830
  H         7.3842679701        8.3551556362        8.4807017221
  C         8.8407520747        7.4936276318        6.6454146156
  O         8.5258112958        7.3417331773        5.3749087821
  O         9.8989335989        7.6308371954        7.2232665251
      10
 i =      485, time =       18.576, E =       -49.1094535632
  N         6.3263875552        7.4841872531        6.7038567307
  H         5.6314983208        6.5432445413        6.6522239366
  H         5.6348129388        8.4489092853        6.6500336994
  H         6.7704206057        7.4514192233        5.6908792597
  C         7.5126026956        7.5021768546        7.5981750105
  H         7.3881128648        6.6405228916        8.4680943730
  H         7.3856065406        8.3551565456        8.4850221368
  C         8.8401566755        7.4936254558        6.6451388068
  O         8.5271763476        7.3415002932        5.3752508710
  O         9.8992492658        7.6315731325        7.2238522656
      10
 i =      486, time =       18.614, E =       -49.0112940885
  N         6.3267542014        7.4841581877        6.7041372452
  H         5.6297170277        6.5392806775        6.6511266568
  H         5.6331210369        8.4524036292        6.6487791486
  H         6.7710927837        7.4489788605        5.6893187005
  C         7.5125118244        7.5022093406        7.5982521390
  H         7.3896896361        6.6403349501        8.4720939705
  H         7.3869737712        8.3551915110        8.4893961536
  C         8.8395468295        7.4936319855        6.6448693187
  O         8.5285490977        7.3412522462        5.3755805432
  O         9.8996038450        7.6323058294        7.2244755676
      10
 i =      487, time =       18.652, E =       -48.9270828350
  N         6.3271203704        7.4841293651        6.7044197413
  H         5.6279136982        6.5351557824        6.6499569488
  H         5.6313297696        8.4560958650        6.6475273760
  H         6.7719031252        7.4464582632        5.6876647474
  C         7.5124143739        7.5022500828        7.5983435274
  H         7.3913900213        6.6400446492        8.4762659206
  H         7.3884602875        8.3553654801        8.4940052118
  C         8.8389396813        7.4936336383        6.6445870564
  O         8.5298859680        7.3410172162        5.3759346175
  O         9.8999973028        7.6330144513        7.2251319708
      10
 i =      488, time =       18.690, E =       -48.8458434969
  N         6.3275017855        7.4840854726        6.7046967768
  H         5.6260179363        6.5307947731        6.6487481785
  H         5.6294625473        8.4600019051        6.6462148448
  H         6.7727947729        7.4438460326        5.6859214847
  C         7.5122997017        7.5022800764        7.5984185196
  H         7.3931301682        6.6397323917        8.4805779617
  H         7.3899816414        8.3555888656        8.4986836850
  C         8.8383242659        7.4936408146        6.6443046097
  O         8.5312316949        7.3407621712        5.3762749725
  O         9.9004287576        7.6337205313        7.2258301280
      10
 i =      489, time =       18.729, E =       -48.7814274983
  N         6.3278875704        7.4840335352        6.7049762097
  H         5.6240601868        6.5262755957        6.6474848049
  H         5.6274973779        8.4641247328        6.6449122705
  H         6.7738343556        7.4411916194        5.6841315542
  C         7.5121804571        7.5023170003        7.5985037905
  H         7.3949910121        6.6393118433        8.4850890174
  H         7.3915957062        8.3559493674        8.5035578037
  C         8.8377129153        7.4936458683        6.6440084821
  O         8.5325402545        7.3405199459        5.3766385074
  O         9.9008940414        7.6343988402        7.2265648488
      10
 i =      490, time =       18.767, E =       -48.7177115809
  N         6.3282830133        7.4839592401        6.7052556473
  H         5.6220106970        6.5215027727        6.6461792502
  H         5.6254341955        8.4684675322        6.6435445133
  H         6.7749813022        7.4384382590        5.6822371353
  C         7.5120491819        7.5023480261        7.5985690432
  H         7.3968800416        6.6388768130        8.4897274631
  H         7.3932516490        8.3563703116        8.5085200701
  C         8.8370977640        7.4936508998        6.6437015101
  O         8.5338589266        7.3402560280        5.3769872047
  O         9.9013968015        7.6350759311        7.2273400921
      10
 i =      491, time =       18.805, E =       -48.6721325110
  N         6.3286862225        7.4838733555        6.7055320795
  H         5.6198650180        6.5165713543        6.6448267254
  H         5.6232733265        8.4730456243        6.6421931437
  H         6.7762627359        7.4356423810        5.6803154268
  C         7.5119135295        7.5023858261        7.5986462459
  H         7.3988875614        6.6383309574        8.4945772896
  H         7.3949763896        8.3569132897        8.5136158188
  C         8.8364856492        7.4936574721        6.6433851908
  O         8.5351408966        7.3400013230        5.3773585223
  O         9.9019277178        7.6357225350        7.2281542766
      10
 i =      492, time =       18.844, E =       -48.6242941474
  N         6.3290943290        7.4837617046        6.7058143824
  H         5.6176192592        6.5113937164        6.6434432293
  H         5.6209927568        8.4778460506        6.6407672606
  H         6.7776582147        7.4327843185        5.6783072055
  C         7.5117678217        7.5024233582        7.5986963590
  H         7.4009129203        6.6377756327        8.4995360717
  H         7.3967592894        8.3575199461        8.5188088714
  C         8.8358772102        7.4936564933        6.6430443565
  O         8.5364326353        7.3397244766        5.3777144546
  O         9.9024948965        7.6363689977        7.2290138404
      10
 i =      493, time =       18.882, E =       -48.5910127166
  N         6.3295095527        7.4836374159        6.7060878809
  H         5.6152593893        6.5060568103        6.6420158300
  H         5.6186047847        8.4829021573        6.6393698806
  H         6.7791700427        7.4298558697        5.6762752811
  C         7.5116171389        7.5024646621        7.5987604198
  H         7.4030407542        6.6371217865        8.5046992958
  H         7.3985885192        8.3582191870        8.5240666037
  C         8.8352723231        7.4936612278        6.6426943367
  O         8.5376926426        7.3394510668        5.3780935025
  O         9.9030835585        7.6369852391        7.2299153418
      10
 i =      494, time =       18.920, E =       -48.5523203704
  N         6.3299216184        7.4834872901        6.7063655464
  H         5.6127874324        6.5004990041        6.6405736278
  H         5.6160648423        8.4881929333        6.6378968726
  H         6.7808007159        7.4269215883        5.6741409403
  C         7.5114573502        7.5025091500        7.5987868292
  H         7.4051776527        6.6364651429        8.5099356368
  H         7.4004994401        8.3589804152        8.5294068129
  C         8.8346781232        7.4936541168        6.6423098040
  O         8.5389580140        7.3391537868        5.3784547418
  O         9.9037101510        7.6376022354        7.2308647973
      10
 i =      495, time =       18.959, E =       -48.5271694933
  N         6.3303356555        7.4833259284        6.7066354950
  H         5.6101891238        6.4947837444        6.6391008695
  H         5.6134219506        8.4937371826        6.6364611453
  H         6.7825457971        7.4238815610        5.6720224554
  C         7.5112988618        7.5025528208        7.5988342890
  H         7.4073924559        6.6357254188        8.5153529280
  H         7.4024303234        8.3598071565        8.5347509582
  C         8.8340887384        7.4936554566        6.6419125595
  O         8.5401976186        7.3388530095        5.3788409014
  O         9.9043526264        7.6381908264        7.2318546492
      10
 i =      496, time =       18.997, E =       -48.4904865815
  N         6.3307398110        7.4831475996        6.7069101357
  H         5.6074674329        6.4888824691        6.6376096349
  H         5.6106023677        8.4995145428        6.6349661737
  H         6.7844046000        7.4208887402        5.6697719766
  C         7.5111310163        7.5025996443        7.5988395742
  H         7.4096151643        6.6349631206        8.5208140582
  H         7.4044708181        8.3607012330        8.5401566069
  C         8.8335117777        7.4936444001        6.6414778868
  O         8.5414373550        7.3385303742        5.3792068141
  O         9.9050358280        7.6387798119        7.2328870531
      10
 i =      497, time =       19.035, E =       -48.4638443492
  N         6.3311492598        7.4829617613        6.7071769181
  H         5.6045921594        6.4828395125        6.6361001551
  H         5.6076838446        8.5055041268        6.6335076824
  H         6.7863410446        7.4177829516        5.6675857536
  C         7.5109683423        7.5026464690        7.5988744636
  H         7.4118931109        6.6341142093        8.5264184828
  H         7.4065093416        8.3616538233        8.5455228519
  C         8.8329390920        7.4936418873        6.6410271356
  O         8.5426587256        7.3381962124        5.3795971413
  O         9.9057329394        7.6393436419        7.2339596278
      10
 i =      498, time =       19.073, E =       -48.4224850761
  N         6.3315530419        7.4827666097        6.7074576697
  H         5.6015845086        6.4766274781        6.6345730969
  H         5.6045497747        8.5117349153        6.6320291272
  H         6.7883656353        7.4147311111        5.6652864835
  C         7.5107916838        7.5026959549        7.5988663938
  H         7.4141779319        6.6332191510        8.5320497312
  H         7.4086684600        8.3626797035        8.5509479454
  C         8.8323765759        7.4936285865        6.6405490128
  O         8.5438734671        7.3378452526        5.3799685018
  O         9.9064712122        7.6399098384        7.2350702415
      10
 i =      499, time =       19.112, E =       -48.3897791389
  N         6.3319601592        7.4825823675        6.7077378600
  H         5.5983866749        6.4703226234        6.6330433339
  H         5.6013214888        8.5181384781        6.6305792511
  H         6.7904055899        7.4116055799        5.6630414515
  C         7.5106210417        7.5027472710        7.5988909203
  H         7.4164936824        6.6322336539        8.5377622290
  H         7.4108059491        8.3637762113        8.5563160881
  C         8.8318197873        7.4936227634        6.6400484445
  O         8.5450799301        7.3374734227        5.3803612855
  O         9.9072217826        7.6404519552        7.2362238786
      10
 i =      500, time =       19.150, E =       -48.3484221324
  N         6.3323735724        7.4823939367        6.7080389344
  H         5.5950585470        6.4638538428        6.6315068647
  H         5.5978443257        8.5247544877        6.6291572155
  H         6.7925401282        7.4085059575        5.6607037772
  C         7.5104343815        7.5027997012        7.5988783515
  H         7.4188203808        6.6311942679        8.5434933032
  H         7.4130441710        8.3649403747        8.5617448016
  C         8.8312702248        7.4936076603        6.6395345948
  O         8.5462644435        7.3370891266        5.3807373014
  O         9.9080124184        7.6409992095        7.2374097178
      10
 i =      501, time =       19.188, E =       -48.3168709176
  N         6.3327830420        7.4822297463        6.7083532638
  H         5.5915241588        6.4573492199        6.6299857739
  H         5.5942911334        8.5314980118        6.6277557243
  H         6.7946493347        7.4053736461        5.6583812041
  C         7.5102571403        7.5028551891        7.5989017250
  H         7.4211492634        6.6300509952        8.5492396817
  H         7.4152519693        8.3661830541        8.5671199194
  C         8.8307316401        7.4935991329        6.6389908504
  O         8.5474513462        7.3366785037        5.3811338685
  O         9.9088130489        7.6415225066        7.2386371919
      10
 i =      502, time =       19.227, E =       -48.2836986932
  N         6.3332115331        7.4820651003        6.7086939158
  H         5.5878678946        6.4507062433        6.6284650506
  H         5.5904689540        8.5384062383        6.6264253983
  H         6.7968439898        7.4022640797        5.6559870680
  C         7.5100626176        7.5029108863        7.5988951543
  H         7.4234907633        6.6288542998        8.5550211842
  H         7.4175238801        8.3674768946        8.5725540260
  C         8.8301961721        7.4935815047        6.6384465864
  O         8.5486026331        7.3362608209        5.3815155566
  O         9.9096534494        7.6420524942        7.2398919124
      10
 i =      503, time =       19.265, E =       -48.2600611301
  N         6.3336333214        7.4819207110        6.7090602138
  H         5.5840102228        6.4440477294        6.6269741682
  H         5.5865679888        8.5453895269        6.6251033497
  H         6.7989824942        7.3991527358        5.6536023347
  C         7.5098788767        7.5029714164        7.5989210291
  H         7.4258124743        6.6275644584        8.5607523484
  H         7.4197746818        8.3688453714        8.5779596539
  C         8.8296720368        7.4935696584        6.6378726805
  O         8.5497618509        7.3358183654        5.3819194857
  O         9.9105021567        7.6425612206        7.2411820901
      10
 i =      504, time =       19.303, E =       -48.2351341566
  N         6.3340761035        7.4817793659        6.7094498014
  H         5.5800337073        6.4372754802        6.6254876090
  H         5.5823842097        8.5525217574        6.6238859691
  H         6.8011700960        7.3960818821        5.6511760910
  C         7.5096788498        7.5030338226        7.5989210254
  H         7.4281470482        6.6262401307        8.5665332573
  H         7.4220509924        8.3702335241        8.5834184125
  C         8.8291467975        7.4935481816        6.6373078717
  O         8.5508809776        7.3353773067        5.3823101340
  O         9.9113901930        7.6430752274        7.2425003771
      10
 i =      505, time =       19.342, E =       -48.2135368428
  N         6.3345067683        7.4816389864        6.7098672218
  H         5.5758919528        6.4304815090        6.6240544558
  H         5.5781026904        8.5596991020        6.6226635877
  H         6.8033014697        7.3930137873        5.6487602619
  C         7.5094886882        7.5031007231        7.5989416157
  H         7.4304523797        6.6248460504        8.5722263190
  H         7.4243141993        8.3716710062        8.5888649085
  C         8.8286304929        7.4935330243        6.6367169095
  O         8.5520026851        7.3349154333        5.3827264364
  O         9.9122862668        7.6435717553        7.2438500474
      10
 i =      506, time =       19.380, E =       -48.1912790243
  N         6.3349536910        7.4815006450        6.7103042256
  H         5.5716185651        6.4235840924        6.6226370651
  H         5.5735736853        8.5670023744        6.6215547255
  H         6.8054566506        7.3900108127        5.6463076374
  C         7.5092865222        7.5031729547        7.5989414384
  H         7.4327483230        6.6234609922        8.5779585978
  H         7.4265693890        8.3730887393        8.5943495986
  C         8.8281097932        7.4935070649        6.6361401593
  O         8.5530811125        7.3344672786        5.3831272682
  O         9.9132169343        7.6440699458        7.2452283591
      10
 i =      507, time =       19.418, E =       -48.1598437608
  N         6.3353810552        7.4813420560        6.7107585529
  H         5.5672256003        6.4166420647        6.6212920923
  H         5.5689028033        8.5743659303        6.6204459489
  H         6.8075950945        7.3870042173        5.6438392774
  C         7.5090884736        7.5032491112        7.5989503403
  H         7.4350158279        6.6220247231        8.5835985236
  H         7.4288096508        8.3745264511        8.5998390815
  C         8.8276030178        7.4934903525        6.6355396658
  O         8.5541533520        7.3339994273        5.3835577423
  O         9.9141561389        7.6445557008        7.2466371832
      10
 i =      508, time =       19.456, E =       -48.1291431434
  N         6.3358199109        7.4811851256        6.7112318507
  H         5.5626870719        6.4095930339        6.6199873295
  H         5.5640594223        8.5818476627        6.6194278870
  H         6.8097152627        7.3840782132        5.6413354066
  C         7.5088868289        7.5033301642        7.5989477961
  H         7.4372426269        6.6206298216        8.5892786175
  H         7.4310065072        8.3759313354        8.6053782702
  C         8.8270893968        7.4934581176        6.6349486674
  O         8.5551824299        7.3335580380        5.3839700346
  O         9.9151247188        7.6450402833        7.2480722865
      10
 i =      509, time =       19.495, E =       -48.0741571312
  N         6.3362389660        7.4810008297        6.7117074389
  H         5.5580856970        6.4024548539        6.6187582788
  H         5.5590199189        8.5894387931        6.6184441338
  H         6.8118510268        7.3811609886        5.6388052975
  C         7.5086824364        7.5034152127        7.5989466572
  H         7.4394428879        6.6191895552        8.5949139805
  H         7.4331887239        8.3773297725        8.6109410127
  C         8.8265966769        7.4934359947        6.6343397157
  O         8.5561989856        7.3330929069        5.3844149444
  O         9.9160991514        7.6455205347        7.2495351430
      10
 i =      510, time =       19.533, E =       -48.0253869575
  N         6.3366595077        7.4808261357        6.7122004029
  H         5.5533399340        6.3951971455        6.6175988281
  H         5.5539013425        8.5971639823        6.6175212631
  H         6.8139195014        7.3783076167        5.6362341421
  C         7.5084875490        7.5034980868        7.5989383967
  H         7.4415768611        6.6178111387        8.6006219297
  H         7.4352866921        8.3786954859        8.6165872600
  C         8.8260898288        7.4933921128        6.6337282648
  O         8.5571747471        7.3326576105        5.3848414734
  O         9.9170962643        7.6459999275        7.2510209963
      10
 i =      511, time =       19.571, E =       -47.9511545642
  N         6.3370720367        7.4806329639        6.7126822411
  H         5.5485805389        6.3878003367        6.6165063037
  H         5.5485907688        8.6050096297        6.6166506168
  H         6.8160263124        7.3755121593        5.6336382313
  C         7.5082865945        7.5035880926        7.5989308724
  H         7.4436710679        6.6163863701        8.6063377860
  H         7.4373708352        8.3800436409        8.6222916144
  C         8.8256075161        7.4933591606        6.6331074423
  O         8.5581439409        7.3321910723        5.3852960139
  O         9.9180922209        7.6464818458        7.2525311202
      10
 i =      512, time =       19.610, E =       -47.8864036449
  N         6.3374744377        7.4804518209        6.7131889610
  H         5.5437203785        6.3802471753        6.6155108996
  H         5.5432795791        8.6130334422        6.6158408450
  H         6.8180420995        7.3727411692        5.6309548696
  C         7.5080987472        7.5036679282        7.5989175755
  H         7.4456930361        6.6150381499        8.6121823314
  H         7.4393321212        8.3813891628        8.6281486516
  C         8.8251012626        7.4933031817        6.6324760720
  O         8.5590736237        7.3317470882        5.3857317664
  O         9.9191063046        7.6469624751        7.2540589078
      10
 i =      513, time =       19.648, E =       -47.8048121776
  N         6.3378747281        7.4802636300        6.7136744712
  H         5.5388191677        6.3725119940        6.6145693054
  H         5.5378183582        8.6211887147        6.6150924196
  H         6.8201073997        7.3700900188        5.6282138977
  C         7.5079017393        7.5037592270        7.5989100656
  H         7.4476415139        6.6136369193        8.6180995897
  H         7.4412920091        8.3827402649        8.6341196970
  C         8.8246195421        7.4932579832        6.6318386336
  O         8.5600160028        7.3312665655        5.3861873269
  O         9.9201137259        7.6474456234        7.2556092291
      10
 i =      514, time =       19.686, E =       -47.7300682482
  N         6.3382638982        7.4800839292        6.7141951086
  H         5.5339005576        6.3645819527        6.6137345860
  H         5.5324034002        8.6295605549        6.6144080547
  H         6.8220943596        7.3674437253        5.6253600984
  C         7.5077102471        7.5038328580        7.5988982768
  H         7.4495417835        6.6123106514        8.6241927665
  H         7.4431035541        8.3841174755        8.6403064811
  C         8.8241029588        7.4931953618        6.6311924172
  O         8.5609277127        7.3307976979        5.3866237142
  O         9.9211387490        7.6479218214        7.2571689923
      10
 i =      515, time =       19.725, E =       -47.6550741717
  N         6.3386487435        7.4799027939        6.7147008348
  H         5.5288954621        6.3564708718        6.6129648588
  H         5.5268947774        8.6380891997        6.6138028351
  H         6.8240938051        7.3649480225        5.6223903603
  C         7.5075079485        7.5039208995        7.5988933479
  H         7.4513418520        6.6109542379        8.6304168695
  H         7.4449085204        8.3855235799        8.6466432019
  C         8.8236070205        7.4931402596        6.6305328472
  O         8.5618702692        7.3302893048        5.3870728249
  O         9.9221599773        7.6483937358        7.2587482701
      10
 i =      516, time =       19.763, E =       -47.5803436327
  N         6.3390279796        7.4797203827        6.7152440200
  H         5.5239193849        6.3481373366        6.6122798381
  H         5.5214389824        8.6468025279        6.6132476333
  H         6.8260715003        7.3624728530        5.6193414171
  C         7.5073052647        7.5039923238        7.5988862081
  H         7.4531072270        6.6096539437        8.6368263729
  H         7.4465657755        8.3869421363        8.6532191602
  C         8.8230656879        7.4930730765        6.6298770084
  O         8.5627961760        7.3297830250        5.3875043159
  O         9.9232032250        7.6488534660        7.2603320168
      10
 i =      517, time =       19.801, E =       -47.5145591450
  N         6.3394090851        7.4795457381        6.7157917101
  H         5.5188732320        6.3396592384        6.6116804714
  H         5.5159491507        8.6556891538        6.6127790213
  H         6.8279726328        7.3601401316        5.6161514010
  C         7.5070868560        7.5040728010        7.5988807502
  H         7.4547737124        6.6083568965        8.6434187116
  H         7.4481722521        8.3884229419        8.6599429795
  C         8.8225419835        7.4930115263        6.6291943170
  O         8.5637625970        7.3292367543        5.3879395033
  O         9.9242519628        7.6493020224        7.2619265916
      10
 i =      518, time =       19.839, E =       -47.4536973930
  N         6.3397801585        7.4793701708        6.7163644607
  H         5.5138661172        6.3309876996        6.6111470804
  H         5.5104788095        8.6647001774        6.6123481347
  H         6.8298887123        7.3578530870        5.6129182685
  C         7.5068663349        7.5041449085        7.5988789124
  H         7.4563973212        6.6070762880        8.6501716712
  H         7.4496724266        8.3898812035        8.6668930119
  C         8.8219699781        7.4929425863        6.6285227592
  O         8.5647165902        7.3286851441        5.3883581941
  O         9.9253266757        7.6497357314        7.2635304794
      10
 i =      519, time =       19.878, E =       -47.4088710282
  N         6.3401594798        7.4792083971        6.7169518201
  H         5.5088516412        6.3222517246        6.6107276528
  H         5.5050373381        8.6738617908        6.6119980071
  H         6.8316679671        7.3556664153        5.6095182415
  C         7.5066228284        7.5042163586        7.5988728564
  H         7.4579474912        6.6058239435        8.6571093176
  H         7.4510818968        8.3914345193        8.6739635531
  C         8.8214207481        7.4928831392        6.6278228518
  O         8.5657116507        7.3281016948        5.3887746949
  O         9.9264177331        7.6501524477        7.2651394510
      10
 i =      520, time =       19.916, E =       -47.3650630155
  N         6.3405175842        7.4790436227        6.7175432018
  H         5.5038549312        6.3133757074        6.6103585801
  H         5.4995829157        8.6830778948        6.6116873921
  H         6.8334839530        7.3535515440        5.6060928109
  C         7.5063775162        7.5042815801        7.5988760586
  H         7.4594224000        6.6045591665        8.6641719292
  H         7.4524202278        8.3929445596        8.6811973918
  C         8.8208305908        7.4928220553        6.6271241016
  O         8.5666816968        7.3275035803        5.3891712782
  O         9.9275316912        7.6505560215        7.2667633271
      10
 i =      521, time =       19.954, E =       -47.3230787476
  N         6.3408796778        7.4788782683        6.7181350389
  H         5.4988698899        6.3044745132        6.6101074204
  H         5.4941910432        8.6923700091        6.6114573154
  H         6.8351696225        7.3514781448        5.6023985121
  C         7.5061023779        7.5043443503        7.5988626025
  H         7.4608472280        6.6033424583        8.6713861760
  H         7.4536631000        8.3945370397        8.6885154156
  C         8.8202713238        7.4927711559        6.6264080609
  O         8.5676774614        7.3268898720        5.3895674208
  O         9.9286692632        7.6509358748        7.2683886965
      10
 i =      522, time =       19.993, E =       -47.2653952972
  N         6.3412183118        7.4787105995        6.7187101137
  H         5.4938705878        6.2954841555        6.6099208365
  H         5.4887812387        8.7016720181        6.6112740493
  H         6.8368901759        7.3494511097        5.5986646874
  C         7.5058206609        7.5043987439        7.5988623440
  H         7.4621601508        6.6021104164        8.6786716689
  H         7.4548215433        8.3960698822        8.6959135580
  C         8.8196847713        7.4927201684        6.6256698514
  O         8.5686292499        7.3262543122        5.3899433959
  O         9.9298195386        7.6513123812        7.2700269407
      10
 i =      523, time =       20.031, E =       -47.1871075025
  N         6.3415606576        7.4785367207        6.7192733735
  H         5.4888858262        6.2864803062        6.6098127115
  H         5.4833844033        8.7109806868        6.6111722849
  H         6.8385153830        7.3474524339        5.5946062393
  C         7.5055131206        7.5044543511        7.5988339500
  H         7.4634466033        6.6009448978        8.6860384467
  H         7.4558875098        8.3976265751        8.7033552844
  C         8.8191329442        7.4926768587        6.6249318876
  O         8.5695865695        7.3256226379        5.3903217917
  O         9.9309930262        7.6516627940        7.2716584863
      10
 i =      524, time =       20.069, E =       -47.0857692534
  N         6.3418843008        7.4783700504        6.7198076032
  H         5.4838622402        6.2774256234        6.6098264508
  H         5.4779783670        8.7203305721        6.6111279768
  H         6.8401692034        7.3454137856        5.5904187846
  C         7.5051885457        7.5045064997        7.5988232194
  H         7.4646020107        6.5997823585        8.6934472243
  H         7.4568617537        8.3991026937        8.7108125652
  C         8.8185584634        7.4926288616        6.6241604638
  O         8.5704849628        7.3249629920        5.3906817669
  O         9.9321632640        7.6520277719        7.2732999508
      10
 i =      525, time =       20.108, E =       -46.9553790972
  N         6.3422179416        7.4781971650        6.7203412731
  H         5.4788352643        6.2683417196        6.6098733770
  H         5.4725285920        8.7296402206        6.6111640200
  H         6.8417174539        7.3434194724        5.5859593478
  C         7.5048489057        7.5045598049        7.5987909602
  H         7.4657378069        6.5986874529        8.7008565779
  H         7.4577334856        8.4005717149        8.7182958478
  C         8.8180124392        7.4925854466        6.6234052659
  O         8.5713711297        7.3243191070        5.3910431300
  O         9.9333459203        7.6523726631        7.2749289441
      10
 i =      526, time =       20.146, E =       -46.7951273789
  N         6.3425476537        7.4780296907        6.7208427810
  H         5.4737490858        6.2591983159        6.6100900432
  H         5.4670712647        8.7390270169        6.6112911112
  H         6.8432844563        7.3413026737        5.5812287386
  C         7.5044902489        7.5046166715        7.5987732074
  H         7.4667504510        6.5976204411        8.7083142306
  H         7.4585459745        8.4019596487        8.7257827773
  C         8.8174420009        7.4925299319        6.6226232753
  O         8.5721993002        7.3236390948        5.3913879246
  O         9.9345194947        7.6527492855        7.2765626958
      10
 i =      527, time =       20.184, E =       -46.6193841840
  N         6.3428809273        7.4778546967        6.7213631577
  H         5.4686149452        6.2499756393        6.6103196263
  H         5.4615405470        8.7484032480        6.6114954059
  H         6.8447326234        7.3392334621        5.5763115635
  C         7.5041235855        7.5046724672        7.5987480270
  H         7.4677459761        6.5966079595        8.7157103970
  H         7.4592411035        8.4033414524        8.7332835378
  C         8.8168916053        7.4924802235        6.6218546362
  O         8.5729950956        7.3229741337        5.3917221880
  O         9.9356916430        7.6531130605        7.2781896897
      10
 i =      528, time =       20.222, E =       -46.4307397523
  N         6.3432215836        7.4776835134        6.7218645636
  H         5.4634092522        6.2406499395        6.6107264565
  H         5.4559458185        8.7578843170        6.6118058333
  H         6.8461841607        7.3369962367        5.5710212648
  C         7.5037455064        7.5047385202        7.5987305605
  H         7.4686291600        6.5956132542        8.7232264888
  H         7.4598974922        8.4046617536        8.7408489310
  C         8.8163178912        7.4924140377        6.6210733548
  O         8.5737504374        7.3222712004        5.3920445057
  O         9.9368705905        7.6535159032        7.2798104398
      10
 i =      529, time =       20.261, E =       -46.2664518208
  N         6.3435548547        7.4775076396        6.7223893808
  H         5.4581203115        6.2312060048        6.6111615087
  H         5.4502831031        8.7674619347        6.6121754708
  H         6.8475483408        7.3347814312        5.5656157905
  C         7.5033559667        7.5048092749        7.5987145209
  H         7.4694846409        6.5946525894        8.7306623110
  H         7.4604380256        8.4060010826        8.7484324786
  C         8.8157512963        7.4923566463        6.6202837831
  O         8.5744669750        7.3215762747        5.3923328429
  O         9.9380406374        7.6539087572        7.2814349863
      10
 i =      530, time =       20.299, E =       -46.1340740640
  N         6.3439036292        7.4773315602        6.7229189257
  H         5.4527351771        6.2215890986        6.6117570170
  H         5.4444739784        8.7771550444        6.6126613258
  H         6.8488979749        7.3324367832        5.5598489015
  C         7.5029629379        7.5048876839        7.5986990672
  H         7.4702334358        6.5936835456        8.7382657389
  H         7.4609104686        8.4072862087        8.7561387789
  C         8.8151696327        7.4922855375        6.6194974425
  O         8.5751631745        7.3208484753        5.3926107446
  O         9.9392350168        7.6543391876        7.2830446012
      10
 i =      531, time =       20.337, E =       -46.0460931494
  N         6.3442290707        7.4771536737        6.7234617360
  H         5.4472245384        6.2118158984        6.6124179964
  H         5.4385971923        8.7870530323        6.6131950670
  H         6.8502353393        7.3300817846        5.5539794792
  C         7.5025624546        7.5049659375        7.5986848497
  H         7.4709307213        6.5927165271        8.7458486149
  H         7.4612959049        8.4085851491        8.7638968190
  C         8.8145751504        7.4922229781        6.6186954770
  O         8.5758293316        7.3201200329        5.3928372927
  O         9.9404207579        7.6547570032        7.2846624704
      10
 i =      532, time =       20.376, E =       -45.9915062755
  N         6.3445698524        7.4769717211        6.7240168292
  H         5.4415703946        6.2018390584        6.6132272868
  H         5.4325467058        8.7970747578        6.6138446493
  H         6.8515850202        7.3276776550        5.5478404454
  C         7.5021666234        7.5050473787        7.5986681316
  H         7.4715301378        6.5917309950        8.7536023600
  H         7.4615798748        8.4098437881        8.7718186221
  C         8.8139829455        7.4921506225        6.6178950434
  O         8.5764861301        7.3193578477        5.3930480032
  O         9.9416315964        7.6552032707        7.2862621129
      10
 i =      533, time =       20.414, E =       -45.9608524441
  N         6.3448772057        7.4767881099        6.7245747224
  H         5.4357643091        6.1916636837        6.6141300063
  H         5.4264096663        8.8072832404        6.6145393006
  H         6.8529865333        7.3252763633        5.5416446556
  C         7.5017718314        7.5051308324        7.5986484601
  H         7.4720556603        6.5907619617        8.7614168612
  H         7.4618120341        8.4110976161        8.7798726680
  C         8.8133657236        7.4920853341        6.6170912201
  O         8.5771245166        7.3185831921        5.3932128583
  O         9.9428447663        7.6556297694        7.2878616962
      10
 i =      534, time =       20.452, E =       -45.9500477035
  N         6.3451961883        7.4766071423        6.7251443690
  H         5.4297502722        6.1813352862        6.6151596533
  H         5.4201501481        8.8176161910        6.6153363919
  H         6.8544324459        7.3228312234        5.5352552850
  C         7.5013775551        7.5052207694        7.5986307062
  H         7.4725060503        6.5897832777        8.7693807271
  H         7.4619460089        8.4123447875        8.7881360143
  C         8.8127709068        7.4920136010        6.6162821150
  O         8.5777602764        7.3177692431        5.3933484176
  O         9.9440672557        7.6560700416        7.2894414778
      10
 i =      535, time =       20.491, E =       -45.9595365960
  N         6.3454842819        7.4764269438        6.7257263048
  H         5.4235952166        6.1708117016        6.6162918666
  H         5.4138063887        8.8280260102        6.6161870968
  H         6.8559114511        7.3204194770        5.5288866116
  C         7.5009941736        7.5053153425        7.5986123798
  H         7.4728790751        6.5888388259        8.7774926056
  H         7.4620453890        8.4135716869        8.7965708867
  C         8.8121595189        7.4919481273        6.6154721429
  O         8.5783789608        7.3169299283        5.3934520828
  O         9.9453035237        7.6564889797        7.2910082458
      10
 i =      536, time =       20.529, E =       -45.9779181701
  N         6.3457740649        7.4762581235        6.7263225301
  H         5.4172435774        6.1602232531        6.6175222620
  H         5.4073905237        8.8385076222        6.6171132401
  H         6.8574317389        7.3178820442        5.5223647450
  C         7.5006123465        7.5054136051        7.5986053391
  H         7.4732029547        6.5878623371        8.7857364972
  H         7.4620439141        8.4148058255        8.8052086861
  C         8.8115779413        7.4918789255        6.6146613335
  O         8.5790038765        7.3160497420        5.3935171429
  O         9.9465280377        7.6569156463        7.2925536433
      10
 i =      537, time =       20.567, E =       -45.9929415027
  N         6.3460448817        7.4760908367        6.7269385065
  H         5.4107641584        6.1495166817        6.6188698849
  H         5.4009146342        8.8489745021        6.6181098800
  H         6.8589501118        7.3153899891        5.5159417569
  C         7.5002495957        7.5055242459        7.5985991004
  H         7.4734422178        6.5869427599        8.7941550302
  H         7.4620208533        8.4160318273        8.8139817488
  C         8.8110142966        7.4918101745        6.6138340966
  O         8.5795924982        7.3151430641        5.3935579049
  O         9.9477690743        7.6573306696        7.2940878366
      10
 i =      538, time =       20.605, E =       -45.9812000148
  N         6.3463109769        7.4759360934        6.7275729459
  H         5.4041405664        6.1387881813        6.6202991071
  H         5.3943964152        8.8594340544        6.6191504243
  H         6.8604895206        7.3127120184        5.5093650620
  C         7.4998925128        7.5056364856        7.5986069338
  H         7.4736322668        6.5859307271        8.8027027846
  H         7.4618573941        8.4172798455        8.8228837620
  C         8.8104779025        7.4917415761        6.6130158350
  O         8.5801823866        7.3142015745        5.3935539045
  O         9.9489890082        7.6577504116        7.2956037209
      10
 i =      539, time =       20.644, E =       -45.9413411906
  N         6.3465662820        7.4757882051        6.7282092565
  H         5.3974019904        6.1280570690        6.6218289558
  H         5.3878391721        8.8698650418        6.6202785763
  H         6.8620468709        7.3100607366        5.5028877033
  C         7.4995445817        7.5057551009        7.5986089321
  H         7.4737333143        6.5849937948        8.8113918922
  H         7.4616848736        8.4185390831        8.8318369098
  C         8.8099862493        7.4916555352        6.6121585018
  O         8.5807023712        7.3132504886        5.3935208018
  O         9.9502197058        7.6581723381        7.2971207248
      10
 i =      540, time =       20.682, E =       -45.8907800957
  N         6.3468162567        7.4756319201        6.7288603225
  H         5.3905875117        6.1172747397        6.6234546408
  H         5.3812804992        8.8802532365        6.6214561212
  H         6.8636245113        7.3072366344        5.4962385974
  C         7.4991957872        7.5058771711        7.5986230511
  H         7.4737646708        6.5839173746        8.8202044014
  H         7.4613595666        8.4198026289        8.8408308369
  C         8.8095197270        7.4915715635        6.6113127908
  O         8.5812118743        7.3122895879        5.3934420402
  O         9.9514379199        7.6585963189        7.2986259277
      10
 i =      541, time =       20.720, E =       -45.8130289126
  N         6.3470480200        7.4754815223        6.7294942030
  H         5.3837010697        6.1065704662        6.6251536776
  H         5.3746944045        8.8906540066        6.6226957919
  H         6.8652178877        7.3043657542        5.4895613151
  C         7.4988560613        7.5059953729        7.5986351205
  H         7.4737029779        6.5829088970        8.8291331430
  H         7.4610159241        8.4210916830        8.8498115366
  C         8.8090980106        7.4914527826        6.6104293720
  O         8.5816574425        7.3113346851        5.3933190936
  O         9.9526501915        7.6590381203        7.3001278572
      10
 i =      542, time =       20.759, E =       -45.7249252768
  N         6.3472732587        7.4753102979        6.7301379303
  H         5.3768173189        6.0957782232        6.6269558300
  H         5.3681402397        8.9010750348        6.6240057725
  H         6.8668582950        7.3013145305        5.4826754887
  C         7.4985073990        7.5061165935        7.5986618460
  H         7.4735871283        6.5817279346        8.8381724401
  H         7.4605351305        8.4223955068        8.8588221161
  C         8.8086922217        7.4913339982        6.6095648106
  O         8.5820808621        7.3103879542        5.3931637562
  O         9.9538597509        7.6594809884        7.3016174488
      10
 i =      543, time =       20.797, E =       -45.6071016891
  N         6.3474746091        7.4751439481        6.7307778321
  H         5.3699671302        6.0850199698        6.6288267621
  H         5.3615873165        8.9115392373        6.6253537918
  H         6.8684964847        7.2981475455        5.4756711961
  C         7.4981775840        7.5062317659        7.5986969418
  H         7.4733916541        6.5805825920        8.8473203061
  H         7.4599848511        8.4237567521        8.8677490340
  C         8.8083100085        7.4911879255        6.6086892270
  O         8.5824942647        7.3094355229        5.3929588417
  O         9.9550451608        7.6599503828        7.3030784632
      10
 i =      544, time =       20.835, E =       -45.4902594659
  N         6.3476576481        7.4749684895        6.7314477976
  H         5.3631331696        6.0741556652        6.6307708217
  H         5.3550968807        8.9221232385        6.6267552945
  H         6.8701937719        7.2947900128        5.4684125633
  C         7.4978299083        7.5063462575        7.5987373272
  H         7.4731431037        6.5792769980        8.8565436228
  H         7.4593225516        8.4251715888        8.8767394821
  C         8.8079449984        7.4910422532        6.6078252479
  O         8.5828731789        7.3084810756        5.3927401346
  O         9.9562267110        7.6604159889        7.3045230232
      10
 i =      545, time =       20.874, E =       -45.3899595267
  N         6.3478219485        7.4747906421        6.7321265795
  H         5.3563997296        6.0632074285        6.6327791786
  H         5.3486520256        8.9327771465        6.6282305656
  H         6.8719342129        7.2913030364        5.4609604807
  C         7.4974862144        7.5064587286        7.5987777658
  H         7.4728119713        6.5779826289        8.8658068249
  H         7.4585581119        8.4266797037        8.8856490764
  C         8.8075781435        7.4908958068        6.6069728427
  O         8.5832928112        7.3074930672        5.3924822483
  O         9.9573796810        7.6609039030        7.3059273541
      10
 i =      546, time =       20.912, E =       -45.3023628251
  N         6.3479595533        7.4746206742        6.7328342244
  H         5.3496638337        6.0521070673        6.6348429092
  H         5.3422703859        8.9435936416        6.6297243684
  H         6.8737112292        7.2876724017        5.4531880342
  C         7.4971162886        7.5065714988        7.5988174196
  H         7.4724161463        6.5765398406        8.8751491613
  H         7.4576834539        8.4282329681        8.8946188495
  C         8.8072321363        7.4907545576        6.6061168594
  O         8.5836798855        7.3064918236        5.3922267994
  O         9.9585211791        7.6613780243        7.3073099152
      10
 i =      547, time =       20.950, E =       -45.2451344912
  N         6.3480776565        7.4744549842        6.7335337438
  H         5.3429689189        6.0408587837        6.6369464107
  H         5.3359568575        8.9545233741        6.6313060934
  H         6.8755783323        7.2839425440        5.4451698556
  C         7.4967275049        7.5066893024        7.5988562842
  H         7.4719370102        6.5750876082        8.8844797521
  H         7.4566999837        8.4299089909        8.9036135442
  C         8.8068713751        7.4906340033        6.6052740668
  O         8.5841090405        7.3054306522        5.3919416515
  O         9.9596342131        7.6618607891        7.3086560269
      10
 i =      548, time =       20.988, E =       -45.1805190007
  N         6.3481768638        7.4743014719        6.7342334847
  H         5.3363249275        6.0294677506        6.6391088798
  H         5.3296795186        8.9655911706        6.6329207770
  H         6.8774497053        7.2800941019        5.4368621372
  C         7.4963124605        7.5067968360        7.5988993928
  H         7.4713736630        6.5734787037        8.8939309160
  H         7.4556093339        8.4315579225        8.9126438780
  C         8.8065340426        7.4905199944        6.6044304142
  O         8.5845062408        7.3043585309        5.3916615153
  O         9.9607361812        7.6623172548        7.3099721312
      10
 i =      549, time =       21.027, E =       -45.1373096947
  N         6.3482663327        7.4741447533        6.7349085950
  H         5.3296681069        6.0179598372        6.6412874581
  H         5.3234245542        8.9767728697        6.6345774138
  H         6.8793871091        7.2761964797        5.4283783721
  C         7.4958682771        7.5069166037        7.5989440303
  H         7.4707535869        6.5718434895        8.9034343754
  H         7.4544332645        8.4333461703        8.9217887873
  C         8.8061824913        7.4904243280        6.6035926948
  O         8.5849017432        7.3032257573        5.3913536362
  O         9.9618101388        7.6627784378        7.3112571412
      10
 i =      550, time =       21.065, E =       -45.0895515387
  N         6.3483394741        7.4739857326        6.7355784918
  H         5.3230647676        6.0063981271        6.6435150788
  H         5.3171763297        8.9880342504        6.6362918795
  H         6.8813327176        7.2721280091        5.4196608971
  C         7.4954099293        7.5070246762        7.5990008682
  H         7.4700327270        6.5700414491        8.9130886674
  H         7.4531614821        8.4351226483        8.9309929287
  C         8.8058472748        7.4903348356        6.6027536269
  O         8.5852650167        7.3020852922        5.3910551965
  O         9.9628758601        7.6632103107        7.3125103035
      10
 i =      551, time =       21.103, E =       -45.0175318645
  N         6.3484114041        7.4738136863        6.7362360112
  H         5.3164482816        5.9947767299        6.6457488725
  H         5.3109117329        8.9993276323        6.6380147191
  H         6.8833069371        7.2680849654        5.4107829317
  C         7.4949290016        7.5071517560        7.5990449071
  H         7.4692533406        6.5681772524        8.9228706209
  H         7.4518228434        8.4370156201        8.9403526394
  C         8.8055129758        7.4902506505        6.6019491386
  O         8.5855969956        7.3009118133        5.3907257570
  O         9.9639145031        7.6636629624        7.3137438757
      10
 i =      552, time =       21.142, E =       -44.9551869530
  N         6.3484756321        7.4736412736        6.7369059397
  H         5.3098086630        5.9832007106        6.6480107297
  H         5.3046130800        9.0106237202        6.6397688360
  H         6.8852841980        7.2638608610        5.4016982883
  C         7.4944479673        7.5072817228        7.5991065367
  H         7.4684049079        6.5661946883        8.9328255898
  H         7.4504021737        8.4390372451        8.9498301291
  C         8.8052072389        7.4901713330        6.6011287611
  O         8.5858843332        7.2997256418        5.3903986108
  O         9.9649416189        7.6641010743        7.3149483106
      10
 i =      553, time =       21.180, E =       -44.8837788696
  N         6.3485174725        7.4734525314        6.7375780107
  H         5.3031426728        5.9716244333        6.6502794448
  H         5.2983030277        9.0218592656        6.6415326957
  H         6.8873315139        7.2597272499        5.3923894346
  C         7.4939478183        7.5074245392        7.5991515019
  H         7.4674666617        6.5640987826        8.9429284620
  H         7.4488857470        8.4411654405        8.9594909824
  C         8.8048981658        7.4900793059        6.6003736007
  O         8.5861527364        7.2985403534        5.3900338006
  O         9.9659470438        7.6645678585        7.3161418545
      10
 i =      554, time =       21.218, E =       -44.8462595204
  N         6.3485532130        7.4732815684        6.7382636501
  H         5.2964062442        5.9601122893        6.6525617017
  H         5.2919188915        9.0330694996        6.6433041456
  H         6.8893990902        7.2553799380        5.3828787468
  C         7.4934445366        7.5075799191        7.5992245451
  H         7.4664864601        6.5618950460        8.9532349579
  H         7.4472986674        8.4435212452        8.9692748163
  C         8.8046110739        7.4899748521        6.5995747058
  O         8.5863807634        7.2973381752        5.3896575088
  O         9.9669428797        7.6650325656        7.3173140715
      10
 i =      555, time =       21.257, E =       -44.8096157955
  N         6.3485640577        7.4731015437        6.7389763445
  H         5.2895873005        5.9486185904        6.6548509893
  H         5.2854865127        9.0441939985        6.6450617620
  H         6.8915622474        7.2511617849        5.3731133234
  C         7.4929280835        7.5077291113        7.5992918900
  H         7.4654149224        6.5595588825        8.9636748467
  H         7.4455987809        8.4459629220        8.9792025874
  C         8.8043006852        7.4898497857        6.5988268905
  O         8.5866065704        7.2961460106        5.3892351897
  O         9.9679246809        7.6655188534        7.3184702092
      10
 i =      556, time =       21.295, E =       -44.7637084025
  N         6.3485552393        7.4729428112        6.7396850646
  H         5.2826718917        5.9371009645        6.6571517427
  H         5.2789647649        9.0553314167        6.6468175607
  H         6.8937197907        7.2467893076        5.3632329803
  C         7.4924139656        7.5078822269        7.5993872722
  H         7.4642340959        6.5570198720        8.9742599452
  H         7.4438387449        8.4486362047        8.9891647467
  C         8.8040017853        7.4897182896        6.5980442245
  O         8.5868207739        7.2949294037        5.3888058303
  O         9.9688997035        7.6660075861        7.3196188037
      10
 i =      557, time =       21.333, E =       -44.7301437933
  N         6.3485341121        7.4727822929        6.7404146416
  H         5.2756206103        5.9255379106        6.6594541419
  H         5.2723612529        9.0664421318        6.6485418429
  H         6.8960510598        7.2425770402        5.3531650850
  C         7.4919064219        7.5080271269        7.5994921258
  H         7.4630224000        6.5543972785        8.9849673566
  H         7.4420080154        8.4514290314        8.9992284044
  C         8.8036972474        7.4895781245        6.5972716079
  O         8.5870024714        7.2937138459        5.3883226711
  O         9.9698596900        7.6665118877        7.3207426823
      10
 i =      558, time =       21.371, E =       -44.7212552657
  N         6.3484814318        7.4726327886        6.7411236708
  H         5.2684507900        5.9138263367        6.6617640299
  H         5.2656577715        9.0776266552        6.6502372375
  H         6.8983857907        7.2383379240        5.3430642750
  C         7.4914221400        7.5081670878        7.5996230781
  H         7.4616754207        6.5515097724        8.9956962089
  H         7.4400799006        8.4544191941        9.0092928200
  C         8.8033935121        7.4894417077        6.5964739289
  O         8.5872030375        7.2924700177        5.3878436426
  O         9.9708230380        7.6670209428        7.3218625150
      10
 i =      559, time =       21.410, E =       -44.7001427732
  N         6.3484197564        7.4724852646        6.7418406148
  H         5.2611456808        5.9020061121        6.6640397267
  H         5.2588773426        9.0888725095        6.6518960004
  H         6.9009088318        7.2342222826        5.3326817883
  C         7.4909547591        7.5083052983        7.5997666774
  H         7.4603089784        6.5485072941        9.0065177338
  H         7.4381413252        8.4576547770        9.0193876112
  C         8.8031187328        7.4893051865        6.5956582247
  O         8.5873620084        7.2912069196        5.3873168008
  O         9.9717704513        7.6675412383        7.3229593702
      10
 i =      560, time =       21.448, E =       -44.6215656780
  N         6.3483183063        7.4723412292        6.7425694251
  H         5.2537204764        5.8900245492        6.6663170793
  H         5.2520339377        9.1002115536        6.6535261443
  H         6.9034841303        7.2301947949        5.3222473807
  C         7.4905085804        7.5084476543        7.5999300780
  H         7.4588357629        6.5452828056        9.0172996766
  H         7.4360609853        8.4610285716        9.0294740411
  C         8.8028441439        7.4891750593        6.5948365095
  O         8.5875576794        7.2899025479        5.3867740301
  O         9.9727290374        7.6680635395        7.3240444910
      10
 i =      561, time =       21.486, E =       -44.4770445597
  N         6.3482007999        7.4721876509        6.7432949875
  H         5.2462003767        5.8778929006        6.6685470971
  H         5.2451324800        9.1116581728        6.6551066007
  H         6.9061690285        7.2262373354        5.3115079776
  C         7.4900639932        7.5085995842        7.6001085317
  H         7.4573064097        6.5418331066        9.0281373103
  H         7.4339932007        8.4647095424        9.0395486290
  C         8.8025978509        7.4890470131        6.5940007856
  O         8.5877191249        7.2885726596        5.3862178090
  O         9.9736742084        7.6685926491        7.3251141017
      10
 i =      562, time =       21.525, E =       -44.3083082866
  N         6.3480405048        7.4720295870        6.7440426968
  H         5.2385920507        5.8656724796        6.6707729285
  H         5.2382105676        9.1231835930        6.6566657160
  H         6.9089246241        7.2224581305        5.3007590803
  C         7.4896215489        7.5087470992        7.6002870108
  H         7.4556702354        6.5382170123        9.0390075875
  H         7.4318273230        8.4685163189        9.0496129576
  C         8.8023526023        7.4889367932        6.5932117817
  O         8.5879120630        7.2872010897        5.3856228583
  O         9.9746151702        7.6691229358        7.3261655789
      10
 i =      563, time =       21.563, E =       -44.1387179557
  N         6.3478821084        7.4718776399        6.7447670704
  H         5.2309640947        5.8533701351        6.6729380641
  H         5.2312565392        9.1347856150        6.6581824278
  H         6.9118245813        7.2187555696        5.2897713373
  C         7.4891592350        7.5089140944        7.6004850274
  H         7.4539864531        6.5342921121        9.0499180575
  H         7.4296929708        8.4726170155        9.0597075077
  C         8.8021458594        7.4888199511        6.5923776100
  O         8.5880876551        7.2858258400        5.3850337053
  O         9.9755614836        7.6696701449        7.3272073072
      10
 i =      564, time =       21.601, E =       -43.9555524628
  N         6.3476993177        7.4717314572        6.7454951199
  H         5.2233034637        5.8410368040        6.6750616406
  H         5.2243102436        9.1464312647        6.6596729138
  H         6.9147629152        7.2151582244        5.2786698638
  C         7.4886879091        7.5090679615        7.6006745779
  H         7.4521912539        6.5302106104        9.0608985016
  H         7.4274737825        8.4769360372        9.0698586437
  C         8.8019355915        7.4887240885        6.5916137963
  O         8.5882743005        7.2844107846        5.3843917072
  O         9.9764894787        7.6702276104        7.3282481270
      10
 i =      565, time =       21.640, E =       -43.7802780215
  N         6.3475333859        7.4715912021        6.7462187165
  H         5.2156593564        5.8287216540        6.6771129097
  H         5.2173912091        9.1580815706        6.6611050354
  H         6.9178356165        7.2116025281        5.2672873271
  C         7.4881785339        7.5092415071        7.6008842126
  H         7.4503932491        6.5258215283        9.0719626131
  H         7.4252925431        8.4814642452        9.0801191048
  C         8.8017365254        7.4885920341        6.5907996071
  O         8.5884591812        7.2829920251        5.3837394323
  O         9.9774272414        7.6708035362        7.3292838292
      10
 i =      566, time =       21.678, E =       -43.5707487632
  N         6.3473536761        7.4714504743        6.7469520879
  H         5.2080351618        5.8164097257        6.6791158034
  H         5.2105280542        9.1696899963        6.6625118377
  H         6.9209730694        7.2081217405        5.2557252956
  C         7.4876620584        7.5094117097        7.6010893801
  H         7.4484786090        6.5212204941        9.0831581066
  H         7.4230062611        8.4862857277        9.0905149143
  C         8.8015196395        7.4884797238        6.5900558858
  O         8.5886485994        7.2815329662        5.3830385947
  O         9.9783543118        7.6713958094        7.3303394877
      10
 i =      567, time =       21.716, E =       -43.4017247896
  N         6.3471550925        7.4712935207        6.7476924059
  H         5.2004569496        5.8041616393        6.6810359626
  H         5.2036993717        9.1812909068        6.6638579965
  H         6.9241991458        7.2046778895        5.2439018058
  C         7.4871266563        7.5095838312        7.6012980910
  H         7.4465510264        6.5163547960        9.0945047704
  H         7.4207698424        8.4912739872        9.1010359725
  C         8.8013155817        7.4883461360        6.5893094862
  O         8.5888381657        7.2800769525        5.3823017778
  O         9.9792817188        7.6720089140        7.3313952026
      10
 i =      568, time =       21.754, E =       -43.2456423295
  N         6.3469343450        7.4711315109        6.7484393418
  H         5.1929536134        5.7918904454        6.6828984517
  H         5.1969537990        9.1928173636        6.6651511714
  H         6.9275018065        7.2012720015        5.2318562050
  C         7.4865850592        7.5097594521        7.6015134103
  H         7.4445115430        6.5111953926        9.1060261285
  H         7.4184680006        8.4965395584        9.1117674930
  C         8.8011099338        7.4882465126        6.5886098324
  O         8.5890353379        7.2786001458        5.3815439148
  O         9.9802135262        7.6726293963        7.3324689550
      10
 i =      569, time =       21.793, E =       -43.1321644555
  N         6.3466846811        7.4709688515        6.7491577561
  H         5.1855313509        5.7796383110        6.6846906793
  H         5.1902397288        9.2043765700        6.6664050425
  H         6.9308323487        7.1979580610        5.2196862979
  C         7.4860321422        7.5099258567        7.6017269205
  H         7.4424411808        6.5058322512        9.1177158620
  H         7.4161948635        8.5020235307        9.1225918554
  C         8.8009590087        7.4881538361        6.5878700541
  O         8.5892019567        7.2771253057        5.3807641256
  O         9.9811410632        7.6732772602        7.3335379591
      10
 i =      570, time =       21.831, E =       -43.0353188837
  N         6.3464272827        7.4708177260        6.7498886049
  H         5.1781329867        5.7672781532        6.6863952311
  H         5.1835964426        9.2159138663        6.6676097130
  H         6.9342985212        7.1946164074        5.2073126717
  C         7.4854594476        7.5100978371        7.6019555144
  H         7.4403181480        6.5001845127        9.1295888029
  H         7.4139381191        8.5077361152        9.1336343304
  C         8.8008086416        7.4880815512        6.5871647053
  O         8.5893674784        7.2756327868        5.3799665086
  O         9.9820726285        7.6739294809        7.3345978781
      10
 i =      571, time =       21.869, E =       -42.9208580517
  N         6.3461277647        7.4706727528        6.7506025210
  H         5.1707940105        5.7548365615        6.6880334317
  H         5.1769896761        9.2275715122        6.6687847931
  H         6.9377921819        7.1913753356        5.1949160707
  C         7.4848968260        7.5102612484        7.6021828214
  H         7.4381406909        6.4943686590        9.1416265318
  H         7.4116876517        8.5136964167        9.1447076868
  C         8.8006769830        7.4880101534        6.5864722594
  O         8.5894752350        7.2741166160        5.3791801187
  O         9.9829925693        7.6746096825        7.3356647030
      10
 i =      572, time =       21.908, E =       -42.8483638213
  N         6.3458380676        7.4705184924        6.7513435127
  H         5.1634841814        5.7422590880        6.6895868499
  H         5.1704450475        9.2392850568        6.6699256806
  H         6.9412997800        7.1881067589        5.1824138651
  C         7.4843084521        7.5104303097        7.6024336622
  H         7.4359259251        6.4882876046        9.1537489485
  H         7.4094781586        8.5198626521        9.1559017480
  C         8.8005765446        7.4879353356        6.5857921676
  O         8.5896172232        7.2725784478        5.3783720499
  O         9.9839131205        7.6752985485        7.3367069836
      10
 i =      573, time =       21.946, E =       -42.7965968202
  N         6.3454957728        7.4703622572        6.7520734594
  H         5.1561764510        5.7295151969        6.6910909857
  H         5.1638757004        9.2511828935        6.6710122048
  H         6.9449207980        7.1848738373        5.1699382757
  C         7.4837093278        7.5105947423        7.6026878932
  H         7.4336763817        6.4820172893        9.1659711393
  H         7.4073042741        8.5261952722        9.1670966719
  C         8.8004538966        7.4878749614        6.5851487942
  O         8.5897344255        7.2710211882        5.3775858974
  O         9.9848300297        7.6760190020        7.3377686480
      10
 i =      574, time =       21.984, E =       -42.8131497347
  N         6.3451565389        7.4702009148        6.7528167497
  H         5.1488865469        5.7166884051        6.6925245515
  H         5.1573342012        9.2631977490        6.6720499099
  H         6.9484872170        7.1816039814        5.1574076686
  C         7.4830771032        7.5107597716        7.6029523128
  H         7.4313846160        6.4755548881        9.1782015711
  H         7.4051817966        8.5327210561        9.1783177219
  C         8.8003803909        7.4878087899        6.5844908652
  O         8.5899096305        7.2694520661        5.3767850789
  O         9.9857492065        7.6767509189        7.3388009041
      10
 i =      575, time =       22.023, E =       -42.8157946742
  N         6.3448056079        7.4700423180        6.7535264331
  H         5.1415406568        5.7037242861        6.6938986623
  H         5.1507421819        9.2753461755        6.6730261475
  H         6.9521066461        7.1783286977        5.1447845995
  C         7.4824471558        7.5109228597        7.6032298904
  H         7.4290840670        6.4689044603        9.1904434323
  H         7.4031322220        8.5393336726        9.1895284925
  C         8.8002715602        7.4877549170        6.5838598740
  O         8.5900580990        7.2678796696        5.3759693417
  O         9.9866810451        7.6775062959        7.3398431121
      10
 i =      576, time =       22.061, E =       -42.7938824859
  N         6.3444558906        7.4698937169        6.7542425854
  H         5.1341246628        5.6907592247        6.6952272982
  H         5.1441257146        9.2876072076        6.6739245776
  H         6.9556772107        7.1749735222        5.1319929602
  C         7.4817919132        7.5110878743        7.6035443522
  H         7.4267700947        6.4621278846        9.2027632467
  H         7.4011493413        8.5460901604        9.2007769659
  C         8.8001764383        7.4876816386        6.5832014165
  O         8.5902437144        7.2663179859        5.3751601094
  O         9.9876073462        7.6782641754        7.3408855537
      10
 i =      577, time =       22.099, E =       -42.7269326443
  N         6.3440916917        7.4697435163        6.7549455245
  H         5.1266112284        5.6777693723        6.6964828645
  H         5.1374600062        9.2999241650        6.6747673561
  H         6.9591303104        7.1715926024        5.1190323930
  C         7.4811503314        7.5112465203        7.6038531017
  H         7.4244237476        6.4551994858        9.2150864299
  H         7.3992215847        8.5529048828        9.2120162894
  C         8.8000888188        7.4876176950        6.5825629155
  O         8.5904378106        7.2647588172        5.3743188404
  O         9.9885404530        7.6790301508        7.3419303446
      10
 i =      578, time =       22.137, E =       -42.6494855571
  N         6.3437277527        7.4696037420        6.7556739833
  H         5.1190229597        5.6648416968        6.6976781887
  H         5.1307020846        9.3122706457        6.6755417446
  H         6.9625363502        7.1681561228        5.1058453897
  C         7.4804880405        7.5114125196        7.6041704634
  H         7.4220887393        6.4481953068        9.2275700551
  H         7.3973807710        8.5598495807        9.2233567574
  C         8.7999902665        7.4875512666        6.5819421406
  O         8.5906379163        7.2632058503        5.3735084876
  O         9.9894668591        7.6797933737        7.3429941620
      10
 i =      579, time =       22.176, E =       -42.5177482662
  N         6.3433256184        7.4694489371        6.7564041483
  H         5.1113223565        5.6519710495        6.6988168497
  H         5.1238625453        9.3245724404        6.6762295131
  H         6.9657552190        7.1646159582        5.0924996837
  C         7.4798268619        7.5115687984        7.6044926228
  H         7.4197541893        6.4411013072        9.2402198343
  H         7.3956258185        8.5668771600        9.2348282588
  C         8.7999145472        7.4874992614        6.5813318678
  O         8.5908489491        7.2616484805        5.3726636623
  O         9.9903995900        7.6805670162        7.3440582739
      10
 i =      580, time =       22.214, E =       -42.3972005916
  N         6.3429423345        7.4692864983        6.7571386694
  H         5.1035369429        5.6391607196        6.6998983185
  H         5.1168928610        9.3368707633        6.6768664642
  H         6.9689424136        7.1610207595        5.0790091906
  C         7.4791431285        7.5117361731        7.6048176489
  H         7.4174304492        6.4338956599        9.2530300719
  H         7.3939536277        8.5740246396        9.2464444648
  C         8.7998351400        7.4874452083        6.5807309314
  O         8.5910425253        7.2600874420        5.3718223591
  O         9.9913478705        7.6813439433        7.3451366948
      10
 i =      581, time =       22.252, E =       -42.2856889284
  N         6.3425342004        7.4691378312        6.7578455838
  H         5.0956637844        5.6263799364        6.7009308701
  H         5.1098382302        9.3490865428        6.6774214538
  H         6.9719566819        7.1573141840        5.0654988446
  C         7.4784519821        7.5119068485        7.6051649258
  H         7.4151429510        6.4266080183        9.2660586846
  H         7.3923813247        8.5813193981        9.2582513484
  C         8.7997807320        7.4873989146        6.5801656125
  O         8.5912505355        7.2585281322        5.3709757416
  O         9.9922818829        7.6821374299        7.3462317763
      10
 i =      582, time =       22.291, E =       -42.1819267607
  N         6.3421264541        7.4689853774        6.7585574025
  H         5.0876843633        5.6135549909        6.7019253588
  H         5.1026486934        9.3613157259        6.6779138496
  H         6.9748278947        7.1535060042        5.0519039729
  C         7.4777128482        7.5120709135        7.6055011898
  H         7.4128733290        6.4191406673        9.2792644505
  H         7.3908827908        8.5887157133        9.2702304941
  C         8.7997111246        7.4873463555        6.5796144058
  O         8.5914608845        7.2569791594        5.3701040900
  O         9.9932483732        7.6829532418        7.3473343803
      10
 i =      583, time =       22.329, E =       -42.1096296775
  N         6.3417032825        7.4688458217        6.7592735041
  H         5.0796451907        5.6006264966        6.7028883846
  H         5.0953343903        9.3735509113        6.6783276018
  H         6.9775584275        7.1495552070        5.0382634160
  C         7.4769573385        7.5122485180        7.6058425066
  H         7.4106149864        6.4115463850        9.2926404977
  H         7.3894701119        8.5963132562        9.2824018963
  C         8.7996479694        7.4872877704        6.5790861438
  O         8.5917013229        7.2554439252        5.3692551559
  O         9.9941971372        7.6838012468        7.3484707133
      10
 i =      584, time =       22.367, E =       -42.0563128087
  N         6.3412758123        7.4686881301        6.7600165253
  H         5.0715709269        5.5875733698        6.7038176035
  H         5.0879291756        9.3858375328        6.6786580067
  H         6.9800678851        7.1455256169        5.0246375778
  C         7.4761811535        7.5124261345        7.6061850456
  H         7.4084040520        6.4037555178        9.3061135467
  H         7.3881604035        8.6040472083        9.2946827559
  C         8.7995302684        7.4872319726        6.5785264609
  O         8.5919584596        7.2539171460        5.3683718703
  O         9.9951777187        7.6846867592        7.3496001303
      10
 i =      585, time =       22.406, E =       -41.9981662872
  N         6.3408212820        7.4685290683        6.7607327326
  H         5.0634409447        5.5743120296        6.7047304890
  H         5.0804182097        9.3982671490        6.6789160173
  H         6.9825165968        7.1413701795        5.0109904034
  C         7.4753791382        7.5126131474        7.6065344001
  H         7.4062239247        6.3957482658        9.3196621365
  H         7.3869511806        8.6119647337        9.3071266094
  C         8.7994302205        7.4871659906        6.5779350832
  O         8.5922551385        7.2523946431        5.3674822622
  O         9.9961714868        7.6855946735        7.3507378839
      10
 i =      586, time =       22.444, E =       -41.9352027252
  N         6.3403741814        7.4683711140        6.7614413286
  H         5.0553265670        5.5609211330        6.7056268984
  H         5.0728539158        9.4108423089        6.6790909657
  H         6.9847313335        7.1371437688        4.9973137073
  C         7.4745512713        7.5127972883        7.6068678872
  H         7.4040954473        6.3875985864        9.3332111608
  H         7.3858330794        8.6200911007        9.3195616090
  C         8.7993440834        7.4870982018        6.5773229665
  O         8.5925480113        7.2508869473        5.3665718850
  O         9.9971944906        7.6865386151        7.3518887041
      10
 i =      587, time =       22.482, E =       -41.8748800205
  N         6.3399135542        7.4682147050        6.7621289215
  H         5.0471981951        5.5473828942        6.7065094532
  H         5.0652686067        9.4235842971        6.6791887301
  H         6.9868517313        7.1328014767        4.9835212789
  C         7.4736858616        7.5129825917        7.6072189933
  H         7.4020375425        6.3792032941        9.3467662304
  H         7.3848007097        8.6284723335        9.3320727551
  C         8.7992685700        7.4870151477        6.5767310320
  O         8.5928534137        7.2493659068        5.3656467457
  O         9.9982465224        7.6874904999        7.3530461614
      10
 i =      588, time =       22.520, E =       -41.7869709447
  N         6.3394434578        7.4680759020        6.7628384879
  H         5.0391084015        5.5337722076        6.7073835612
  H         5.0576314738        9.4365111505        6.6791999606
  H         6.9886659154        7.1283557610        4.9695639635
  C         7.4728222141        7.5131644626        7.6075822014
  H         7.4000248431        6.3706457292        9.3603408716
  H         7.3838661794        8.6370810188        9.3445655320
  C         8.7992007728        7.4869218860        6.5761397075
  O         8.5931304986        7.2478858532        5.3647097171
  O         9.9993113649        7.6884747555        7.3542332959
      10
 i =      589, time =       22.559, E =       -41.7388237921
  N         6.3389525889        7.4679155932        6.7635616497
  H         5.0310682365        5.5201405360        6.7082358520
  H         5.0500179515        9.4495595251        6.6791372614
  H         6.9903367058        7.1238753172        4.9554915583
  C         7.4719332579        7.5133434308        7.6079443237
  H         7.3981014416        6.3618753280        9.3739442708
  H         7.3830038311        8.6459342730        9.3570824235
  C         8.7990925425        7.4868264069        6.5755686873
  O         8.5934165418        7.2463986186        5.3637696507
  O        10.0004090821        7.6894674521        7.3554338451
      10
 i =      590, time =       22.597, E =       -41.6960952592
  N         6.3384687187        7.4677577272        6.7642726140
  H         5.0230709518        5.5065097993        6.7090579547
  H         5.0424315043        9.4626853781        6.6790007240
  H         6.9919336091        7.1192753402        4.9412697324
  C         7.4710413838        7.5135329955        7.6083266644
  H         7.3962557688        6.3528848545        9.3876089012
  H         7.3822577633        8.6549573306        9.3696506326
  C         8.7990079106        7.4867085817        6.5749597574
  O         8.5937166937        7.2449464719        5.3627735587
  O        10.0015194547        7.6904814189        7.3566746186
      10
 i =      591, time =       22.635, E =       -41.6474584905
  N         6.3379653709        7.4675818417        6.7649641158
  H         5.0150794779        5.4928946429        6.7098524772
  H         5.0348733874        9.4758667834        6.6787831410
  H         6.9932945215        7.1146827224        4.9269569432
  C         7.4701176070        7.5137271556        7.6087316478
  H         7.3945114756        6.3437233355        9.4013618500
  H         7.3816095270        8.6641722100        9.3822591011
  C         8.7989284930        7.4865909334        6.5743283349
  O         8.5940428057        7.2434879070        5.3618123725
  O        10.0026479167        7.6915004782        7.3579360035
      10
 i =      592, time =       22.674, E =       -41.6423999091
  N         6.3374728522        7.4674286250        6.7656468292
  H         5.0071181480        5.4793279025        6.7106282462
  H         5.0273741480        9.4890109112        6.6784935848
  H         6.9945919123        7.1099808401        4.9125760734
  C         7.4691829889        7.5139288631        7.6091395621
  H         7.3928367426        6.3343601550        9.4152246047
  H         7.3810252935        8.6734860886        9.3949531753
  C         8.7988580146        7.4864293679        6.5736662821
  O         8.5943834514        7.2420455803        5.3607910270
  O        10.0037981949        7.6925337863        7.3592457727
      10
 i =      593, time =       22.712, E =       -41.6528584804
  N         6.3369671623        7.4672678550        6.7663528363
  H         4.9991357590        5.4657131463        6.7113861033
  H         5.0199084361        9.5021070826        6.6781161342
  H         6.9956523241        7.1052802256        4.8981104424
  C         7.4682304784        7.5141233940        7.6095745804
  H         7.3912706394        6.3248301289        9.4292759193
  H         7.3805366469        8.6828739003        9.4077765283
  C         8.7987865586        7.4862784591        6.5729724814
  O         8.5946857872        7.2405938739        5.3598011941
  O        10.0049712381        7.6935661437        7.3605731812
      10
 i =      594, time =       22.750, E =       -41.6748800575
  N         6.3364425371        7.4671049092        6.7670680506
  H         4.9911287701        5.4520496816        6.7121264344
  H         5.0124322608        9.5152084386        6.6776550400
  H         6.9964998167        7.1005572372        4.8836007450
  C         7.4672308020        7.5143344863        7.6100047357
  H         7.3897655461        6.3152430065        9.4434650633
  H         7.3801318846        8.6923790451        9.4207204360
  C         8.7987080431        7.4861252874        6.5723089505
  O         8.5949881091        7.2391654964        5.3587660527
  O        10.0061510562        7.6946162509        7.3619336376
      10
 i =      595, time =       22.789, E =       -41.6803153792
  N         6.3359396018        7.4669500831        6.7677840178
  H         4.9830405710        5.4382428061        6.7128464493
  H         5.0049913034        9.5282650484        6.6771239878
  H         6.9972529771        7.0958221697        4.8690932149
  C         7.4662186360        7.5145444415        7.6104475313
  H         7.3883647275        6.3055094234        9.4578040620
  H         7.3798128593        8.7018952707        9.4338200475
  C         8.7986554964        7.4860077017        6.5716408739
  O         8.5953024053        7.2377389175        5.3577458771
  O        10.0073625146        7.6956628670        7.3633176175
      10
 i =      596, time =       22.827, E =       -41.6684454414
  N         6.3354296299        7.4667870010        6.7684873490
  H         4.9748351520        5.4242925059        6.7135542764
  H         4.9975134670        9.5413924737        6.6765164273
  H         6.9978244533        7.0911024621        4.8545866533
  C         7.4651648502        7.5147528398        7.6109184422
  H         7.3870514443        6.2957544767        9.4721579044
  H         7.3795643476        8.7114632490        9.4470329667
  C         8.7986260586        7.4859007138        6.5710556412
  O         8.5956437002        7.2363348829        5.3567030574
  O        10.0086031733        7.6967385737        7.3646999882
      10
 i =      597, time =       22.865, E =       -41.6551461678
  N         6.3348882735        7.4666443641        6.7691760967
  H         4.9665051630        5.4101529791        6.7142584126
  H         4.9899676664        9.5546387665        6.6758370104
  H         6.9982282165        7.0863705206        4.8399849187
  C         7.4641354096        7.5149617463        7.6113848235
  H         7.3858055113        6.2859540978        9.4865770107
  H         7.3793925510        8.7211124563        9.4603117180
  C         8.7986143647        7.4858029369        6.5704794849
  O         8.5960250888        7.2349686667        5.3556476195
  O        10.0098689908        7.6978231174        7.3661098757
      10
 i =      598, time =       22.903, E =       -41.6314820388
  N         6.3343411776        7.4664905166        6.7698669533
  H         4.9580116719        5.3958252973        6.7149617745
  H         4.9823525549        9.5680068399        6.6750882079
  H         6.9984378920        7.0816479370        4.8252069361
  C         7.4630854323        7.5151729865        7.6118731040
  H         7.3846746851        6.2760807161        9.5009054057
  H         7.3793229526        8.7307924350        9.4736363140
  C         8.7986137086        7.4856931308        6.5699283820
  O         8.5963897504        7.2336238559        5.3545757982
  O        10.0111653079        7.6989704608        7.3675303510
      10
 i =      599, time =       22.942, E =       -41.6368128871
  N         6.3337855334        7.4663551617        6.7705475755
  H         4.9493584305        5.3813659977        6.7156809771
  H         4.9745991765        9.5815808990        6.6742833381
  H         6.9984178956        7.0769753417        4.8103292304
  C         7.4620495239        7.5153701408        7.6123691950
  H         7.3836055446        6.2661815647        9.5152208854
  H         7.3792872049        8.7405166144        9.4870286513
  C         8.7986356583        7.4855898665        6.5694288745
  O         8.5967757395        7.2323255412        5.3535048737
  O        10.0124720749        7.7001391166        7.3689797060
      10
 i =      600, time =       22.980, E =       -41.6514636288
  N         6.3332515759        7.4662211968        6.7712366613
  H         4.9405487063        5.3667880892        6.7164127599
  H         4.9667200918        9.5953382554        6.6734108922
  H         6.9982434172        7.0722484496        4.7951820697
  C         7.4609763728        7.5155723118        7.6128750407
  H         7.3826550063        6.2562414369        9.5295109761
  H         7.3793509249        8.7503427848        9.5003710980
  C         8.7987052328        7.4854713347        6.5689266672
  O         8.5971578226        7.2310478154        5.3524328675
  O        10.0138119275        7.7013387562        7.3704485209
      10
 i =      601, time =       23.018, E =       -41.6660036464
  N         6.3327089622        7.4660943590        6.7719057317
  H         4.9315828678        5.3521532885        6.7171483997
  H         4.9586861951        9.6092593215        6.6724622308
  H         6.9978398893        7.0676153106        4.7799145653
  C         7.4598850126        7.5157641103        7.6134071517
  H         7.3817760480        6.2462038099        9.5437803784
  H         7.3794840421        8.7603110693        9.5137642163
  C         8.7987789633        7.4853579293        6.5685298390
  O         8.5975364571        7.2297985834        5.3513487008
  O        10.0151638635        7.7025417154        7.3719569189
      10
 i =      602, time =       23.057, E =       -41.6816635540
  N         6.3321721318        7.4659737325        6.7725937415
  H         4.9224946225        5.3374592944        6.7178949134
  H         4.9504855508        9.6232710719        6.6714530128
  H         6.9972408806        7.0629826415        4.7644721894
  C         7.4587809139        7.5159614646        7.6139505828
  H         7.3809796257        6.2360712085        9.5581338753
  H         7.3796930904        8.7703953506        9.5271385075
  C         8.7988223850        7.4852428522        6.5681039549
  O         8.5979197330        7.2285724658        5.3502648556
  O        10.0165497900        7.7037443106        7.3734967223
      10
 i =      603, time =       23.095, E =       -41.6838406459
  N         6.3316190316        7.4658511978        6.7732716085
  H         4.9133184099        5.3227241957        6.7186554335
  H         4.9421208628        9.6373461314        6.6703631605
  H         6.9964510689        7.0583988721        4.7489280338
  C         7.4576762688        7.5161479780        7.6145276372
  H         7.3802800065        6.2258337401        9.5726224037
  H         7.3800063049        8.7806964649        9.5405594238
  C         8.7988742530        7.4851509025        6.5676928344
  O         8.5982885824        7.2273536582        5.3492014363
  O        10.0179516234        7.7049595845        7.3750810129
      10
 i =      604, time =       23.133, E =       -41.7092418651
  N         6.3310664120        7.4657325941        6.7739382148
  H         4.9040684543        5.3078858978        6.7194229613
  H         4.9336368520        9.6513949553        6.6691877054
  H         6.9954539271        7.0538925605        4.7333340544
  C         7.4565585772        7.5163352558        7.6151070375
  H         7.3796679596        6.2154159013        9.5872158174
  H         7.3803783536        8.7911296419        9.5540370943
  C         8.7989092768        7.4850572211        6.5672983672
  O         8.5986759243        7.2261258523        5.3481217477
  O        10.0194006733        7.7061922530        7.3766861621
      10
 i =      605, time =       23.172, E =       -41.7201655191
  N         6.3305205618        7.4656106438        6.7746032337
  H         4.8947698524        5.2929068949        6.7202035772
  H         4.9250520939        9.6654271411        6.6679478248
  H         6.9942320807        7.0493880957        4.7176924120
  C         7.4554657769        7.5165170509        7.6156946071
  H         7.3791509754        6.2048041677        9.6019361970
  H         7.3808529226        8.8017249157        9.5676608543
  C         8.7989732289        7.4849619058        6.5668638317
  O         8.5990672647        7.2248800866        5.3470883638
  O        10.0208607747        7.7074447416        7.3783391945
      10
 i =      606, time =       23.210, E =       -41.6804375092
  N         6.3299814085        7.4655096673        6.7752583422
  H         4.8854803128        5.2777641484        6.7209977163
  H         4.9164167772        9.6794338351        6.6666286780
  H         6.9928468387        7.0449535872        4.7020672731
  C         7.4543822668        7.5167096462        7.6162908578
  H         7.3787205742        6.1940663439        9.6167572247
  H         7.3814050881        8.8124994583        9.5813742420
  C         8.7990059096        7.4848516222        6.5664317681
  O         8.5994799861        7.2236270923        5.3460249796
  O        10.0223469740        7.7087265737        7.3800132436
      10
 i =      607, time =       23.248, E =       -41.6453750930
  N         6.3294256909        7.4653990525        6.7759295666
  H         4.8761915768        5.2624371240        6.7218075595
  H         4.9077678826        9.6934551505        6.6652356228
  H         6.9912275260        7.0404923127        4.6864128308
  C         7.4532731050        7.5169063339        7.6168936722
  H         7.3783645829        6.1831264447        9.6315793022
  H         7.3820339184        8.8233976767        9.5952378611
  C         8.7990153802        7.4847522604        6.5660253841
  O         8.5998854630        7.2223991434        5.3449686372
  O        10.0238849257        7.7100221269        7.3817257913
      10
 i =      608, time =       23.286, E =       -41.6191211999
  N         6.3288682771        7.4652951010        6.7765980162
  H         4.8669510887        5.2469606098        6.7226350069
  H         4.8991252331        9.7075270721        6.6637769429
  H         6.9894222236        7.0360659314        4.6706895302
  C         7.4521632313        7.5171134990        7.6175087487
  H         7.3780938947        6.1720156186        9.6464392892
  H         7.3827451826        8.8343996486        9.6092225665
  C         8.7989878095        7.4846557866        6.5655927383
  O         8.6003025431        7.2212176136        5.3439139200
  O        10.0254755070        7.7113372096        7.3834790033
      10
 i =      609, time =       23.325, E =       -41.6342507332
  N         6.3282957913        7.4651840366        6.7772696730
  H         4.8577353939        5.2313774821        6.7234792813
  H         4.8905188096        9.7216960543        6.6622448991
  H         6.9874440908        7.0316210390        4.6547917502
  C         7.4510491154        7.5173246079        7.6181335399
  H         7.3778863653        6.1608679391        9.6612713798
  H         7.3835148589        8.8455101069        9.6232700278
  C         8.7989263589        7.4845616447        6.5651906692
  O         8.6007300145        7.2200795232        5.3428337538
  O        10.0271199977        7.7126648848        7.3852477178
      10
 i =      610, time =       23.363, E =       -41.6256017132
  N         6.3277153051        7.4650866915        6.7779401463
  H         4.8485445185        5.2157666261        6.7243389116
  H         4.8819683527        9.7359988219        6.6606449586
  H         6.9852042341        7.0271384376        4.6387613143
  C         7.4499500237        7.5175397278        7.6187532080
  H         7.3777900062        6.1495995863        9.6761249869
  H         7.3843834295        8.8566589386        9.6373671925
  C         8.7988990839        7.4844483380        6.5647795544
  O         8.6012058287        7.2189584573        5.3417538590
  O        10.0288057838        7.7140139795        7.3870454129
      10
 i =      611, time =       23.401, E =       -41.5943461643
  N         6.3271500428        7.4649853496        6.7785947468
  H         4.8393322248        5.2001441036        6.7252217886
  H         4.8734859295        9.7504054139        6.6589886013
  H         6.9828387401        7.0226291893        4.6225430264
  C         7.4488707811        7.5177490887        7.6193996515
  H         7.3777791481        6.1383108017        9.6909680288
  H         7.3853629766        8.8678102463        9.6514766299
  C         8.7988610765        7.4843229417        6.5643672441
  O         8.6017214262        7.2178748349        5.3406688106
  O        10.0305375436        7.7153864000        7.3888786636
      10
 i =      612, time =       23.440, E =       -41.5614568774
  N         6.3265699960        7.4648774963        6.7792612370
  H         4.8300836749        5.1845635844        6.7261340533
  H         4.8650672619        9.7648999888        6.6572710140
  H         6.9802261298        7.0180675804        4.6061916161
  C         7.4477596386        7.5179668298        7.6200559581
  H         7.3778516753        6.1270538114        9.7059326477
  H         7.3864075087        8.8789922185        9.6655751558
  C         8.7988088066        7.4842088925        6.5639985254
  O         8.6022562978        7.2168025588        5.3396254589
  O        10.0323046910        7.7168038410        7.3907446532
      10
 i =      613, time =       23.478, E =       -41.5357265150
  N         6.3259683356        7.4647696420        6.7799212974
  H         4.8207343387        5.1689813661        6.7270758597
  H         4.8566688527        9.7794688766        6.6554989972
  H         6.9774283426        7.0134477495        4.5898164797
  C         7.4466278831        7.5181795498        7.6207247307
  H         7.3779844919        6.1157669351        9.7210368858
  H         7.3875411925        8.8901791071        9.6796348375
  C         8.7987237561        7.4840788518        6.5636319387
  O         8.6027680658        7.2157698303        5.3385857722
  O        10.0341223444        7.7182431858        7.3926560502
      10
 i =      614, time =       23.516, E =       -41.4692699562
  N         6.3253754709        7.4646647056        6.7805856333
  H         4.8112620882        5.1533638003        6.7280594611
  H         4.8483025874        9.7940368726        6.6536814563
  H         6.9744871859        7.0087340847        4.5733616517
  C         7.4454640296        7.5184001500        7.6214011798
  H         7.3781988550        6.1044749606        9.7362458523
  H         7.3887537318        8.9014049029        9.6937872055
  C         8.7986713556        7.4839477363        6.5632537093
  O         8.6033113232        7.2147378661        5.3375730977
  O        10.0359717087        7.7196942691        7.3945965491
      10
 i =      615, time =       23.555, E =       -41.4075853369
  N         6.3247736919        7.4645542573        6.7812403796
  H         4.8016425455        5.1376468329        6.7290718298
  H         4.8399154452        9.8085870965        6.6518162847
  H         6.9713549305        7.0039523781        4.5569449654
  C         7.4442961737        7.5186348285        7.6220799146
  H         7.3785246996        6.0931471249        9.7516212479
  H         7.3900483962        8.9126603788        9.7079901818
  C         8.7986247320        7.4838294375        6.5628611308
  O         8.6038253151        7.2137115390        5.3365723905
  O        10.0378398807        7.7211319854        7.3965874709
      10
 i =      616, time =       23.593, E =       -41.3604104494
  N         6.3241812634        7.4644448406        6.7819035015
  H         4.7918591396        5.1217634678        6.7301255579
  H         4.8314636682        9.8231471288        6.6499119952
  H         6.9681021547        6.9990677159        4.5404351647
  C         7.4431247344        7.5188605997        7.6227423169
  H         7.3789338334        6.0817543675        9.7671018478
  H         7.3914496739        8.9240497775        9.7223584473
  C         8.7986390453        7.4837605787        6.5624452829
  O         8.6043831727        7.2127011692        5.3355980586
  O        10.0397311757        7.7225628302        7.3985845974
      10
 i =      617, time =       23.631, E =       -41.3481584227
  N         6.3235338758        7.4643205791        6.7825644028
  H         4.7819219731        5.1056770739        6.7312189086
  H         4.8229389316        9.8376733997        6.6479685601
  H         6.9647271290        6.9940881596        4.5238499061
  C         7.4419525757        7.5190980371        7.6234334803
  H         7.3794173917        6.0702249109        9.7826078300
  H         7.3929137609        8.9355701775        9.7368879935
  C         8.7986477373        7.4836993201        6.5620615663
  O         8.6049524778        7.2116528708        5.3346263778
  O        10.0416604770        7.7239998678        7.4006198658
      10
 i =      618, time =       23.669, E =       -41.3714324458
  N         6.3229212394        7.4642124533        6.7832187019
  H         4.7718377803        5.0893826812        6.7323530977
  H         4.8143097961        9.8522353432        6.6459930130
  H         6.9612432406        6.9890133239        4.5071102137
  C         7.4407660057        7.5193295714        7.6241224181
  H         7.3799825571        6.0585353735        9.7981343450
  H         7.3944482454        8.9472282706        9.7515668852
  C         8.7986419332        7.4836650573        6.5616843379
  O         8.6055242603        7.2105856457        5.3336563773
  O        10.0436090482        7.7254524800        7.4026560014
      10
 i =      619, time =       23.708, E =       -41.4148205019
  N         6.3222804625        7.4641049826        6.7838654498
  H         4.7616705985        5.0729577731        6.7335298045
  H         4.8055546943        9.8668990767        6.6439841280
  H         6.9576841636        6.9838379742        4.4901240331
  C         7.4395717978        7.5195749269        7.6248510876
  H         7.3806144395        6.0467077779        9.8136562406
  H         7.3960418956        8.9590729524        9.7664045718
  C         8.7986250855        7.4835948368        6.5612756656
  O         8.6061051789        7.2094946316        5.3326838547
  O        10.0455849671        7.7269216508        7.4047149891
      10
 i =      620, time =       23.746, E =       -41.3885991054
  N         6.3216639935        7.4640054061        6.7845076410
  H         4.7514460416        5.0564478530        6.7347607272
  H         4.7966927965        9.8816676449        6.6419653147
  H         6.9540277695        6.9785724839        4.4729354249
  C         7.4383599884        7.5198133252        7.6255438898
  H         7.3813356536        6.0347106320        9.8291564491
  H         7.3977064501        8.9710847655        9.7813040966
  C         8.7986173633        7.4835168430        6.5608549042
  O         8.6066873190        7.2084506855        5.3317073642
  O        10.0475931978        7.7283967300        7.4067670206
      10
 i =      621, time =       23.784, E =       -41.3991118654
  N         6.3210425294        7.4638926128        6.7851681494
  H         4.7412090496        5.0399045336        6.7360417753
  H         4.7877201366        9.8965649016        6.6399467783
  H         6.9503230086        6.9732136529        4.4555334260
  C         7.4371446283        7.5200492084        7.6262900372
  H         7.3821449598        6.0225333382        9.8446649291
  H         7.3994520080        8.9832515069        9.7962647784
  C         8.7986264646        7.4834400529        6.5604691634
  O         8.6072909838        7.2074573167        5.3307289260
  O        10.0496214101        7.7298860809        7.4088263370
      10
 i =      622, time =       23.823, E =       -41.4245208114
  N         6.3203880991        7.4637758450        6.7858420163
  H         4.7309914314        5.0233553164        6.7373804441
  H         4.7786537818        9.9115703581        6.6379279505
  H         6.9466041061        6.9677781774        4.4380142480
  C         7.4359030183        7.5203043723        7.6270322019
  H         7.3830415910        6.0102632160        9.8602569673
  H         7.4012837014        8.9955224148        9.8112597483
  C         8.7986299502        7.4833734811        6.5601185151
  O         8.6079175539        7.2065275783        5.3297438385
  O        10.0516898815        7.7313764865        7.4108987930
      10
 i =      623, time =       23.861, E =       -41.3617000595
  N         6.3197175049        7.4636677591        6.7864841082
  H         4.7208050029        5.0067982515        6.7387727628
  H         4.7695157591        9.9266576578        6.6359269761
  H         6.9428129999        6.9622870902        4.4204430280
  C         7.4347103488        7.5205490666        7.6277828247
  H         7.3840142399        5.9979433119        9.8759790925
  H         7.4031879951        9.0078616233        9.8262434336
  C         8.7986334230        7.4833049448        6.5597845426
  O         8.6085872205        7.2056345593        5.3287334964
  O        10.0537904897        7.7328818887        7.4130064277
      10
 i =      624, time =       23.899, E =       -41.3062441789
  N         6.3190638479        7.4635669484        6.7871354519
  H         4.7106537142        4.9901879614        6.7402286537
  H         4.7603399065        9.9417673925        6.6339439962
  H         6.9390562633        6.9567535087        4.4028307482
  C         7.4334658269        7.5208206478        7.6285583498
  H         7.3850758361        5.9855803235        9.8918721036
  H         7.4051459768        9.0202484763        9.8412777779
  C         8.7987125780        7.4832247933        6.5594101756
  O         8.6092730161        7.2047240370        5.3276971171
  O        10.0559205041        7.7343850030        7.4151316069
      10
 i =      625, time =       23.938, E =       -41.3102383537
  N         6.3184072143        7.4634521025        6.7877761313
  H         4.7005169148        4.9734628544        6.7417564523
  H         4.7511565512        9.9568615167        6.6319808652
  H         6.9352341745        6.9511818994        4.3851743892
  C         7.4322223989        7.5210832243        7.6293594500
  H         7.3862006826        5.9731973347        9.9078714521
  H         7.4071489924        9.0326406599        9.8563722672
  C         8.7987661032        7.4831803978        6.5590517716
  O         8.6099755281        7.2038080869        5.3266506931
  O        10.0580816263        7.7359032111        7.4172885931
      10
 i =      626, time =       23.976, E =       -41.2815381958
  N         6.3177040347        7.4633384634        6.7884280578
  H         4.6903799825        4.9565926778        6.7433534368
  H         4.7419990172        9.9718929764        6.6300448355
  H         6.9314168309        6.9456175304        4.3674490324
  C         7.4309880246        7.5213508430        7.6301482278
  H         7.3874006932        5.9607997402        9.9239891679
  H         7.4091985979        9.0450639788        9.8715777136
  C         8.7988356026        7.4831396628        6.5586248911
  O         8.6107191752        7.2028513022        5.3255828952
  O        10.0602833980        7.7374132886        7.4194739481
      10
 i =      627, time =       24.014, E =       -41.2499896817
  N         6.3169969198        7.4632498016        6.7890797423
  H         4.6802128605        4.9395599381        6.7450170026
  H         4.7328953891        9.9868714719        6.6281275445
  H         6.9276055038        6.9400507238        4.3495699557
  C         7.4297346036        7.5216170127        7.6309592727
  H         7.3886793984        5.9483760208        9.9401980223
  H         7.4112833208        9.0575405775        9.8869339015
  C         8.7988962020        7.4831230036        6.5582383409
  O         8.6114443406        7.2019142555        5.3244785586
  O        10.0625239286        7.7389238144        7.4216786729
      10
 i =      628, time =       24.052, E =       -41.2780012528
  N         6.3162740816        7.4631549802        6.7897114749
  H         4.6699786201        4.9223962154        6.7467521312
  H         4.7238511949       10.0018408512        6.6262489831
  H         6.9238068060        6.9344937597        4.3315287073
  C         7.4284790372        7.5218753389        7.6318067679
  H         7.3900492984        5.9359130397        9.9563744852
  H         7.4134193616        9.0700556551        9.9024539916
  C         8.7989759719        7.4830740245        6.5577823632
  O         8.6121925559        7.2009870627        5.3233533272
  O        10.0647825740        7.7404106057        7.4239057317
      10
 i =      629, time =       24.091, E =       -41.2942874839
  N         6.3155518714        7.4630633362        6.7903316105
  H         4.6596458095        4.9051388723        6.7485590064
  H         4.7148814210       10.0168270414        6.6244161340
  H         6.9200324090        6.9289333387        4.3132222595
  C         7.4272019130        7.5221346421        7.6326677258
  H         7.3915102768        5.9233465540        9.9725468384
  H         7.4156047180        9.0826662714        9.9181262856
  C         8.7990472220        7.4830233915        6.5573709824
  O         8.6129460789        7.2001015246        5.3221804121
  O        10.0670738544        7.7418959497        7.4261342682
      10
 i =      630, time =       24.129, E =       -41.3338144081
  N         6.3148175433        7.4629559390        6.7909436144
  H         4.6491886777        4.8878628954        6.7504424700
  H         4.7059545431       10.0318979036        6.6226273542
  H         6.9163243713        6.9233936877        4.2946507668
  C         7.4259107195        7.5223846696        7.6335520753
  H         7.3930313846        5.9106565817        9.9887452986
  H         7.4178041193        9.0954230161        9.9338737803
  C         8.7991274632        7.4829497893        6.5569369751
  O         8.6137176185        7.1992497781        5.3209965722
  O        10.0693911050        7.7433703144        7.4283738728
      10
 i =      631, time =       24.167, E =       -41.3428952391
  N         6.3140850621        7.4628443196        6.7915990970
  H         4.6386078911        4.8705917961        6.7524148118
  H         4.6970450585       10.0471046752        6.6208969564
  H         6.9126074225        6.9178955465        4.2759109005
  C         7.4246433418        7.5226481769        7.6344666822
  H         7.3946310645        5.8978341119       10.0049663534
  H         7.4200246501        9.1083534621        9.9496384427
  C         8.7992288963        7.4829166161        6.5565259239
  O         8.6145124419        7.1984050955        5.3197829564
  O        10.0717235078        7.7448369651        7.4306082796
      10
 i =      632, time =       24.206, E =       -41.3222281185
  N         6.3133342999        7.4627367694        6.7922500290
  H         4.6278931520        4.8533301588        6.7544730412
  H         4.6881476209       10.0624359033        6.6192270021
  H         6.9089369575        6.9124524683        4.2570805461
  C         7.4233572331        7.5229008055        7.6353850668
  H         7.3963006129        5.8848290737       10.0212832940
  H         7.4222626144        9.1214538126        9.9654032298
  C         8.7993186795        7.4828666373        6.5560836425
  O         8.6153196783        7.1975256237        5.3185258873
  O        10.0740672283        7.7462983514        7.4328360594
      10
 i =      633, time =       24.244, E =       -41.2924876482
  N         6.3125851865        7.4626520134        6.7928818997
  H         4.6170700862        4.8360418788        6.7566238323
  H         4.6792241279       10.0778539051        6.6176121308
  H         6.9053070863        6.9070606942        4.2382034808
  C         7.4220690348        7.5231675004        7.6363363921
  H         7.3980247679        5.8716755955       10.0377235671
  H         7.4245045969        9.1346791304        9.9811312201
  C         8.7994375544        7.4828140425        6.5556436411
  O         8.6161442331        7.1966247207        5.3172609107
  O        10.0764157957        7.7477518359        7.4350392079
      10
 i =      634, time =       24.282, E =       -41.2428320635
  N         6.3118308698        7.4625513490        6.7935209383
  H         4.6061804128        4.8186802316        6.7588628999
  H         4.6702345521       10.0933334736        6.6160562950
  H         6.9016792956        6.9017150383        4.2193004047
  C         7.4207627610        7.5234380443        7.6373197961
  H         7.3998217483        5.8584162101       10.0543030759
  H         7.4267513071        9.1480077384        9.9968618548
  C         8.7995617291        7.4827909414        6.5552442042
  O         8.6170082468        7.1957201727        5.3159639066
  O        10.0787838809        7.7491938107        7.4372345091
      10
 i =      635, time =       24.321, E =       -41.1912529717
  N         6.3110541904        7.4624532838        6.7941251969
  H         4.5952664837        4.8012112085        6.7611931038
  H         4.6611614558       10.1088072459        6.6145666465
  H         6.8980559476        6.8964349516        4.2003213294
  C         7.4194846549        7.5237228295        7.6383102358
  H         7.4016928071        5.8450696862       10.0710342282
  H         7.4289926756        9.1613975602       10.0126532548
  C         8.7997138764        7.4827683040        6.5548026903
  O         8.6178637073        7.1948326125        5.3146204768
  O        10.0811489331        7.7506378301        7.4394257059
      10
 i =      636, time =       24.359, E =       -41.1434975169
  N         6.3102773782        7.4623331350        6.7947331398
  H         4.5843574583        4.7836082874        6.7636120759
  H         4.6520056437       10.1242232480        6.6131469171
  H         6.8944833081        6.8912155670        4.1811678857
  C         7.4181999972        7.5240291956        7.6393439507
  H         7.4036298022        5.8316915463       10.0878206023
  H         7.4312231730        9.1747836997       10.0285099009
  C         8.7998983073        7.4827383575        6.5543622025
  O         8.6187870771        7.1939540343        5.3132470498
  O        10.0835170491        7.7520848396        7.4416086942
      10
 i =      637, time =       24.397, E =       -41.1149972402
  N         6.3094905404        7.4622274894        6.7953491369
  H         4.5734823947        4.7659018302        6.7661223067
  H         4.6427289594       10.1396041510        6.6117995490
  H         6.8909021019        6.8859970346        4.1618048168
  C         7.4169192636        7.5243122805        7.6403767891
  H         7.4056171745        5.8183012124       10.1046129019
  H         7.4334097321        9.1881720336       10.0445004466
  C         8.8000864031        7.4826946541        6.5539107659
  O         8.6197191993        7.1930609464        5.3118258892
  O        10.0858779825        7.7535328275        7.4438021670
      10
 i =      638, time =       24.435, E =       -41.1225691580
  N         6.3086918070        7.4621234274        6.7959725580
  H         4.5626554954        4.7481521063        6.7687164024
  H         4.6333269740       10.1549882377        6.6105277801
  H         6.8873737065        6.8807705300        4.1422786546
  C         7.4156146192        7.5246145206        7.6414202462
  H         7.4076518273        5.8049025347       10.1214113656
  H         7.4355737813        9.2015589613       10.0606368638
  C         8.8002538646        7.4826550591        6.5535123261
  O         8.6206906910        7.1921488520        5.3103398974
  O        10.0882604405        7.7549870869        7.4459923558
      10
 i =      639, time =       24.474, E =       -41.1189928220
  N         6.3079035688        7.4620085881        6.7965804087
  H         4.5518844664        4.7304080574        6.7713905113
  H         4.6238239413       10.1703978293        6.6093417333
  H         6.8838224285        6.8755084083        4.1226005285
  C         7.4143138791        7.5249271027        7.6424985541
  H         7.4097259402        5.7915219205       10.1381810874
  H         7.4376868122        9.2149415140       10.0768588566
  C         8.8004465846        7.4826299474        6.5530931433
  O         8.6216679406        7.1912191548        5.3088248351
  O        10.0906518744        7.7564087029        7.4481939031
      10
 i =      640, time =       24.512, E =       -41.0936607271
  N         6.3071100505        7.4618910174        6.7972025487
  H         4.5411356782        4.7127026301        6.7741365783
  H         4.6142532925       10.1858714734        6.6082350015
  H         6.8802494343        6.8702023008        4.1028680039
  C         7.4130009400        7.5252290386        7.6435929948
  H         7.4118474693        5.7781229659       10.1549290246
  H         7.4397568398        9.2283795530       10.0931613603
  C         8.8006329006        7.4825982351        6.5526754998
  O         8.6226569266        7.1902790076        5.3072561228
  O        10.0930530588        7.7578187328        7.4503873643
      10
 i =      641, time =       24.550, E =       -41.0450966126
  N         6.3063064963        7.4617560892        6.7978076192
  H         4.5304003809        4.6950333802        6.7769504038
  H         4.6046273251       10.2014981876        6.6072138004
  H         6.8766070527        6.8648445714        4.0831040446
  C         7.4116655263        7.5255315619        7.6446749517
  H         7.4139999269        5.7646314035       10.1717407945
  H         7.4417682693        9.2419220136       10.1094803584
  C         8.8008465481        7.4825656961        6.5522737930
  O         8.6236622702        7.1893648572        5.3056530291
  O        10.0954635716        7.7591962959        7.4525897077
      10
 i =      642, time =       24.589, E =       -41.0528049610
  N         6.3054796034        7.4616366303        6.7984042994
  H         4.5196402716        4.6773581686        6.7798271193
  H         4.5949796307       10.2172603122        6.6062757511
  H         6.8729328323        6.8594381563        4.0632874062
  C         7.4103246550        7.5258397360        7.6457876954
  H         7.4161760576        5.7510463235       10.1886240657
  H         7.4437319593        9.2555913865       10.1257485241
  C         8.8010792164        7.4825219106        6.5518306554
  O         8.6247011558        7.1884596736        5.3040582966
  O        10.0978866047        7.7605511050        7.4547857377
      10
 i =      643, time =       24.627, E =       -41.0741671097
  N         6.3046288735        7.4615132138        6.7990324386
  H         4.5088121040        4.6595964428        6.7827644005
  H         4.5853584534       10.2330974713        6.6054082434
  H         6.8691683201        6.8539386046        4.0433468694
  C         7.4090044920        7.5261297243        7.6469123472
  H         7.4183784476        5.7373425872       10.2056128940
  H         7.4456178964        9.2694271559       10.1420034236
  C         8.8013553032        7.4824919222        6.5514164822
  O         8.6257559231        7.1875681458        5.3024112784
  O        10.1003011313        7.7618985556        7.4569703898
      10
 i =      644, time =       24.665, E =       -41.0690375981
  N         6.3037599461        7.4613710051        6.7996238838
  H         4.4978916149        4.6417241441        6.7857515458
  H         4.5757760900       10.2489948245        6.6046251895
  H         6.8652741577        6.8483264512        4.0232151866
  C         7.4076766712        7.5264401400        7.6480472615
  H         7.4205873456        5.7234826075       10.2227353019
  H         7.4474424702        9.2834076790       10.1582834891
  C         8.8016418043        7.4825008440        6.5509945938
  O         8.6268239789        7.1866643410        5.3007345270
  O        10.1027009484        7.7632348944        7.4591291872
      10
 i =      645, time =       24.704, E =       -41.0743710519
  N         6.3028749835        7.4612228970        6.8002136698
  H         4.4868784541        4.6237482784        6.7887781031
  H         4.5662379833       10.2649199337        6.6039177036
  H         6.8612751982        6.8426037683        4.0029042434
  C         7.4063056417        7.5267407640        7.6492067696
  H         7.4227977979        5.7095076096       10.2399097726
  H         7.4492064340        9.2974823856       10.1746108063
  C         8.8019445034        7.4825065664        6.5505788527
  O         8.6279345591        7.1857209393        5.2990652195
  O        10.1051127266        7.7645608026        7.4612768475
      10
 i =      646, time =       24.742, E =       -41.0614878047
  N         6.3020084161        7.4610758460        6.8008093515
  H         4.4757589213        4.6057004417        6.7918358462
  H         4.5567565163       10.2808173951        6.6032837428
  H         6.8571403123        6.8367758179        3.9824192768
  C         7.4049155186        7.5270478502        7.6503960072
  H         7.4250044244        5.6954652355       10.2570887824
  H         7.4508936137        9.3116265646       10.1910366630
  C         8.8022204321        7.4824809834        6.5501185085
  O         8.6290920852        7.1847648688        5.2973374781
  O        10.1075052635        7.7658730254        7.4634117896
      10
 i =      647, time =       24.780, E =       -41.0619570565
  N         6.3011088688        7.4609488903        6.8013889779
  H         4.4645551408        4.5876330837        6.7949122237
  H         4.5473263694       10.2966508854        6.6027292307
  H         6.8528247045        6.8308303026        3.9617730239
  C         7.4035421944        7.5273574771        7.6515932930
  H         7.4272048424        5.6813973477       10.2742506817
  H         7.4525155372        9.3257883311       10.2075921633
  C         8.8024627341        7.4824629192        6.5496535149
  O         8.6302772690        7.1838255480        5.2955771468
  O        10.1098834600        7.7671701099        7.4655264195
      10
 i =      648, time =       24.818, E =       -41.0449314541
  N         6.3001792076        7.4608033660        6.8019775751
  H         4.4532951810        4.5696065501        6.7979957619
  H         4.5379215414       10.3124730715        6.6022582126
  H         6.8483493593        6.8247714792        3.9411021220
  C         7.4021481573        7.5276769691        7.6528127746
  H         7.4293931745        5.6673433107       10.2913594497
  H         7.4540569812        9.3399110795       10.2242520470
  C         8.8027066398        7.4824343600        6.5491945258
  O         8.6315292731        7.1828876284        5.2937926784
  O        10.1122426905        7.7684660518        7.4676497375
      10
 i =      649, time =       24.857, E =       -41.0290178593
  N         6.2992569188        7.4606539839        6.8025670187
  H         4.4420246743        4.5516527241        6.8010761819
  H         4.5285041621       10.3283508835        6.6018723021
  H         6.8436575970        6.8186020359        3.9203714162
  C         7.4007590369        7.5279925752        7.6540575281
  H         7.4315720236        5.6533235710       10.3084249830
  H         7.4555226846        9.3540013870       10.2409737876
  C         8.8029559631        7.4824048849        6.5487098505
  O         8.6327750211        7.1819438394        5.2919521587
  O        10.1145848961        7.7697539098        7.4697470947
      10
 i =      650, time =       24.895, E =       -41.0681164875
  N         6.2982987538        7.4605063347        6.8031377076
  H         4.4307675427        4.5337367104        6.8041424877
  H         4.5190645647       10.3442950410        6.6015683856
  H         6.8387733743        6.8123328226        3.8995495119
  C         7.3993757090        7.5283154811        7.6553153271
  H         7.4337078631        5.6393357127       10.3255107713
  H         7.4568977530        9.3680873254       10.2577063771
  C         8.8031872264        7.4823716987        6.5482092916
  O         8.6340596812        7.1809801980        5.2900893407
  O        10.1168894093        7.7710136899        7.4718415140
      10
 i =      651, time =       24.933, E =       -41.1180086214
  N         6.2973566872        7.4603569552        6.8037078635
  H         4.4195587558        4.5157990832        6.8071867058
  H         4.5095630781       10.3603331722        6.6013409395
  H         6.8337037594        6.8059891200        3.8785855008
  C         7.3979962681        7.5286403678        7.6565808008
  H         7.4357991010        5.6253553609       10.3426798311
  H         7.4581923599        9.3821995523       10.2743915903
  C         8.8033848170        7.4823186622        6.5476864388
  O         8.6353717970        7.1799796218        5.2881596695
  O        10.1192030486        7.7722532969        7.4739330486
      10
 i =      652, time =       24.972, E =       -41.1263223426
  N         6.2963753745        7.4602061522        6.8042791938
  H         4.4084139427        4.4977949958        6.8101967569
  H         4.4999598530       10.3765050052        6.6011926113
  H         6.8284341284        6.7995773719        3.8574277348
  C         7.3966148894        7.5289614841        7.6578692434
  H         7.4378521024        5.6113368592       10.3599527554
  H         7.4594018674        9.3963902300       10.2910272941
  C         8.8035887344        7.4823088888        6.5471602711
  O         8.6367139486        7.1789686965        5.2861936389
  O        10.1214961706        7.7734652004        7.4760060125
      10
 i =      653, time =       25.010, E =       -41.1353585998
  N         6.2953803957        7.4600582691        6.8048433647
  H         4.3973324953        4.4796862249        6.8131705141
  H         4.4902428771       10.3927670142        6.6011242462
  H         6.8229715421        6.7931267237        3.8360505263
  C         7.3952418066        7.5292824697        7.6591565901
  H         7.4398546240        5.5972262962       10.3773276771
  H         7.4605261174        9.4106982496       10.3076360470
  C         8.8037915921        7.4822643379        6.5466150223
  O         8.6380893227        7.1779552620        5.2841640799
  O        10.1237748735        7.7746467469        7.4780877957
      10
 i =      654, time =       25.048, E =       -41.1857775340
  N         6.2944045587        7.4599007782        6.8053942671
  H         4.3862974048        4.4614789919        6.8160939927
  H         4.4804283086       10.4090428617        6.6011306010
  H         6.8173945463        6.7866719154        3.8145736343
  C         7.3938573164        7.5296061244        7.6604678383
  H         7.4417921678        5.5829949383       10.3947824039
  H         7.4615636905        9.4251477241       10.3242747608
  C         8.8040291600        7.4822587448        6.5461038481
  O         8.6394849396        7.1769310056        5.2820825281
  O        10.1260538363        7.7758228301        7.4801438347
      10
 i =      655, time =       25.087, E =       -41.2071757260
  N         6.2934233222        7.4597233718        6.8059358889
  H         4.3752859303        4.4432156910        6.8189582706
  H         4.4705185787       10.4252909419        6.6012176389
  H         6.8116308721        6.7801951901        3.7929924407
  C         7.3924636833        7.5299484447        7.6617897617
  H         7.4436652755        5.5686481630       10.4122499797
  H         7.4625250944        9.4397279566       10.3409900401
  C         8.8042978148        7.4822003106        6.5456017572
  O         8.6408940054        7.1758915487        5.2799388325
  O        10.1283254442        7.7769948302        7.4821985794
      10
 i =      656, time =       25.125, E =       -41.2350600611
  N         6.2924034685        7.4595499623        6.8064785882
  H         4.3642676123        4.4249676526        6.8217578468
  H         4.4605265919       10.4415009262        6.6013825249
  H         6.8057502174        6.7737464349        3.7714086519
  C         7.3910803470        7.5302829433        7.6631345739
  H         7.4454666234        5.5541959801       10.4296877107
  H         7.4634059564        9.4543985398       10.3578171534
  C         8.8045725741        7.4821929339        6.5452081286
  O         8.6423262686        7.1748426616        5.2777530665
  O        10.1305970135        7.7781601717        7.4842452217
      10
 i =      657, time =       25.163, E =       -41.2920178753
  N         6.2913895543        7.4594004914        6.8070112908
  H         4.3532004950        4.4067760960        6.8244869848
  H         4.4504870157       10.4576639656        6.6016259430
  H         6.7997552602        6.7673341830        3.7497913313
  C         7.3897016513        7.5306183326        7.6644858187
  H         7.4472004929        5.5396674445       10.4470722165
  H         7.4642040530        9.4691132064       10.3747793640
  C         8.8048656037        7.4821985853        6.5448462380
  O         8.6437765380        7.1737646153        5.2755443493
  O        10.1328706855        7.7793055349        7.4862954715
      10
 i =      658, time =       25.201, E =       -41.2950508922
  N         6.2903464125        7.4592501597        6.8075270492
  H         4.3420502534        4.3886410702        6.8271432724
  H         4.4404481687       10.4738026700        6.6019554120
  H         6.7936159048        6.7609681176        3.7280659861
  C         7.3882664138        7.5309540140        7.6658732744
  H         7.4488730009        5.5251134847       10.4644120961
  H         7.4649283138        9.4838256550       10.3918329247
  C         8.8052232852        7.4821911964        6.5444350815
  O         8.6452895580        7.1726860745        5.2732988960
  O        10.1351324019        7.7804322353        7.4883474847
      10
 i =      659, time =       25.240, E =       -41.2835307079
  N         6.2892997003        7.4590752868        6.8080043570
  H         4.3308030344        4.3705339527        6.8297177578
  H         4.4304291774       10.4899871881        6.6023684708
  H         6.7874061837        6.7546700766        3.7061385760
  C         7.3868745017        7.5312932319        7.6672954410
  H         7.4504722595        5.5105850358       10.4817558484
  H         7.4655798142        9.4985006086       10.4089088870
  C         8.8055986771        7.4821969704        6.5440201592
  O         8.6468370146        7.1715728771        5.2709962129
  O        10.1374027637        7.7815425664        7.4904048774
      10
 i =      660, time =       25.278, E =       -41.2953428310
  N         6.2882343076        7.4588699620        6.8084933854
  H         4.3194614936        4.3523979659        6.8322125304
  H         4.4204549906       10.5062640172        6.6028630972
  H         6.7811444873        6.7484274641        3.6840015541
  C         7.3854657449        7.5316237992        7.6687490210
  H         7.4519994303        5.4961094068       10.4991560653
  H         7.4661557851        9.5131486739       10.4259721702
  C         8.8059580135        7.4822156119        6.5436283050
  O         8.6484419749        7.1704557483        5.2686996534
  O        10.1396871951        7.7826327358        7.4924893153
      10
 i =      661, time =       25.316, E =       -41.2616386022
  N         6.2871431991        7.4586932847        6.8090063181
  H         4.3080405480        4.3341758609        6.8346260119
  H         4.4105494727       10.5226517114        6.6034377612
  H         6.7748361826        6.7422152724        3.6616572415
  C         7.3840732257        7.5319523063        7.6702239116
  H         7.4534587696        5.4816711771       10.5166623686
  H         7.4666551990        9.5277842422       10.4429914489
  C         8.8063146188        7.4822286491        6.5432365185
  O         8.6500226841        7.1693036742        5.2663266511
  O        10.1419825858        7.7836993017        7.4945789828
      10
 i =      662, time =       25.355, E =       -41.1962906067
  N         6.2860432213        7.4585029348        6.8094987232
  H         4.2965713151        4.3158566595        6.8369562966
  H         4.4007150020       10.5391296514        6.6040931873
  H         6.7684947713        6.7360436643        3.6392334013
  C         7.3826580118        7.5322745565        7.6717254310
  H         7.4548383421        5.4672383658       10.5342710472
  H         7.4670749505        9.5424494376       10.4599726130
  C         8.8066589443        7.4822642412        6.5428570392
  O         8.6515938593        7.1681298592        5.2638897364
  O        10.1443097797        7.7847503564        7.4966995732
      10
 i =      663, time =       25.393, E =       -41.1360729207
  N         6.2849641503        7.4583122078        6.8099949693
  H         4.2850922655        4.2974651794        6.8392039710
  H         4.3909367639       10.5556588263        6.6048278480
  H         6.7621702623        6.7299029783        3.6167780321
  C         7.3812526651        7.5326040195        7.6732523244
  H         7.4561333614        5.4527776591       10.5519412039
  H         7.4673999989        9.5571952547       10.4769635736
  C         8.8070331487        7.4822917402        6.5424168258
  O         8.6531804669        7.1669125704        5.2614005018
  O        10.1466523749        7.7857733046        7.4988228560
      10
 i =      664, time =       25.431, E =       -41.1458406634
  N         6.2838484498        7.4581209969        6.8104869190
  H         4.2736433712        4.2790609140        6.8413705437
  H         4.3811893614       10.5721865462        6.6056444963
  H         6.7558770310        6.7237782530        3.5942818046
  C         7.3798748713        7.5329393439        7.6748093125
  H         7.4573443570        5.4382396523       10.5696215020
  H         7.4676368770        9.5720594845       10.4940138083
  C         8.8074224672        7.4823254877        6.5419907087
  O         8.6547837837        7.1656726661        5.2588697479
  O        10.1490127574        7.7867867897        7.5009727825
      10
 i =      665, time =       25.470, E =       -41.1339679729
  N         6.2827009798        7.4579201836        6.8109595876
  H         4.2622495940        4.2606930690        6.8434562889
  H         4.3714460607       10.5886681701        6.6065456604
  H         6.7496131422        6.7176493786        3.5717039518
  C         7.3784940568        7.5332844363        7.6763742650
  H         7.4584710744        5.4235850354       10.5872656882
  H         7.4677892736        9.5870447907       10.5111507900
  C         8.8078047995        7.4823674025        6.5415804023
  O         8.6564159274        7.1644250166        5.2562565387
  O        10.1513960269        7.7877954910        7.5031364679
      10
 i =      666, time =       25.508, E =       -41.0937150062
  N         6.2815582024        7.4577241654        6.8114248710
  H         4.2509265387        4.2423881911        6.8454610641
  H         4.3616789540       10.6050872527        6.6075278320
  H         6.7433625592        6.7114928798        3.5489530929
  C         7.3771186843        7.5336294610        7.6779787492
  H         7.4595195168        5.4088184198       10.6048299387
  H         7.4678586634        9.6021236787       10.5283855523
  C         8.8081900883        7.4823955756        6.5411375167
  O         8.6581016908        7.1631513948        5.2536052770
  O        10.1537929731        7.7888091878        7.5053067172
      10
 i =      667, time =       25.546, E =       -41.0862373265
  N         6.2803943144        7.4575124878        6.8118759691
  H         4.2396785015        4.2241413133        6.8473859883
  H         4.3518578025       10.6214621027        6.6085884836
  H         6.7371404868        6.7052958218        3.5260630519
  C         7.3757543793        7.5339883116        7.6795914042
  H         7.4604918311        5.3939639407       10.6223580810
  H         7.4678479488        9.6172514011       10.5456885626
  C         8.8086213300        7.4824050701        6.5406944857
  O         8.6598009064        7.1618552993        5.2509194101
  O        10.1562152046        7.7898151141        7.5075034044
      10
 i =      668, time =       25.584, E =       -41.0922076695
  N         6.2792324930        7.4572910931        6.8123150996
  H         4.2284902570        4.2059015737        6.8492345396
  H         4.3419527182       10.6378473034        6.6097247498
  H         6.7309248577        6.6990313177        3.5030464791
  C         7.3743804600        7.5343511964        7.6812400732
  H         7.4613740675        5.3790674207       10.6399110501
  H         7.4677562099        9.6323763903       10.5629947882
  C         8.8090665166        7.4824404657        6.5402885820
  O         8.6615083956        7.1605424739        5.2481754533
  O        10.1586402797        7.7908068479        7.5097053766
      10
 i =      669, time =       25.623, E =       -41.0812953058
  N         6.2780529516        7.4570602501        6.8127626341
  H         4.2173291439        4.1876107291        6.8510053532
  H         4.3319473566       10.6543024359        6.6109339593
  H         6.7246870474        6.6926838612        3.4799773792
  C         7.3730012266        7.5347133608        7.6829176511
  H         7.4621666455        5.3641905712       10.6575305316
  H         7.4675815250        9.6474531088       10.5802550078
  C         8.8094952418        7.4824775802        6.5398700853
  O         8.6632292247        7.1591869421        5.2454329216
  O        10.1610788113        7.7917768629        7.5119400819
      10
 i =      670, time =       25.661, E =       -41.0230722646
  N         6.2768586421        7.4568527326        6.8131853671
  H         4.2061577856        4.1692243009        6.8527058839
  H         4.3218430416       10.6708609966        6.6122137964
  H         6.7184240341        6.6862437165        3.4569302737
  C         7.3716442746        7.5350736232        7.6846278222
  H         7.4628762766        5.3493624980       10.6752573900
  H         7.4673230613        9.6624703099       10.5974533181
  C         8.8099606881        7.4825019209        6.5394654408
  O         8.6649572670        7.1577948290        5.2426448426
  O        10.1635191133        7.7927287420        7.5141916691
      10
 i =      671, time =       25.699, E =       -41.0123972551
  N         6.2756623417        7.4566405692        6.8136209912
  H         4.1949410353        4.1507537412        6.8543380008
  H         4.3116569396       10.6875189113        6.6135564041
  H         6.7120968056        6.6797024538        3.4338817131
  C         7.3702449138        7.5354166804        7.6863747408
  H         7.4635091488        5.3345870350       10.6930968365
  H         7.4669755777        9.6774312416       10.6145756439
  C         8.8104593578        7.4825400943        6.5390562091
  O         8.6667066115        7.1563882361        5.2398362348
  O        10.1659649104        7.7936718563        7.5164660406
      10
 i =      672, time =       25.738, E =       -41.0204878864
  N         6.2744735675        7.4564255714        6.8140556876
  H         4.1836508873        4.1322474710        6.8559066052
  H         4.3014117359       10.7042450627        6.6149621832
  H         6.7056834143        6.6730555885        3.4107503020
  C         7.3688444043        7.5357769548        7.6881391252
  H         7.4640507441        5.3198547382       10.7109978103
  H         7.4665337240        9.6923762670       10.6316708562
  C         8.8109453982        7.4825821644        6.5386662416
  O         8.6684663923        7.1549716129        5.2370018331
  O        10.1684279150        7.7946061938        7.5187422637
      10
 i =      673, time =       25.776, E =       -41.0211847597
  N         6.2732629106        7.4561967314        6.8144979255
  H         4.1722707042        4.1137640021        6.8574170839
  H         4.2911321535       10.7209945916        6.6164317603
  H         6.6991883507        6.6663119919        3.3874801201
  C         7.3674520932        7.5361343194        7.6899679539
  H         7.4645067990        5.3051388568       10.7288912594
  H         7.4659963833        9.7073645495       10.6488208789
  C         8.8114112527        7.4826286702        6.5382796746
  O         8.6702096211        7.1535291077        5.2341515841
  O        10.1709021826        7.7955291043        7.5210274720
      10
 i =      674, time =       25.814, E =       -41.0263535245
  N         6.2720333335        7.4559625144        6.8149152156
  H         4.1608024967        4.0953465586        6.8588704595
  H         4.2808527658       10.7377146219        6.6179572834
  H         6.6925944289        6.6594888713        3.3640747793
  C         7.3660603299        7.5364899835        7.6917961882
  H         7.4648840830        5.2903798707       10.7467349840
  H         7.4653689756        9.7224292494       10.6660587035
  C         8.8119034352        7.4826683087        6.5378712601
  O         8.6719302018        7.1520594757        5.2312887125
  O        10.1733940212        7.7964381420        7.5233278810
      10
 i =      675, time =       25.853, E =       -41.0554303188
  N         6.2707877417        7.4557369143        6.8152941888
  H         4.1492615704        4.0770004262        6.8602749274
  H         4.2706084271       10.7543719979        6.6195376850
  H         6.6858664501        6.6525858473        3.3405630054
  C         7.3646983978        7.5368520176        7.6936626091
  H         7.4651890281        5.2755242327       10.7645143448
  H         7.4646565985        9.7375973154       10.6834041051
  C         8.8124163140        7.4827028832        6.5374544040
  O         8.6736814165        7.1505598643        5.2284328607
  O        10.1759149591        7.7973233861        7.5256486704
      10
 i =      676, time =       25.891, E =       -41.0442088354
  N         6.2695374685        7.4555125692        6.8156591482
  H         4.1376870307        4.0586972536        6.8616307703
  H         4.2604201715       10.7709737493        6.6211736907
  H         6.6790172737        6.6456261636        3.3170408517
  C         7.3633544748        7.5372236644        7.6955569960
  H         7.4654090493        5.2605513284       10.7822509973
  H         7.4638679546        9.7528805702       10.7008458068
  C         8.8129309721        7.4827315372        6.5370164969
  O         8.6754616921        7.1490473788        5.2255625248
  O        10.1784558596        7.7982198158        7.5279867943
      10
 i =      677, time =       25.929, E =       -41.0073986735
  N         6.2682687413        7.4552589418        6.8160372470
  H         4.1261223795        4.0403795662        6.8629431995
  H         4.2503009469       10.7875611949        6.6228638479
  H         6.6720391775        6.6386366390        3.2935425194
  C         7.3620048464        7.5375920889        7.6974596480
  H         7.4655463891        5.2454769676       10.8000053278
  H         7.4629997775        9.7682389088       10.7183235624
  C         8.8133799182        7.4827323369        6.5365561029
  O         8.6772291141        7.1475363143        5.2226817906
  O        10.1810329480        7.7991116794        7.5303569079
      10
 i =      678, time =       25.967, E =       -41.0059629819
  N         6.2669880424        7.4550090225        6.8163982544
  H         4.1146019541        4.0219880843        6.8642182404
  H         4.2402368950       10.8041880723        6.6246034863
  H         6.6649267506        6.6316389610        3.2700222785
  C         7.3606149511        7.5379592332        7.6993937529
  H         7.4656040553        5.2303390817       10.8178336697
  H         7.4620545936        9.7836083418       10.7357609587
  C         8.8138254568        7.4827226019        6.5360715363
  O         8.6789934898        7.1460278914        5.2198208283
  O        10.1836392767        7.7999959322        7.5327396161
      10
 i =      679, time =       26.006, E =       -41.0194947628
  N         6.2656872449        7.4547687129        6.8167484545
  H         4.1031545694        4.0035043557        6.8654565057
  H         4.2302297700       10.8208885316        6.6263886357
  H         6.6576881587        6.6246472812        3.2464020227
  C         7.3592002489        7.5383255150        7.7013401618
  H         7.4655842100        5.2151888110       10.8357631724
  H         7.4610261856        9.7989441985       10.7531335264
  C         8.8142819788        7.4827218540        6.5355981918
  O         8.6807422914        7.1444949620        5.2169604951
  O        10.1862627873        7.8008628856        7.5351464690
      10
 i =      680, time =       26.044, E =       -40.9941528742
  N         6.2643612291        7.4545177275        6.8170950138
  H         4.0917894346        3.9849548128        6.8666635456
  H         4.2202524789       10.8376820696        6.6282176607
  H         6.6503526343        6.6176922075        3.2226439504
  C         7.3578260270        7.5387025164        7.7033113478
  H         7.4654814708        5.2000807809       10.8537717539
  H         7.4599072976        9.8142213478       10.7704463943
  C         8.8147770703        7.4827130039        6.5351256776
  O         8.6824996709        7.1429230960        5.2141424856
  O        10.1889160704        7.8017242881        7.5375897482
      10
 i =      681, time =       26.082, E =       -40.9505907673
  N         6.2630287455        7.4542645112        6.8174384785
  H         4.0804998232        3.9663939584        6.8678438029
  H         4.2102772421       10.8545515485        6.6300838832
  H         6.6429587283        6.6107881322        3.1987724984
  C         7.3564748415        7.5390694911        7.7052882219
  H         7.4652991668        5.1850429014       10.8718080040
  H         7.4586969266        9.8294370779       10.7877325924
  C         8.8152956009        7.4826868744        6.5346114958
  O         8.6842169139        7.1413272119        5.2113206691
  O        10.1915924010        7.8025814313        7.5400659963
      10
 i =      682, time =       26.121, E =       -40.8707825549
  N         6.2616869784        7.4539980017        6.8177814306
  H         4.0692633590        3.9478787674        6.8689990597
  H         4.2002671209       10.8714444312        6.6319811051
  H         6.6354891817        6.6039362501        3.1748521298
  C         7.3551235536        7.5394701029        7.7072960680
  H         7.4650330813        5.1700679608       10.8898162567
  H         7.4573920541        9.8446219421       10.8050528324
  C         8.8158416307        7.4826515085        6.5340878679
  O         8.6859174545        7.1397178836        5.2085141283
  O        10.1943143512        7.8034410773        7.5425673853
      10
 i =      683, time =       26.159, E =       -40.8396955231
  N         6.2603418615        7.4537274009        6.8181154952
  H         4.0580471195        3.9294489639        6.8701299412
  H         4.1902049437       10.8883139282        6.6339022900
  H         6.6279970591        6.5971488667        3.1509351509
  C         7.3537626318        7.5398653414        7.7093255469
  H         7.4646774046        5.1551215277       10.9077552385
  H         7.4559964926        9.8598349561       10.8224775461
  C         8.8163628182        7.4826187348        6.5335397551
  O         8.6875700096        7.1381010600        5.2057139938
  O        10.1970888586        7.8042955348        7.5451033406
      10
 i =      684, time =       26.197, E =       -40.8614100231
  N         6.2589878967        7.4534543923        6.8184516931
  H         4.0468118561        3.9110838803        6.8712460011
  H         4.1800674997       10.9051352349        6.6358434390
  H         6.6205160578        6.5904283292        3.1270427672
  C         7.3523808122        7.5402485037        7.7113853983
  H         7.4642405505        5.1401596036       10.9256193641
  H         7.4545158457        9.8751238223       10.8400160607
  C         8.8168686862        7.4825673893        6.5329712892
  O         8.6892204063        7.1364860662        5.2028772870
  O        10.1999086890        7.8051427139        7.5476792268
      10
 i =      685, time =       26.236, E =       -40.8819746122
  N         6.2576305884        7.4531947823        6.8187898998
  H         4.0355199810        3.8927326460        6.8723504171
  H         4.1698469844       10.9218991953        6.6377987115
  H         6.6130534971        6.5837627895        3.1031134338
  C         7.3510060448        7.5406364658        7.7134883275
  H         7.4637148277        5.1251338723       10.9434561160
  H         7.4529566131        9.8905104405       10.8576305777
  C         8.8174081599        7.4825279004        6.5324201245
  O         8.6908777346        7.1348536249        5.2000577796
  O        10.2027812877        7.8059850931        7.5502826602
      10
 i =      686, time =       26.274, E =       -40.9123052525
  N         6.2562370372        7.4529154110        6.8190909959
  H         4.0241435229        3.8743281218        6.8734458087
  H         4.1595427085       10.9386320497        6.6397612666
  H         6.6056153687        6.5771371359        3.0790544943
  C         7.3496240847        7.5410231427        7.7156058286
  H         7.4630973113        5.1100122506       10.9613262748
  H         7.4513193336        9.9060005267       10.8752761344
  C         8.8179754556        7.4824830005        6.5318997213
  O         8.6925145437        7.1332002301        5.1972046821
  O        10.2057025115        7.8068304457        7.5529116878
      10
 i =      687, time =       26.312, E =       -40.9224469332
  N         6.2548474282        7.4526437492        6.8193756963
  H         4.0126708583        3.8558284411        6.8745364325
  H         4.1491771217       10.9553793594        6.6417240699
  H         6.5982329062        6.5705443889        3.0548851019
  C         7.3482403879        7.5414096725        7.7177567426
  H         7.4623976242        5.0947920429       10.9792839152
  H         7.4496126470        9.9215643635       10.8928998117
  C         8.8185958292        7.4824535599        6.5313638539
  O         8.6941280693        7.1315266275        5.1943281204
  O        10.2086685207        7.8076907568        7.5555535455
      10
 i =      688, time =       26.350, E =       -40.8944521631
  N         6.2534219248        7.4523716784        6.8196711718
  H         4.0011161879        3.8372449796        6.8756259732
  H         4.1387793480       10.9721892751        6.6436858557
  H         6.5909169268        6.5639687599        3.0306573080
  C         7.3468664348        7.5417886944        7.7199309736
  H         7.4616144620        5.0795084754       10.9973378433
  H         7.4478345746        9.9371513141       10.9104616110
  C         8.8192211042        7.4824135365        6.5308998429
  O         8.6957179878        7.1298253275        5.1914291762
  O        10.2116733516        7.8085493992        7.5582327290
      10
 i =      689, time =       26.389, E =       -40.8400040455
  N         6.2519958741        7.4520999165        6.8199462656
  H         3.9895023989        3.8186203126        6.8767177094
  H         4.1283777902       10.9890895183        6.6456375636
  H         6.5836369509        6.5573820692        3.0064277562
  C         7.3454626857        7.5421901638        7.7221213051
  H         7.4607424939        5.0642084774       11.0154604036
  H         7.4459893715        9.9527103800       10.9279694543
  C         8.8198155746        7.4823867139        6.5304317018
  O         8.6972871249        7.1281193672        5.1885303907
  O        10.2147226421        7.8094089741        7.5609374135
      10
 i =      690, time =       26.427, E =       -40.8249890274
  N         6.2505761946        7.4517994361        6.8202169225
  H         3.9778653212        3.8000171896        6.8778148164
  H         4.1180032085       11.0060695528        6.6475749250
  H         6.5763852828        6.5507592086        2.9822264536
  C         7.3440581990        7.5425775765        7.7243594948
  H         7.4597828442        5.0489366713       11.0336017399
  H         7.4440743464        9.9682093356       10.9454618419
  C         8.8204261057        7.4823619912        6.5299735597
  O         8.6988513016        7.1263849257        5.1856385504
  O        10.2178052804        7.8102639972        7.5636761677
      10
 i =      691, time =       26.465, E =       -40.7772395769
  N         6.2491212647        7.4515055242        6.8204738927
  H         3.9662470349        3.7814888835        6.8789225357
  H         4.1076814382       11.0230898845        6.6494907847
  H         6.5691580536        6.5440927809        2.9580424013
  C         7.3426613881        7.5429728798        7.7265854543
  H         7.4587438455        5.0337336730       11.0517012633
  H         7.4420929268        9.9836412655       10.9629913005
  C         8.8210757854        7.4823415329        6.5295284508
  O         8.7004025204        7.1246195316        5.1827411049
  O        10.2209027190        7.8111246979        7.5664322600
      10
 i =      692, time =       26.504, E =       -40.7376913329
  N         6.2476220994        7.4512353638        6.8207339210
  H         3.9546847124        3.7630373977        6.8800435082
  H         4.0974255546       11.0401058963        6.6513810460
  H         6.5619333094        6.5373604241        2.9337809381
  C         7.3412688251        7.5433676815        7.7288591346
  H         7.4576196165        5.0186116466       11.0697230093
  H         7.4400481388        9.9990371011       10.9806040914
  C         8.8217578965        7.4823266323        6.5291318335
  O         8.7019013816        7.1228319666        5.1798503092
  O        10.2240294010        7.8119848614        7.5691963992
      10
 i =      693, time =       26.542, E =       -40.7081803121
  N         6.2461288296        7.4509572946        6.8209675420
  H         3.9431972787        3.7446225222        6.8811836281
  H         4.0872359411       11.0570803693        6.6532411347
  H         6.5546649732        6.5305408537        2.9093893622
  C         7.3398484684        7.5437667175        7.7311394670
  H         7.4564095408        5.0035388454       11.0876814034
  H         7.4379447681       10.0144483450       10.9983134864
  C         8.8224567751        7.4823507087        6.5287888801
  O         8.7033728751        7.1210201732        5.1769543512
  O        10.2271671156        7.8128514453        7.5719592000
      10
 i =      694, time =       26.580, E =       -40.6556178680
  N         6.2446162497        7.4506640028        6.8211849592
  H         3.9317887100        3.7261791137        6.8823431449
  H         4.0771060466       11.0739918355        6.6550655063
  H         6.5473515901        6.5236331901        2.8849048161
  C         7.3383998837        7.5441650068        7.7334579731
  H         7.4551136376        4.9884651086       11.1056256539
  H         7.4357876954       10.0299251052       11.0160850276
  C         8.8231911255        7.4823659005        6.5284429558
  O         8.7048074097        7.1191963189        5.1740307056
  O        10.2303269902        7.8137143645        7.5747339930
      10
 i =      695, time =       26.619, E =       -40.6503552140
  N         6.2430687820        7.4503534259        6.8213842611
  H         3.9204527466        3.7076609353        6.8835279978
  H         4.0670117924       11.0908549363        6.6568456020
  H         6.5399663669        6.5166406938        2.8604188924
  C         7.3369853889        7.5445637033        7.7358097419
  H         7.4537335878        4.9733454423       11.1236170780
  H         7.4335822740       10.0454996644       11.0338648081
  C         8.8239090158        7.4823914761        6.5281019439
  O         8.7062237081        7.1173683000        5.1711275921
  O        10.2334986955        7.8145869931        7.5775086333
      10
 i =      696, time =       26.657, E =       -40.6243752319
  N         6.2414877495        7.4500400651        6.8215564658
  H         3.9091579035        3.6890466410        6.8847434740
  H         4.0569291486       11.1077147530        6.6585778878
  H         6.5324935306        6.5095593416        2.8359842119
  C         7.3355703902        7.5449918269        7.7381895030
  H         7.4522730160        4.9581442842       11.1416936986
  H         7.4313408952       10.0611699867       11.0515919737
  C         8.8245999466        7.4824024853        6.5277339607
  O         8.7076398220        7.1155370230        5.1681759006
  O        10.2366802017        7.8154598161        7.5802874535
      10
 i =      697, time =       26.695, E =       -40.5771317205
  N         6.2398998233        7.4497194737        6.8217068228
  H         3.8978665303        3.6703704922        6.8859911626
  H         4.0468235033       11.1246229786        6.6602594192
  H         6.5249160272        6.5023966847        2.8115870430
  C         7.3341724839        7.5454014178        7.7406012170
  H         7.4507284328        4.9428484512       11.1598585060
  H         7.4290659283       10.0769050078       11.0692391951
  C         8.8252883259        7.4824284547        6.5273457560
  O         8.7090361965        7.1136955261        5.1652038541
  O        10.2398647354        7.8163446701        7.5830788240
      10
 i =      698, time =       26.733, E =       -40.5857734021
  N         6.2383118081        7.4494012022        6.8218332623
  H         3.8865419096        3.6516924259        6.8872760054
  H         4.0366691345       11.1416175265        6.6618854926
  H         6.5172396034        6.4951727534        2.7871703577
  C         7.3327695344        7.5458270457        7.7430526560
  H         7.4491047576        4.9274805627       11.1780682115
  H         7.4267673970       10.0926540220       11.0868215324
  C         8.8260007054        7.4824325980        6.5269051529
  O         8.7103992169        7.1118251080        5.1622153744
  O        10.2430520900        7.8172164058        7.5858805434
      10
 i =      699, time =       26.772, E =       -40.5771237736
  N         6.2366793680        7.4490689453        6.8219625457
  H         3.8751536581        3.6330744786        6.8886023944
  H         4.0264400148       11.1586964038        6.6634534497
  H         6.5094735152        6.4879131548        2.7626738634
  C         7.3313643205        7.5462601607        7.7455180797
  H         7.4474116338        4.9120880833       11.1962607926
  H         7.4244502140       10.1083637204       11.1043862941
  C         8.8266954648        7.4824390355        6.5264464157
  O         8.7117316237        7.1099649499        5.1591923908
  O        10.2462351195        7.8180886399        7.5886935894
      10
 i =      700, time =       26.810, E =       -40.5520912465
  N         6.2350170090        7.4487478519        6.8220901927
  H         3.8636771076        3.6145390514        6.8899746849
  H         4.0161313175       11.1758274510        6.6649612481
  H         6.5016153081        6.4806408459        2.7380848891
  C         7.3299962850        7.5466911162        7.7480044556
  H         7.4456502413        4.8967191252       11.2143880765
  H         7.4221263116       10.1239997163       11.1219990138
  C         8.8273955846        7.4824633117        6.5259736422
  O         8.7130450330        7.1080902402        5.1561634494
  O        10.2494243475        7.8189806715        7.5915064123
      10
 i =      701, time =       26.848, E =       -40.5167616239
  N         6.2333087752        7.4484254587        6.8221882634
  H         3.8521078790        3.5960645160        6.8913978764
  H         4.0057460212       11.1929546661        6.6664061029
  H         6.4936868155        6.4733769380        2.7134633575
  C         7.3286174599        7.5471209671        7.7505097947
  H         7.4438200540        4.8814121813       11.2324426853
  H         7.4198017695       10.1395562681       11.1397022419
  C         8.8281183948        7.4824684858        6.5254807948
  O         8.7143272956        7.1061942664        5.1530978396
  O        10.2526146554        7.8198700058        7.5943142692
      10
 i =      702, time =       26.887, E =       -40.4647541488
  N         6.2316159342        7.4480881446        6.8222488446
  H         3.8404612643        3.5775901504        6.8928748462
  H         3.9952961516       11.2100374018        6.6677870259
  H         6.4857126022        6.4661455692        2.6888859161
  C         7.3272105378        7.5475486004        7.7530526172
  H         7.4419216258        4.8661889804       11.2504437589
  H         7.4174837013       10.1550619087       11.1574987840
  C         8.8288561408        7.4824777583        6.5249891903
  O         8.7155720322        7.1042955871        5.1500089815
  O        10.2557994465        7.8207685621        7.5971020548
      10
 i =      703, time =       26.925, E =       -40.3821618661
  N         6.2299094040        7.4477462186        6.8222888261
  H         3.8287674771        3.5590572435        6.8944093602
  H         3.9848055841       11.2270541227        6.6690988855
  H         6.4777233900        6.4589660758        2.6643763581
  C         7.3257827354        7.5479895947        7.7556177680
  H         7.4399574757        4.8510304533       11.2684500122
  H         7.4151763104       10.1705726273       11.1753558014
  C         8.8295545942        7.4824978231        6.5245334455
  O         8.7167921465        7.1023718217        5.1468777225
  O        10.2589836196        7.8216732450        7.5998779054
      10
 i =      704, time =       26.963, E =       -40.3019837506
  N         6.2281752182        7.4474172504        6.8223211838
  H         3.8170680051        3.5404376577        6.8960062911
  H         3.9743044637       11.2440230223        6.6703370937
  H         6.4697430338        6.4518525565        2.6398770403
  C         7.3243618417        7.5484132793        7.7582289389
  H         7.4379344284        4.8358908360       11.2865199089
  H         7.4128930943       10.1861364040       11.1932056057
  C         8.8302540470        7.4825355399        6.5240896663
  O         8.7180098276        7.1004407652        5.1437060355
  O        10.2621497532        7.8225892742        7.6026435682
      10
 i =      705, time =       27.002, E =       -40.1872036323
  N         6.2264402832        7.4470875852        6.8223292088
  H         3.8054010702        3.5217399675        6.8976701443
  H         3.9638296287       11.2609746932        6.6715033837
  H         6.4617954695        6.4448170236        2.6153061542
  C         7.3229355194        7.5488440753        7.7608578552
  H         7.4358590085        4.8207180216       11.3046830913
  H         7.4106406391       10.2017884127       11.2110002722
  C         8.8309825553        7.4825890105        6.5237025124
  O         8.7192035606        7.0985161814        5.1405144919
  O        10.2653029044        7.8235168567        7.6053963153
      10
 i =      706, time =       27.040, E =       -40.0435708146
  N         6.2246702218        7.4467393149        6.8223398759
  H         3.7937986013        3.5030140756        6.8994023290
  H         3.9534081421       11.2779611404        6.6725985447
  H         6.4538947399        6.4378619686        2.5906249231
  C         7.3215186762        7.5492874180        7.7635192702
  H         7.4337349972        4.8054754724       11.3229145528
  H         7.4084265825       10.2175371786       11.2287253892
  C         8.8317759219        7.4826697468        6.5233105093
  O         8.7203660921        7.0965944820        5.1372714055
  O        10.2684409814        7.8244526370        7.6081313103
      10
 i =      707, time =       27.078, E =       -39.9290073643
  N         6.2228971874        7.4463836228        6.8223516096
  H         3.7822755322        3.4843247062        6.9012055646
  H         3.9430551709       11.2950274738        6.6736211903
  H         6.4460608015        6.4309835404        2.5658749514
  C         7.3200715096        7.5497277658        7.7661945371
  H         7.4315736687        4.7901448608       11.3411630665
  H         7.4062598090       10.2333518115       11.2463934551
  C         8.8325319413        7.4827463251        6.5229328974
  O         8.7215040249        7.0946936046        5.1339896637
  O        10.2715672732        7.8253802767        7.6108569165
      10
 i =      708, time =       27.116, E =       -39.8372856039
  N         6.2211072612        7.4460373297        6.8223308732
  H         3.7708348241        3.4657134293        6.9030843064
  H         3.9327728205       11.3121831758        6.6745681924
  H         6.4382889067        6.4241726800        2.5411358121
  C         7.3185836213        7.5501725473        7.7689020465
  H         7.4293839367        4.7747409134       11.3593689947
  H         7.4041449107       10.2491809407       11.2640575586
  C         8.8333128770        7.4828270637        6.5225564112
  O         8.7226356680        7.0927974714        5.1306755099
  O        10.2746886741        7.8263215184        7.6135819662
      10
 i =      709, time =       27.155, E =       -39.7592055742
  N         6.2193160818        7.4456758128        6.8222826881
  H         3.7594567224        3.4471787742        6.9050417431
  H         3.9225535556       11.3293926010        6.6754388121
  H         6.4305900323        6.4174107097        2.5164590370
  C         7.3171068403        7.5506113737        7.7716355249
  H         7.4271666353        4.7593030826       11.3774976608
  H         7.4020843692       10.2649715817       11.2817773814
  C         8.8341043777        7.4828865899        6.5221441704
  O         8.7237474037        7.0909063173        5.1273229070
  O        10.2777899885        7.8272739581        7.6162948716
      10
 i =      710, time =       27.193, E =       -39.7418128215
  N         6.2175140982        7.4453089089        6.8222278358
  H         3.7481076064        3.4286725755        6.9070822822
  H         3.9123788075       11.3466037554        6.6762335523
  H         6.4229558211        6.4106805841        2.4918170104
  C         7.3156403946        7.5510529959        7.7743794133
  H         7.4249305593        4.7438839624       11.3955511691
  H         7.4000842465       10.2806913554       11.2995892791
  C         8.8348778131        7.4829686121        6.5217126520
  O         8.7248250849        7.0890022606        5.1239439891
  O        10.2808782388        7.8282467744        7.6190016670
      10
 i =      711, time =       27.231, E =       -39.6928430222
  N         6.2156677975        7.4449572495        6.8221756195
  H         3.7367505185        3.4101352377        6.9092068794
  H         3.9022223925       11.3637659079        6.6769519803
  H         6.4153642489        6.4039637811        2.4671345528
  C         7.3141730173        7.5514886106        7.7771647055
  H         7.4226826302        4.7285294255       11.4135687763
  H         7.3981529697       10.2963374238       11.3174854635
  C         8.8356712664        7.4830486246        6.5212596670
  O         8.7258730180        7.0871121870        5.1205409402
  O        10.2839650961        7.8292290785        7.6216960942
      10
 i =      712, time =       27.270, E =       -39.6449124515
  N         6.2138199542        7.4446055927        6.8221160520
  H         3.7253508545        3.3915194425        6.9114167144
  H         3.8920461248       11.3808584920        6.6775902140
  H         6.4077815717        6.3972345529        2.4423527747
  C         7.3126839281        7.5519181426        7.7799704269
  H         7.4204349041        4.7132558498       11.4316171014
  H         7.3962933766       10.3119428021       11.3354256568
  C         8.8364984884        7.4831330662        6.5207649096
  O         8.7268901800        7.0852252682        5.1170901966
  O        10.2870508701        7.8302265139        7.6243881081
      10
 i =      713, time =       27.308, E =       -39.6330660135
  N         6.2119553915        7.4442419694        6.8220493631
  H         3.7138767139        3.3728144897        6.9137115901
  H         3.8818212263       11.3978892117        6.6781493874
  H         6.4001850009        6.3904707887        2.4174877652
  C         7.3112317072        7.5523528797        7.7828084533
  H         7.4181927029        4.6980481590       11.4497456539
  H         7.3945069398       10.3275558338       11.3533499296
  C         8.8373252674        7.4832086359        6.5202371206
  O         8.7279090207        7.0833561813        5.1136056572
  O        10.2901086623        7.8312371189        7.6270714055
      10
 i =      714, time =       27.346, E =       -39.5751078774
  N         6.2100644621        7.4438708999        6.8219655223
  H         3.7023137947        3.3540598717        6.9160925113
  H         3.8715287310       11.4148953037        6.6786301009
  H         6.3925545750        6.3836555904        2.3926254018
  C         7.3097940812        7.5527994437        7.7856658118
  H         7.4159639137        4.6828705840       11.4679617036
  H         7.3927970635       10.3432247661       11.3712049429
  C         8.8381495727        7.4832814780        6.5197345532
  O         8.7289333667        7.0815069498        5.1101008875
  O        10.2931717882        7.8322600275        7.6297450499
      10
 i =      715, time =       27.385, E =       -39.5253180111
  N         6.2081498765        7.4435089305        6.8218920230
  H         3.6906701205        3.3353214240        6.9185583166
  H         3.8611562804       11.4319282261        6.6790309591
  H         6.3848730339        6.3767718034        2.3678397022
  C         7.3083469610        7.5532395428        7.7885392468
  H         7.4137586382        4.6676772536       11.4862340757
  H         7.3911677641       10.3589789187       11.3889750479
  C         8.8389650747        7.4833743941        6.5192928768
  O         8.7299501581        7.0796790215        5.1065514050
  O        10.2962311770        7.8332975604        7.6324159067
      10
 i =      716, time =       27.423, E =       -39.4842391165
  N         6.2062269089        7.4431360948        6.8218161551
  H         3.6789683738        3.3166523173        6.9211081591
  H         3.8507027926       11.4490365403        6.6793524324
  H         6.3771185173        6.3698049202        2.3431152375
  C         7.3068901587        7.5536888813        7.7914349816
  H         7.4115881257        4.6524169605       11.5045087464
  H         7.3896212746       10.3748234006       11.4066951154
  C         8.8397986168        7.4834834951        6.5188815832
  O         8.7309420493        7.0778524564        5.1029600295
  O        10.2992839178        7.8343463992        7.6350825059
      10
 i =      717, time =       27.461, E =       -39.4225558314
  N         6.2042731061        7.4427503948        6.8217243862
  H         3.6672386098        3.2980624070        6.9237391570
  H         3.8401826004       11.4662307725        6.6795952141
  H         6.3692754095        6.3627470976        2.3183690606
  C         7.3054201807        7.5541408294        7.7943420924
  H         7.4094500887        4.6370655878       11.5227342086
  H         7.3881603463       10.3907289115       11.4244230143
  C         8.8406504135        7.4836045192        6.5184919647
  O         8.7319137574        7.0760611349        5.0993509237
  O        10.3023419262        7.8354096002        7.6377467620
      10
 i =      718, time =       27.499, E =       -39.3750321297
  N         6.2022934517        7.4423797780        6.8216162117
  H         3.6555230653        3.2795221473        6.9264503459
  H         3.8296217248       11.4834822138        6.6797620784
  H         6.3613379546        6.3556006599        2.2935393525
  C         7.3039578140        7.5545941192        7.7972684791
  H         7.4073527867        4.6216331583       11.5408866805
  H         7.3867855428       10.4066399440       11.4422145862
  C         8.8414999327        7.4837205291        6.5180792589
  O         8.7328676761        7.0742473411        5.0957217061
  O        10.3054055530        7.8364941185        7.6404048656
      10
 i =      719, time =       27.538, E =       -39.3118599625
  N         6.2002931899        7.4419983846        6.8215030856
  H         3.6438588924        3.2609751100        6.9292386860
  H         3.8190504281       11.5007473106        6.6798533909
  H         6.3533121299        6.3483790269        2.2686213754
  C         7.3025092972        7.5550509375        7.8002433564
  H         7.4053028879        4.6061520206       11.5589842908
  H         7.3854960863       10.4225034690       11.4600983464
  C         8.8423429611        7.4838479419        6.5176552487
  O         8.7338062251        7.0724313555        5.0920601581
  O        10.3084725316        7.8376009608        7.6430702340
      10
 i =      720, time =       27.576, E =       -39.2732190470
  N         6.1983024550        7.4416203357        6.8213676144
  H         3.6322702662        3.2423635278        6.9320975889
  H         3.8085021003       11.5179740515        6.6798686277
  H         6.3452121915        6.3410937835        2.2436798690
  C         7.3010570246        7.5555054791        7.8032539016
  H         7.4033058307        4.5906755994       11.5770769320
  H         7.3842942508       10.4382891653       11.4780605782
  C         8.8431961592        7.4839645068        6.5172200725
  O         8.7347327517        7.0706461992        5.0883639718
  O        10.3115519499        7.8387252058        7.6457270301
      10
 i =      721, time =       27.614, E =       -39.2599160923
  N         6.1962959654        7.4412388866        6.8212207956
  H         3.6207629372        3.2236633693        6.9350205977
  H         3.7980038384       11.5351316869        6.6798062057
  H         6.3370533667        6.3337641499        2.2187938047
  C         7.2996314845        7.5559665260        7.8062874910
  H         7.4013652212        4.5752524321       11.5952226007
  H         7.3831760637       10.4539951064       11.4960458228
  C         8.8440593419        7.4840919225        6.5167758139
  O         8.7356497234        7.0688938051        5.0846442112
  O        10.3146481939        7.8398677683        7.6484042703
      10
 i =      722, time =       27.653, E =       -39.2207784821
  N         6.1942410788        7.4408441478        6.8210718672
  H         3.6093306904        3.2049008066        6.9380003918
  H         3.7875741892       11.5522250199        6.6796657373
  H         6.3288584638        6.3264148400        2.1939746063
  C         7.2982024718        7.5564224698        7.8093336343
  H         7.3994890764        4.5599059392       11.6134532489
  H         7.3821463146       10.4696544888       11.5139910439
  C         8.8449349276        7.4842355120        6.5163082662
  O         8.7365612980        7.0671632718        5.0809011185
  O        10.3177547095        7.8410308935        7.6510891264
      10
 i =      723, time =       27.691, E =       -39.1994377258
  N         6.1921755850        7.4404485529        6.8208957903
  H         3.5979470358        3.1861312076        6.9410283234
  H         3.7772159991       11.5692948310        6.6794461568
  H         6.3206585373        6.3190689543        2.1691734320
  C         7.2967820171        7.5568920496        7.8124143358
  H         7.3976770164        4.5446314280       11.6317604736
  H         7.3812037511       10.4853215578       11.5318546080
  C         8.8458119596        7.4843787061        6.5158273919
  O         8.7374534549        7.0654237261        5.0771300173
  O        10.3208799320        7.8422175644        7.6537887438
      10
 i =      724, time =       27.729, E =       -39.1962081662
  N         6.1900804923        7.4400537954        6.8206906543
  H         3.5865753299        3.1674135730        6.9440950962
  H         3.7669245001       11.5863903688        6.6791480105
  H         6.3124770045        6.3117507462        2.1443069422
  C         7.2953281091        7.5573606890        7.8155284559
  H         7.3959339555        4.5293989364       11.6500992253
  H         7.3803477070       10.5010461550       11.5496347346
  C         8.8466934871        7.4845188419        6.5153512751
  O         8.7383348678        7.0636919028        5.0733255473
  O        10.3240257877        7.8434185185        7.6564809303
      10
 i =      725, time =       27.768, E =       -39.1896963716
  N         6.1879841437        7.4396458453        6.8204861663
  H         3.5751785015        3.1487788720        6.9471908229
  H         3.7566801383       11.6035543853        6.6787712899
  H         6.3043331324        6.3044781302        2.1193419023
  C         7.2938670965        7.5578260853        7.8186713179
  H         7.3942643886        4.5141588565       11.6684062702
  H         7.3795777804       10.5168613522       11.5673742036
  C         8.8475820145        7.4846904612        6.5149207650
  O         8.7392185936        7.0619726333        5.0695201598
  O        10.3271837375        7.8446468393        7.6591890333
      10
 i =      726, time =       27.806, E =       -39.1812070762
  N         6.1858540380        7.4392241974        6.8202675276
  H         3.5637246737        3.1302165248        6.9503067122
  H         3.7464570130       11.6207993276        6.6783187908
  H         6.2962520588        6.2972716373        2.0943311100
  C         7.2924073496        7.5582941698        7.8218340703
  H         7.3926732011        4.4988608974       11.6866400027
  H         7.3788952708       10.5327654227       11.5851350892
  C         8.8484889622        7.4848635419        6.5144981475
  O         8.7400888083        7.0602821959        5.0656954927
  O        10.3303639684        7.8458929814        7.6619029389
      10
 i =      727, time =       27.844, E =       -39.1698702551
  N         6.1837098117        7.4388195244        6.8200099265
  H         3.5521891075        3.1116706533        6.9534316563
  H         3.7362215179       11.6381062883        6.6777883793
  H         6.2882464587        6.2901444829        2.0693529695
  C         7.2909498859        7.5587645018        7.8250401229
  H         7.3911573010        4.4834799120       11.7047956905
  H         7.3782994392       10.5487220064       11.6029690105
  C         8.8493831483        7.4850441358        6.5140966021
  O         8.7409459237        7.0585902574        5.0618703046
  O        10.3335712685        7.8471679730        7.6646314877
      10
 i =      728, time =       27.882, E =       -39.1841045461
  N         6.1815546386        7.4384108781        6.8197459402
  H         3.5405660670        3.0930775034        6.9565544405
  H         3.7259456991       11.6554211810        6.6771827832
  H         6.2803201416        6.2830982205        2.0444472704
  C         7.2894878254        7.5592405072        7.8282766020
  H         7.3897208598        4.4680161984       11.7229105662
  H         7.3777885951       10.5646773647       11.6208940960
  C         8.8502890284        7.4852173614        6.5136893447
  O         8.7417895720        7.0569217608        5.0580456461
  O        10.3368003631        7.8484617359        7.6673646860
      10
 i =      729, time =       27.921, E =       -39.2181059176
  N         6.1793790489        7.4379925765        6.8194899362
  H         3.5288702787        3.0744030531        6.9596651177
  H         3.7156058618       11.6726942486        6.6765017730
  H         6.2724645679        6.2761353522        2.0195771313
  C         7.2880174042        7.5597198192        7.8315184187
  H         7.3883677406        4.4525036675       11.7410395607
  H         7.3773609823       10.5805817049       11.6388859402
  C         8.8511982634        7.4854012968        6.5132599949
  O         8.7426384972        7.0552594744        5.0542290916
  O        10.3400471017        7.8497727739        7.6701139256
      10
 i =      730, time =       27.959, E =       -39.2368735712
  N         6.1771895843        7.4375820139        6.8192010885
  H         3.5171320685        3.0556535689        6.9627536441
  H         3.7051867431       11.6898959919        6.6757438013
  H         6.2646741179        6.2692466159        1.9946572765
  C         7.2865201451        7.5601910674        7.8348075333
  H         7.3870999349        4.4369926765       11.7592373631
  H         7.3770181450       10.5964069151       11.6568875730
  C         8.8521105223        7.4855743588        6.5128243600
  O         8.7434699618        7.0536158871        5.0504093052
  O        10.3433153394        7.8511033082        7.6728798528
      10
 i =      731, time =       27.997, E =       -39.2653419309
  N         6.1749766314        7.4371700194        6.8189122018
  H         3.5053880084        3.0368736561        6.9658106990
  H         3.6946915373       11.7070303509        6.6749099005
  H         6.2569264366        6.2624168540        1.9696401344
  C         7.2850497788        7.5606637889        7.8381239867
  H         7.3859152298        4.4215299638       11.7775226776
  H         7.3767613467       10.6121567960       11.6748383176
  C         8.8530244701        7.4857762478        6.5123992874
  O         8.7442937929        7.0519755115        5.0465948875
  O        10.3466160962        7.8524563951        7.6756702780
      10
 i =      732, time =       28.036, E =       -39.2808749412
  N         6.1727542831        7.4367464840        6.8186112932
  H         3.4936768858        3.0181253183        6.9688267773
  H         3.6841298245       11.7241397847        6.6739999852
  H         6.2491991713        6.2556272703        1.9445585303
  C         7.2835660471        7.5611477197        7.8414712599
  H         7.3848143067        4.4061458662       11.7958686060
  H         7.3765884333       10.6278651642       11.6927019290
  C         8.8539469535        7.4859810731        6.5119592972
  O         8.7450886705        7.0503164334        5.0427821671
  O        10.3499622217        7.8538281826        7.6784853852
      10
 i =      733, time =       28.074, E =       -39.2353192776
  N         6.1705246571        7.4363206936        6.8183010594
  H         3.4820289895        2.9994529413        6.9717918203
  H         3.6735292577       11.7412732619        6.6730132947
  H         6.2414657413        6.2488534235        1.9194956813
  C         7.2820865842        7.5616249930        7.8448394381
  H         7.3837980304        4.3908380697       11.8142226825
  H         7.3765002256       10.6435857166       11.7104872192
  C         8.8548931581        7.4861752200        6.5115103702
  O         8.7459086903        7.0486866805        5.0389760359
  O        10.3533381241        7.8552265509        7.6813207971
      10
 i =      734, time =       28.112, E =       -39.1520096487
  N         6.1682745663        7.4358938879        6.8179758798
  H         3.4704625117        2.9808590601        6.9746986410
  H         3.6629217836       11.7584731584        6.6719511088
  H         6.2336984924        6.2420735420        1.8945045361
  C         7.2806350704        7.5621038418        7.8482349234
  H         7.3828699321        4.3755807272       11.8325212037
  H         7.3765003407       10.6593703832       11.7282477947
  C         8.8558295138        7.4863748894        6.5111001856
  O         8.7467255012        7.0470586411        5.0351639915
  O        10.3567467457        7.8566519691        7.6841824342
      10
 i =      735, time =       28.151, E =       -39.1045505601
  N         6.1659954358        7.4354579657        6.8176451330
  H         3.4589781739        2.9623051504        6.9775404416
  H         3.6523411873       11.7757510612        6.6708159056
  H         6.2258692613        6.2352630649        1.8695663389
  C         7.2791525346        7.5625984135        7.8516331949
  H         7.3820311550        4.3603230742       11.8507357848
  H         7.3765873920       10.6752459120       11.7460443708
  C         8.8567831205        7.4865850665        6.5107044093
  O         8.7475533236        7.0454551802        5.0313373617
  O        10.3601858781        7.8580929561        7.6870695357
      10
 i =      736, time =       28.189, E =       -39.1056964427
  N         6.1637060444        7.4350359925        6.8172876594
  H         3.4475597023        2.9437303167        6.9803094948
  H         3.6418156828       11.7930853508        6.6696100332
  H         6.2179654276        6.2284034513        1.8446069167
  C         7.2776503433        7.5630790871        7.8550784042
  H         7.3812791145        4.3450151058       11.8688843996
  H         7.3767557634       10.6912041806       11.7639189523
  C         8.8577742439        7.4868048293        6.5103259043
  O         8.7483582010        7.0438384566        5.0275160191
  O        10.3636514093        7.8595483170        7.6899655312
      10
 i =      737, time =       28.227, E =       -39.0997504315
  N         6.1613982134        7.4346184295        6.8169382143
  H         3.4361727337        2.9250804821        6.9830003714
  H         3.6313590105       11.8104302236        6.6683329775
  H         6.2099734921        6.2214771295        1.8195608698
  C         7.2761460699        7.5635535190        7.8585589050
  H         7.3806153034        4.3296217144       11.8870205883
  H         7.3770079818       10.7072058229       11.7818787985
  C         8.8587681510        7.4870255636        6.5099795705
  O         8.7491580598        7.0422170237        5.0237060197
  O        10.3671362791        7.8610214491        7.6928804699
      10
 i =      738, time =       28.265, E =       -39.0589208011
  N         6.1590663599        7.4341778280        6.8165587940
  H         3.4247809844        2.9063470529        6.9856114036
  H         3.6209777626       11.8277320939        6.6669873440
  H         6.2018884965        6.2144719380        1.7944400295
  C         7.2746261932        7.5640501307        7.8620822957
  H         7.3800381022        4.3141394196       11.9052025871
  H         7.3773443643       10.7231975225       11.7998903713
  C         8.8597637469        7.4872640157        6.5096156680
  O         8.7499615411        7.0406074945        5.0199019181
  O        10.3706443634        7.8625152804        7.6958184902
      10
 i =      739, time =       28.304, E =       -38.9558943734
  N         6.1567158225        7.4337376980        6.8161727812
  H         3.4133481507        2.8875632198        6.9881401854
  H         3.6106643388       11.8449595958        6.6655746790
  H         6.1937165355        6.2073828372        1.7693166976
  C         7.2730976169        7.5645456291        7.8656095879
  H         7.3795471953        4.2985982841       11.9234682681
  H         7.3777621247       10.7391318627       11.8178951482
  C         8.8607732803        7.4875037385        6.5092447205
  O         8.7507606586        7.0390117346        5.0161128985
  O        10.3741780621        7.8640327563        7.6987644269
      10
 i =      740, time =       28.342, E =       -38.8574292421
  N         6.1543551596        7.4333050580        6.8157665892
  H         3.4018441807        2.8687883939        6.9905847848
  H         3.6003999983       11.8621148366        6.6640966962
  H         6.1854748293        6.2002080606        1.7442608590
  C         7.2715695425        7.5650417169        7.8691756368
  H         7.3791405242        4.2830489261       11.9418161216
  H         7.3782646259       10.7549820726       11.8358358111
  C         8.8618066302        7.4877460642        6.5088555591
  O         8.7515516358        7.0374076561        5.0123297951
  O        10.3777392450        7.8655714416        7.7017356417
      10
 i =      741, time =       28.380, E =       -38.7750958467
  N         6.1519732255        7.4328443137        6.8153443838
  H         3.3902535708        2.8500793015        6.9929436576
  H         3.5901557176       11.8792324788        6.6625556136
  H         6.1771858989        6.1929556733        1.7192728946
  C         7.2700351095        7.5655381556        7.8727725259
  H         7.3788180728        4.2675411519       11.9602052279
  H         7.3788535902       10.7707589552       11.8536919825
  C         8.8628329526        7.4879784188        6.5084881861
  O         8.7523464553        7.0358062266        5.0085396042
  O        10.3813250012        7.8671240813        7.7047397855
      10
 i =      742, time =       28.419, E =       -38.7224847054
  N         6.1495820341        7.4324085036        6.8149219050
  H         3.3785822330        2.8314553592        6.9952172717
  H         3.5798971741       11.8963651381        6.6609538966
  H         6.1688741769        6.1856377328        1.6942833246
  C         7.2685047532        7.5660355666        7.8763986976
  H         7.3785790763        4.2521086638       11.9785755416
  H         7.3795301002       10.7865024690       11.8714833594
  C         8.8638908420        7.4882445259        6.5081550218
  O         8.7531580211        7.0342039922        5.0047434084
  O        10.3849298833        7.8686898009        7.7077617050
      10
 i =      743, time =       28.457, E =       -38.6434441802
  N         6.1471749265        7.4319735179        6.8144906300
  H         3.3668508775        2.8128864756        6.9974070730
  H         3.5695940053       11.9135619455        6.6592941460
  H         6.1605697578        6.1782736714        1.6692207962
  C         7.2669532763        7.5665258716        7.8800445598
  H         7.3784271664        4.2367567608       11.9968767535
  H         7.3802934196       10.8022679711       11.8892655505
  C         8.8649716540        7.4885258014        6.5078313966
  O         8.7539524049        7.0325923799        5.0009247990
  O        10.3885467340        7.8702678860        7.7107917463
      10
 i =      744, time =       28.495, E =       -38.5714395619
  N         6.1447708283        7.4315162027        6.8140478217
  H         3.3550928977        2.7943176622        6.9995140039
  H         3.5592238667       11.9308408265        6.6575810653
  H         6.1522965677        6.1708867880        1.6440745039
  C         7.2653852344        7.5670248896        7.8837045632
  H         7.3783604977        4.2214623040       12.0150902225
  H         7.3811432917       10.8181011512       11.9070974175
  C         8.8660460164        7.4888207452        6.5075316196
  O         8.7547436470        7.0309815930        4.9970964019
  O        10.3921859460        7.8718673085        7.7138478495
      10
 i =      745, time =       28.534, E =       -38.4993664808
  N         6.1423407075        7.4310662378        6.8136165788
  H         3.3433500526        2.7756929498        7.0015392477
  H         3.5487779625       11.9481831898        6.6558198441
  H         6.1440805766        6.1635024223        1.6189153993
  C         7.2638494426        7.5675162919        7.8873848458
  H         7.3783794440        4.2061734464       12.0332521805
  H         7.3820809431       10.8340224457       11.9250129153
  C         8.8671243815        7.4891044455        6.5072021354
  O         8.7555367963        7.0293583854        4.9932478669
  O        10.3958244906        7.8734807686        7.7169282819
      10
 i =      746, time =       28.572, E =       -38.3662278810
  N         6.1398978395        7.4306314277        6.8131598830
  H         3.3316591795        2.7569805674        7.0034852260
  H         3.5382559024       11.9655449502        6.6540160265
  H         6.1359356219        6.1561464468        1.5938161300
  C         7.2623060248        7.5680026071        7.8910942886
  H         7.3784863790        4.1908368085       12.0514247130
  H         7.3831040760       10.8500189891       11.9430092113
  C         8.8682242087        7.4893953574        6.5068452742
  O         8.7563407598        7.0277322527        4.9893821865
  O        10.3994812302        7.8751106506        7.7200262575
      10
 i =      747, time =       28.610, E =       -38.2713558035
  N         6.1374559906        7.4301816109        6.8126937476
  H         3.3200436833        2.7381989637        7.0053562709
  H         3.5276719180       11.9828758996        6.6521736930
  H         6.1278763961        6.1488413197        1.5687995304
  C         7.2607467849        7.5684909327        7.8948154331
  H         7.3786818563        4.1754154709       12.0696638608
  H         7.3842121116       10.8660510893       11.9610444838
  C         8.8693182983        7.4896882270        6.5065039669
  O         8.7571452355        7.0260999446        4.9855103391
  O        10.4031519143        7.8767561297        7.7231513362
      10
 i =      748, time =       28.648, E =       -38.1627760624
  N         6.1350004105        7.4297414577        6.8122112439
  H         3.3085123260        2.7194052975        7.0071556562
  H         3.5170511046       12.0001395296        6.6502978597
  H         6.1198954858        6.1416052741        1.5438032283
  C         7.2591721109        7.5689843915        7.8985626480
  H         7.3789619992        4.1599045343       12.0879913751
  H         7.3854052345       10.8820618720       11.9790539025
  C         8.8704075177        7.4899855758        6.5062003439
  O         8.7579344678        7.0244754333        4.9815987048
  O        10.4068340847        7.8784142577        7.7263012899
      10
 i =      749, time =       28.687, E =       -38.0357265239
  N         6.1325436853        7.4292999018        6.8117200880
  H         3.2970568925        2.7006617097        7.0088849873
  H         3.5064241724       12.0173335343        6.6483940168
  H         6.1119877757        6.1344491565        1.5187466643
  C         7.2575744711        7.5694768755        7.9023424019
  H         7.3793267423        4.1443309134       12.1063844345
  H         7.3866821503       10.8980052885       11.9969886312
  C         8.8715097714        7.4902928952        6.5059089650
  O         8.7587384595        7.0228326131        4.9776644272
  O        10.4105241222        7.8800739715        7.7294694823
      10
 i =      750, time =       28.725, E =       -37.9411274431
  N         6.1300744114        7.4288412521        6.8112139158
  H         3.2856517097        2.6820024974        7.0105456157
  H         3.4958227239       12.0344894792        6.6464676464
  H         6.1041364250        6.1273791248        1.4936090268
  C         7.2559839568        7.5699748447        7.9061423164
  H         7.3797767124        4.1287413427       12.1247873575
  H         7.3880450084       10.9138643340       12.0148397968
  C         8.8726338094        7.4905959766        6.5055989572
  O         8.7595467411        7.0211854979        4.9737128580
  O        10.4142172977        7.8817551663        7.7326498999
      10
 i =      751, time =       28.763, E =       -37.8289805332
  N         6.1275921985        7.4283967535        6.8107026154
  H         3.2742615722        2.6634178161        7.0121420387
  H         3.4852768966       12.0516541880        6.6445245342
  H         6.0963212125        6.1203956283        1.4684423771
  C         7.2543908030        7.5704787872        7.9099747760
  H         7.3803097361        4.1131906793       12.1431358161
  H         7.3894937892       10.9296566324       12.0326394472
  C         8.8737491257        7.4909168222        6.5052890389
  O         8.7603676343        7.0195139288        4.9697371872
  O        10.4179163705        7.8834542679        7.7358443618
      10
 i =      752, time =       28.802, E =       -37.6662060307
  N         6.1251085140        7.4279411459        6.8101756598
  H         3.2628470985        2.6448577524        7.0136782328
  H         3.4748033471       12.0688772140        6.6425705192
  H         6.0885138695        6.1134889741        1.4433342285
  C         7.2527830248        7.5709807247        7.9138196063
  H         7.3809306173        4.0977161983       12.1613966016
  H         7.3910260440       10.9454241043       12.0504425943
  C         8.8748664212        7.4912397820        6.5049868986
  O         8.7611846486        7.0178380053        4.9657171376
  O        10.4216170271        7.8851635838        7.7390596746
      10
 i =      753, time =       28.840, E =       -37.5296731341
  N         6.1226011745        7.4274737413        6.8096500196
  H         3.2513738024        2.6262607750        7.0151584748
  H         3.4644061835       12.0861821917        6.6406097471
  H         6.0806860008        6.1066457743        1.4183143568
  C         7.2511788261        7.5714884328        7.9176950975
  H         7.3816402490        4.0823287087       12.1795758480
  H         7.3926395072       10.9612199968       12.0683057942
  C         8.8759614500        7.4915729596        6.5047341742
  O         8.7620173728        7.0161455108        4.9616649692
  O        10.4253108436        7.8868716929        7.7422875440
      10
 i =      754, time =       28.878, E =       -37.4105174826
  N         6.1201004538        7.4270205448        6.8091192196
  H         3.2398185840        2.6075808389        7.0165860568
  H         3.4540771557       12.1035510625        6.6386488067
  H         6.0728143746        6.0998466428        1.3933389037
  C         7.2495600419        7.5719973350        7.9215987320
  H         7.3824381237        4.0670013573       12.1977241090
  H         7.3943350935       10.9770876351       12.0862539629
  C         8.8770737660        7.4919104174        6.5044819055
  O         8.7628545015        7.0144374670        4.9575697870
  O        10.4290163688        7.8885851744        7.7455104698
      10
 i =      755, time =       28.917, E =       -37.3270156480
  N         6.1175729619        7.4265650639        6.8085633299
  H         3.2281752057        2.5888182354        7.0179663483
  H         3.4437968991       12.1209400818        6.6366931624
  H         6.0648742086        6.0930711742        1.3683258999
  C         7.2479297401        7.5724979687        7.9255268839
  H         7.3833246503        4.0516862648       12.2159065670
  H         7.3961081829       10.9930433555       12.1042714267
  C         8.8781900164        7.4922463916        6.5041975758
  O         8.7636987661        7.0127197875        4.9534498320
  O        10.4327251357        7.8903117682        7.7487446068
      10
 i =      756, time =       28.955, E =       -37.2915806177
  N         6.1150216125        7.4260906243        6.8080004920
  H         3.2164586940        2.5700206273        7.0193042922
  H         3.4335366975       12.1382972981        6.6347487549
  H         6.0568503514        6.0862946800        1.3432261551
  C         7.2463252696        7.5730103953        7.9294811104
  H         7.3843003647        4.0363296747       12.2341690532
  H         7.3979541334       11.0090685391       12.1223063646
  C         8.8793107868        7.4925827007        6.5039023359
  O         8.7645427356        7.0109976266        4.9492971770
  O        10.4364276415        7.8920430860        7.7519832066
      10
 i =      757, time =       28.993, E =       -37.2895670662
  N         6.1124615369        7.4256227276        6.8074140781
  H         3.2046985420        2.5512509557        7.0206043630
  H         3.4232640162       12.1555856156        6.6328221459
  H         6.0487370425        6.0794916022        1.3180778580
  C         7.2447081119        7.5735286575        7.9334460219
  H         7.3853639366        4.0208952701       12.2525112697
  H         7.3998694675       11.0251180706       12.1402995472
  C         8.8804349184        7.4929268103        6.5036544639
  O         8.7654048052        7.0092474223        4.9451147038
  O        10.4401351449        7.8937811871        7.7552253859
      10
 i =      758, time =       29.031, E =       -37.2333632830
  N         6.1099035413        7.4251584984        6.8068325836
  H         3.1929329994        2.5325567991        7.0218694193
  H         3.4129482957       12.1728012222        6.6309181255
  H         6.0405355112        6.0726425778        1.2929634535
  C         7.2430933746        7.5740495812        7.9374475897
  H         7.3865136759        4.0053735187       12.2708920692
  H         7.4018510589       11.0411362189       12.1582107236
  C         8.8815580145        7.4932910589        6.5034492925
  O         8.7662692733        7.0074759285        4.9409032811
  O        10.4438317575        7.8955181447        7.7584666809
      10
 i =      759, time =       29.070, E =       -37.1605918283
  N         6.1073222290        7.4246811671        6.8062359003
  H         3.1812020857        2.5139482949        7.0231034923
  H         3.4025666291       12.1899757495        6.6290413791
  H         6.0322574789        6.0657292162        1.2679390081
  C         7.2414747144        7.5745733059        7.9414767744
  H         7.3877475484        3.9897842127       12.2892528357
  H         7.4038956925       11.0570817251       12.1760438265
  C         8.8826859334        7.4936529224        6.5032275524
  O         8.7671467946        7.0056806896        4.9366604531
  O        10.4475275578        7.8972576621        7.7617141602
      10
 i =      760, time =       29.108, E =       -37.1418875460
  N         6.1047249989        7.4242063414        6.8056097560
  H         3.1695386229        2.4953890944        7.0243103826
  H         3.3921068944       12.2071573484        6.6271979854
  H         6.0239203373        6.0587371499        1.2429760851
  C         7.2398514781        7.5751056702        7.9455319054
  H         7.3890654426        3.9741741583       12.3075397950
  H         7.4059998716       11.0729410381       12.1938395191
  C         8.8838109440        7.4940235940        6.5029846826
  O         8.7680354121        7.0038810975        4.9323810413
  O        10.4512148482        7.8989896918        7.7649653861
      10
 i =      761, time =       29.146, E =       -37.1418306597
  N         6.1021039600        7.4237270628        6.8049837666
  H         3.1579592806        2.4768131858        7.0254938617
  H         3.3815709410       12.2243938822        6.6253935943
  H         6.0155522463        6.0516599108        1.2179934631
  C         7.2382401783        7.5756463458        7.9496159515
  H         7.3904686130        3.9585963486       12.3257366366
  H         7.4081567074       11.0887381902       12.2116597498
  C         8.8849331068        7.4944044067        6.5027400641
  O         8.7689316084        7.0020620324        4.9280730853
  O        10.4549036102        7.9007205623        7.7682169431
      10
 i =      762, time =       29.185, E =       -37.1511828790
  N         6.0994783924        7.4232442858        6.8043447129
  H         3.1464639708        2.4581663811        7.0266583923
  H         3.3709728310       12.2417081052        6.6236321914
  H         6.0071801928        6.0444980422        1.1929302244
  C         7.2366489336        7.5761930099        7.9537404087
  H         7.3919564038        3.9430906243       12.3438714037
  H         7.4103600460       11.1045187937       12.2295530963
  C         8.8860684911        7.4947898982        6.5025149260
  O         8.7698418657        7.0002207004        4.9237426614
  O        10.4585887450        7.9024496241        7.7714653208
      10
 i =      763, time =       29.223, E =       -37.1002926099
  N         6.0968437519        7.4227592868        6.8036893443
  H         3.1350359154        2.4394335911        7.0278079041
  H         3.3603391286       12.2590869393        6.6219169636
  H         5.9988337586        6.0372597059        1.1678030964
  C         7.2350612560        7.5767453356        7.9578927654
  H         7.3935262143        3.9276686808       12.3620013395
  H         7.4126034490       11.1203372144       12.2475361525
  C         8.8871936774        7.4951782460        6.5022778966
  O         8.7707525796        6.9983526593        4.9194067808
  O        10.4622841495        7.9041759920        7.7747103380
      10
 i =      764, time =       29.261, E =       -37.0676526867
  N         6.0941824057        7.4222653373        6.8030208829
  H         3.1236418632        2.4206440137        7.0289458923
  H         3.3497026031       12.2764834758        6.6202527329
  H         5.9905380906        6.0299580571        1.1426958746
  C         7.2334316903        7.5772932751        7.9620709589
  H         7.3951770177        3.9123095942       12.3801860222
  H         7.4148798839       11.1362330348       12.2655792456
  C         8.8883232935        7.4955703897        6.5020288437
  O         8.7716815791        6.9964537898        4.9150495223
  O        10.4659672889        7.9058825115        7.7779501832
      10
 i =      765, time =       29.300, E =       -37.0383501347
  N         6.0915059304        7.4217758921        6.8023285858
  H         3.1122440025        2.4018583622        7.0300757978
  H         3.3390940759       12.2938460416        6.6186430350
  H         5.9823125696        6.0226124008        1.1176718353
  C         7.2318175644        7.5778371956        7.9662788020
  H         7.3969060549        3.8969678098       12.3984553082
  H         7.4171812788       11.1522147275       12.2836243926
  C         8.8894344987        7.4959622829        6.5017652537
  O         8.7726277589        6.9945373527        4.9106697085
  O        10.4696660074        7.9075896705        7.7811821878
      10
 i =      766, time =       29.338, E =       -36.9712059121
  N         6.0888137463        7.4212809204        6.8016172347
  H         3.1008052955        2.3831378161        7.0312020135
  H         3.3285413026       12.3111372591        6.6170923830
  H         5.9741658892        6.0152440840        1.0927177261
  C         7.2302097718        7.5783784165        7.9705303812
  H         7.3987088343        3.8815908439       12.4167918368
  H         7.4194998079       11.1682568393       12.3016143077
  C         8.8905766385        7.4963672321        6.5015401831
  O         8.7735706598        6.9926000441        4.9062960499
  O        10.4733718138        7.9092918492        7.7844031633
      10
 i =      767, time =       29.376, E =       -36.9076737964
  N         6.0860875012        7.4207858227        6.8009004567
  H         3.0892954587        2.3645106075        7.0323277124
  H         3.3180623569       12.3283500474        6.6156054599
  H         5.9661002218        6.0078786549        1.0677604423
  C         7.2286025909        7.5789254632        7.9748016867
  H         7.4005820602        3.8661399216       12.4351412240
  H         7.4218264116       11.1843114215       12.3195199277
  C         8.8917079984        7.4967654456        6.5012962556
  O         8.7745190431        6.9906467334        4.9019114351
  O        10.4770896678        7.9109904902        7.7876234735
      10
 i =      768, time =       29.414, E =       -36.8435851905
  N         6.0833577199        7.4202974200        6.8001706220
  H         3.0776984769        2.3459531636        7.0334562324
  H         3.3076599491       12.3455187163        6.6141852058
  H         5.9581100800        6.0005430554        1.0427299808
  C         7.2269671104        7.5794777486        7.9790837668
  H         7.4025218509        3.8506005926       12.4534444859
  H         7.4241530981       11.2003257310       12.3373563627
  C         8.8928326996        7.4971570132        6.5010640566
  O         8.7754757592        6.9886618389        4.8975127465
  O        10.4808290367        7.9126826576        7.7908376978
      10
 i =      769, time =       29.453, E =       -36.7382384022
  N         6.0806084083        7.4198037954        6.7994425242
  H         3.0660186483        2.3274066269        7.0345905034
  H         3.2973246407       12.3626935224        6.6128346291
  H         5.9501799255        5.9932616993        1.0176254428
  C         7.2253391316        7.5800261407        7.9834006280
  H         7.4045231016        3.8349886626       12.4716652025
  H         7.4264727907       11.2162603766       12.3551718059
  C         8.8939757807        7.4975478963        6.5007996692
  O         8.7764509990        6.9866574121        4.8931148756
  O        10.4845956187        7.9143674660        7.7940587444
      10
 i =      770, time =       29.491, E =       -36.6528839314
  N         6.0778530903        7.4193081069        6.7986959840
  H         3.0542781162        2.3088147787        7.0357355653
  H         3.2870372422       12.3799196993        6.6115555771
  H         5.9422849271        5.9860523372        0.9925148243
  C         7.2237022483        7.5805873863        7.9877487508
  H         7.4065798121        3.8193490286       12.4898059496
  H         7.4287755128       11.2321106658       12.3730241638
  C         8.8951087098        7.4979249078        6.5005192889
  O         8.7774297739        6.9846218674        4.8887315811
  O        10.4883874701        7.9160404617        7.7972841019
      10
 i =      771, time =       29.529, E =       -36.5798253008
  N         6.0750848544        7.4188198851        6.7979225589
  H         3.0425119154        2.2901453905        7.0368955940
  H         3.2767682523       12.3972197625        6.6103482025
  H         5.9344007673        5.9789261538        0.9674755523
  C         7.2220679178        7.5811459458        7.9921250859
  H         7.4086874488        3.8037343733       12.5079113534
  H         7.4310529362       11.2479050086       12.3909549256
  C         8.8962214881        7.4983181916        6.5002396057
  O         8.7784230650        6.9825653253        4.8843389352
  O        10.4922082932        7.9177081907        7.8005129618
      10
 i =      772, time =       29.568, E =       -36.4228662571
  N         6.0722889528        7.4183197575        6.7971347971
  H         3.0307599132        2.2714077510        7.0380742104
  H         3.2664856607       12.4145803923        6.6092131678
  H         5.9264993392        5.9718907276        0.9425172359
  C         7.2204207566        7.5817124965        7.9965249445
  H         7.4108413231        3.7881859095       12.5260411254
  H         7.4332970222       11.2636934236       12.4089682587
  C         8.8973549012        7.4987100188        6.4999899372
  O         8.7794255035        6.9804835822        4.8799409997
  O        10.4960487312        7.9193663355        7.8037467669
      10
 i =      773, time =       29.606, E =       -36.2934446732
  N         6.0694883668        7.4178217643        6.7963317351
  H         3.0190587915        2.2526512307        7.0392753380
  H         3.2561590000       12.4319578888        6.6081515845
  H         5.9185554054        5.9649470320        0.9175796731
  C         7.2187704768        7.5822751541        8.0009543416
  H         7.4130354419        3.7727157515       12.5442426672
  H         7.4355030029       11.2795271957       12.4270240328
  C         8.8985132106        7.4991245627        6.4997337252
  O         8.7804327508        6.9783869044        4.8755547671
  O        10.4999167265        7.9210133359        7.8069902413
      10
 i =      774, time =       29.644, E =       -36.2023663360
  N         6.0666735700        7.4173307011        6.7955370004
  H         3.0074333388        2.2339397802        7.0405045065
  H         3.2457662779       12.4493007194        6.6071635763
  H         5.9105460272        5.9580857268        0.8925791834
  C         7.2171315955        7.5828472363        8.0054006061
  H         7.4152616699        3.7573083316       12.5625254374
  H         7.4376645032       11.2954403339       12.4450605257
  C         8.8996521094        7.4995405387        6.4994816944
  O         8.7814482018        6.9762566558        4.8711729911
  O        10.5038237703        7.9226504733        7.8102459644
      10
 i =      775, time =       29.683, E =       -36.0600285524
  N         6.0638417896        7.4168333410        6.7947205198
  H         2.9958920132        2.2153105184        7.0417659152
  H         3.2352971113       12.4665712215        6.6062505679
  H         5.9024554610        5.9512887003        0.8674933302
  C         7.2154917242        7.5834234823        8.0098959122
  H         7.4175120653        3.7419227843       12.5808574696
  H         7.4397755050       11.3114358010       12.4630270880
  C         8.9007901659        7.4999615412        6.4992237929
  O         8.7824825779        6.9740935190        4.8667717209
  O        10.5077692236        7.9242762102        7.8135094746
      10
 i =      776, time =       29.721, E =       -35.9640116437
  N         6.0609929161        7.4163315422        6.7938931460
  H         2.9844260230        2.1967581940        7.0430635843
  H         3.2247523865       12.4837652044        6.6054136421
  H         5.8942765794        5.9445387184        0.8423827950
  C         7.2138778443        7.5840021158        8.0144085787
  H         7.4197797437        3.7265068346       12.5991802031
  H         7.4418293300       11.3274852946       12.4809093589
  C         8.9019497354        7.5003892655        6.4989724952
  O         8.7835384515        6.9719034535        4.8623631719
  O        10.5117533319        7.9258985655        7.8167975597
      10
 i =      777, time =       29.759, E =       -35.8982513101
  N         6.0581329159        7.4158312250        6.7930658349
  H         2.9730119994        2.1782377588        7.0444028701
  H         3.2141464147       12.5009125333        6.6046534277
  H         5.8860093992        5.9378167487        0.8173324541
  C         7.2122490916        7.5845817961        8.0189319790
  H         7.4220557248        3.7110205961       12.6174357580
  H         7.4438189185       11.3435383639       12.4987336320
  C         8.9030948403        7.5008149279        6.4987149238
  O         8.7846035044        6.9697038273        4.8579407108
  O        10.5157663537        7.9275114897        7.8201010189
      10
 i =      778, time =       29.797, E =       -35.8603677709
  N         6.0552679522        7.4153367333        6.7922250101
  H         2.9616146695        2.1596880482        7.0457889846
  H         3.2035081065       12.5180616918        6.6039700398
  H         5.8776638980        5.9310992370        0.7923750229
  C         7.2105947088        7.5851611351        8.0235063833
  H         7.4243331230        3.6954444022       12.6356034196
  H         7.4457414211       11.3595409872       12.5165546617
  C         8.9042287286        7.5012603536        6.4984733969
  O         8.7856774416        6.9674754799        4.8534925455
  O        10.5198098708        7.9291167851        7.8234101644
      10
 i =      779, time =       29.836, E =       -35.8570456785
  N         6.0523834011        7.4148374555        6.7913680447
  H         2.9501931480        2.1410634573        7.0472243794
  H         3.1928696278       12.5352604977        6.6033630867
  H         5.8692566793        5.9243608367        0.7674561381
  C         7.2089649497        7.5857475993        8.0280957485
  H         7.4266045738        3.6797928547       12.6537057572
  H         7.4475921827       11.3754610281       12.5344284926
  C         8.9053910866        7.5016968735        6.4982476024
  O         8.7867644660        6.9652392760        4.8490388472
  O        10.5238813124        7.9307151015        7.8267313882
      10
 i =      780, time =       29.874, E =       -35.8706761777
  N         6.0494701520        7.4143319675        6.7904880263
  H         2.9387133103        2.1223611524        7.0487116242
  H         3.1822625132       12.5525325585        6.6028313953
  H         5.8608137966        5.9175815036        0.7424957691
  C         7.2073240499        7.5863398562        8.0327040287
  H         7.4288622900        3.6641091637       12.6717957754
  H         7.4493680523       11.3912992799       12.5523867929
  C         8.9065399534        7.5021393206        6.4980116209
  O         8.7878718246        6.9629742304        4.8445677400
  O        10.5279818439        7.9323031357        7.8300709138
      10
 i =      781, time =       29.912, E =       -35.8565517296
  N         6.0465481620        7.4138216238        6.7895961461
  H         2.9271530546        2.1036198083        7.0502554388
  H         3.1717149358       12.5698630391        6.6023755700
  H         5.8523643308        5.9107462662        0.7174536435
  C         7.2056744642        7.5869380803        8.0373367244
  H         7.4310982742        3.6484472965       12.6899304046
  H         7.4510649619       11.4070914389       12.5704232594
  C         8.9076644373        7.5025817530        6.4977654599
  O         8.7889982454        6.9606952564        4.8400801528
  O        10.5321242029        7.9338800689        7.8334303760
      10
 i =      782, time =       29.951, E =       -35.8442316540
  N         6.0436161212        7.4133113050        6.7886988773
  H         2.9155076128        2.0849046386        7.0518601344
  H         3.1612424991       12.5872135553        6.6019959081
  H         5.8439366754        5.9038411227        0.6923710183
  C         7.2040454520        7.5875399553        8.0419971951
  H         7.4333039815        3.6328489599       12.7081428558
  H         7.4526806315       11.4228887806       12.5884879543
  C         8.9087979280        7.5030260416        6.4975201290
  O         8.7901314406        6.9583994429        4.8355706199
  O        10.5362868451        7.9354582543        7.8368031130
      10
 i =      783, time =       29.989, E =       -35.8107029806
  N         6.0406813104        7.4128020495        6.7877962561
  H         2.9037885484        2.0662679220        7.0535276462
  H         3.1508472909       12.6045334239        6.6016931035
  H         5.8355580417        5.8968565728        0.6673285182
  C         7.2024089878        7.5881411430        8.0466753298
  H         7.4354725181        3.6173287450       12.7264264574
  H         7.4542144082       11.4387412097       12.6065173759
  C         8.9099170933        7.5034705899        6.4972897366
  O         8.7912806712        6.9561127226        4.8310203301
  O        10.5404681350        7.9370241985        7.8401922081
      10
 i =      784, time =       30.027, E =       -35.8676392819
  N         6.0377278057        7.4122975881        6.7868864304
  H         2.8920246743        2.0477200109        7.0552599011
  H         3.1405192799       12.6217825344        6.6014682009
  H         5.8272482980        5.8897909164        0.6423769198
  C         7.2007693436        7.5887402741        8.0513741048
  H         7.4375980519        3.6018702928       12.7447341358
  H         7.4556640648       11.4546778349       12.6244664253
  C         8.9110253746        7.5039354516        6.4970737416
  O         8.7924480889        6.9538078046        4.8264417579
  O        10.5446606163        7.9385803296        7.8436024403
      10
 i =      785, time =       30.066, E =       -35.8872405658
  N         6.0347552585        7.4117934834        6.7859524441
  H         2.8802553807        2.0292280494        7.0570618440
  H         3.1302380365       12.6389503209        6.6013222770
  H         5.8190216653        5.8826501108        0.6174879268
  C         7.1991373065        7.5893437400        8.0560984727
  H         7.4396754445        3.5864334105       12.7630015181
  H         7.4570281868       11.4706973163       12.6423328906
  C         8.9121332473        7.5043995114        6.4968659349
  O         8.7936329191        6.9514923015        4.8218341416
  O        10.5488742306        7.9401295149        7.8470289170
      10
 i =      786, time =       30.104, E =       -35.8172825263
  N         6.0317832365        7.4112845251        6.7850090682
  H         2.8685215117        2.0107388951        7.0589394581
  H         3.1199762580       12.6560592608        6.6012554758
  H         5.8108798802        5.8754445661        0.5925798597
  C         7.1975052473        7.5899399957        8.0608404970
  H         7.4416997871        3.5709656769       12.7811844375
  H         7.4583047698       11.4867643497       12.6601542299
  C         8.9132697727        7.5048678450        6.4966322147
  O         8.7948246108        6.9491669214        4.8172100504
  O        10.5531024191        7.9416710254        7.8504810114
      10
 i =      787, time =       30.142, E =       -35.7639177175
  N         6.0287937114        7.4107751272        6.7840615557
  H         2.8568538528        1.9921987579        7.0608947976
  H         3.1097015720       12.6731578444        6.6012673005
  H         5.8028166812        5.8681890508        0.5675920869
  C         7.1958489095        7.5905439719        8.0656087295
  H         7.4436647133        3.5554238916       12.7992815804
  H         7.4594935011       11.5028234891       12.6779879307
  C         8.9143827981        7.5053401860        6.4964013199
  O         8.7960248179        6.9468438785        4.8125496685
  O        10.5573464525        7.9432087130        7.8539545231
      10
 i =      788, time =       30.180, E =       -35.7001926705
  N         6.0257807997        7.4102670310        6.7831039811
  H         2.8452680524        1.9735799718        7.0629275840
  H         3.0993811332       12.6902991621        6.6013573868
  H         5.7948160874        5.8609057793        0.5425440869
  C         7.1942080034        7.5911469627        8.0703850267
  H         7.4455646894        3.5397911797       12.8173323895
  H         7.4605953910       11.5188251960       12.6958877179
  C         8.9154915267        7.5058292692        6.4961797877
  O         8.7972326152        6.9445260323        4.8078501364
  O        10.5616077845        7.9447465098        7.8574487013
      10
 i =      789, time =       30.219, E =       -35.6282026181
  N         6.0227562588        7.4097633434        6.7821423138
  H         2.8337649591        1.9549050248        7.0650415630
  H         3.0889919952       12.7075133458        6.6015254166
  H         5.7868559932        5.8536206466        0.5175167611
  C         7.1925757158        7.5917444570        8.0751860855
  H         7.4473969320        3.5240829224       12.8353978035
  H         7.4616093355       11.5347413624       12.7138740699
  C         8.9166211417        7.5063164613        6.4959572701
  O         8.7984541423        6.9422009604        4.8031129264
  O        10.5658651590        7.9462788011        7.8609696349
      10
 i =      790, time =       30.257, E =       -35.5985458965
  N         6.0197181361        7.4092660376        6.7811790649
  H         2.8223276318        1.9362367674        7.0672418323
  H         3.0785236361       12.7247920171        6.6017710824
  H         5.7789096457        5.8463613677        0.4925772111
  C         7.1909421049        7.5923511034        8.0800086243
  H         7.4491607594        3.5083422498       12.8535253374
  H         7.4625357952       11.5505803886       12.7319251961
  C         8.9177245896        7.5068113432        6.4957197831
  O         8.7996927569        6.9398789221        4.7983389851
  O        10.5701289141        7.9477959101        7.8645100337
      10
 i =      791, time =       30.295, E =       -35.5379224009
  N         6.0166599419        7.4087697763        6.7802039300
  H         2.8109217666        1.9176291139        7.0695283427
  H         3.0679790228       12.7420962579        6.6020928903
  H         5.7709500846        5.8391500937        0.4677151455
  C         7.1892961046        7.5929605866        8.0848630955
  H         7.4508551867        3.4926207352       12.8717303311
  H         7.4633750956       11.5663793739       12.7499841095
  C         8.9188367182        7.5073095944        6.4954692222
  O         8.8009512857        6.9375526847        4.7935297716
  O        10.5743879176        7.9493156154        7.8680717557
      10
 i =      792, time =       30.334, E =       -35.4356167639
  N         6.0135879878        7.4082687116        6.7792095359
  H         2.7995101705        1.8991042745        7.0718997944
  H         3.0573742754       12.7593727881        6.6024904923
  H         5.7629504994        5.8320053339        0.4428543361
  C         7.1876421509        7.5935727439        8.0897436792
  H         7.4524770428        3.4769616939       12.8899858834
  H         7.4641273049       11.5821907410       12.7679901142
  C         8.9199519856        7.5077986716        6.4952250547
  O         8.8022146017        6.9352288199        4.7886855355
  O        10.5786516649        7.9508304707        7.8716562732
      10
 i =      793, time =       30.372, E =       -35.3736273035
  N         6.0105034895        7.4077680989        6.7782122431
  H         2.7880566613        1.8806578383        7.0743598849
  H         3.0467354530       12.7765807164        6.6029634671
  H         5.7548872595        5.8249410359        0.4179242168
  C         7.1860003219        7.5941955821        8.0946591466
  H         7.4540226963        3.4613841462       12.9082376319
  H         7.4647925413       11.5980635376       12.7859096812
  C         8.9210724988        7.5082873782        6.4949601625
  O         8.8034878440        6.9329204268        4.7838085844
  O        10.5829179355        7.9523428647        7.8752693925
      10
 i =      794, time =       30.410, E =       -35.3227556217
  N         6.0074016203        7.4072641079        6.7771995467
  H         2.7765310673        1.8622423451        7.0769094799
  H         3.0360966934       12.7937076008        6.6035123588
  H         5.7467424269        5.8179662351        0.3929230460
  C         7.1843562442        7.5948202920        8.0995896114
  H         7.4554894544        3.4458748734       12.9264279539
  H         7.4653697979       11.6140252335       12.8037540341
  C         8.9221953080        7.5087697789        6.4946898889
  O         8.8047625014        6.9306203425        4.7789010621
  O        10.5871814942        7.9538523383        7.8788945274
      10
 i =      795, time =       30.449, E =       -35.3226682235
  N         6.0042995427        7.4067558208        6.7761757899
  H         2.7649191859        1.8437822346        7.0795426133
  H         3.0254927072       12.8107712433        6.6041372251
  H         5.7385078508        5.8110819827        0.3679221277
  C         7.1826946920        7.5954363618        8.1045475282
  H         7.4568763052        3.4303924673       12.9445253276
  H         7.4658600800       11.6300661261       12.8215688851
  C         8.9233175201        7.5092603943        6.4944126446
  O         8.8060562429        6.9283247485        4.7739624593
  O        10.5914413143        7.9553575526        7.8825359067
      10
 i =      796, time =       30.487, E =       -35.3387774597
  N         6.0011763802        7.4062473180        6.7751507608
  H         2.7532273678        1.8252468563        7.0822552093
  H         3.0149481832       12.8278184814        6.6048372974
  H         5.7301830620        5.8042815273        0.3429988732
  C         7.1810403397        7.5960613305        8.1095248477
  H         7.4581828508        3.4148821578       12.9625442397
  H         7.4662650223       11.6461450804       12.8394148911
  C         8.9244444337        7.5097573568        6.4941714021
  O         8.8073575525        6.9260308952        4.7689903695
  O        10.5956949971        7.9568567072        7.8861908431
      10
 i =      797, time =       30.525, E =       -35.3960859787
  N         5.9980338256        7.4057370004        6.7741036027
  H         2.7414787632        1.8066588299        7.0850455918
  H         3.0044790799       12.8448993228        6.6056132271
  H         5.7217744472        5.7975538458        0.3181667690
  C         7.1793967432        7.5966816005        8.1145186487
  H         7.4594079844        3.3993000178       12.9805353640
  H         7.4665859420       11.6622052531       12.8573359536
  C         8.9255622487        7.5102639019        6.4939200143
  O         8.8086609959        6.9237434444        4.7639946399
  O        10.5999468310        7.9583531260        7.8898620013
      10
 i =      798, time =       30.563, E =       -35.4374408584
  N         5.9948809634        7.4052244839        6.7730476234
  H         2.7297074703        1.7880564622        7.0879064576
  H         2.9940881650       12.8620446598        6.6064670252
  H         5.7133001128        5.7908831605        0.2933638631
  C         7.1777625202        7.5973056878        8.1195524532
  H         7.4605508310        3.3836271239       12.9985587934
  H         7.4668231515       11.6782000376       12.8753422204
  C         8.9266821914        7.5107799963        6.4936337628
  O         8.8099735444        6.9214754401        4.7589894958
  O        10.6041905887        7.9598511334        7.8935420567
      10
 i =      799, time =       30.602, E =       -35.4276065853
  N         5.9917169577        7.4047116345        6.7719815441
  H         2.7179504437        1.7694910505        7.0908287687
  H         2.9837609289       12.8792498325        6.6073990974
  H         5.7047847530        5.7842491974        0.2685077403
  C         7.1761293302        7.5979290764        8.1246052265
  H         7.4616120775        3.3678773397       13.0166564335
  H         7.4669757731       11.6941077008       12.8933981735
  C         8.9278169402        7.5113035714        6.4933376959
  O         8.8112931211        6.9192098413        4.7539699707
  O        10.6084457305        7.9613466203        7.8972410502
      10
 i =      800, time =       30.640, E =       -35.3992072563
  N         5.9885354807        7.4041917173        6.7709052839
  H         2.7062445514        1.7510266852        7.0938086303
  H         2.9734749608       12.8964708403        6.6084076494
  H         5.6962587227        5.7776313697        0.2435717788
  C         7.1745020100        7.5985568815        8.1296862023
  H         7.4625934076        3.3520924843       13.0348309580
  H         7.4670445094       11.7099414809       12.9114436123
  C         8.9289372526        7.5118358593        6.4930679663
  O         8.8126256598        6.9169597105        4.7489446462
  O        10.6126946221        7.9628430801        7.9009462527
      10
 i =      801, time =       30.678, E =       -35.3562717263
  N         5.9853309070        7.4036699090        6.7698147331
  H         2.6946149477        1.7326781860        7.0968416167
  H         2.9632041246       12.9136492916        6.6094904484
  H         5.6877502566        5.7710091834        0.2186107707
  C         7.1728808153        7.5991898334        8.1347844619
  H         7.4634963656        3.3363252290       13.0530428676
  H         7.4670292128       11.7257437419       12.9294232976
  C         8.9300618510        7.5123629746        6.4927944103
  O         8.8139699290        6.9147223524        4.7439114341
  O        10.6169464105        7.9643379852        7.9046525945
      10
 i =      802, time =       30.717, E =       -35.3353118776
  N         5.9821194748        7.4031484981        6.7687158104
  H         2.6830660271        1.7143882005        7.0999175720
  H         2.9529184633       12.9307397752        6.6106462546
  H         5.6792862891        5.7643611691        0.1937089364
  C         7.1712710722        7.5998200887        8.1399114820
  H         7.4643210803        3.3206176654       13.0712292967
  H         7.4669288587       11.7415693945       12.9473153413
  C         8.9311892748        7.5128809280        6.4925127546
  O         8.8153196486        6.9125047176        4.7388727744
  O        10.6211984882        7.9658347262        7.9083590934
      10
 i =      803, time =       30.755, E =       -35.3011946965
  N         5.9788945366        7.4026266879        6.7676143149
  H         2.6715844348        1.6960974460        7.1030271579
  H         2.9425873771       12.9477289060        6.6118743700
  H         5.6708885942        5.7576660909        0.1688992256
  C         7.1696571652        7.6004585458        8.1450397188
  H         7.4650666617        3.3049870491       13.0893381207
  H         7.4667422445       11.7574648342       12.9651402320
  C         8.9323022877        7.5133950982        6.4922464620
  O         8.8166712302        6.9102895235        4.7338326817
  O        10.6254633441        7.9673328222        7.9120818254
      10
 i =      804, time =       30.793, E =       -35.3187084285
  N         5.9756575064        7.4021051470        6.7665120216
  H         2.6601449209        1.6777735262        7.1061635602
  H         2.9321880567       12.9646370132        6.6131727975
  H         5.6625714584        5.7509076889        0.1441336957
  C         7.1680397394        7.6010994261        8.1502026882
  H         7.4657314079        3.2894190553       13.1073573857
  H         7.4664695869       11.7734503893       12.9829544413
  C         8.9334358850        7.5139133641        6.4919766580
  O         8.8180357715        6.9080948489        4.7287903332
  O        10.6297398347        7.9688354515        7.9158007426
      10
 i =      805, time =       30.832, E =       -35.3197457818
  N         5.9724108266        7.4015817423        6.7653944068
  H         2.6487154664        1.6593928082        7.1093172311
  H         2.9217102875       12.9815076677        6.6145383999
  H         5.6543369098        5.7440767616        0.1193285640
  C         7.1664273426        7.6017446201        8.1553867272
  H         7.4663139137        3.2738715562       13.1253187577
  H         7.4661120746       11.7895083818       13.0008156217
  C         8.9345682655        7.5144366081        6.4917035864
  O         8.8194072344        6.9059068294        4.7237447988
  O        10.6340313758        7.9703358673        7.9195294727
      10
 i =      806, time =       30.870, E =       -35.3426204289
  N         5.9691403832        7.4010566038        6.7642655372
  H         2.6372603275        1.6409677742        7.1124759437
  H         2.9111579706       12.9983898509        6.6159689388
  H         5.6461765975        5.7371698063        0.0944395613
  C         7.1648095973        7.6023855648        8.1605945738
  H         7.4668147313        3.2582883220       13.1432797382
  H         7.4656707500       11.8055934057       13.0187600391
  C         8.9356855114        7.5149562136        6.4914146820
  O         8.8207808851        6.9037253127        4.7186845580
  O        10.6383404211        7.9718411220        7.9232498151
      10
 i =      807, time =       30.908, E =       -35.3474203103
  N         5.9658622718        7.4005369868        6.7631282946
  H         2.6257443047        1.6225719800        7.1156297934
  H         2.9005454766       13.0153213252        6.6174627010
  H         5.6380741773        5.7301878149        0.0695027986
  C         7.1631938906        7.6030327882        8.1658171840
  H         7.4672350666        3.2426234682       13.1612971345
  H         7.4651452978       11.8216495181       13.0367826219
  C         8.9368311494        7.5154781067        6.4911327427
  O         8.8221620603        6.9015620176        4.7136361813
  O        10.6426570358        7.9733476222        7.9269701352
      10
 i =      808, time =       30.946, E =       -35.3155490331
  N         5.9625731032        7.4000125466        6.7619887074
  H         2.6141467873        1.6042778205        7.1187689990
  H         2.8899004572       13.0323033701        6.6190172940
  H         5.6300080143        5.7231370531        0.0446001368
  C         7.1615843267        7.6036830751        8.1710583830
  H         7.4675757252        3.2268611323       13.1793993039
  H         7.4645352691       11.8376344831       13.0548406776
  C         8.9379598480        7.5160023964        6.4908500913
  O         8.8235371530        6.8994022966        4.7085950601
  O        10.6470020529        7.9748616024        7.9306911516
      10
 i =      809, time =       30.985, E =       -35.3202066508
  N         5.9592725926        7.3994927202        6.7608363495
  H         2.6024705348        1.5860918248        7.1218823397
  H         2.8792576974       13.0492970364        6.6206276866
  H         5.6219528500        5.7160317387        0.0197862489
  C         7.1599781838        7.6043414847        8.1763073364
  H         7.4678378955        3.2110199861       13.1975697597
  H         7.4638398421       11.8535342088       13.0728716899
  C         8.9390948505        7.5165243769        6.4905576278
  O         8.8249137779        6.8972581320        4.7035564557
  O        10.6513694950        7.9763813461        7.9344154003
      10
 i =      810, time =       31.023, E =       -35.3136054624
  N         5.9559618292        7.3989741566        6.7596758819
  H         2.5907291887        1.5679921097        7.1249601982
  H         2.8686502413       13.0662454377        6.6222889548
  H         5.6138803321        5.7088914262       -0.0049627381
  C         7.1583660229        7.6050018445        8.1815860442
  H         7.4680231934        3.1951436398       13.2157564638
  H         7.4630584741       11.8693687896       13.0908282502
  C         8.9402361513        7.5170498283        6.4902608572
  O         8.8262920582        6.8951244706        4.6985167461
  O        10.6557665826        7.9779167317        7.9381396944
      10
 i =      811, time =       31.061, E =       -35.2984287026
  N         5.9526487437        7.3984625384        6.7584987714
  H         2.5789445748        1.5499580648        7.1279944912
  H         2.8581051817       13.0831006404        6.6239987905
  H         5.6057654037        5.7017388238       -0.0297232224
  C         7.1567370390        7.6056574182        8.1868847282
  H         7.4681321051        3.1792873537       13.2338972938
  H         7.4621893680       11.8851834693       13.1086984933
  C         8.9413621369        7.5175750575        6.4899661190
  O         8.8276686161        6.8930051040        4.6934649498
  O        10.6601972751        7.9794522796        7.9418625063
      10
 i =      812, time =       31.100, E =       -35.2889911216
  N         5.9493238554        7.3979501016        6.7573174059
  H         2.5671533114        1.5319242840        7.1309741630
  H         2.8476407675       13.0998437777        6.6257569169
  H         5.5975836636        5.6945979222       -0.0545571942
  C         7.1551020943        7.6063172385        8.1922126917
  H         7.4681637453        3.1634967526       13.2519515585
  H         7.4612311855       11.9010338534       13.1265154290
  C         8.9425139587        7.5181013483        6.4896595510
  O         8.8290427885        6.8908796511        4.6884056022
  O        10.6646615305        7.9809980774        7.9455864250
      10
 i =      813, time =       31.138, E =       -35.3237794463
  N         5.9459889876        7.3974392754        6.7561283229
  H         2.5553965118        1.5138263128        7.1338911884
  H         2.8372603223       13.1164910446        6.6275604176
  H         5.5893184111        5.6874931670       -0.0794524488
  C         7.1534682935        7.6069661498        8.1975618500
  H         7.4681176353        3.1477878829       13.2699198530
  H         7.4601845292       11.9169621470       13.1443384877
  C         8.9436521995        7.5186300452        6.4893557576
  O         8.8304199892        6.8887614196        4.6833261228
  O        10.6691462389        7.9825471333        7.9493045257
      10
 i =      814, time =       31.176, E =       -35.3668898995
  N         5.9426518469        7.3969287414        6.7549334842
  H         2.5437026671        1.4956830834        7.1367451877
  H         2.8269515405       13.1330805409        6.6294032644
  H         5.5809600849        5.6804458950       -0.1043351679
  C         7.1518210795        7.6076160832        8.2029319530
  H         7.4679945096        3.1321408945       13.2878421874
  H         7.4590506895       11.9329789176       13.1622234962
  C         8.9448002221        7.5191738363        6.4890722504
  O         8.8317906035        6.8866372688        4.6782169498
  O        10.6736511861        7.9841070512        7.9530180982
      10
 i =      815, time =       31.215, E =       -35.4013722704
  N         5.9392922375        7.3964133358        6.7537241640
  H         2.5320806264        1.4775500861        7.1395324209
  H         2.8166924381       13.1496601821        6.6312779984
  H         5.5725124977        5.6734723952       -0.1291361464
  C         7.1501680841        7.6082627869        8.2083184433
  H         7.4677944368        3.1165100697       13.3057797589
  H         7.4578313487       11.9490590665       13.1801946151
  C         8.9459572326        7.5197109735        6.4887669995
  O         8.8331630223        6.8845330554        4.6730979042
  O        10.6781875913        7.9856774911        7.9567372263
      10
 i =      816, time =       31.253, E =       -35.4229696264
  N         5.9359349670        7.3958996284        6.7525106527
  H         2.5205292653        1.4594603870        7.1422431363
  H         2.8064530922       13.1662763231        6.6331774176
  H         5.5639851710        5.6665852918       -0.1538535631
  C         7.1485226212        7.6089150931        8.2137306812
  H         7.4675161771        3.1008425821       13.3237847165
  H         7.4565276084       11.9651536456       13.1982349382
  C         8.9470992408        7.5202601031        6.4884605491
  O         8.8345399276        6.8824254578        4.6679554771
  O        10.6827591483        7.9872600739        7.9604598353
      10
 i =      817, time =       31.291, E =       -35.4157856816
  N         5.9325711446        7.3953907308        6.7512962909
  H         2.5090380006        1.4414703142        7.1448759864
  H         2.7961995300       13.1829449173        6.6350945610
  H         5.5553957344        5.6597936860       -0.1785539798
  C         7.1468740597        7.6095704304        8.2191558211
  H         7.4671602040        3.0850971237       13.3418708407
  H         7.4551402063       11.9812086479       13.2162932688
  C         8.9482579981        7.5208199197        6.4881762549
  O         8.8359123372        6.8803170862        4.6627733767
  O        10.6873488355        7.9888484635        7.9641923987
      10
 i =      818, time =       31.329, E =       -35.3964492141
  N         5.9292031828        7.3948813729        6.7500780952
  H         2.4975783958        1.4236264077        7.1474349048
  H         2.7858991524       13.1996335764        6.6370226685
  H         5.5467680425        5.6530970578       -0.2033149504
  C         7.1452227887        7.6102216570        8.2245973558
  H         7.4667292197        3.0692572143       13.3600063619
  H         7.4536701473       11.9971867347       13.2343083872
  C         8.9494091370        7.5213732833        6.4878848641
  O         8.8372699098        6.8782064236        4.6575691396
  O        10.6919546111        7.9904456097        7.9679223821
      10
 i =      819, time =       31.368, E =       -35.3830674464
  N         5.9258232072        7.3943703507        6.7488479886
  H         2.4861099719        1.4058760762        7.1499142100
  H         2.7755272848       13.2162854618        6.6389558672
  H         5.5381330054        5.6464874814       -0.2281506659
  C         7.1435809283        7.6108830018        8.2300530707
  H         7.4662238029        3.0533391683       13.3781329269
  H         7.4521181578       12.0130811999       13.2522413179
  C         8.9505670286        7.5219321788        6.4875866259
  O         8.8386144859        6.8760911094        4.6523288069
  O        10.6965835847        7.9920529873        7.9716595263
      10
 i =      820, time =       31.406, E =       -35.3823146466
  N         5.9224233475        7.3938575067        6.7476047327
  H         2.4745937198        1.3881514838        7.1523085242
  H         2.7650735904       13.2328525728        6.6408904854
  H         5.5295211795        5.6399520914       -0.2530030751
  C         7.1419431448        7.6115524541        8.2355312549
  H         7.4656419139        3.0373875810       13.3961963687
  H         7.4504840306       12.0289191816       13.2700932783
  C         8.9517367707        7.5224926759        6.4872975096
  O         8.8399591021        6.8739776399        4.6470595819
  O        10.7012252581        7.9936756712        7.9754025722
      10
 i =      821, time =       31.444, E =       -35.3665125167
  N         5.9190137617        7.3933406659        6.7463567326
  H         2.4629996181        1.3704336147        7.1546250566
  H         2.7545456096       13.2493061027        6.6428213015
  H         5.5209590168        5.6334760744       -0.2777931533
  C         7.1402819027        7.6122211647        8.2410291625
  H         7.4649824476        3.0214583015       13.4141706408
  H         7.4487687347       12.0447515380       13.2879071335
  C         8.9529064237        7.5230570090        6.4870280995
  O         8.8412987634        6.8718535433        4.6417485486
  O        10.7058828857        7.9953116220        7.9791624003
      10
 i =      822, time =       31.483, E =       -35.3199690083
  N         5.9155999021        7.3928291705        6.7451131748
  H         2.4513160568        1.3526838828        7.1568703675
  H         2.7439659048       13.2656392209        6.6447381371
  H         5.5124658729        5.6270399501       -0.3024942128
  C         7.1386324462        7.6128965757        8.2465529197
  H         7.4642453866        3.0055941417       13.4320709246
  H         7.4469748839       12.0606320189       13.3057451442
  C         8.9540849011        7.5236111092        6.4867371003
  O         8.8426194069        6.8697243660        4.6364048273
  O        10.7105495360        7.9969665928        7.9829363252
      10
 i =      823, time =       31.521, E =       -35.2301734359
  N         5.9121771672        7.3923207028        6.7438571990
  H         2.4395453753        1.3348889741        7.1590453717
  H         2.7333677353       13.2818754982        6.6466299382
  H         5.5040512688        5.6206219374       -0.3271601105
  C         7.1369776070        7.6135688998        8.2520961645
  H         7.4634292845        2.9898097589       13.4499490071
  H         7.4451070078       12.0765938356       13.3236559330
  C         8.9552647808        7.5241658772        6.4864371957
  O         8.8439330845        6.8675929796        4.6310391776
  O        10.7152178813        7.9986294046        7.9867199163
      10
 i =      824, time =       31.559, E =       -35.1815764890
  N         5.9087367442        7.3918100699        6.7425941706
  H         2.4277018061        1.3171327755        7.1611557645
  H         2.7227836120       13.2980649020        6.6484901802
  H         5.4957152340        5.6141995442       -0.3518700215
  C         7.1353098081        7.6142469238        8.2576668711
  H         7.4625317959        2.9740834752       13.4678667942
  H         7.4431706399       12.0926393742       13.3416513625
  C         8.9564574017        7.5247293051        6.4861459370
  O         8.8452342403        6.8654482393        4.6256402714
  O        10.7198919446        8.0003060904        7.9905195625
      10
 i =      825, time =       31.598, E =       -35.1280387580
  N         5.9052921739        7.3912964194        6.7413214683
  H         2.4158274275        1.2994844077        7.1632073110
  H         2.7122418485       13.3142539729        6.6503149689
  H         5.4874479013        5.6077517123       -0.3766604307
  C         7.1336399782        7.6149248488        8.2632559464
  H         7.4615534036        2.9583660411       13.4858632172
  H         7.4411700457       12.1087383140       13.3597029360
  C         8.9576462640        7.5252980505        6.4858472569
  O         8.8465213965        6.8632885336        4.6202165356
  O        10.7245740776        8.0019966544        7.9943407261
      10
 i =      826, time =       31.636, E =       -35.0717048006
  N         5.9018311602        7.3907775251        6.7400363184
  H         2.4039763496        1.2819429321        7.1652012989
  H         2.7017654397       13.3304657878        6.6521005268
  H         5.4792312689        5.6012571742       -0.4014919830
  C         7.1319671416        7.6156137993        8.2688637480
  H         7.4604967090        2.9426023764       13.5039354326
  H         7.4391092283       12.1248380170       13.3777535390
  C         8.9588466455        7.5258647873        6.4855247441
  O         8.8477974842        6.8611163582        4.6147736274
  O        10.7292591153        8.0037053837        7.9981840013
      10
 i =      827, time =       31.674, E =       -35.0021058399
  N         5.8983644263        7.3902586657        6.7387383339
  H         2.3921858538        1.2645372325        7.1671432645
  H         2.6913686363       13.3466957485        6.6538442723
  H         5.4710412456        5.5946991624       -0.4262822282
  C         7.1302857193        7.6163041957        8.2744963473
  H         7.4593626172        2.9267571288       13.5220421421
  H         7.4369934231       12.1408861660       13.3957460557
  C         8.9600371288        7.5264389924        6.4852035302
  O         8.8490707018        6.8589250473        4.6093169012
  O        10.7339392113        8.0054278159        8.0020482696
      10
 i =      828, time =       31.712, E =       -34.9290159370
  N         5.8948919242        7.3897427812        6.7374373987
  H         2.3804740840        1.2472701228        7.1690355535
  H         2.6810503117       13.3629088615        6.6555419821
  H         5.4628497680        5.5880675466       -0.4509833792
  C         7.1286014690        7.6169902942        8.2801399201
  H         7.4581505539        2.9108223544       13.5401231956
  H         7.4348284517       12.1568512132       13.4136523259
  C         8.9612171957        7.5270199105        6.4848834221
  O         8.8503349551        6.8567284035        4.6038588905
  O        10.7386252273        8.0071598226        8.0059289085
      10
 i =      829, time =       31.751, E =       -34.8502192941
  N         5.8914042808        7.3892269309        6.7361282195
  H         2.3688468480        1.2300408289        7.1708734515
  H         2.6708001530       13.3790414510        6.6571848129
  H         5.4546282384        5.5813577288       -0.4756233848
  C         7.1269255576        7.6176767851        8.2857983456
  H         7.4568605154        2.8948169462       13.5581287007
  H         7.4326200646       12.1727343985       13.4314872329
  C         8.9623954890        7.5276025822        6.4845506000
  O         8.8515876593        6.8545110334        4.5983909617
  O        10.7433027107        8.0089041607        8.0098296261
      10
 i =      830, time =       31.789, E =       -34.7866184767
  N         5.8879131620        7.3887166871        6.7348115178
  H         2.3572889141        1.2127983668        7.1726675657
  H         2.6606023568       13.3950411532        6.6587640638
  H         5.4463505051        5.5745708729       -0.5002823269
  C         7.1252455204        7.6183602603        8.2914728565
  H         7.4554928149        2.8787853635       13.5760443969
  H         7.4303741912       12.1885686021       13.4493008282
  C         8.9635614035        7.5281858057        6.4842110048
  O         8.8528242054        6.8522791076        4.5929160069
  O        10.7479787156        8.0106653900        8.0137540197
      10
 i =      831, time =       31.827, E =       -34.7356625324
  N         5.8844127446        7.3882047054        6.7334925942
  H         2.3457595057        1.1955611042        7.1744355120
  H         2.6504337296       13.4109005406        6.6602760084
  H         5.4379969568        5.5677154831       -0.5250193813
  C         7.1235742767        7.6190423708        8.2971630102
  H         7.4540473503        2.8627831187       13.5939000122
  H         7.4280973461       12.2044064769       13.4671538743
  C         8.9647423153        7.5287708102        6.4838760239
  O         8.8540535497        6.8500228808        4.5874292858
  O        10.7526590038        8.0124420315        8.0176954893
      10
 i =      832, time =       31.866, E =       -34.6953541348
  N         5.8808961943        7.3876957915        6.7321603452
  H         2.3342167806        1.1782998186        7.1761700855
  H         2.6402628171       13.4266320612        6.6617164853
  H         5.4295553336        5.5608072425       -0.5498212003
  C         7.1218913535        7.6197204213        8.3028714305
  H         7.4525244411        2.8468518201       13.6117530062
  H         7.4257974749       12.2202981950       13.4850868104
  C         8.9659177212        7.5293510934        6.4835288933
  O         8.8552664963        6.8477445215        4.5819354012
  O        10.7573351865        8.0142307469        8.0216534979
      10
 i =      833, time =       31.904, E =       -34.6563190745
  N         5.8773740413        7.3871804524        6.7308230572
  H         2.3226334192        1.1610577327        7.1778706939
  H         2.6300500460       13.4422592063        6.6630801188
  H         5.4210222002        5.5538641490       -0.5746120850
  C         7.1202080559        7.6204032881        8.3086019636
  H         7.4509254641        2.8309982892       13.6296628811
  H         7.4234836843       12.2362716810       13.5030999812
  C         8.9670991276        7.5299295939        6.4831832932
  O         8.8564697289        6.8454536055        4.5764565182
  O        10.7620114050        8.0160335012        8.0256303539
      10
 i =      834, time =       31.942, E =       -34.5936609428
  N         5.8738477640        7.3866730390        6.7294816470
  H         2.3109887954        1.1439553260        7.1795584671
  H         2.6197586546       13.4578342078        6.6643670695
  H         5.4124031010        5.5469067703       -0.5993262055
  C         7.1185188419        7.6210900048        8.3143483843
  H         7.4492512612        2.8151940382       13.6476616258
  H         7.4211640166       12.2523226394       13.5211536806
  C         8.9682783823        7.5305155456        6.4828551425
  O         8.8576600219        6.8431460753        4.5709853889
  O        10.7666907112        8.0178552791        8.0296238546
      10
 i =      835, time =       31.981, E =       -34.5522923064
  N         5.8703092106        7.3861671667        6.7281335825
  H         2.2992707667        1.1269804150        7.1812320906
  H         2.6093745562       13.4734121977        6.6655796920
  H         5.4037105570        5.5399593304       -0.6239675702
  C         7.1168386256        7.6217771376        8.3201093637
  H         7.4475031457        2.7993900144       13.6657341423
  H         7.4188460753       12.2684155420       13.5391879623
  C         8.9694526222        7.5311024579        6.4825141424
  O         8.8588415711        6.8408167138        4.5655137979
  O        10.7713739407        8.0196870868        8.0336417889
      10
 i =      836, time =       32.019, E =       -34.4997911342
  N         5.8667516122        7.3856557451        6.7267746196
  H         2.2874605227        1.1101316657        7.1828887333
  H         2.5989176744       13.4890017198        6.6667138168
  H         5.3949663897        5.5330483874       -0.6486044032
  C         7.1151509927        7.6224681100        8.3258956272
  H         7.4456862889        2.7835330749       13.6838285846
  H         7.4165374384       12.2844977930       13.5571525661
  C         8.9706316247        7.5316932857        6.4821758632
  O         8.8600096547        6.8384589821        4.5600380269
  O        10.7760645451        8.0215335592        8.0376690821
      10
 i =      837, time =       32.057, E =       -34.4595086361
  N         5.8631816101        7.3851487550        6.7254058638
  H         2.2755568737        1.0934454866        7.1845436592
  H         2.5884239038       13.5045797862        6.6677628315
  H         5.3861995370        5.5261962312       -0.6733104975
  C         7.1134698199        7.6231596736        8.3316991534
  H         7.4438068110        2.7675847570       13.7018825355
  H         7.4142457848       12.3005200732       13.5750319659
  C         8.9718076775        7.5322909279        6.4818498453
  O         8.8611622689        6.8360731063        4.5545524567
  O        10.7807610818        8.0233897378        8.0417011817
      10
 i =      838, time =       32.095, E =       -34.4624612334
  N         5.8596010831        7.3846398629        6.7240299289
  H         2.2636039984        1.0768033117        7.1862016133
  H         2.5779263683       13.5201161900        6.6687252122
  H         5.3774432540        5.5194185365       -0.6980955377
  C         7.1117888413        7.6238620928        8.3375222192
  H         7.4418676343        2.7515405393       13.7198547971
  H         7.4119798923       12.3164564258       13.5928525202
  C         8.9730049146        7.5328974815        6.4814989476
  O         8.8622997930        6.8336634076        4.5490698050
  O        10.7854569739        8.0252541328        8.0457418545
      10
 i =      839, time =       32.134, E =       -34.4627395097
  N         5.8560043853        7.3841307047        6.7226417603
  H         2.2516431581        1.0601729449        7.1878787786
  H         2.5674485068       13.5355622210        6.6696009666
  H         5.3687278511        5.5127257997       -0.7228952815
  C         7.1100984791        7.6245638517        8.3433714364
  H         7.4398705478        2.7354319862       13.7377453997
  H         7.4097484169       12.3323148758       13.6106705255
  C         8.9741935431        7.5335104043        6.4811410910
  O         8.8634239831        6.8312339861        4.5435813400
  O        10.7901727602        8.0271271226        8.0497956964
      10
 i =      840, time =       32.172, E =       -34.3895849865
  N         5.8524059014        7.3836225625        6.7212490882
  H         2.2397103982        1.0435946851        7.1895865595
  H         2.5570120003       13.5508552148        6.6703897371
  H         5.3600752141        5.5061254832       -0.7476291133
  C         7.1084126538        7.6252667613        8.3492304630
  H         7.4378210665        2.7193096182       13.7555919548
  H         7.4075582584       12.3481349491       13.6285438663
  C         8.9753846772        7.5341255192        6.4807900670
  O         8.8645295933        6.8287849636        4.5380998077
  O        10.7949004495        8.0290143170        8.0538558541
      10
 i =      841, time =       32.210, E =       -34.3319318272
  N         5.8488009230        7.3831161344        6.7198601216
  H         2.2278542267        1.0270075607        7.1913069272
  H         2.5466373561       13.5659734457        6.6710912659
  H         5.3514987426        5.4996217476       -0.7722733984
  C         7.1067171809        7.6259707021        8.3551016792
  H         7.4357263954        2.7032246637       13.7734509568
  H         7.4054148846       12.3639702720       13.6465035202
  C         8.9765656865        7.5347455078        6.4804292089
  O         8.8656267573        6.8263183580        4.5326178371
  O        10.7996528488        8.0309124766        8.0579232485
      10
 i =      842, time =       32.249, E =       -34.3164490658
  N         5.8451875662        7.3826115440        6.7184628650
  H         2.2160907527        1.0104727227        7.1930533820
  H         2.5363420973       13.5809302380        6.6716967124
  H         5.3430023374        5.4932111525       -0.7968838375
  C         7.1050274251        7.6266676687        8.3609788154
  H         7.4335918919        2.6872111894       13.7913730701
  H         7.4033238172       12.3798675028       13.6645371382
  C         8.9777380801        7.5353734685        6.4800788039
  O         8.8667099895        6.8238249942        4.5271231480
  O        10.8044144112        8.0328145759        8.0619861092
      10
 i =      843, time =       32.287, E =       -34.2828154404
  N         5.8415628736        7.3821083524        6.7170554415
  H         2.2043862956        0.9941066546        7.1948532774
  H         2.5261407024       13.5957330898        6.6721902815
  H         5.3345825210        5.4868824758       -0.8215402351
  C         7.1033326125        7.6273689320        8.3668775420
  H         7.4314232487        2.6712701568       13.8093764925
  H         7.4012910832       12.3958504908       13.6825957265
  C         8.9789234262        7.5360073866        6.4797359216
  O         8.8677792416        6.8213182755        4.5216112876
  O        10.8091926442        8.0347244987        8.0660480684
      10
 i =      844, time =       32.325, E =       -34.2575002030
  N         5.8379361761        7.3816093090        6.7156416288
  H         2.1927001720        0.9778738267        7.1966921365
  H         2.5160280071       13.6104399214        6.6725730156
  H         5.3262258845        5.4806192130       -0.8462786729
  C         7.1016451914        7.6280754683        8.3727926611
  H         7.4292286343        2.6553674092       13.8274350498
  H         7.3993219032       12.4119084302       13.7006173084
  C         8.9801067709        7.5366513971        6.4793844161
  O         8.8688357028        6.8187832264        4.5160748814
  O        10.8139857160        8.0366405761        8.0701020544
      10
 i =      845, time =       32.364, E =       -34.2232178589
  N         5.8342911724        7.3811062758        6.7142177699
  H         2.1809972215        0.9618279474        7.1985793268
  H         2.5059779836       13.6251205488        6.6728571629
  H         5.3179080998        5.4744011778       -0.8710574751
  C         7.0999523095        7.6287888514        8.3787220298
  H         7.4270157247        2.6394537879       13.8454922071
  H         7.3974200378       12.4280002031       13.7185595071
  C         8.9813059028        7.5372953933        6.4790421755
  O         8.8698781184        6.8162248489        4.5105160666
  O        10.8188000447        8.0385616928        8.0741541962
      10
 i =      846, time =       32.402, E =       -34.1889720364
  N         5.8306443187        7.3806109246        6.7127891555
  H         2.1692648525        0.9460087532        7.2005380800
  H         2.4959564494       13.6397584338        6.6730352011
  H         5.3095995015        5.4682074135       -0.8957926815
  C         7.0982561881        7.6294964097        8.3846612719
  H         7.4247908872        2.6234838486       13.8634918396
  H         7.3955891083       12.4440719435       13.7364197481
  C         8.9824901300        7.5379408341        6.4786956442
  O         8.8709112500        6.8136513771        4.5049367603
  O        10.8236401298        8.0404951900        8.0782007333
      10
 i =      847, time =       32.440, E =       -34.1687072387
  N         5.8269881676        7.3801200691        6.7113536456
  H         2.1574992778        0.9302754295        7.2025586956
  H         2.4859205328       13.6543548608        6.6731087855
  H         5.3012692841        5.4620171030       -0.9204399109
  C         7.0965516765        7.6302017483        8.3906151593
  H         7.4225627153        2.6074260899       13.8814069353
  H         7.3938337172       12.4600767536       13.7542346094
  C         8.9836877966        7.5385961072        6.4783415578
  O         8.8719298541        6.8110677655        4.4993452957
  O        10.8284929614        8.0424340726        8.0822396638
      10
 i =      848, time =       32.478, E =       -34.1860220520
  N         5.8233269089        7.3796303113        6.7099159227
  H         2.1456416779        0.9146494009        7.2046618570
  H         2.4758460595       13.6689071229        6.6730873491
  H         5.2928901333        5.4558111213       -0.9450340024
  C         7.0948432214        7.6309025430        8.3965804843
  H         7.4203413273        2.5912797690       13.8992517750
  H         7.3921585832       12.4759931560       13.7720641817
  C         8.9848851394        7.5392481160        6.4779950230
  O         8.8729380101        6.8084683082        4.4937393602
  O        10.8333583689        8.0443739887        8.0862691005
      10
 i =      849, time =       32.517, E =       -34.2145476672
  N         5.8196578137        7.3791392023        6.7084710062
  H         2.1336576790        0.8991066073        7.2068523264
  H         2.4657411327       13.6833168682        6.6729575484
  H         5.2844394743        5.4495697692       -0.9696561089
  C         7.0931391959        7.6316035205        8.4025685251
  H         7.4181337568        2.5750827085       13.9170737103
  H         7.3905664036       12.4918354548       13.7899622883
  C         8.9860947524        7.5399044775        6.4776443733
  O         8.8739343665        6.8058538932        4.4881036434
  O        10.8382407011        8.0463158968        8.0902888854
      10
 i =      850, time =       32.555, E =       -34.2441124340
  N         5.8159826447        7.3786557960        6.7070199278
  H         2.1215859952        0.8835508070        7.2091184704
  H         2.4555985936       13.6975734878        6.6727184567
  H         5.2759023206        5.4432738715       -0.9943632095
  C         7.0914300606        7.6323014184        8.4085709001
  H         7.4159452240        2.5588932050       13.9349318483
  H         7.3890583414       12.5076491412       13.8079482982
  C         8.9873029990        7.5405659842        6.4773020264
  O         8.8749176815        6.8032322523        4.4824395860
  O        10.8431383539        8.0482618700        8.0943045079
      10
 i =      851, time =       32.593, E =       -34.2645831653
  N         5.8122980274        7.3781703627        6.7055672182
  H         2.1094668183        0.8680988808        7.2114970197
  H         2.4453940398       13.7116659450        6.6723657262
  H         5.2672739602        5.4369103973       -1.0191355741
  C         7.0897225380        7.6330056886        8.4145885547
  H         7.4137826888        2.5427602090       13.9528695781
  H         7.3876351653       12.5234883551       13.8259983089
  C         8.9885157686        7.5412370065        6.4769674993
  O         8.8758852002        6.8005936088        4.4767466412
  O        10.8480506278        8.0502095433        8.0983101670
      10
 i =      852, time =       32.632, E =       -34.2794431758
  N         5.8086004304        7.3776830653        6.7041005822
  H         2.0973393179        0.8527318553        7.2139661920
  H         2.4351263157       13.7255095289        6.6718830194
  H         5.2585569839        5.4304730156       -1.0438955246
  C         7.0880203754        7.6337136473        8.4206169173
  H         7.4116540976        2.5267040241       13.9708914621
  H         7.3862977945       12.5393960093       13.8440557383
  C         8.9897302524        7.5419050802        6.4766166571
  O         8.8768366801        6.7979420882        4.4710278161
  O        10.8529770392        8.0521633619        8.1023056679
      10
 i =      853, time =       32.670, E =       -34.2935402425
  N         5.8048988415        7.3771924164        6.7026273039
  H         2.0852097809        0.8374893348        7.2165190108
  H         2.4248165204       13.7391875232        6.6713001801
  H         5.2497624820        5.4239613137       -1.0685790088
  C         7.0863190907        7.6344263106        8.4266537251
  H         7.4095654576        2.5107136370       13.9889587274
  H         7.3850465711       12.5553890878       13.8620601368
  C         8.9909486281        7.5425809373        6.4762972585
  O         8.8777792979        6.7952862340        4.4652756655
  O        10.8579109301        8.0541180970        8.1062946525
      10
 i =      854, time =       32.708, E =       -34.2953579192
  N         5.8011816195        7.3767069214        6.7011439494
  H         2.0730889807        0.8224933153        7.2191955063
  H         2.4145317971       13.7527054017        6.6706144845
  H         5.2409111493        5.4173783642       -1.0931902582
  C         7.0846188948        7.6351366302        8.4327087783
  H         7.4075224682        2.4947519294       14.0070085616
  H         7.3838815442       12.5714507028       13.8799788150
  C         8.9921755404        7.5432568941        6.4759605892
  O         8.8787134136        6.7926247977        4.4595070987
  O        10.8628534924        8.0560711711        8.1102796499
      10
 i =      855, time =       32.747, E =       -34.2986648696
  N         5.7974556919        7.3762211484        6.6996501039
  H         2.0610390700        0.8076723701        7.2219882007
  H         2.4043272961       13.7660487088        6.6698062572
  H         5.2320311183        5.4107312156       -1.1177974860
  C         7.0829166203        7.6358445480        8.4387791216
  H         7.4055327566        2.4787661439       14.0249874416
  H         7.3828025984       12.5875350892       13.8978217859
  C         8.9933963128        7.5439367569        6.4756242002
  O         8.8796326249        6.7899595537        4.4537154191
  O        10.8678016731        8.0580202651        8.1142619421
      10
 i =      856, time =       32.785, E =       -34.3349656481
  N         5.7937214935        7.3757364749        6.6981473943
  H         2.0490717280        0.7931021302        7.2249152457
  H         2.3941899773       13.7793599172        6.6689044934
  H         5.2231538968        5.4040318671       -1.1424707451
  C         7.0812136559        7.6365549154        8.4448665374
  H         7.4036025627        2.4627074095       14.0428785038
  H         7.3818105916       12.6035855734       13.9156346449
  C         8.9946316360        7.5446234543        6.4752887879
  O         8.8805371579        6.7872987003        4.4479107270
  O        10.8727512049        8.0599678053        8.1182364030
      10
 i =      857, time =       32.823, E =       -34.3375829876
  N         5.7899813794        7.3752549756        6.6966376265
  H         2.0371432472        0.7787200351        7.2279597609
  H         2.3841489280       13.7925528395        6.6678793703
  H         5.2143076940        5.3972962686       -1.1672176736
  C         7.0795033523        7.6372642730        8.4509702289
  H         7.4017356123        2.4465541975       14.0607081965
  H         7.3809061932       12.6195580828       13.9334788080
  C         8.9958634306        7.5453122733        6.4749383769
  O         8.8814369332        6.7846350228        4.4420874416
  O        10.8777083800        8.0619141772        8.1222229579
      10
 i =      858, time =       32.861, E =       -34.3413383587
  N         5.7862347304        7.3747710966        6.6951203623
  H         2.0251831336        0.7644415221        7.2311200813
  H         2.3742261145       13.8057034068        6.6667419337
  H         5.2055154413        5.3905449677       -1.1919780399
  C         7.0778003917        7.6379767459        8.4570875470
  H         7.3999373096        2.4303199641       14.0785309083
  H         7.3800889729       12.6354398806       13.9514013079
  C         8.9971017184        7.5460136029        6.4746037228
  O         8.8823220580        6.7819722261        4.4362668863
  O        10.8826701761        8.0638589740        8.1262075566
      10
 i =      859, time =       32.900, E =       -34.3451892076
  N         5.7824834968        7.3742909001        6.6935974580
  H         2.0131410803        0.7502993976        7.2344254826
  H         2.3644229350       13.8188062803        6.6654877618
  H         5.1967933120        5.3838017174       -1.2166765055
  C         7.0760920046        7.6386897802        8.4632196766
  H         7.3982150053        2.4140459850       14.0964041247
  H         7.3793579053       12.6512539751       13.9694092341
  C         8.9983378695        7.5467130256        6.4742571429
  O         8.8831987833        6.7793147498        4.4304406425
  O        10.8876313957        8.0658014846        8.1302036241
      10
 i =      860, time =       32.938, E =       -34.3354645048
  N         5.7787242677        7.3738082101        6.6920750060
  H         2.0010303532        0.7362033697        7.2378384405
  H         2.3547057797       13.8317011973        6.6640919357
  H         5.1881477753        5.3770914372       -1.2412923634
  C         7.0743821329        7.6394093778        8.4693601507
  H         7.3965732671        2.3977885793       14.1143624648
  H         7.3787124287       12.6670482862       13.9874667978
  C         8.9995798858        7.5474165283        6.4739115158
  O         8.8840599231        6.7766646114        4.4246201032
  O        10.8925924387        8.0677375414        8.1342083277
      10
 i =      861, time =       32.976, E =       -34.3041408658
  N         5.7749559122        7.3733238750        6.6905449375
  H         1.9888268060        0.7222223404        7.2413710192
  H         2.3449995108       13.8444831922        6.6626141596
  H         5.1795751121        5.3704361523       -1.2658816506
  C         7.0726637671        7.6401325634        8.4755078709
  H         7.3950123079        2.3815947108       14.1323967106
  H         7.3781527763       12.6828765336       14.0055136363
  C         9.0008244273        7.5481204747        6.4735753108
  O         8.8849153473        6.7740239747        4.4188029810
  O        10.8975533084        8.0696662461        8.1382270236
      10
 i =      862, time =       33.015, E =       -34.2771420315
  N         5.7711797728        7.3728436817        6.6890101215
  H         1.9765122313        0.7083253515        7.2450276094
  H         2.3353436284       13.8569859400        6.6610190583
  H         5.1710642128        5.3638514521       -1.2905255761
  C         7.0709498225        7.6408586911        8.4816643806
  H         7.3935332279        2.3654792584       14.1504600118
  H         7.3776786115       12.6987794781       14.0234939081
  C         9.0020794536        7.5488237025        6.4732314568
  O         8.8857600061        6.7713958816        4.4129905971
  O        10.9025087611        8.0715884110        8.1422516613
      10
 i =      863, time =       33.053, E =       -34.2455256266
  N         5.7673947219        7.3723651028        6.6874686778
  H         1.9641000340        0.6945751920        7.2488155039
  H         2.3257294286       13.8692803572        6.6593290021
  H         5.1625963800        5.3573482547       -1.3152578636
  C         7.0692343060        7.6415895321        8.4878310476
  H         7.3921404110        2.3494224124       14.1684926505
  H         7.3772889019       12.7147680876       14.0413858368
  C         9.0033320623        7.5495330520        6.4729042905
  O         8.8865959103        6.7687832906        4.4071892044
  O        10.9074625636        8.0735046129        8.1462900527
      10
 i =      864, time =       33.091, E =       -34.2366479516
  N         5.7636068419        7.3718849162        6.6859224287
  H         1.9516516031        0.6810337691        7.2527024066
  H         2.3160905424       13.8813515396        6.6575312219
  H         5.1541449737        5.3509356094       -1.3400342833
  C         7.0675093293        7.6423251042        8.4940144835
  H         7.3908376536        2.3333792428       14.1864496300
  H         7.3769829819       12.7308173750       14.0592123493
  C         9.0045944816        7.5502428059        6.4725727880
  O         8.8874176226        6.7661841817        4.4013941705
  O        10.9124145531        8.0754151289        8.1503448110
      10
 i =      865, time =       33.130, E =       -34.2233483264
  N         5.7598099170        7.3714067677        6.6843676737
  H         1.9391816421        0.6677292371        7.2566641282
  H         2.3063925136       13.8931039047        6.6555824595
  H         5.1456792923        5.3446186820       -1.3647722752
  C         7.0657895675        7.6430620961        8.5002170450
  H         7.3896252892        2.3172956842       14.2043264550
  H         7.3767612244       12.7468768782       14.0770270784
  C         9.0058537140        7.5509517004        6.4722441807
  O         8.8882325847        6.7636026523        4.3956031168
  O        10.9173664570        8.0773163885        8.1544170022
      10
 i =      866, time =       33.168, E =       -34.1947416915
  N         5.7560088463        7.3709296329        6.6828096032
  H         1.9266670659        0.6546990251        7.2607279631
  H         2.2966220687       13.9047293394        6.6535411289
  H         5.1371707641        5.3383962716       -1.3894282612
  C         7.0640621232        7.6438009326        8.5064304476
  H         7.3885028988        2.3011292515       14.2221606157
  H         7.3766239478       12.7628911526       14.0948893441
  C         9.0071155130        7.5516678738        6.4719152692
  O         8.8890386973        6.7610246381        4.3898180295
  O        10.9223139622        8.0792171512        8.1585064938
      10
 i =      867, time =       33.206, E =       -34.1365468711
  N         5.7521967301        7.3704544078        6.6812412630
  H         1.9141839391        0.6418842624        7.2648723247
  H         2.2868328992       13.9160899899        6.6513727298
  H         5.1285967857        5.3322585426       -1.4140319821
  C         7.0623361894        7.6445436590        8.5126600811
  H         7.3874703680        2.2848690525       14.2400089516
  H         7.3765704653       12.7788237945       14.1128365186
  C         9.0083671131        7.5523810099        6.4715761671
  O         8.8898414670        6.7584618554        4.3840351231
  O        10.9272579066        8.0811097316        8.1626123756
      10
 i =      868, time =       33.244, E =       -34.0967734922
  N         5.7483820874        7.3699785506        6.6796675689
  H         1.9017847141        0.6293659577        7.2691014340
  H         2.2770068916       13.9273582905        6.6491512538
  H         5.1199414900        5.3261901423       -1.4386611725
  C         7.0605985729        7.6452907516        8.5189057365
  H         7.3865267687        2.2685425509       14.2579222666
  H         7.3765998364       12.7946712722       14.1308634586
  C         9.0096304562        7.5530937058        6.4712504857
  O         8.8906352309        6.7559193258        4.3782559439
  O        10.9322098570        8.0829935418        8.1667384927
      10
 i =      869, time =       33.283, E =       -34.0606524744
  N         5.7445591793        7.3695048280        6.6780944922
  H         1.8894499710        0.6169869312        7.2733639134
  H         2.2672127084       13.9384617007        6.6468279691
  H         5.1111968016        5.3201728074       -1.4633723560
  C         7.0588620961        7.6460393530        8.5251649300
  H         7.3856717515        2.2522015261       14.2759215738
  H         7.3767126457       12.8104610918       14.1489241900
  C         9.0108973473        7.5538022752        6.4709131176
  O         8.8914214477        6.7533892639        4.3724704301
  O        10.9371614992        8.0848697607        8.1708833917
      10
 i =      870, time =       33.321, E =       -34.0437991245
  N         5.7407280287        7.3690345661        6.6765122545
  H         1.8770602865        0.6048416055        7.2777045483
  H         2.2574742312       13.9494624051        6.6444040183
  H         5.1023645269        5.3141879591       -1.4881472816
  C         7.0571326656        7.6467891452        8.5314390403
  H         7.3849061107        2.2358973139       14.2939841536
  H         7.3769099114       12.8262418666       14.1669561986
  C         9.0121651154        7.5545093822        6.4705841185
  O         8.8921952369        6.7508732735        4.3666722004
  O        10.9421163377        8.0867394072        8.1750448272
      10
 i =      871, time =       33.359, E =       -34.0107087258
  N         5.7368886286        7.3685618372        6.6749264533
  H         1.8646449085        0.5927571172        7.2820414142
  H         2.2477638694       13.9603793172        6.6418895992
  H         5.0934563518        5.3082156864       -1.5129084941
  C         7.0554031131        7.6475404581        8.5377308985
  H         7.3842308223        2.2196628268       14.3120553118
  H         7.3771920271       12.8420674288       14.1849119551
  C         9.0134348226        7.5552125887        6.4702552133
  O         8.8929636328        6.7483760048        4.3608529762
  O        10.9470778297        8.0886039577        8.1792195917
      10
 i =      872, time =       33.398, E =       -33.9420352426
  N         5.7330422059        7.3680937868        6.6733339557
  H         1.8521447106        0.5808535180        7.2864151464
  H         2.2381432855       13.9711079350        6.6392571813
  H         5.0844929168        5.3022352049       -1.5375921705
  C         7.0536731353        7.6482950937        8.5440215460
  H         7.3836462820        2.2035048200       14.3300756248
  H         7.3775593526       12.8579743385       14.2027826834
  C         9.0147040682        7.5559172760        6.4699314677
  O         8.8937242495        6.7458932609        4.3550178574
  O        10.9520456772        8.0904617161        8.1834122844
      10
 i =      873, time =       33.436, E =       -33.9221631184
  N         5.7291876557        7.3676252400        6.6717383874
  H         1.8395122338        0.5689824810        7.2907922465
  H         2.2286762898       13.9817435174        6.6365749961
  H         5.0755026257        5.2962246859       -1.5622028619
  C         7.0519396932        7.6490493215        8.5503230428
  H         7.3831532960        2.1873989065       14.3480095828
  H         7.3780119837       12.8739651002       14.2206021951
  C         9.0159761529        7.5566253715        6.4696126351
  O         8.8944814239        6.7434197541        4.3491611215
  O        10.9570273303        8.0923129534        8.1876206528
      10
 i =      874, time =       33.474, E =       -33.8671135139
  N         5.7253244638        7.3671555175        6.6701372052
  H         1.8267513613        0.5572739233        7.2952240689
  H         2.2193659371       13.9921315255        6.6338180532
  H         5.0665172626        5.2901641044       -1.5868096154
  C         7.0502049894        7.6497995922        8.5566383640
  H         7.3827533549        2.1712925066       14.3658649589
  H         7.3785498422       12.8900068838       14.2384288791
  C         9.0172442590        7.5573360682        6.4692901085
  O         8.8952353707        6.7409576421        4.3432868710
  O        10.9620247259        8.0941553518        8.1918417141
      10
 i =      875, time =       33.513, E =       -33.8679904783
  N         5.7214587733        7.3666881164        6.6685308297
  H         1.8139135673        0.5457468441        7.2996646616
  H         2.2101545191       14.0023249996        6.6310224941
  H         5.0575671598        5.2840386611       -1.6114852982
  C         7.0484747074        7.6505505647        8.5629675222
  H         7.3824470454        2.1551290440       14.3836893272
  H         7.3791731165       12.9060469610       14.2563175335
  C         9.0185133216        7.5580505239        6.4689682146
  O         8.8959852921        6.7385019484        4.3373857198
  O        10.9670347061        8.0959867009        8.1960779152
      10
 i =      876, time =       33.551, E =       -33.8450046406
  N         5.7175849536        7.3662247853        6.6669164925
  H         1.8009392515        0.5344206314        7.3040815517
  H         2.2011004424       14.0122306280        6.6281336740
  H         5.0486748076        5.2778388239       -1.6362397578
  C         7.0467390659        7.6513045344        8.5693106462
  H         7.3822333870        2.1388788886       14.4015435302
  H         7.3798813957       12.9220336663       14.2742939329
  C         9.0197852784        7.5587671667        6.4686388231
  O         8.8967218848        6.7360549844        4.3314605833
  O        10.9720509518        8.0978122879        8.2003252412
      10
 i =      877, time =       33.589, E =       -33.8197452189
  N         5.7137025017        7.3657596441        6.6652941056
  H         1.7878508343        0.5233864563        7.3085175298
  H         2.1921088240       14.0218591033        6.6251683385
  H         5.0398544180        5.2715594301       -1.6610104325
  C         7.0450037507        7.6520608753        8.5756625795
  H         7.3821107560        2.1225504461       14.4194732222
  H         7.3806735513       12.9379340850       14.2923412028
  C         9.0210579043        7.5594904626        6.4683169442
  O         8.8974562833        6.7336080317        4.3255089547
  O        10.9770773345        8.0996344652        8.2045727852
      10
 i =      878, time =       33.627, E =       -33.7917953131
  N         5.7098144787        7.3652964215        6.6636693336
  H         1.7747830269        0.5125561011        7.3129552107
  H         2.1830974521       14.0311977011        6.6221688238
  H         5.0311124114        5.2651991679       -1.6857189849
  C         7.0432696879        7.6528143210        8.5820287332
  H         7.3820778542        2.1061823050       14.4374884658
  H         7.3815494959       12.9537476139       14.3104056781
  C         9.0223300891        7.5602106973        6.4679865996
  O         8.8981859481        6.7311712330        4.3195329948
  O        10.9821167845        8.1014480569        8.2088285899
      10
 i =      879, time =       33.666, E =       -33.7519822588
  N         5.7059198403        7.3648333860        6.6620320394
  H         1.7616874989        0.5021235095        7.3174920049
  H         2.1741911664       14.0402118027        6.6191402977
  H         5.0224455159        5.2587617600       -1.7103479228
  C         7.0415391597        7.6535686776        8.5884139723
  H         7.3821340413        2.0898272508       14.4555563944
  H         7.3825097190       12.9695083436       14.3284255601
  C         9.0236078492        7.5609368124        6.4676677239
  O         8.8989111721        6.7287380459        4.3135329289
  O        10.9871684756        8.1032564529        8.2130851734
      10
 i =      880, time =       33.704, E =       -33.7498216877
  N         5.7020185919        7.3643707947        6.6603884535
  H         1.7486697433        0.4918788535        7.3220123690
  H         2.1653788760       14.0489862130        6.6160808148
  H         5.0138410580        5.2522543456       -1.7349507914
  C         7.0398104303        7.6543239986        8.5948090201
  H         7.3822786122        2.0735339756       14.4736158700
  H         7.3835550648       12.9852680151       14.3463627824
  C         9.0248882336        7.5616619204        6.4673486893
  O         8.8996287053        6.7263092018        4.3075045532
  O        10.9922289987        8.1050600939        8.2173392175
      10
 i =      881, time =       33.742, E =       -33.7299982848
  N         5.6981122442        7.3639119766        6.6587414120
  H         1.7356782402        0.4820501326        7.3266220545
  H         2.1565221123       14.0574759995        6.6129176256
  H         5.0052782405        5.2456897613       -1.7596014355
  C         7.0380802795        7.6550776654        8.6012157109
  H         7.3825123782        2.0573304854       14.4916092596
  H         7.3846853810       13.0010745043       14.3642206973
  C         9.0261653279        7.5623898576        6.4670287950
  O         8.9003431702        6.7238827832        4.3014637103
  O        10.9973005298        8.1068537549        8.2215868385
      10
 i =      882, time =       33.781, E =       -33.7285515902
  N         5.6942006544        7.3634513858        6.6570888103
  H         1.7226167534        0.4723418537        7.3311941650
  H         2.1476087717       14.0657850832        6.6097287902
  H         4.9967284788        5.2390872170       -1.7843306612
  C         7.0363543987        7.6558327631        8.6076292900
  H         7.3828392456        2.0412085379       14.5095128663
  H         7.3858990954       13.0169576372       14.3820420994
  C         9.0274383122        7.5631236986        6.4667139047
  O         8.9010477172        6.7214547340        4.2954053490
  O        11.0023861049        8.1086414861        8.2258308443
      10
 i =      883, time =       33.819, E =       -33.7389398451
  N         5.6902852947        7.3629922929        6.6554310897
  H         1.7094103894        0.4629775248        7.3358975630
  H         2.1387101215       14.0738261326        6.6065169779
  H         4.9881620817        5.2324710762       -1.8090979934
  C         7.0346251656        7.6565912521        8.6140576917
  H         7.3832616194        2.0251217597       14.5273492800
  H         7.3871954076       13.0329179249       14.3998865178
  C         9.0287078402        7.5638563056        6.4663909004
  O         8.9017504174        6.7190192743        4.2893355391
  O        11.0074816469        8.1104282103        8.2300718837
      10
 i =      884, time =       33.857, E =       -33.7417678803
  N         5.6863655856        7.3625346211        6.6537666198
  H         1.6962507623        0.4537184261        7.3406803210
  H         2.1297935829       14.0816744103        6.6032856322
  H         4.9795527604        5.2258655161       -1.8338237784
  C         7.0328942206        7.6573500865        8.6204918262
  H         7.3837777512        2.0090121475       14.5451727226
  H         7.3885747345       13.0489212874       14.4178016017
  C         9.0299789980        7.5645934299        6.4660711238
  O         8.9024534199        6.7165904256        4.2832693695
  O        11.0125814496        8.1122084619        8.2343034895
      10
 i =      885, time =       33.896, E =       -33.7438696416
  N         5.6824389987        7.3620745406        6.6520975738
  H         1.6829210533        0.4447522050        7.3456278639
  H         2.1209447676       14.0893798117        6.6000193503
  H         4.9708775514        5.2192907783       -1.8584623776
  C         7.0311604356        7.6581121143        8.6269384356
  H         7.3843853937        1.9928377898       14.5630426676
  H         7.3900362164       13.0649104572       14.4358009828
  C         9.0312599042        7.5653320839        6.4657420578
  O         8.9031503266        6.7141573661        4.2772025370
  O        11.0176828362        8.1139827591        8.2385254489
      10
 i =      886, time =       33.934, E =       -33.7537889837
  N         5.6785064707        7.3616182188        6.6504284089
  H         1.6694056617        0.4358711880        7.3506078783
  H         2.1121249376       14.0969460062        6.5967126442
  H         4.9621202344        5.2127660465       -1.8830451699
  C         7.0294273007        7.6588739478        8.6333934805
  H         7.3850849827        1.9765810758       14.5809963985
  H         7.3915778560       13.0808342415       14.4538556349
  C         9.0325449516        7.5660783234        6.4654230033
  O         8.9038429297        6.7117156864        4.2711340807
  O        11.0227898109        8.1157574286        8.2427343681
      10
 i =      887, time =       33.972, E =       -33.7740813579
  N         5.6745747671        7.3611584900        6.6487571558
  H         1.6557472345        0.4272035167        7.3557785231
  H         2.1032704368       14.1043456643        6.5933206722
  H         4.9532748232        5.2063081046       -1.9076510064
  C         7.0276889518        7.6596373196        8.6398560489
  H         7.3858765390        1.9602540616       14.5990301490
  H         7.3931981439       13.0966698049       14.4719083564
  C         9.0338333444        7.5668252718        6.4651024544
  O         8.9045323567        6.7092690433        4.2650715210
  O        11.0278982868        8.1175286232        8.2469356252
      10
 i =      888, time =       34.010, E =       -33.8128503794
  N         5.6706331841        7.3606991858        6.6470800715
  H         1.6419632474        0.4186028672        7.3611173757
  H         2.0945601738       14.1115768479        6.5898624128
  H         4.9443445514        5.1999284801       -1.9323351244
  C         7.0259561659        7.6604024663        8.6463265742
  H         7.3867570355        1.9439000966       14.6171004496
  H         7.3948971527       13.1124226700       14.4899015922
  C         9.0351227505        7.5675749929        6.4647755073
  O         8.9052185884        6.7068138406        4.2590205551
  O        11.0330116108        8.1192977964        8.2511274959
      10
 i =      889, time =       34.049, E =       -33.8416409140
  N         5.6666864084        7.3602402389        6.6453975909
  H         1.6280831625        0.4102181334        7.3666726748
  H         2.0860064958       14.1186967234        6.5864158062
  H         4.9353419963        5.1936337128       -1.9570803581
  C         7.0242217354        7.6611703053        8.6528069259
  H         7.3877227917        1.9275799585       14.6351461839
  H         7.3966762521       13.1281239945       14.5078058273
  C         9.0364137255        7.5683324298        6.4644526375
  O         8.9059032828        6.7043477622        4.2529800546
  O        11.0381227206        8.1210634116        8.2553041786
      10
 i =      890, time =       34.087, E =       -33.8179175178
  N         5.6627391634        7.3597809010        6.6437079021
  H         1.6142266921        0.4019988008        7.3724277197
  H         2.0775701243       14.1255824870        6.5828556006
  H         4.9262908635        5.1874251892       -1.9818095454
  C         7.0224888231        7.6619393379        8.6592931304
  H         7.3887728793        1.9113422170       14.6531182525
  H         7.3985329675       13.1438263922       14.5256395960
  C         9.0377045465        7.5690876012        6.4641243544
  O         8.9065868866        6.7018685162        4.2469433632
  O        11.0432313966        8.1228256755        8.2594744379
      10
 i =      891, time =       34.125, E =       -33.7910178391
  N         5.6587833418        7.3593264200        6.6420169484
  H         1.6003030801        0.3939615085        7.3783915281
  H         2.0692997223       14.1323381372        6.5791999075
  H         4.9172206358        5.1812977266       -2.0064540721
  C         7.0207483704        7.6627056965        8.6657882606
  H         7.3899086807        1.8951967227       14.6710055356
  H         7.4004617492       13.1595814895       14.5434559171
  C         9.0390006763        7.5698526747        6.4638053603
  O         8.9072703649        6.6993761018        4.2409109933
  O        11.0483373685        8.1245870153        8.2636375561
      10
 i =      892, time =       34.164, E =       -33.7885852938
  N         5.6548261539        7.3588716720        6.6403166290
  H         1.5863526664        0.3861631364        7.3845384056
  H         2.0611978913       14.1388479752        6.5754457437
  H         4.9081626375        5.1752438876       -2.0310223126
  C         7.0190128035        7.6634728012        8.6722948475
  H         7.3911304303        1.8791142653       14.6888412629
  H         7.4024579006       13.1754146918       14.5613123738
  C         9.0402969199        7.5706193932        6.4634779436
  O         8.9079546278        6.6968720817        4.2348909464
  O        11.0534437196        8.1263540327        8.2677911505
      10
 i =      893, time =       34.202, E =       -33.7988020322
  N         5.6508615523        7.3584187447        6.6386158159
  H         1.5724487267        0.3786057734        7.3909279741
  H         2.0531862512       14.1451964199        6.5716499814
  H         4.8991465168        5.1692533120       -2.0555908359
  C         7.0172745495        7.6642415766        8.6788078633
  H         7.3924364193        1.8630491737       14.7066843889
  H         7.4045162013       13.1913160673       14.5792490331
  C         9.0415931211        7.5713896155        6.4631560938
  O         8.9086347480        6.6943550059        4.2288683953
  O        11.0585450360        8.1281237139        8.2719457933
      10
 i =      894, time =       34.240, E =       -33.8114364928
  N         5.6468906200        7.3579638041        6.6369112461
  H         1.5584538871        0.3713251521        7.3976121340
  H         2.0454218079       14.1512545640        6.5677092684
  H         4.8901942554        5.1633079436       -2.0802326571
  C         7.0155346703        7.6650097875        8.6853299362
  H         7.3938244228        1.8469533524       14.7245910687
  H         7.4066312523       13.2072489315       14.5972657906
  C         9.0428891499        7.5721602322        6.4628257683
  O         8.9093160981        6.6918229561        4.2228427071
  O        11.0636422808        8.1298965728        8.2760999044
      10
 i =      895, time =       34.279, E =       -33.8159649180
  N         5.6429178152        7.3575093249        6.6351988393
  H         1.5443973197        0.3642842321        7.4044565528
  H         2.0377681737       14.1570912825        6.5636734061
  H         4.8813194379        5.1573856876       -2.1049534522
  C         7.0137961360        7.6657768984        8.6918592109
  H         7.3952920446        1.8307881804       14.7425874094
  H         7.4087953557       13.2231626551       14.6153221738
  C         9.0441830399        7.5729357978        6.4624956848
  O         8.9100018306        6.6892762830        4.2168217149
  O        11.0687404375        8.1316701861        8.2802507955
      10
 i =      896, time =       34.317, E =       -33.7991343934
  N         5.6389421781        7.3570532432        6.6334833614
  H         1.5301631109        0.3575892467        7.4115086807
  H         2.0301958777       14.1626169564        6.5594149623
  H         4.8725263189        5.1514663982       -2.1296863323
  C         7.0120557241        7.6665439944        8.6984053376
  H         7.3968368849        1.8145453843       14.7606555094
  H         7.4109993973       13.2390064163       14.6333586482
  C         9.0454774814        7.5737136043        6.4621617629
  O         8.9106887893        6.6867134162        4.2107917949
  O        11.0738424860        8.1334464071        8.2844047221
      10
 i =      897, time =       34.355, E =       -33.7828206688
  N         5.6349656381        7.3566006774        6.6317649009
  H         1.5157195389        0.3510777264        7.4186967552
  H         2.0226946356       14.1679601424        6.5550344972
  H         4.8638081712        5.1455324187       -2.1543562452
  C         7.0103145258        7.6673098475        8.7049562758
  H         7.3984566033        1.7982569594       14.7787431887
  H         7.4132365533       13.2547507801       14.6513222344
  C         9.0467685975        7.5744950897        6.4618366354
  O         8.9113791203        6.6841377194        4.2047520462
  O        11.0789409406        8.1352285246        8.2885650696
      10
 i =      898, time =       34.393, E =       -33.7878268654
  N         5.6309812147        7.3561466548        6.6300419499
  H         1.5011296699        0.3449825393        7.4261640952
  H         2.0152805749       14.1729268189        6.5504756911
  H         4.8551497517        5.1395648818       -2.1789428501
  C         7.0085722050        7.6680761658        8.7115146318
  H         7.4001487415        1.7819781062       14.7967908151
  H         7.4155000965       13.2704088713       14.6691962735
  C         9.0480626625        7.5752713009        6.4615052119
  O         8.9120689267        6.6815470353        4.1986899723
  O        11.0840358736        8.1370155442        8.2927358752
      10
 i =      899, time =       34.432, E =       -33.7875497583
  N         5.6269920483        7.3556924321        6.6283182892
  H         1.4864859607        0.3390634260        7.4337163151
  H         2.0079458289       14.1776551076        6.5457803399
  H         4.8465286862        5.1335441101       -2.2034985395
  C         7.0068338361        7.6688473512        8.7180854768
  H         7.4019113359        1.7657574357       14.8147610025
  H         7.4177830670       13.2860244839       14.6870105840
  C         9.0493575280        7.5760528441        6.4611878411
  O         8.9127629851        6.6789369818        4.1926121169
  O        11.0891310832        8.1388115162        8.2969183351
      10
 i =      900, time =       34.470, E =       -33.8114821018
  N         5.6230004076        7.3552391163        6.6265930484
  H         1.4716444187        0.3335127904        7.4414245393
  H         2.0006652486       14.1820461274        6.5407934505
  H         4.8379153673        5.1274512902       -2.2281061089
  C         7.0050923617        7.6696205957        8.7246544808
  H         7.4037403238        1.7496223088       14.8326572658
  H         7.4200777674       13.3016453660       14.7048225996
  C         9.0506578864        7.5768359794        6.4608636680
  O         8.9134570184        6.6763076839        4.1865167058
  O        11.0942271261        8.1406107005        8.3011129994
      10
 i =      901, time =       34.508, E =       -33.8743173361
  N         5.6190068850        7.3547865376        6.6248675396
  H         1.4567752398        0.3281547043        7.4491427326
  H         1.9932497516       14.1861851449        6.5355968148
  H         4.8292793253        5.1212769260       -2.2528000617
  C         7.0033526071        7.6703951004        8.7312365642
  H         7.4056292472        1.7335790932       14.8505210541
  H         7.4223760536       13.3173119956       14.7226884981
  C         9.0519608228        7.5776207863        6.4605357213
  O         8.9141530086        6.6736603000        4.1803977542
  O        11.0993268095        8.1424159348        8.3053213291
      10
 i =      902, time =       34.547, E =       -33.8958809603
  N         5.6150088273        7.3543324926        6.6231404459
  H         1.4418041947        0.3231626840        7.4570937877
  H         1.9858822344       14.1900030603        6.5301505769
  H         4.8205938930        5.1150175362       -2.2775322046
  C         7.0016071209        7.6711716788        8.7378278288
  H         7.4075721360        1.7176028227       14.8684113382
  H         7.4246718347       13.3330485298       14.7406370302
  C         9.0532650696        7.5784105731        6.4602092998
  O         8.9148559606        6.6710021375        4.1742585625
  O        11.1044361205        8.1442249941        8.3095509856
      10
 i =      903, time =       34.585, E =       -33.8960428786
  N         5.6110049150        7.3538814338        6.6214083661
  H         1.4269344138        0.3182507752        7.4650297431
  H         1.9786244938       14.1935733066        6.5245172672
  H         4.8118394928        5.1086738199       -2.3022247237
  C         6.9998611473        7.6719467837        8.7444262642
  H         7.4095630634        1.7016326069       14.8863741526
  H         7.4269595788       13.3488447255       14.7586575197
  C         9.0545656998        7.5791995324        6.4598748397
  O         8.9155626962        6.6683263267        4.1681065324
  O        11.1095493858        8.1460448675        8.3138010823
      10
 i =      904, time =       34.623, E =       -33.9038650608
  N         5.6069938148        7.3534288328        6.6196726842
  H         1.4120440406        0.3136811491        7.4731511726
  H         1.9713938671       14.1968295262        6.5185579846
  H         4.8030017291        5.1022496486       -2.3268300213
  C         6.9981156426        7.6727240925        8.7510326893
  H         7.4115950257        1.6856111869       14.9044213061
  H         7.4292329105       13.3646572089       14.7767032092
  C         9.0558683405        7.5799882093        6.4595383175
  O         8.9162770069        6.6656345418        4.1619273164
  O        11.1146673694        8.1478752337        8.3180687627
      10
 i =      905, time =       34.662, E =       -33.9165320578
  N         5.6029744717        7.3529767798        6.6179366556
  H         1.3969972061        0.3091895967        7.4812673762
  H         1.9641788157       14.1998829531        6.5123491471
  H         4.7940730328        5.0957550239       -2.3513762365
  C         6.9963719519        7.6735031281        8.7576467007
  H         7.4136594814        1.6695196532       14.9225250845
  H         7.4314850388       13.3804332322       14.7947136716
  C         9.0571827319        7.5807788990        6.4592165088
  O         8.9169919990        6.6629283791        4.1557263090
  O        11.1197916592        8.1497170313        8.3223592178
      10
 i =      906, time =       34.700, E =       -33.9188679443
  N         5.5989553430        7.3525246672        6.6161976598
  H         1.3816919291        0.3050037941        7.4895855144
  H         1.9570258494       14.2026597333        6.5059005174
  H         4.7850634230        5.0892072557       -2.3759477775
  C         6.9946234715        7.6742825261        8.7642676413
  H         7.4157468582        1.6533676064       14.9406286752
  H         7.4337080625       13.3961326130       14.8126468865
  C         9.0584959137        7.5815699104        6.4588878666
  O         8.9177124935        6.6602115464        4.1495037429
  O        11.1249236905        8.1515666568        8.3266680876
      10
 i =      907, time =       34.738, E =       -33.9406011027
  N         5.5949226770        7.3520711153        6.6144572190
  H         1.3663760401        0.3008664060        7.4979510491
  H         1.9499687577       14.2051854820        6.4992169204
  H         4.7759945687        5.0826271855       -2.4006004485
  C         6.9928762455        7.6750615156        8.7709013813
  H         7.4178520944        1.6371851102       14.9586739963
  H         7.4358928748       13.4117328239       14.8304985555
  C         9.0598183788        7.5823668400        6.4585698295
  O         8.9184430129        6.6574825518        4.1432681299
  O        11.1300673944        8.1534260954        8.3309961334
      10
 i =      908, time =       34.776, E =       -33.9450055984
  N         5.5908885990        7.3516200688        6.6127129592
  H         1.3508384622        0.2969509648        7.5065572059
  H         1.9431054155       14.2075148660        6.4923312062
  H         4.7668903434        5.0760354730       -2.4253138593
  C         6.9911291521        7.6758416868        8.7775428177
  H         7.4199735895        1.6210285336       14.9766331768
  H         7.4380292723       13.4272369917       14.8483059940
  C         9.0611423699        7.5831651783        6.4582444636
  O         8.9191779626        6.6547393679        4.1370229446
  O        11.1352211914        8.1552926868        8.3353494759
      10
 i =      909, time =       34.815, E =       -33.9377552210
  N         5.5868501336        7.3511688579        6.6109714876
  H         1.3351352178        0.2931363102        7.5152749815
  H         1.9363553106       14.2095811485        6.4852586781
  H         4.7577782349        5.0694525250       -2.4500131658
  C         6.9893788524        7.6766214679        8.7841885513
  H         7.4221078551        1.6049576345       14.9945239030
  H         7.4401073472       13.4426869011       14.8661302212
  C         9.0624658781        7.5839688299        6.4579153522
  O         8.9199200710        6.6519872700        4.1307826467
  O        11.1403834575        8.1571728069        8.3397244196
      10
 i =      910, time =       34.853, E =       -33.9145282451
  N         5.5828042963        7.3507148846        6.6092231783
  H         1.3192800671        0.2895084325        7.5242667182
  H         1.9296346620       14.2114578099        6.4780421866
  H         4.7486880310        5.0628994781       -2.4746370080
  C         6.9876300534        7.6774034241        8.7908487058
  H         7.4242470710        1.5889907899       15.0123986127
  H         7.4421205132       13.4581431136       14.8840218535
  C         9.0637995610        7.5847747642        6.4575845330
  O         8.9206699655        6.6492290627        4.1245379440
  O        11.1455579170        8.1590630563        8.3441087731
      10
 i =      911, time =       34.891, E =       -33.8893382821
  N         5.5787475378        7.3502603197        6.6074703969
  H         1.3033735012        0.2859227690        7.5334406193
  H         1.9231339742       14.2130816665        6.4705969396
  H         4.7396464502        5.0563947358       -2.4991918917
  C         6.9858790287        7.6781882625        8.7975163631
  H         7.4263798525        1.5731072051       15.0303183016
  H         7.4440650100       13.4736467802       14.9019979725
  C         9.0651315631        7.5855807761        6.4572514364
  O         8.9214274398        6.6464592728        4.1182977620
  O        11.1507387253        8.1609637680        8.3485060401
      10
 i =      912, time =       34.930, E =       -33.8881198716
  N         5.5746894722        7.3498076927        6.6057161044
  H         1.2874716326        0.2824760506        7.5428626767
  H         1.9168019861       14.2145807890        6.4631163905
  H         4.7306749601        5.0499533239       -2.5237467431
  C         6.9841278265        7.6789740261        8.8041913888
  H         7.4284962371        1.5572773730       15.0483225093
  H         7.4459387317       13.4892122556       14.9200356770
  C         9.0664665574        7.5863876400        6.4569199161
  O         8.9221980598        6.6436854597        4.1120553725
  O        11.1559246922        8.1628764187        8.3529173600
      10
 i =      913, time =       34.968, E =       -33.8932541707
  N         5.5706244846        7.3493543745        6.6039594344
  H         1.2716039466        0.2791286088        7.5525590549
  H         1.9106875430       14.2158077777        6.4554535319
  H         4.7217863707        5.0435864438       -2.5483692567
  C         6.9823784367        7.6797595477        8.8108764617
  H         7.4305897044        1.5414577686       15.0664078254
  H         7.4477415015       13.5048318583       14.9380813805
  C         9.0677993919        7.5871927343        6.4565885254
  O         8.9229726413        6.6409077836        4.1058229723
  O        11.1611199146        8.1648030497        8.3573374563
      10
 i =      914, time =       35.006, E =       -33.8745350424
  N         5.5665531185        7.3489032654        6.6021988543
  H         1.2556654616        0.2758227825        7.5625000834
  H         1.9046839112       14.2170034059        6.4477980315
  H         4.7129801562        5.0372996658       -2.5730659129
  C         6.9806305178        7.6805441428        8.8175676075
  H         7.4326523905        1.5255916144       15.0845303102
  H         7.4494737593       13.5204671896       14.9560774272
  C         9.0691388832        7.5880011861        6.4562606933
  O         8.9237521953        6.6381263449        4.0995963147
  O        11.1663238374        8.1667385941        8.3617677158
      10
 i =      915, time =       35.045, E =       -33.8493497060
  N         5.5624763379        7.3484530419        6.6004352152
  H         1.2395988334        0.2726173848        7.5726551337
  H         1.8988952382       14.2179236964        6.4399343062
  H         4.7042449769        5.0310950622       -2.5977750168
  C         6.9788795463        7.6813271954        8.8242697853
  H         7.4346735383        1.5096567522       15.1026314143
  H         7.4511366540       13.5360592658       14.9739888011
  C         9.0704814757        7.5888146793        6.4559318977
  O         8.9245435475        6.6353435691        4.0933805041
  O        11.1715341002        8.1686876314        8.3661952735
      10
 i =      916, time =       35.083, E =       -33.8247599914
  N         5.5583928650        7.3480024493        6.5986738679
  H         1.2234213624        0.2694621243        7.5829618461
  H         1.8931900048       14.2187771120        6.4320938586
  H         4.6955622055        5.0249707409       -2.6224211379
  C         6.9771327975        7.6821127773        8.8309756569
  H         7.4366424989        1.4936773896       15.1206629359
  H         7.4527284262       13.5515643413       14.9918247319
  C         9.0718233505        7.5896279792        6.4555986822
  O         8.9253402361        6.6325642969        4.0871732615
  O        11.1767547339        8.1706493638        8.3706244775
      10
 i =      917, time =       35.121, E =       -33.7847908225
  N         5.5543035637        7.3475529110        6.5969024876
  H         1.2070801869        0.2663713608        7.5934715522
  H         1.8877409062       14.2193997766        6.4240585875
  H         4.6869053411        5.0189208662       -2.6469797689
  C         6.9753837827        7.6828968477        8.8376828077
  H         7.4385549426        1.4776908310       15.1386102640
  H         7.4542434827       13.5669673217       15.0096352531
  C         9.0731658575        7.5904406716        6.4552652979
  O         8.9261436690        6.6297876537        4.0809736607
  O        11.1819743049        8.1726197460        8.3750458107
      10
 i =      918, time =       35.159, E =       -33.7805116449
  N         5.5502110911        7.3471041422        6.5951307290
  H         1.1906098360        0.2633343367        7.6040929366
  H         1.8823967411       14.2199942864        6.4160401824
  H         4.6782420191        5.0129316088       -2.6715017446
  C         6.9736344615        7.6836819015        8.8444011841
  H         7.4404139245        1.4617420357       15.1565022546
  H         7.4556732791       13.5822691693       15.0274818362
  C         9.0745079611        7.5912546416        6.4549278246
  O         8.9269587676        6.6270155174        4.0747732138
  O        11.1871978886        8.1746040348        8.3794656796
      10
 i =      919, time =       35.198, E =       -33.8060401604
  N         5.5461144055        7.3466523010        6.5933599878
  H         1.1739755136        0.2603908692        7.6147998927
  H         1.8772007444       14.2204018823        6.4078158701
  H         4.6695427626        5.0069825102       -2.6960632954
  C         6.9718877195        7.6844694333        8.8511273894
  H         7.4422220460        1.4458897289       15.1743976045
  H         7.4570108982       13.5975037985       15.0454048810
  C         9.0758528083        7.5920723495        6.4545944705
  O         8.9277846625        6.6242490625        4.0685706737
  O        11.1924161649        8.1765996743        8.3838726434
      10
 i =      920, time =       35.236, E =       -33.8071720199
  N         5.5420120090        7.3462003792        6.5915862021
  H         1.1571733074        0.2575022886        7.6255788297
  H         1.8720543688       14.2207174046        6.3994435037
  H         4.6607847737        5.0010555050       -2.7207021743
  C         6.9701380448        7.6852554742        8.8578579848
  H         7.4439766503        1.4301603944       15.1923558725
  H         7.4582547645       13.6127319514       15.0634066324
  C         9.0771993399        7.5928916102        6.4542617730
  O         8.9286164970        6.6214892217        4.0623684138
  O        11.1976363821        8.1786033867        8.3882716940
      10
 i =      921, time =       35.274, E =       -33.8122659930
  N         5.5379048043        7.3457457288        6.5898077152
  H         1.1403156271        0.2546278746        7.6364115826
  H         1.8669966956       14.2208639642        6.3908577904
  H         4.6519496449        4.9951335802       -2.7453827949
  C         6.9683895468        7.6860423868        8.8645985625
  H         7.4456702901        1.4145173448       15.2104051324
  H         7.4594067021       13.6279942954       15.0814516127
  C         9.0785472376        7.5937113842        6.4539293896
  O         8.9294571873        6.6187346360        4.0561604557
  O        11.2028542806        8.1806167903        8.3926566894
      10
 i =      922, time =       35.313, E =       -33.7927188972
  N         5.5337951005        7.3452914583        6.5880308559
  H         1.1234648088        0.2518596469        7.6474075619
  H         1.8620259037       14.2208839667        6.3821056797
  H         4.6430221601        4.9891924727       -2.7700204673
  C         6.9666405915        7.6868316843        8.8713431472
  H         7.4472928247        1.3989197474       15.2285314499
  H         7.4604702644       13.6433108017       15.0994828476
  C         9.0798957187        7.5945335692        6.4535926844
  O         8.9303080023        6.6159874551        4.0499442569
  O        11.2080747486        8.1826368320        8.3970315776
      10
 i =      923, time =       35.351, E =       -33.7414404928
  N         5.5296841382        7.3448359062        6.5862522975
  H         1.1066592652        0.2491471638        7.6584886068
  H         1.8571225750       14.2208453399        6.3731965685
  H         4.6340040897        4.9832111046       -2.7945678144
  C         6.9648916035        7.6876237633        8.8780916912
  H         7.4488365973        1.3833382611       15.2466842128
  H         7.4614507667       13.6586839092       15.1174473034
  C         9.0812436927        7.5953559962        6.4532601243
  O         8.9311714189        6.6132485298        4.0437133694
  O        11.2132883639        8.1846653831        8.4013955495
      10
 i =      924, time =       35.389, E =       -33.7424880790
  N         5.5255675279        7.3443815469        6.5844693664
  H         1.0897764472        0.2465594404        7.6697485597
  H         1.8522695363       14.2206587711        6.3639838787
  H         4.6249115962        4.9771749599       -2.8190588806
  C         6.9631416254        7.6884164020        8.8848485175
  H         7.4502996883        1.3677190764       15.2648001813
  H         7.4623514147       13.6740730234       15.1353198577
  C         9.0825918225        7.5961816417        6.4529262227
  O         8.9320420606        6.6105226733        4.0374707612
  O        11.2185002575        8.1866988747        8.4057417014
      10
 i =      925, time =       35.428, E =       -33.7603972078
  N         5.5214504684        7.3439249782        6.5826851142
  H         1.0728005795        0.2440307485        7.6811449494
  H         1.8473416834       14.2203753217        6.3545693755
  H         4.6157657352        4.9710706813       -2.8435672077
  C         6.9613898906        7.6892104592        8.8916120039
  H         7.4516842914        1.3520375372       15.2828374362
  H         7.4631675538       13.6894187213       15.1531230606
  C         9.0839388888        7.5970118891        6.4525965653
  O         8.9329185476        6.6078051294        4.0312127428
  O        11.2237121112        8.1887438424        8.4100742778
      10
 i =      926, time =       35.466, E =       -33.7654770266
  N         5.5173342583        7.3434666228        6.5808984954
  H         1.0556561635        0.2415797748        7.6927622850
  H         1.8424466445       14.2199240079        6.3448810161
  H         4.6065955145        4.9648867496       -2.8681508155
  C         6.9596350514        7.6900044285        8.8983814059
  H         7.4529950986        1.3363326334       15.3007966587
  H         7.4638898134       13.7046796303       15.1709143058
  C         9.0852862157        7.5978455137        6.4522642118
  O         8.9338099842        6.6051038449        4.0249458784
  O        11.2289177981        8.1907929976        8.4143941111
      10
 i =      927, time =       35.504, E =       -33.7632969237
  N         5.5132129075        7.3430070838        6.5791075166
  H         1.0383468895        0.2392269066        7.7046433842
  H         1.8375401511       14.2194195276        6.3350670584
  H         4.5974352245        4.9586175983       -2.8928000098
  C         6.9578789955        7.6907966916        8.9051564624
  H         7.4542360513        1.3206391781       15.3187232777
  H         7.4645111909       13.7198194348       15.1887495196
  C         9.0866323737        7.5986803805        6.4519294651
  O         8.9347089606        6.6024140273        4.0186613517
  O        11.2341229337        8.1928460196        8.4187101745
      10
 i =      928, time =       35.542, E =       -33.7699803042
  N         5.5090901798        7.3425477656        6.5773148566
  H         1.0209578162        0.2369439353        7.7167084678
  H         1.8326549331       14.2187868630        6.3250535816
  H         4.5883114558        4.9522632366       -2.9174406283
  C         6.9561229833        7.6915880251        8.9119363346
  H         7.4554020958        1.3049893781       15.3366820280
  H         7.4650347591       13.7348348533       15.2066605200
  C         9.0879790244        7.5995200923        6.4515976775
  O         8.9356202756        6.5997399174        4.0123609977
  O        11.2393231351        8.1949037794        8.4230132315
      10
 i =      929, time =       35.581, E =       -33.7534097483
  N         5.5049658185        7.3420867195        6.5755176190
  H         1.0034528260        0.2347961619        7.7290205163
  H         1.8277565875       14.2180752330        6.3149309917
  H         4.5792447073        4.9458279189       -2.9420060654
  C         6.9543669651        7.6923793182        8.9187224029
  H         7.4564801097        1.2894559624       15.3547203621
  H         7.4654719239       13.7497669314       15.2246458892
  C         9.0893259049        7.6003597289        6.4512661338
  O         8.9365416267        6.5970771240        4.0060465713
  O        11.2445254233        8.1969667930        8.4273133767
      10
 i =      930, time =       35.619, E =       -33.7343468014
  N         5.5008344062        7.3416283224        6.5737165386
  H         0.9859239994        0.2326855241        7.7414059144
  H         1.8228721056       14.2172649692        6.3046942077
  H         4.5702535563        4.9393200692       -2.9664964289
  C         6.9526100736        7.6931700778        8.9255164082
  H         7.4574618392        1.2740573754       15.3728409269
  H         7.4658334856       13.7646510721       15.2426668805
  C         9.0906724587        7.6012038537        6.4509383550
  O         8.9374774427        6.5944325343        3.9997189851
  O        11.2497274152        8.1990316886        8.4316050757
      10
 i =      931, time =       35.657, E =       -33.7686466854
  N         5.4967002442        7.3411704750        6.5719130560
  H         0.9683375943        0.2307183745        7.7539419002
  H         1.8179767269       14.2163623438        6.2943839136
  H         4.5613470359        4.9327542453       -2.9909797711
  C         6.9508552747        7.6939607107        8.9323172068
  H         7.4583489112        1.2587561544       15.3910084627
  H         7.4661218303       13.7795299690       15.2606632986
  C         9.0920251185        7.6020482485        6.4506098921
  O         8.9384265034        6.5917933287        3.9933782645
  O        11.2549384642        8.2011014973        8.4358987407
      10
 i =      932, time =       35.696, E =       -33.7665071204
  N         5.4925638568        7.3407107285        6.5701053921
  H         0.9507615696        0.2288496785        7.7665306674
  H         1.8130604048       14.2153634545        6.2840283997
  H         4.5525214333        4.9261541516       -3.0155327672
  C         6.9490996265        7.6947529160        8.9391268654
  H         7.4591474823        1.2435402632       15.4091729407
  H         7.4663313175       13.7944556533       15.2785835282
  C         9.0933778791        7.6028954195        6.4502783491
  O         8.9393881824        6.5891680014        3.9870264888
  O        11.2601526776        8.2031713823        8.4401946319
      10
 i =      933, time =       35.734, E =       -33.7478157411
  N         5.4884211072        7.3402516860        6.5682964101
  H         0.9331683471        0.2270610217        7.7791564697
  H         1.8081764528       14.2142680558        6.2736413587
  H         4.5437624532        4.9195460692       -3.0401711263
  C         6.9473423667        7.6955473881        8.9459440465
  H         7.4598641658        1.2283523273       15.4272833770
  H         7.4664515792       13.8094203338       15.2964126407
  C         9.0947293479        7.6037458573        6.4499478612
  O         8.9403607176        6.5865535203        3.9806657020
  O        11.2653713033        8.2052446582        8.4444938474
      10
 i =      934, time =       35.772, E =       -33.7344164496
  N         5.4842761641        7.3397887660        6.5664823998
  H         0.9154708216        0.2253954338        7.7918775089
  H         1.8033602196       14.2130934878        6.2632308724
  H         4.5350456618        4.9129486197       -3.0648324761
  C         6.9455865405        7.6963418955        8.9527673957
  H         7.4604999421        1.2131258646       15.4453102917
  H         7.4664761970       13.8243923526       15.3141855307
  C         9.0960831223        7.6045989795        6.4496150908
  O         8.9413513334        6.5839469331        3.9743050771
  O        11.2705985953        8.2073167890        8.4488023754
      10
 i =      935, time =       35.811, E =       -33.7012708378
  N         5.4801238028        7.3393263875        6.5646685470
  H         0.8977013189        0.2237973236        7.8045842016
  H         1.7986089961       14.2118257816        6.2527378590
  H         4.5263410709        4.9063785928       -3.0894332131
  C         6.9438295598        7.6971350971        8.9595982790
  H         7.4610479028        1.1978756268       15.4632659096
  H         7.4664103717       13.8393362417       15.3319640357
  C         9.0974369050        7.6054529061        6.4492834762
  O         8.9423514514        6.5813518139        3.9679430142
  O        11.2758326642        8.2093875669        8.4531195278
      10
 i =      936, time =       35.849, E =       -33.6821829134
  N         5.4759657184        7.3388636243        6.5628525553
  H         0.8797467066        0.2223545272        7.8174199114
  H         1.7939015630       14.2104792778        6.2421478645
  H         4.5176220387        4.8998575921       -3.1139450553
  C         6.9420720546        7.6979298056        8.9664325290
  H         7.4614995629        1.1826047230       15.4812005335
  H         7.4662699678       13.8541780639       15.3498016064
  C         9.0987936564        7.6063097278        6.4489492465
  O         8.9433649058        6.5787689032        3.9615858057
  O        11.2810766571        8.2114554190        8.4574478426
      10
 i =      937, time =       35.887, E =       -33.6833531260
  N         5.4718079676        7.3383992361        6.5610329630
  H         0.8616359990        0.2210092448        7.8303631062
  H         1.7892824543       14.2090272837        6.2313953771
  H         4.5088583112        4.8933992476       -3.1384153519
  C         6.9403164558        7.6987248133        8.9732727292
  H         7.4618527814        1.1673340380       15.4991747746
  H         7.4660627759       13.8688945339       15.3677289046
  C         9.1001483178        7.6071701931        6.4486135663
  O         8.9443904689        6.5761876996        3.9552319213
  O        11.2863352252        8.2135234344        8.4617921758
      10
 i =      938, time =       35.925, E =       -33.6772225447
  N         5.4676426003        7.3379336406        6.5592096326
  H         0.8434392446        0.2197418610        7.8434309723
  H         1.7847486311       14.2074882458        6.2205096627
  H         4.5000235419        4.8870081940       -3.1629198036
  C         6.9385607782        7.6995190206        8.9801194293
  H         7.4621176475        1.1521482687       15.5172343642
  H         7.4657701985       13.8834878636       15.3857323483
  C         9.1015023054        7.6080330354        6.4482769567
  O         8.9454332532        6.5736150961        3.9488850974
  O        11.2916023151        8.2155871844        8.4661469559
      10
 i =      939, time =       35.964, E =       -33.6663651679
  N         5.4634750505        7.3374668060        6.5573847773
  H         0.8252023279        0.2186187093        7.8567326618
  H         1.7803310006       14.2058262479        6.2094315124
  H         4.4911060746        4.8806915944       -3.1875030439
  C         6.9368045615        7.7003146702        8.9869721180
  H         7.4623097176        1.1370754667       15.5353847613
  H         7.4653663324       13.8979399929       15.4037457396
  C         9.1028580701        7.6088974769        6.4479377472
  O         8.9464835762        6.5710449006        3.9425432844
  O        11.2968753333        8.2176463976        8.4705209002
      10
 i =      940, time =       36.002, E =       -33.6201748170
  N         5.4593031897        7.3370010167        6.5555578420
  H         0.8070472613        0.2175867163        7.8701666949
  H         1.7760269496       14.2040520870        6.1981652949
  H         4.4820997420        4.8744515300       -3.2121323611
  C         6.9350500400        7.7011115593        8.9938280703
  H         7.4624294492        1.1221348664       15.5535888363
  H         7.4648571051       13.9123251907       15.4216973127
  C         9.1042169290        7.6097644558        6.4475961050
  O         8.9475450717        6.5684789665        3.9362084473
  O        11.3021604400        8.2197020590        8.4749109990
      10
 i =      941, time =       36.040, E =       -33.5761387574
  N         5.4551258121        7.3365328147        6.5537293490
  H         0.7889140010        0.2166806791        7.8837797328
  H         1.7718338155       14.2021892680        6.1867458587
  H         4.4730034586        4.8682797004       -3.2367212656
  C         6.9332955208        7.7019097999        9.0006874162
  H         7.4624591264        1.1073554513       15.5717791716
  H         7.4642729745       13.9266719858       15.4395540845
  C         9.1055790456        7.6106312886        6.4472543746
  O         8.9486171495        6.5659181633        3.9298807130
  O        11.3074585598        8.2217514267        8.4793168898
      10
 i =      942, time =       36.079, E =       -33.5410084916
  N         5.4509448289        7.3360639224        6.5518975685
  H         0.7707293506        0.2158958106        7.8975409926
  H         1.7677858657       14.2002115538        6.1751529690
  H         4.4638382047        4.8621692651       -3.2612227110
  C         6.9315415492        7.7027108545        9.0075522699
  H         7.4623907345        1.0926718911       15.5898908159
  H         7.4636248250       13.9410058760       15.4573306440
  C         9.1069458159        7.6114970364        6.4469054165
  O         8.9496976196        6.5633543714        3.9235623276
  O        11.3127619863        8.2237929161        8.4837411250
      10
 i =      943, time =       36.117, E =       -33.5261471234
  N         5.4467608771        7.3355908507        6.5500619685
  H         0.7524817427        0.2151918053        7.9113272779
  H         1.7638416233       14.1981444672        6.1634817946
  H         4.4546356787        4.8561122515       -3.2856636538
  C         6.9297849130        7.7035143078        9.0144208193
  H         7.4622394457        1.0780454576       15.6079121913
  H         7.4628858501       13.9553903221       15.4750679150
  C         9.1083153676        7.6123642051        6.4465575642
  O         8.9507903831        6.5607863685        3.9172405764
  O        11.3180731846        8.2258274069        8.4881867223
      10
 i =      944, time =       36.155, E =       -33.5310744837
  N         5.4425696954        7.3351167912        6.5482232007
  H         0.7340951388        0.2146185531        7.9251611430
  H         1.7600168933       14.1959562570        6.1517496645
  H         4.4454238298        4.8500914460       -3.3101150443
  C         6.9280275649        7.7043195333        9.0212963075
  H         7.4620211818        1.0634437264       15.6258919560
  H         7.4620294908       13.9697609920       15.4928085675
  C         9.1096857781        7.6132288004        6.4462039110
  O         8.9518947595        6.5582223161        3.9109231800
  O        11.3233997469        8.2278578292        8.4926459465
      10
 i =      945, time =       36.194, E =       -33.5095589815
  N         5.4383743075        7.3346391733        6.5463817000
  H         0.7155827268        0.2141562740        7.9389897695
  H         1.7563224075       14.1936394079        6.1399832387
  H         4.4362363370        4.8440890258       -3.3346421296
  C         6.9262715714        7.7051279316        9.0281774755
  H         7.4617222214        1.0488111731       15.6438935570
  H         7.4610701285       13.9841092911       15.5106079484
  C         9.1110551426        7.6140937153        6.4458433069
  O         8.9530138476        6.5556529938        3.9046039441
  O        11.3287307386        8.2298786424        8.4971225390
      10
 i =      946, time =       36.232, E =       -33.4683754048
  N         5.4341740633        7.3341621317        6.5445370175
  H         0.6970074578        0.2137721217        7.9527853367
  H         1.7527387084       14.1912228375        6.1282369915
  H         4.4271038077        4.8380855150       -3.3592384306
  C         6.9245169313        7.7059383503        9.0350621281
  H         7.4613128426        1.0341786670       15.6619585038
  H         7.4600408883       13.9983940846       15.5284996767
  C         9.1124211738        7.6149601737        6.4454833452
  O         8.9541410105        6.5530791275        3.8982773580
  O        11.3340703374        8.2318905321        8.5016053842
      10
 i =      947, time =       36.270, E =       -33.4357058242
  N         5.4299691892        7.3336823980        6.5426894349
  H         0.6783925826        0.2135046745        7.9666531242
  H         1.7492881536       14.1886877319        6.1164835664
  H         4.4180401727        4.8320568524       -3.3838277673
  C         6.9227634421        7.7067481252        9.0419521417
  H         7.4607966416        1.0195623571       15.6801019727
  H         7.4589469416       14.0125219019       15.5464531124
  C         9.1137891141        7.6158273596        6.4451204774
  O         8.9552807179        6.5504937970        3.8919483719
  O        11.3394046090        8.2338941505        8.5061064494
      10
 i =      948, time =       36.308, E =       -33.3860017130
  N         5.4257591673        7.3332032758        6.5408368227
  H         0.6598154723        0.2133391149        7.9805897740
  H         1.7459611892       14.1860357654        6.1047329953
  H         4.4090561732        4.8259845490       -3.4083395303
  C         6.9210095631        7.7075589136        9.0488478046
  H         7.4602066690        1.0050045736       15.6983164360
  H         7.4577658237       14.0265269675       15.5643957714
  C         9.1151595742        7.6166969564        6.4447597819
  O         8.9564315623        6.5479008444        3.8856127505
  O        11.3447407761        8.2358886254        8.5106116073
      10
 i =      949, time =       36.347, E =       -33.3190588850
  N         5.4215436587        7.3327232341        6.5389833175
  H         0.6413076188        0.2132642355        7.9946007216
  H         1.7427410281       14.1832700891        6.0929774568
  H         4.4001573752        4.8198524762       -3.4327676597
  C         6.9192550018        7.7083722521        9.0557454113
  H         7.4595543672        0.9905701546       15.7165551723
  H         7.4564888468       14.0403311242       15.5822673099
  C         9.1165305638        7.6175696882        6.4444004435
  O         8.9575934253        6.5452987268        3.8792639857
  O        11.3500702188        8.2378750861        8.5151235862
      10
 i =      950, time =       36.385, E =       -33.2800096718
  N         5.4173199922        7.3322416956        6.5371235914
  H         0.6227955843        0.2133063936        8.0087773040
  H         1.7396425659       14.1803734196        6.0811324638
  H         4.3913312368        4.8136433629       -3.4571734631
  C         6.9175032970        7.7091865739        9.0626527100
  H         7.4588083190        0.9762956893       15.7347447704
  H         7.4551388493       14.0539927486       15.6000656535
  C         9.1179054945        7.6184441609        6.4440391567
  O         8.9587665814        6.5426899422        3.8729010892
  O        11.3553972057        8.2398528069        8.5196363606
      10
 i =      951, time =       36.423, E =       -33.2302277423
  N         5.4130924630        7.3317587891        6.5352564517
  H         0.6042241314        0.2134385412        8.0231007604
  H         1.7366485056       14.1773669855        6.0691809047
  H         4.3825531547        4.8073486895       -3.4816335664
  C         6.9157513235        7.7100027758        9.0695663020
  H         7.4579483763        0.9622111576       15.7528460215
  H         7.4537168308       14.0675507171       15.6178042933
  C         9.1192798410        7.6193173184        6.4436773086
  O         8.9599514301        6.5400653397        3.8665235952
  O        11.3607163212        8.2418219977        8.5241496094
      10
 i =      952, time =       36.462, E =       -33.1919197325
  N         5.4088621685        7.3312748213        6.5333892896
  H         0.5855554924        0.2136417009        8.0375185850
  H         1.7337535219       14.1742543546        6.0571084678
  H         4.3737944798        4.8009673875       -3.5061724517
  C         6.9139969882        7.7108208515        9.0764861315
  H         7.4570005832        0.9483026261       15.7708825676
  H         7.4521896097       14.0810058643       15.6355004118
  C         9.1206529634        7.6201958566        6.4433170585
  O         8.9611469263        6.5374309701        3.8601329116
  O        11.3660291440        8.2437822215        8.5286616295
      10
 i =      953, time =       36.500, E =       -33.1697241501
  N         5.4046273649        7.3307907400        6.5315182583
  H         0.5667449726        0.2139498512        8.0520373419
  H         1.7309619077       14.1710166824        6.0448812113
  H         4.3650232381        4.7944952161       -3.5307354635
  C         6.9122414878        7.7116395809        9.0834093107
  H         7.4559799180        0.9345115954       15.7889020520
  H         7.4505626424       14.0944664976       15.6532174229
  C         9.1220274521        7.6210752483        6.4429481749
  O         8.9623502774        6.5347818469        3.8537257298
  O        11.3713388568        8.2457331451        8.5331740149
      10
 i =      954, time =       36.538, E =       -33.1449425125
  N         5.4003874248        7.3303045781        6.5296438815
  H         0.5478352825        0.2143585158        8.0665956408
  H         1.7282408773       14.1676656211        6.0325241025
  H         4.3562091683        4.7879334512       -3.5552385229
  C         6.9104856762        7.7124594007        9.0903384627
  H         7.4548606158        0.9208138395       15.8069471786
  H         7.4488847678       14.1078570851       15.6710118338
  C         9.1233999533        7.6219551194        6.4425785357
  O         8.9635605441        6.5321171500        3.8473067743
  O        11.3766464437        8.2476763548        8.5376819776
      10
 i =      955, time =       36.577, E =       -33.1468628749
  N         5.3961433090        7.3298176107        6.5277678004
  H         0.5289032441        0.2148461299        8.0811345241
  H         1.7255720065       14.1642096951        6.0200625999
  H         4.3473328036        4.7812987127       -3.5796515234
  C         6.9087311998        7.7132792991        9.0972721190
  H         7.4536485248        0.9071756873       15.8250659078
  H         7.4471564318       14.1212707476       15.6888851681
  C         9.1247775249        7.6228383446        6.4422072916
  O         8.9647792853        6.5294387681        3.8408813436
  O        11.3819481325        8.2496132919        8.5421830971
      10
 i =      956, time =       36.615, E =       -33.1382617768
  N         5.3918946051        7.3293285568        6.5258883321
  H         0.5099814394        0.2154254454        8.0956819440
  H         1.7229622904       14.1606513638        6.0075246043
  H         4.3383808382        4.7746100189       -3.6040187931
  C         6.9069755228        7.7141002369        9.1042148545
  H         7.4523879507        0.8935503275       15.8432904624
  H         7.4453209838       14.1346040330       15.7067741851
  C         9.1261591910        7.6237238518        6.4418285437
  O         8.9660059811        6.5267455658        3.8344479092
  O        11.3872411007        8.2515391864        8.5466767187
      10
 i =      957, time =       36.653, E =       -33.1183628113
  N         5.3876427770        7.3288392474        6.5240057762
  H         0.4911006769        0.2160912770        8.1102403422
  H         1.7203983672       14.1570115585        5.9949720667
  H         4.3293406656        4.7678834498       -3.6284147284
  C         6.9052179445        7.7149215314        9.1111613220
  H         7.4510585406        0.8799578014       15.8615873180
  H         7.4433813741       14.1478418448       15.7246417596
  C         9.1275404010        7.6246098579        6.4414472931
  O         8.9672368853        6.5240350029        3.8280050744
  O        11.3925290824        8.2534545977        8.5511644114
      10
 i =      958, time =       36.691, E =       -33.1073511394
  N         5.3833880830        7.3283483487        6.5221212850
  H         0.4722774256        0.2168212432        8.1247760324
  H         1.7178710324       14.1532984281        5.9824287143
  H         4.3202110036        4.7611408698       -3.6528890173
  C         6.9034636690        7.7157445941        9.1181152879
  H         7.4496172747        0.8663675174       15.8798791451
  H         7.4413860070       14.1609396700       15.7424574893
  C         9.1289232182        7.6254967374        6.4410603204
  O         8.9684741515        6.5213099513        3.8215618803
  O        11.3978102636        8.2553605371        8.5556445663
      10
 i =      959, time =       36.730, E =       -33.1074584115
  N         5.3791329808        7.3278550716        6.5202327502
  H         0.4534416426        0.2176383431        8.1393552938
  H         1.7153709728       14.1495157963        5.9699008948
  H         4.3110039170        4.7544070239       -3.6774200445
  C         6.9017064039        7.7165696904        9.1250764178
  H         7.4481142341        0.8529283948       15.8981344855
  H         7.4393229060       14.1738420556       15.7601602875
  C         9.1303074008        7.6263856681        6.4406665151
  O         8.9697178024        6.5185709498        3.8151229548
  O        11.4030899269        8.2572605268        8.5601162179
      10
 i =      960, time =       36.768, E =       -33.0738775595
  N         5.3748701902        7.3273598840        6.5183374027
  H         0.4345152319        0.2185573328        8.1540550410
  H         1.7128823845       14.1456731372        5.9573986596
  H         4.3017422132        4.7477022029       -3.7019277418
  C         6.8999494343        7.7173952421        9.1320459838
  H         7.4465771522        0.8395961727       15.9163179460
  H         7.4371988385       14.1865728915       15.7777553808
  C         9.1316904801        7.6272755411        6.4402739700
  O         8.9709659628        6.5158214102        3.8086858519
  O        11.4083749789        8.2591527997        8.5645787181
      10
 i =      961, time =       36.806, E =       -33.0675729623
  N         5.3706052186        7.3268636021        6.5164403398
  H         0.4154968655        0.2195475225        8.1688620793
  H         1.7103942810       14.1417798595        5.9449112873
  H         4.2924566042        4.7410454060       -3.7263519722
  C         6.8981922640        7.7182213356        9.1390220539
  H         7.4449415401        0.8265085449       15.9344297994
  H         7.4350697995       14.1990389720       15.7953397873
  C         9.1330762496        7.6281655684        6.4398805065
  O         8.9722215000        6.5130559526        3.8022502234
  O        11.4136657962        8.2610419161        8.5690333038
      10
 i =      962, time =       36.845, E =       -33.0688436174
  N         5.3663381908        7.3263671358        6.5145369678
  H         0.3963935261        0.2206033606        8.1837908475
  H         1.7078938633       14.1378583301        5.9324043340
  H         4.2831803274        4.7344532705       -3.7507052646
  C         6.8964332144        7.7190478956        9.1460024633
  H         7.4432136606        0.8135807657       15.9525450638
  H         7.4328872531       14.2113522203       15.8129815016
  C         9.1344650917        7.6290562534        6.4394841062
  O         8.9734832323        6.5102776396        3.7958257251
  O        11.4189616016        8.2629241161        8.5734786299
      10
 i =      963, time =       36.883, E =       -33.0779972500
  N         5.3620698556        7.3258685765        6.5126297515
  H         0.3772362169        0.2217294821        8.1988443456
  H         1.7053727301       14.1339345088        5.9198328436
  H         4.2739437505        4.7279332042       -3.7750549526
  C         6.8946744180        7.7198756232        9.1529884406
  H         7.4414326178        0.8009415469       15.9707531869
  H         7.4306120341       14.2234877573       15.8306793027
  C         9.1358537785        7.6299465054        6.4390868669
  O         8.9747488390        6.5074873854        3.7894050026
  O        11.4242615173        8.2648027248        8.5779185327
      10
 i =      964, time =       36.921, E =       -33.0874773800
  N         5.3577961186        7.3253702545        6.5107180302
  H         0.3581004610        0.2229027467        8.2139410845
  H         1.7028309565       14.1300230721        5.9071588581
  H         4.2647692354        4.7214886859       -3.7994705629
  C         6.8929166789        7.7207042386        9.1599826543
  H         7.4395623580        0.7884516102       15.9890148089
  H         7.4283419734       14.2355232041       15.8484656807
  C         9.1372430563        7.6308361082        6.4386858791
  O         8.9760207239        6.5046826156        3.7829883979
  O        11.4295726676        8.2666747087        8.5823526463
      10
 i =      965, time =       36.960, E =       -33.0876158919
  N         5.3535222748        7.3248706391        6.5088066513
  H         0.3390235335        0.2241161818        8.2290229031
  H         1.7002689876       14.1261308563        5.8943588150
  H         4.2556710490        4.7151188473       -3.8239598016
  C         6.8911592589        7.7215332333        9.1669838479
  H         7.4376608713        0.7761661984       16.0073533885
  H         7.4260771568       14.2474140736       15.8662758586
  C         9.1386334585        7.6317253335        6.4382804545
  O         8.9772920077        6.5018691826        3.7765769820
  O        11.4349007005        8.2685468350        8.5867848579
      10
 i =      966, time =       36.998, E =       -33.0944218543
  N         5.3492458015        7.3243709480        6.5068877028
  H         0.3199791933        0.2253887061        8.2440938727
  H         1.6976802840       14.1222652180        5.8814293338
  H         4.2466520397        4.7088171826       -3.8484600231
  C         6.8894036084        7.7223635615        9.1739901261
  H         7.4357517191        0.7639468787       16.0257634032
  H         7.4237712079       14.2592471039       15.8840241456
  C         9.1400229610        7.6326144400        6.4378749721
  O         8.9785654778        6.4990479422        3.7701735737
  O        11.4402449655        8.2704155650        8.5912159483
      10
 i =      967, time =       37.036, E =       -33.0881574977
  N         5.3449679463        7.3238705038        6.5049681062
  H         0.3009306830        0.2267181552        8.2591378374
  H         1.6950536805       14.1184371206        5.8683919812
  H         4.2377032868        4.7025709757       -3.8728921649
  C         6.8876471800        7.7231963996        9.1810002571
  H         7.4337162889        0.7518988169       16.0441360123
  H         7.4214841532       14.2710224091       15.9017149684
  C         9.1414154105        7.6335006715        6.4374659849
  O         8.9798411130        6.4962206466        3.7637742977
  O        11.4456030921        8.2722816380        8.5956456175
      10
 i =      968, time =       37.074, E =       -33.0784683332
  N         5.3406874408        7.3233675949        6.5030430517
  H         0.2818387061        0.2280860687        8.2741386055
  H         1.6923806214       14.1146573268        5.8552890656
  H         4.2288091149        4.6963681899       -3.8972365449
  C         6.8858929309        7.7240317936        9.1880134873
  H         7.4316304885        0.7398796206       16.0624425142
  H         7.4191643412       14.2827159393       15.9193056094
  C         9.1428092136        7.6343849649        6.4370580544
  O         8.9811189058        6.4933871333        3.7573773459
  O        11.4509798825        8.2741458890        8.6000796549
      10
 i =      969, time =       37.113, E =       -33.0736670531
  N         5.3364076444        7.3228632145        6.5011185505
  H         0.2626514813        0.2294904147        8.2891483893
  H         1.6896557169       14.1109362006        5.8421704690
  H         4.2199483893        4.6901929445       -3.9215480996
  C         6.8841401266        7.7248691719        9.1950292757
  H         7.4295604843        0.7279780124       16.0807225712
  H         7.4168452206       14.2942923215       15.9367943353
  C         9.1442030897        7.6352670362        6.4366501731
  O         8.9824023999        6.4905513161        3.7509761542
  O        11.4563734990        8.2760090701        8.6045196844
      10
 i =      970, time =       37.151, E =       -33.0978579712
  N         5.3321234424        7.3223564429        6.4991888732
  H         0.2433598867        0.2309284845        8.3042328519
  H         1.6868753825       14.1072834293        5.8290768574
  H         4.2110897974        4.6840204367       -3.9459047835
  C         6.8823878354        7.7257088672        9.2020496868
  H         7.4274434516        0.7161424004       16.0989282548
  H         7.4146326201       14.3057149779       15.9543010118
  C         9.1455996312        7.6361465042        6.4362398347
  O         8.9836817793        6.4877105997        3.7445739125
  O        11.4617796925        8.2778678686        8.6089672112
      10
 i =      971, time =       37.189, E =       -33.1071566130
  N         5.3278385042        7.3218499935        6.4972589484
  H         0.2240206995        0.2323832545        8.3194056335
  H         1.6840362724       14.1037055995        5.8160308973
  H         4.2021967143        4.6778244666       -3.9703423749
  C         6.8806359187        7.7265507050        9.2090745137
  H         7.4253612261        0.7044925969       16.1171811887
  H         7.4123692861       14.3169599146       15.9718196237
  C         9.1469976672        7.6370274554        6.4358301990
  O         8.9849601986        6.4848723377        3.7381673042
  O        11.4671976939        8.2797311568        8.6134233764
      10
 i =      972, time =       37.228, E =       -33.1220347757
  N         5.3235507140        7.3213421664        6.4953237226
  H         0.2047026453        0.2338450026        8.3346669732
  H         1.6811367318       14.1002031644        5.8030348839
  H         4.1932369363        4.6715801833       -3.9948178051
  C         6.8788824036        7.7273943801        9.2160999173
  H         7.4232148175        0.6929514783       16.1355335694
  H         7.4100988454       14.3279548248       15.9894038031
  C         9.1483981114        7.6379082972        6.4354182812
  O         8.9862297034        6.4820277641        3.7317519433
  O        11.4726275430        8.2815923756        8.6178924606
      10
 i =      973, time =       37.266, E =       -33.1301715325
  N         5.3192640079        7.3208340625        6.4933888046
  H         0.1854333821        0.2353246354        8.3500328143
  H         1.6781794258       14.0967711787        5.7900692082
  H         4.1841945610        4.6652743219       -4.0192492457
  C         6.8771278077        7.7282404158        9.2231318328
  H         7.4210272900        0.6816464798       16.1539669597
  H         7.4079026704       14.3386230009       16.0070882750
  C         9.1498037686        7.6387895258        6.4350087759
  O         8.9875011871        6.4791837111        3.7253305172
  O        11.4780676288        8.2834586606        8.6223737362
      10
 i =      974, time =       37.304, E =       -33.1280446482
  N         5.3149742436        7.3203224056        6.4914481664
  H         0.1662027386        0.2368225330        8.3654729674
  H         1.6751653334       14.0934052035        5.7770989662
  H         4.1750602882        4.6588984835       -4.0435910500
  C         6.8753733522        7.7290878273        9.2301660315
  H         7.4189685649        0.6705790144       16.1725005202
  H         7.4057341197       14.3490840401       16.0247355308
  C         9.1512105183        7.6396720368        6.4346007323
  O         8.9887673451        6.4763416664        3.7188967693
  O        11.4835114048        8.2853206471        8.6268670575
      10
 i =      975, time =       37.343, E =       -33.1284433470
  N         5.3106832012        7.3198101290        6.4895082622
  H         0.1469811267        0.2383241598        8.3809155818
  H         1.6720865410       14.0901059266        5.7640887594
  H         4.1658259931        4.6524317318       -4.0678653049
  C         6.8736207296        7.7299365590        9.2372022835
  H         7.4168458365        0.6598602153       16.1910260002
  H         7.4037092932       14.3592277397       16.0423286828
  C         9.1526179786        7.6405585533        6.4341950049
  O         8.9900418363        6.4734973734        3.7124480517
  O        11.4889586975        8.2871875427        8.6313741279
      10
 i =      976, time =       37.381, E =       -33.1259623851
  N         5.3063888083        7.3192944644        6.4875632855
  H         0.1277164314        0.2398229991        8.3963125389
  H         1.6689351353       14.0868729610        5.7510073390
  H         4.1564992728        4.6458591595       -4.0921463256
  C         6.8718693639        7.7307876749        9.2442453235
  H         7.4147203034        0.6493658153       16.2095420698
  H         7.4016385527       14.3691818036       16.0598368235
  C         9.1540262113        7.6414466199        6.4337856509
  O         8.9913070303        6.4706583030        3.7059920138
  O        11.4944021408        8.2890541593        8.6358924157
      10
 i =      977, time =       37.419, E =       -33.1243956915
  N         5.3020917532        7.3187774918        6.4856177034
  H         0.1083613948        0.2413168070        8.4116448102
  H         1.6657147784       14.0836975046        5.7378322302
  H         4.1471103812        4.6391878553       -4.1164985624
  C         6.8701176533        7.7316419791        9.2512944215
  H         7.4126201830        0.6391970521       16.2280281330
  H         7.3996069145       14.3787890127       16.0772239687
  C         9.1554306875        7.6423353109        6.4333756587
  O         8.9925723072        6.4678246438        3.6995229424
  O        11.4998466790        8.2909282586        8.6404228790
      10
 i =      978, time =       37.457, E =       -33.1332362481
  N         5.2977876465        7.3182577093        6.4836658342
  H         0.0889205530        0.2427987231        8.4269163744
  H         1.6624326543       14.0805695618        5.7245606820
  H         4.1376927374        4.6324253652       -4.1409140406
  C         6.8683660765        7.7324989520        9.2583480560
  H         7.4105886387        0.6292634376       16.2464188860
  H         7.3977556583       14.3883339044       16.0945391049
  C         9.1568381556        7.6432276391        6.4329652209
  O         8.9938323467        6.4649972602        3.6930398761
  O        11.5052865743        8.2928032211        8.6449669906
      10
 i =      979, time =       37.496, E =       -33.1252141116
  N         5.2934825213        7.3177367072        6.4817130008
  H         0.0694431998        0.2442630346        8.4421610243
  H         1.6590897589       14.0774867468        5.7112142830
  H         4.1282750354        4.6255751167       -4.1653181974
  C         6.8666157552        7.7333585420        9.2654099727
  H         7.4087017262        0.6196207338       16.2648606493
  H         7.3959065703       14.3975427926       16.1117662626
  C         9.1582451206        7.6441198461        6.4325510741
  O         8.9950886371        6.4621825773        3.6865489841
  O        11.5107202291        8.2946838791        8.6495242191
      10
 i =      980, time =       37.534, E =       -33.1180845604
  N         5.2891722154        7.3172149000        6.4797555464
  H         0.0499835541        0.2457089614        8.4574419447
  H         1.6556913215       14.0744458328        5.6978246718
  H         4.1188864404        4.6186563345       -4.1896438672
  C         6.8648645259        7.7342199331        9.2724769910
  H         7.4067088168        0.6100211110       16.2833329941
  H         7.3941019878       14.4066750379       16.1291260041
  C         9.1596514585        7.6450116108        6.4321354935
  O         8.9963428687        6.4593739775        3.6800516733
  O        11.5161461356        8.2965678412        8.6540884436
      10
 i =      981, time =       37.572, E =       -33.1211161751
  N         5.2848583732        7.3166902209        6.4777945319
  H         0.0305813086        0.2471352174        8.4728218272
  H         1.6522555984       14.0714341182        5.6844255852
  H         4.1095526724        4.6116951542       -4.2138876744
  C         6.8631146485        7.7350825564        9.2795515062
  H         7.4048223162        0.6008086662       16.3019907329
  H         7.3922882904       14.4156284439       16.1464899313
  C         9.1610624648        7.6459042646        6.4317175748
  O         8.9975924379        6.4565765389        3.6735481938
  O        11.5215654937        8.2984588821        8.6586634479
      10
 i =      982, time =       37.611, E =       -33.0990946946
  N         5.2805397991        7.3161651053        6.4758288032
  H         0.0112456831        0.2485313562        8.4883138203
  H         1.6487991405       14.0684400571        5.6710537192
  H         4.1002896535        4.6047147862       -4.2381101598
  C         6.8613643124        7.7359448072        9.2866294794
  H         7.4030399786        0.5916398228       16.3206666708
  H         7.3907071213       14.4245361444       16.1639102042
  C         9.1624714435        7.6467956979        6.4312966910
  O         8.9988353183        6.4537910632        3.6670425473
  O        11.5269757390        8.3003569050        8.6632494286
      10
 i =      983, time =       37.649, E =       -33.0861469770
  N         5.2762187627        7.3156377137        6.4738600112
  H        -0.0080570133        0.2498867896        8.5038884971
  H         1.6453311117       14.0654561749        5.6577348664
  H         4.0911050860        4.5977413833       -4.2623891058
  C         6.8596117605        7.7368071485        9.2937119664
  H         7.4013561309        0.5826888034       16.3394454588
  H         7.3891897759       14.4331581246       16.1812874849
  C         9.1638804727        7.6476867683        6.4308738505
  O         9.0000710914        6.4510222063        3.6605343793
  O        11.5323740458        8.3022618766        8.6678408807
      10
 i =      984, time =       37.687, E =       -33.0821615060
  N         5.2718937375        7.3151088347        6.4718886729
  H        -0.0273926812        0.2512006321        8.5195139240
  H         1.6418577375       14.0624746236        5.6444741552
  H         4.0819958221        4.5908039810       -4.2867540280
  C         6.8578608551        7.7376712500        9.3007993236
  H         7.3996114224        0.5738148225       16.3582713680
  H         7.3876622465       14.4416895836       16.1986147454
  C         9.1652932668        7.6485782178        6.4304510579
  O         9.0012972261        6.4482647316        3.6540284870
  O        11.5377671977        8.3041765554        8.6724404143
      10
 i =      985, time =       37.726, E =       -33.0727774677
  N         5.2675642259        7.3145779201        6.4699178718
  H        -0.0468141534        0.2524723621        8.5351472731
  H         1.6383852253       14.0594878384        5.6312586861
  H         4.0729408668        4.5839183278       -4.3111512204
  C         6.8561093213        7.7385367489        9.3078926087
  H         7.3979087199        0.5651969452       16.3769979280
  H         7.3862357400       14.4499738671       16.2158577657
  C         9.1667062472        7.6494711763        6.4300279752
  O         9.0025161484        6.4455187139        3.6475225907
  O        11.5431476623        8.3061028460        8.6770433464
      10
 i =      986, time =       37.764, E =       -33.0382746575
  N         5.2632316561        7.3140454647        6.4679481376
  H        -0.0663208079        0.2536959949        8.5507353605
  H         1.6349235224       14.0564870621        5.6180582539
  H         4.0639114771        4.5770944046       -4.3354993817
  C         6.8543571937        7.7394025901        9.3149913799
  H         7.3964229569        0.5567713366       16.3957305742
  H         7.3849735852       14.4580200518       16.2328860549
  C         9.1681212935        7.6503679772        6.4296036852
  O         9.0037275092        6.4427827042        3.6410169534
  O        11.5485221720        8.3080372373        8.6816452040
      10
 i =      987, time =       37.802, E =       -33.0169754587
  N         5.2588958735        7.3135111426        6.4659735154
  H        -0.0858672844        0.2548659049        8.5662477973
  H         1.6314872288       14.0534641161        5.6048273147
  H         4.0548783198        4.5703431888       -4.3597609758
  C         6.8526052738        7.7402688220        9.3220936304
  H         7.3949183994        0.5485424876       16.4143910123
  H         7.3838950011       14.4657687311       16.2499312050
  C         9.1695397244        7.6512670324        6.4291780750
  O         9.0049331433        6.4400567640        3.6345160186
  O        11.5538894025        8.3099816667        8.6862461290
      10
 i =      988, time =       37.840, E =       -33.0096900526
  N         5.2545571938        7.3129744130        6.4639995298
  H        -0.1053991614        0.2559820222        8.5817018084
  H         1.6280910130       14.0504107056        5.5915209104
  H         4.0458075146        4.5636672171       -4.3839722910
  C         6.8508543763        7.7411363506        9.3292009705
  H         7.3934777847        0.5407188692       16.4332179421
  H         7.3826915931       14.4731983812       16.2668614095
  C         9.1709591970        7.6521685542        6.4287491344
  O         9.0061314923        6.4373397216        3.6280194462
  O        11.5592577346        8.3119347352        8.6908422654
      10
 i =      989, time =       37.879, E =       -32.9830340432
  N         5.2502142238        7.3124364591        6.4620244505
  H        -0.1248774211        0.2570450020        8.5971472451
  H         1.6247455127       14.0473172287        5.5781171450
  H         4.0366695784        4.5570576813       -4.4082108633
  C         6.8491042927        7.7420053199        9.3363125485
  H         7.3920116066        0.5330285545       16.4520478570
  H         7.3816627900       14.4804033715       16.2838787055
  C         9.1723780831        7.6530731962        6.4283194298
  O         9.0073282742        6.4346352938        3.6215254488
  O        11.5646209107        8.3138994709        8.6954326097
      10
 i =      990, time =       37.917, E =       -32.9743160726
  N         5.2458709275        7.3118972049        6.4600531857
  H        -0.1442954090        0.2580489455        8.6126294516
  H         1.6214625587       14.0441723653        5.5646172539
  H         4.0274486472        4.5505062065       -4.4325290515
  C         6.8473552762        7.7428759472        9.3434276993
  H         7.3908787807        0.5257173387       16.4710743954
  H         7.3806978730       14.4869937854       16.3008643652
  C         9.1737951529        7.6539773321        6.4278854274
  O         9.0085124583        6.4319447449        3.6150368021
  O        11.5699916500        8.3158708302        8.7000223977
      10
 i =      991, time =       37.955, E =       -32.9672039032
  N         5.2415224722        7.3113564532        6.4580816237
  H        -0.1636850151        0.2589856608        8.6281743608
  H         1.6182546794       14.0409667206        5.5510417946
  H         4.0181367118        4.5440016285       -4.4569065181
  C         6.8456075215        7.7437486635        9.3505484095
  H         7.3897740696        0.5186509960       16.4901318057
  H         7.3799192441       14.4934467355       16.3179496971
  C         9.1752103267        7.6548844723        6.4274476540
  O         9.0096907365        6.4292680459        3.6085594871
  O        11.5753678330        8.3178564606        8.7046019455
      10
 i =      992, time =       37.994, E =       -32.9362007815
  N         5.2371718580        7.3108147673        6.4561096212
  H        -0.1831075214        0.2598532746        8.6438031193
  H         1.6151279664       14.0376936741        5.5374296270
  H         4.0087327654        4.5375271188       -4.4812660350
  C         6.8438589750        7.7446227941        9.3576718246
  H         7.3886982866        0.5121773831       16.5092642059
  H         7.3790481184       14.4994626087       16.3349731514
  C         9.1766285985        7.6557947773        6.4270084773
  O         9.0108601172        6.4266033196        3.6020810458
  O        11.5807552007        8.3198505467        8.7091758888
      10
 i =      993, time =       38.032, E =       -32.9183977622
  N         5.2328164596        7.3102701302        6.4541348689
  H        -0.2026216271        0.2606578583        8.6595263831
  H         1.6120860469       14.0343461686        5.5238264393
  H         3.9992475979        4.5310646304       -4.5055435138
  C         6.8421093434        7.7454981164        9.3647987880
  H         7.3876094730        0.5058661595       16.5283576374
  H         7.3782557813       14.5051004242       16.3519517453
  C         9.1780535075        7.6567033448        6.4265669351
  O         9.0120188942        6.4239492400        3.5956000208
  O        11.5861493561        8.3218539838        8.7137399897
      10
 i =      994, time =       38.070, E =       -32.8813385945
  N         5.2284590013        7.3097248334        6.4521611961
  H        -0.2222312528        0.2614026555        8.6753124234
  H         1.6091352430       14.0309144098        5.5102711289
  H         3.9897040437        4.5245935887       -4.5297441631
  C         6.8403619011        7.7463742416        9.3719313232
  H         7.3867268827        0.4999449876       16.5474103288
  H         7.3776941536       14.5102890380       16.3687882481
  C         9.1794821125        7.6576138936        6.4261289775
  O         9.0131687855        6.4213039743        3.5891164206
  O        11.5915545811        8.3238700435        8.7182918952
      10
 i =      995, time =       38.109, E =       -32.8242363722
  N         5.2240938946        7.3091764012        6.4501847368
  H        -0.2418868386        0.2620848393        8.6911019082
  H         1.6062789259       14.0273901218        5.4967851687
  H         3.9801330676        4.5180910249       -4.5539333421
  C         6.8386143994        7.7472513518        9.3790687550
  H         7.3860352567        0.4945329063       16.5664730937
  H         7.3772656742       14.5152166333       16.3854463966
  C         9.1809121434        7.6585257273        6.4256921225
  O         9.0143082299        6.4186611481        3.5826332415
  O        11.5969686179        8.3258963542        8.7228307005
      10
 i =      996, time =       38.147, E =       -32.8158054275
  N         5.2197280716        7.3086274435        6.4482115510
  H        -0.2615237846        0.2627001336        8.7068443056
  H         1.6035118445       14.0237759382        5.4833653536
  H         3.9705687521        4.5115366633       -4.5781822846
  C         6.8368685542        7.7481308218        9.3862082466
  H         7.3852287974        0.4894488293       16.5855979976
  H         7.3768187401       14.5198141625       16.4020499095
  C         9.1823427714        7.6594368217        6.4252544788
  O         9.0154352035        6.4160250382        3.5761469123
  O        11.6023999786        8.3279321918        8.7273614378
      10
 i =      997, time =       38.185, E =       -32.7801790717
  N         5.2153598652        7.3080761116        6.4462372566
  H        -0.2810942716        0.2632459699        8.7225168789
  H         1.6008302476       14.0200740739        5.4699830326
  H         3.9610435806        4.5049173244       -4.6025091262
  C         6.8351241800        7.7490123539        9.3933528395
  H         7.3844696744        0.4847696371       16.6049345540
  H         7.3763229057       14.5239189936       16.4185234236
  C         9.1837726448        7.6603494023        6.4248178921
  O         9.0165529737        6.4133955772        3.5696558299
  O        11.6078426023        8.3299816794        8.7318843943
      10
 i =      998, time =       38.223, E =       -32.7173703590
  N         5.2109899100        7.3075241809        6.4442628040
  H        -0.3005943581        0.2637216910        8.7381293035
  H         1.5982372770       14.0162811585        5.4565944673
  H         3.9515807940        4.4982203822       -4.6268568558
  C         6.8333797107        7.7498954124        9.4005009479
  H         7.3839135277        0.4803051069       16.6242567839
  H         7.3761447126       14.5278793518       16.4350481645
  C         9.1852018184        7.6612615083        6.4243773300
  O         9.0176602061        6.4107689820        3.5631487628
  O        11.6132954583        8.3320427148        8.7364009911
      10
 i =      999, time =       38.262, E =       -32.6974616665
  N         5.2066171938        7.3069709922        6.4422840364
  H        -0.3200625537        0.2641259013        8.7537128017
  H         1.5957342357       14.0123989144        5.4431570851
  H         3.9421902460        4.4914339222       -4.6511465328
  C         6.8316383256        7.7507801113        9.4076557139
  H         7.3836276978        0.4764149270       16.6438211389
  H         7.3760498579       14.5313770802       16.4514880143
  C         9.1866296913        7.6621717318        6.4239343324
  O         9.0187589071        6.4081438879        3.5566366633
  O        11.6187641077        8.3341150671        8.7409127276
      10
 i =     1000, time =       38.300, E =       -32.6788787489
  N         5.2022417573        7.3064163219        6.4403033121
  H        -0.3395562487        0.2644549681        8.7693113894
  H         1.5933160175       14.0084376216        5.4296407290
  H         3.9328732608        4.4845539325       -4.6753498058
  C         6.8298976738        7.7516658445        9.4148184847
  H         7.3832130755        0.4726848650       16.6633386766
  H         7.3759189453       14.5346892164       16.4681215250
  C         9.1880580502        7.6630818474        6.4234903538
  O         9.0198427816        6.4055197642        3.5501135309
  O        11.6242456451        8.3361987861        8.7454237495
