      43
 i =        0, time =        0.000, E =     -1113.2177355724
  N        13.2488558064        1.9864109483        2.5407501691
  C        13.2854365974        1.8851389295        1.1703219998
  N        14.3501996092        2.5563006008        0.7279978826
  C        15.0536850188        3.0898000890        1.8811100600
  C        14.4139329321        2.6260612940        2.9678000344
  C        12.4943009077        1.0743818696        3.6177228613
  C        11.6058956756       -0.0520218913        3.1375213161
  C        14.3669038823        3.0495709796       -0.8055012389
  H        14.7243563441        2.5020319030        3.9588935921
  H        12.5655695493        1.5633836102        0.4971816489
  H        16.1071978220        3.2074838810        1.9165628528
  H        15.0771677400        2.4853060623       -1.4353740272
  H        14.7312916283        4.1119496499       -0.7362845775
  H        13.3242398386        3.0111359139       -1.1773728395
  H        13.2791883401        0.8356130714        4.3212676879
  H        11.8770708274        1.8670406314        4.0865248907
  H        12.1742012500       -0.7586842372        2.5278568139
  H        11.0577822764       -0.5807914058        3.9550235005
  H        10.8632255684        0.5530268260        2.5783738063
  B         5.2480450864        1.9521944440        9.8184157451
  F         6.4364501736        2.1639068266        9.6853577198
  F        11.2847894952        2.6603007430        1.4395662646
  F         4.8474392692        0.6904668036       10.2665681359
  F         4.4062410329        2.8313529688       10.0909150297
  N        12.6682588829       -3.3745004551       -8.8815575589
  C        13.3968563042       -2.4262675416       -8.4344684688
  N        12.7292233663       -1.2245160937       -8.2902150930
  C        11.4726866891       -1.3389356480       -8.8725150341
  C        11.1586095820       -2.6340857519       -9.1122428064
  C        13.3954525112       -4.7740151255       -8.9763384081
  C        14.5382760183       -4.9106092296       -7.4038306233
  C        13.3683194063        0.1211148254       -7.0768988732
  H        10.2356320267       -3.1569849354       -8.9378194884
  H        14.4160392727       -2.2523967498       -8.6047813532
  H        10.9607092783       -0.4005255159       -8.6655999043
  H        12.5490868753        0.6448656976       -6.5119566834
  H        14.0560929270        0.6242917715       -7.7803238882
  H        13.9235361156       -0.6883638848       -6.5761109110
  H        12.4618154045       -5.2857300230       -8.5741921793
  H        14.0013018178       -4.9183199973       -9.9331911703
  H        15.4476247121       -4.4234976916       -7.8667739879
  H        14.2421269428       -4.1048948362       -6.9080908860
  H        14.7955388363       -5.8142909414       -6.9006578877
      43
 i =        1, time =        0.500, E =     -1113.2167532515
  N        13.2759556149        2.0001576609        2.5468358382
  C        13.3118366283        1.8718052508        1.1841661904
  N        14.3762945372        2.5600611851        0.7360787291
  C        15.0767046771        3.1035622532        1.8878681469
  C        14.4441411073        2.6364591351        2.9759776530
  C        12.5034491266        1.0865103379        3.6281628417
  C        11.6339868996       -0.0527799958        3.1476141630
  C        14.4026730648        3.0561901277       -0.7928765663
  H        14.7393884470        2.5051525087        3.9619794946
  H        12.6313389740        1.5332630136        0.5010623172
  H        16.1301535216        3.1948301325        1.9117380754
  H        15.1244016725        2.5018390052       -1.4172989237
  H        14.7695956752        4.1158800785       -0.7241953225
  H        13.3642736088        3.0061155857       -1.1551786041
  H        13.2844071374        0.8437641994        4.3504325876
  H        11.8889727095        1.8718580282        4.0825047607
  H        12.2333611182       -0.7497486305        2.5332404560
  H        11.0864818038       -0.5994157361        3.9445243832
  H        10.9014604115        0.5432565870        2.5563450224
  B         5.2483515035        1.9614119460        9.8444181308
  F         6.4519915125        2.1721148216        9.7153836517
  F        11.3081945844        2.6723099118        1.4276558162
  F         4.8577515906        0.6904210754       10.2913938806
  F         4.4077437161        2.8268724319       10.1197726297
  N        12.6941618508       -3.3856479343       -8.9109370647
  C        13.4271482121       -2.4332859846       -8.4524271267
  N        12.7816658009       -1.2301458945       -8.3255268461
  C        11.5046957700       -1.3480030354       -8.9048876632
  C        11.1893168967       -2.6423171051       -9.1253396053
  C        13.4296527886       -4.7870086694       -8.9893646916
  C        14.5582620534       -4.9136182618       -7.4272592227
  C        13.3964022296        0.1034073220       -7.1095098284
  H        10.2517573926       -3.1258101074       -8.9050983089
  H        14.4309431954       -2.3000427537       -8.6776190869
  H        10.9322029931       -0.4291108552       -8.6760311232
  H        12.6029879699        0.6391991847       -6.5193709749
  H        14.0865237446        0.6232899482       -7.8017839045
  H        13.9415647890       -0.6757207147       -6.5835729532
  H        12.5045338345       -5.3244072964       -8.6020278247
  H        14.0236104220       -4.8877641917       -9.9290494850
  H        15.4553728184       -4.3695500966       -7.9041626343
  H        14.2302487391       -4.1253089691       -6.9451067529
  H        14.8394595491       -5.8017163417       -6.9342609222
      43
 i =        2, time =        1.000, E =     -1113.2151109515
  N        13.3032446675        2.0132755333        2.5529791496
  C        13.3385575058        1.8591029900        1.1985868276
  N        14.4024184269        2.5639772169        0.7440178963
  C        15.0995900965        3.1169862726        1.8944251160
  C        14.4738946219        2.6467279640        2.9836528534
  C        12.5127176420        1.0991229251        3.6384691339
  C        11.6620875177       -0.0533040056        3.1577947059
  C        14.4385845295        3.0628977025       -0.7796835467
  H        14.7558497893        2.5090893058        3.9687786298
  H        12.6925062954        1.4997603492        0.5026055373
  H        16.1552234979        3.1846655126        1.9054370240
  H        15.1706540188        2.5179358134       -1.3978842796
  H        14.8064731453        4.1176168350       -0.7124318041
  H        13.4053787827        3.0012086014       -1.1325164158
  H        13.2900330749        0.8510880025        4.3786739705
  H        11.9004580582        1.8759907530        4.0783241524
  H        12.2913061016       -0.7405730661        2.5388914404
  H        11.1166227318       -0.6169153625        3.9331830038
  H        10.9398756548        0.5311571815        2.5335750954
  B         5.2480692573        1.9692612407        9.8711350459
  F         6.4681872043        2.1804513126        9.7452009504
  F        11.3315383312        2.6843231790        1.4156788102
  F         4.8681418427        0.6905189406       10.3160236953
  F         4.4088342311        2.8228891877       10.1486119136
  N        12.7198014022       -3.3966764438       -8.9402701711
  C        13.4570063340       -2.4395757490       -8.4706088945
  N        12.8341213007       -1.2356220530       -8.3607975013
  C        11.5368930391       -1.3570445772       -8.9365775430
  C        11.2207724119       -2.6506931582       -9.1383501697
  C        13.4635492354       -4.7999130585       -9.0015415939
  C        14.5785626574       -4.9164520640       -7.4522482602
  C        13.4244886967        0.0851682101       -7.1426318274
  H        10.2678881766       -3.0960643563       -8.8744930966
  H        14.4517365413       -2.3494672488       -8.7486449314
  H        10.9025890023       -0.4601608728       -8.6886959090
  H        12.6581554454        0.6317186386       -6.5296108028
  H        14.1149978546        0.6228712270       -7.8217894035
  H        13.9595221462       -0.6619188884       -6.5895245332
  H        12.5512539175       -5.3651525605       -8.6340908527
  H        14.0433008334       -4.8580409370       -9.9229974123
  H        15.4617127270       -4.3193174944       -7.9400409014
  H        14.2125185657       -4.1380062658       -6.9735288341
  H        14.8825100472       -5.7922581933       -6.9673893029
      43
 i =        3, time =        1.500, E =     -1113.2136879433
  N        13.3306775670        2.0257114776        2.5592300582
  C        13.3657023110        1.8471712536        1.2135519558
  N        14.4285568575        2.5680188206        0.7518525199
  C        15.1223531845        3.1300484149        1.9007593236
  C        14.5031527337        2.6568785232        2.9908236051
  C        12.5222224318        1.1121390954        3.6486178621
  C        11.6902588217       -0.0536042092        3.1679524799
  C        14.4746624906        3.0696621765       -0.7658992267
  H        14.7739833805        2.5138415510        3.9796799358
  H        12.7484552565        1.4624452275        0.5014178904
  H        16.1824559537        3.1771237700        1.8977552566
  H        15.2159039733        2.5334424200       -1.3772340718
  H        14.8417986847        4.1175073689       -0.7009052705
  H        13.4470676484        2.9965093137       -1.1098044761
  H        13.2956185216        0.8579412149        4.4055442899
  H        11.9109332079        1.8802209934        4.0743022903
  H        12.3476166168       -0.7307444095        2.5453703909
  H        11.1479189503       -0.6334038710        3.9214594537
  H        10.9785521102        0.5165626849        2.5105366432
  B         5.2475509765        1.9756750412        9.8985057615
  F         6.4848932513        2.1888978145        9.7748286383
  F        11.3548362852        2.6963284546        1.4036360973
  F         4.8786117101        0.6907728020       10.3404544952
  F         4.4094674126        2.8194539733       10.1774486693
  N        12.7451612733       -3.4075402764       -8.9694690456
  C        13.4864416766       -2.4452840363       -8.4891264378
  N        12.8864465162       -1.2408764874       -8.3960172203
  C        11.5692553220       -1.3659758520       -8.9675239466
  C        11.2529443290       -2.6592472871       -9.1512713358
  C        13.4970724192       -4.8127081083       -9.0127945700
  C        14.5991857655       -4.9189259572       -7.4788457653
  C        13.4525773044        0.0665025136       -7.1762751654
  H        10.2844278180       -3.0678275626       -8.8463005047
  H        14.4786738253       -2.4002905150       -8.8176060726
  H        10.8734871547       -0.4944394579       -8.7037819425
  H        12.7139552535        0.6224146418       -6.5429633856
  H        14.1415453990        0.6227570610       -7.8403903017
  H        13.9781486048       -0.6480845739       -6.5938247096
  H        12.6017115787       -5.4075019077       -8.6703399748
  H        14.0615140750       -4.8297238988       -9.9166980791
  H        15.4661845976       -4.2735156469       -7.9736866944
  H        14.1889678074       -4.1437151438       -6.9935812101
  H        14.9250797239       -5.7865414466       -6.9997790634
      43
 i =        4, time =        2.000, E =     -1113.2109893476
  N        13.3582063793        2.0374203385        2.5656380149
  C        13.3933049839        1.8361035165        1.2289643112
  N        14.4546959658        2.5721578358        0.7596187586
  C        15.1450330816        3.1427293723        1.9068488988
  C        14.5318953208        2.6669180803        2.9975398908
  C        12.5320707909        1.1254719155        3.6585881775
  C        11.7185648538       -0.0536804499        3.1779793877
  C        14.5109202828        3.0764403550       -0.7515025427
  H        14.7938271741        2.5194726769        3.9945146637
  H        12.7993414204        1.4212986679        0.4978360992
  H        16.2115925479        3.1722952467        1.8888222836
  H        15.2601380354        2.5481712084       -1.3554967434
  H        14.8756509325        4.1160626661       -0.6895297449
  H        13.4888484461        2.9920910981       -1.0875102989
  H        13.3007780027        0.8646671497        4.4306663648
  H        11.9197891773        1.8853626674        4.0707446610
  H        12.4019153921       -0.7199543403        2.5531561728
  H        11.1799707640       -0.6490757997        3.9098686327
  H        11.0175280274        0.4993816965        2.4876995211
  B         5.2471129709        1.9805904077        9.9265189542
  F         6.5019729650        2.1974351241        9.8042816455
  F        11.3781054587        2.7083153335        1.3915278561
  F         4.8891640785        0.6911919033       10.3646827826
  F         4.4096043955        2.8166095433       10.2062952420
  N        12.7702223103       -3.4181943521       -8.9984492692
  C        13.5155595284       -2.4505630470       -8.5081068738
  N        12.9385104081       -1.2458379732       -8.4311693361
  C        11.6017446357       -1.3747337230       -8.9976860173
  C        11.2857817142       -2.6680158507       -9.1640922624
  C        13.5301637294       -4.8253799319       -9.0230472341
  C        14.6200593654       -4.9207821054       -7.5069900280
  C        13.4806704682        0.0474993900       -7.2104473382
  H        10.3019913389       -3.0411920360       -8.8208320345
  H        14.5110472419       -2.4522604479       -8.8839678809
  H        10.8464690701       -0.5324270655       -8.7214607276
  H        12.7696458225        0.6113566033       -6.5596454388
  H        14.1663240565        0.6227124863       -7.8577046095
  H        13.9981782860       -0.6352242014       -6.5963583396
  H        12.6555300694       -5.4511510019       -8.7105478274
  H        14.0795668981       -4.8033170151       -9.9119854968
  H        15.4685289184       -4.2326949410       -8.0045428783
  H        14.1605710415       -4.1445984591       -7.0063871003
  H        14.9675157844       -5.7847927548       -7.0313147477
      43
 i =        5, time =        2.500, E =     -1113.2058145862
  N        13.3857874197        2.0483621405        2.5722513915
  C        13.4213402765        1.8259445913        1.2446650700
  N        14.4808208606        2.5763712040        0.7673521147
  C        15.1676883056        3.1550128256        1.9126714400
  C        14.5601198242        2.6768498716        3.0038991151
  C        12.5423540226        1.1390371937        3.6683681915
  C        11.7470660164       -0.0535243987        3.1877739844
  C        14.5473653776        3.0831800552       -0.7364751487
  H        14.8152349167        2.5261283505        4.0125918810
  H        12.8458647543        1.3768127230        0.4929099809
  H        16.2421504486        3.1702593865        1.8787960165
  H        15.3034589545        2.5618977366       -1.3328899598
  H        14.9080432346        4.1139437003       -0.6782150715
  H        13.5302019813        2.9880252014       -1.0660631965
  H        13.3051825850        0.8716080623        4.4537181998
  H        11.9264809531        1.8921661869        4.0678957862
  H        12.4538293829       -0.7079999492        2.5626387600
  H        11.2124102660       -0.6641203305        3.8988957433
  H        11.0568331912        0.4796029762        2.4654837623
  B         5.2470309968        1.9839628921        9.9551116401
  F         6.5192963021        2.2060436749        9.8335759111
  F        11.4013616811        2.7202733166        1.3793542144
  F         4.8997993292        0.6917826403       10.3887066953
  F         4.4092145748        2.8143871270       10.2351600815
  N        12.7949652998       -3.4285967152       -9.0271378033
  C        13.5445226398       -2.4555726351       -8.5276895035
  N        12.9901966666       -1.2504354613       -8.4662353078
  C        11.6343176642       -1.3832809055       -9.0270434579
  C        11.3192250101       -2.6770305908       -9.1767958485
  C        13.5627817362       -4.8379203255       -9.0322377550
  C        14.6410540894       -4.9217598444       -7.5365405141
  C        13.5087835094        0.0282208120       -7.2451456392
  H        10.3213013522       -3.0162102956       -8.7984512199
  H        14.5474368198       -2.5049253199       -8.9469470453
  H        10.8229198518       -0.5743020945       -8.7418173201
  H        12.8244375497        0.5986510763       -6.5798202796
  H        14.1895839861        0.6225501189       -7.8739006133
  H        14.0201947200       -0.6241143621       -6.5971499919
  H        12.7121704481       -5.4957755188       -8.7544894204
  H        14.0987590495       -4.7791047370       -9.9106185169
  H        15.4686215288       -4.1973051101       -8.0320989370
  H        14.1289894074       -4.1434867839       -7.0136032741
  H        15.0098783695       -5.7867651061       -7.0621468577
      43
 i =        6, time =        3.000, E =     -1113.1978333442
  N        13.4133792147        2.0585005952        2.5791158164
  C        13.4497492176        1.8166959614        1.2604550024
  N        14.5069215481        2.5806391914        0.7750851369
  C        15.1903879724        3.1668842580        1.9182046117
  C        14.5878367162        2.6866745826        3.0100335060
  C        12.5531392346        1.1527633648        3.6779594649
  C        11.7758162611       -0.0531214456        3.1972440287
  C        14.5839887071        3.0898197090       -0.7208045333
  H        14.8379998159        2.5340015159        4.0328324399
  H        12.8891126577        1.3298295241        0.4881555088
  H        16.2734442363        3.1710846522        1.8678761849
  H        15.3459149448        2.5743916723       -1.3096096911
  H        14.9391432263        4.1119214192       -0.6668290504
  H        13.5706943998        2.9843697235       -1.0458170632
  H        13.3086042857        0.8790889782        4.4745380572
  H        11.9306143693        1.9012094519        4.0658909806
  H        12.5031853443       -0.6947903184        2.5741132300
  H        11.2448816441       -0.6787285940        3.8889847067
  H        11.0964780432        0.4572908217        2.4443491119
  B         5.2475619879        1.9858025619        9.9842492301
  F         6.5367427680        2.2147038213        9.8627280272
  F        11.4246207001        2.7321925837        1.3671164579
  F         4.9105167441        0.6925475600       10.4125300911
  F         4.4082814693        2.8128051535       10.2640524458
  N        12.8193717951       -3.4387079055       -9.0554682534
  C        13.5735161680       -2.4604830603       -8.5480161004
  N        13.0414001508       -1.2546014300       -8.5011888278
  C        11.6669278280       -1.3916038157       -9.0555946497
  C        11.3532136649       -2.6863136289       -9.1893627223
  C        13.5949172739       -4.8503245645       -9.0403417967
  C        14.6620188079       -4.9216568540       -7.5673172486
  C        13.5369482368        0.0086955280       -7.2803484313
  H        10.3430635384       -2.9929127221       -8.7795846420
  H        14.5861373648       -2.5577422403       -9.0056872838
  H        10.8040841664       -0.6200178758       -8.7648346962
  H        12.8774911993        0.5844832458       -6.6035555615
  H        14.2116090639        0.6221212852       -7.8892238539
  H        14.0445084187       -0.6151980683       -6.5964496553
  H        12.7709618467       -5.5412064150       -8.8017474702
  H        14.1201453118       -4.7571882882       -9.9139679972
  H        15.4665056556       -4.1676131949       -8.0560137933
  H        14.0961129470       -4.1431338630       -7.0170217290
  H        15.0520823336       -5.7917778631       -7.0926581262
      43
 i =        7, time =        3.500, E =     -1113.1880282640
  N        13.4409425215        2.0678043553        2.5862761429
  C        13.4784614762        1.8083304229        1.2761233552
  N        14.5329903293        2.5849417791        0.7828491700
  C        15.2132050280        3.1783304204        1.9234275983
  C        14.6150666619        2.6963924237        3.0160927811
  C        12.5644630434        1.1665995857        3.6873769681
  C        11.8048604175       -0.0524557821        3.2063079949
  C        14.6207714408        3.0962926178       -0.7044854924
  H        14.8619053618        2.5433021685        4.0539486544
  H        12.9302137554        1.2814199652        0.4852378306
  H        16.3047499260        3.1748336079        1.8562952403
  H        15.3876452411        2.5854605594       -1.2858211171
  H        14.9691348526        4.1108248816       -0.6552298845
  H        13.6100007835        2.9811639035       -1.0271078715
  H        13.3109240940        0.8873990278        4.4930571944
  H        11.9320167888        1.9128040814        4.0647245962
  H        12.5499164769       -0.6803024337        2.5877982802
  H        11.2770666964       -0.6930685511        3.8805155541
  H        11.1364276397        0.4324996428        2.4247192981
  B         5.2488913831        1.9861248463       10.0139158317
  F         6.5542052651        2.2233994277        9.8917509842
  F        11.4478980821        2.7440628049        1.3548150562
  F         4.9213124254        0.6934860130       10.4361529778
  F         4.4068018461        2.8118662679       10.2929741809
  N        12.8434238250       -3.4484925874       -9.0833851821
  C        13.6027182940       -2.4654682575       -8.5692179800
  N        13.0920289185       -1.2582729182       -8.5360057604
  C        11.6995325202       -1.3997102006       -9.0833540263
  C        11.3876947101       -2.6958759780       -9.2017741260
  C        13.6266003020       -4.8625889284       -9.0473945519
  C        14.6828080671       -4.9203579983       -7.5991263215
  C        13.5652126633       -0.0110809248       -7.3160117252
  H        10.3678630022       -2.9714513300       -8.7646449391
  H        14.6255174085       -2.6100908545       -9.0593968098
  H        10.7910205888       -0.6692042714       -8.7904706731
  H        12.9278701430        0.5690799669       -6.6307974535
  H        14.2327568083        0.6213488196       -7.9039965930
  H        14.0711826529       -0.6086077654       -6.5947989756
  H        12.8312404362       -5.5872720477       -8.8519665495
  H        14.1443669148       -4.7376731314       -9.9227374654
  H        15.4623550263       -4.1437920512       -8.0760576491
  H        14.0639060216       -4.1457738656       -7.0182806945
  H        15.0937786729       -5.7988455532       -7.1233293487
      43
 i =        8, time =        4.000, E =     -1113.1777003045
  N        13.4684445263        2.0762495231        2.5937742715
  C        13.5074103956        1.8008062986        1.2914735104
  N        14.5590203283        2.5892605899        0.7906739760
  C        15.2362074538        3.1893384745        1.9283227064
  C        14.6418350740        2.7060050940        3.0222266884
  C        12.5763282651        1.1805197830        3.6966441522
  C        11.8342287065       -0.0515148459        3.2148971856
  C        14.6576756506        3.1025314322       -0.6875222081
  H        14.8866643271        2.5542346472        4.0746203925
  H        12.9701993880        1.2327827125        0.4857197849
  H        16.3353439554        3.1815677863        1.8443054303
  H        15.4287462186        2.5949616484       -1.2617292212
  H        14.9981786582        4.1114619462       -0.6432577159
  H        13.6479663500        2.9784411501       -1.0102352890
  H        13.3121286544        0.8968048623        4.5092810091
  H        11.9307810475        1.9269420870        4.0642411829
  H        12.5940449379       -0.6646246371        2.6038208813
  H        11.3087785328       -0.7072449704        3.8737556244
  H        11.1766171790        0.4053850721        2.4069441222
  B         5.2511598977        1.9849850382       10.0440669027
  F         6.5715923151        2.2321158733        9.9206576853
  F        11.4712073738        2.7558751211        1.3424515094
  F         4.9321817823        0.6945952681       10.4595765747
  F         4.4047888793        2.8115565561       10.3219197814
  N        12.8671084969       -3.4579190146       -9.1108401448
  C        13.6322752163       -2.4706958098       -8.5914069047
  N        13.1420029667       -1.2613972647       -8.5706554018
  C        11.7320948808       -1.4076254388       -9.1103465013
  C        11.4226263799       -2.7057170455       -9.2140138498
  C        13.6579000235       -4.8747051541       -9.0534996605
  C        14.7032938321       -4.9178363589       -7.6317766024
  C        13.5936393864       -0.0311370780       -7.3520699160
  H        10.3961648744       -2.9520573186       -8.7539325585
  H        14.6642026443       -2.6611944858       -9.1073929815
  H        10.7845605413       -0.7213056032       -8.8186469139
  H        12.9747637683        0.5526942346       -6.6614415166
  H        14.2534565888        0.6202161582       -7.9185814172
  H        14.1001103054       -0.6042257909       -6.5930246523
  H        12.8923783595       -5.6338593273       -8.9047095741
  H        14.1716582331       -4.7206659736       -9.9368148120
  H        15.4564835337       -4.1257946735       -8.0920996362
  H        14.0340325859       -4.1529706248       -7.0187528921
  H        15.1345668757       -5.8068246514       -7.1547756543
      43
 i =        9, time =        4.500, E =     -1113.1683272364
  N        13.4958531364        2.0838209406        2.6016487359
  C        13.5365436388        1.7940777717        1.3063383993
  N        14.5850052274        2.5935832207        0.7985884922
  C        15.2594505743        3.1998955556        1.9328771182
  C        14.6681691729        2.7155177170        3.0285702169
  C        12.5887042032        1.1945239014        3.7057844840
  C        11.8639374047       -0.0502918359        3.2229571004
  C        14.6946547770        3.1084739673       -0.6699281493
  H        14.9120140340        2.5669309342        4.0937071682
  H        13.0098942503        1.1849967680        0.4908815309
  H        16.3645647024        3.1913151929        1.8321431386
  H        15.4693592388        2.6027861419       -1.2375162161
  H        15.0265003913        4.1145351373       -0.6307790880
  H        13.6845913088        2.9762635099       -0.9953841074
  H        13.3123081876        0.9075134759        4.5233232050
  H        11.9272707789        1.9433067987        4.0641509880
  H        12.6357808059       -0.6479666863        2.6222083702
  H        11.3398634786       -0.7212922846        3.8688284361
  H        11.2169449089        0.3762133437        2.3912732138
  B         5.2544713731        1.9824799902       10.0746863399
  F         6.5888275518        2.2408389165        9.9494604996
  F        11.4945598759        2.7676200985        1.3300279659
  F         4.9431209483        0.6958679737       10.4828078627
  F         4.4022725572        2.8118469101       10.3508821038
  N        12.8904192650       -3.4669613207       -9.1377828915
  C        13.6623012998       -2.4763206052       -8.6146710692
  N        13.1912544438       -1.2639346653       -8.6051097418
  C        11.7645870137       -1.4153898632       -9.1366040092
  C        11.4579805681       -2.7158253634       -9.2260714890
  C        13.6889129351       -4.8866599411       -9.0588246355
  C        14.7233639374       -4.9141388438       -7.6650839009
  C        13.6222968767       -0.0515134322       -7.3884407675
  H        10.4282794176       -2.9349845438       -8.7476877210
  H        14.7011257239       -2.7103610588       -9.1491364685
  H        10.7852892066       -0.7756167069       -8.8491457826
  H        13.0173712886        0.5355160191       -6.6953729747
  H        14.2741264608        0.6187273549       -7.9333219095
  H        14.1309432114       -0.6017756276       -6.5921478426
  H        12.9538325584       -5.6807705620       -8.9595538409
  H        14.2017916297       -4.7063051151       -9.9553305413
  H        15.4493604104       -4.1133695029       -8.1041644330
  H        14.0078931102       -4.1657039862       -7.0195248676
  H        15.1739102260       -5.8145553142       -7.1875676241
      43
 i =       10, time =        5.000, E =     -1113.1608355523
  N        13.5231435660        2.0905083029        2.6099338012
  C        13.5658233025        1.7881023913        1.3205852951
  N        14.6109379062        2.5978964989        0.8066210693
  C        15.2829736100        3.2099883086        1.9370848516
  C        14.6940977075        2.7249396562        3.0352335447
  C        12.6015313438        1.2086345184        3.7148127527
  C        11.8939842473       -0.0487887396        3.2304491335
  C        14.7316510025        3.1140703225       -0.6517276431
  H        14.9378113855        2.5814826661        4.1103487522
  H        13.0499226738        1.1391008396        0.5016682582
  H        16.3919138186        3.2040868767        1.8200260794
  H        15.5095754656        2.6088791626       -1.2132781642
  H        15.0542013636        4.1205439601       -0.6177139402
  H        13.7200835619        2.9746901621       -0.9826170692
  H        13.3116481292        0.9196532582        4.5354312498
  H        11.9220774555        1.9613575470        4.0640781801
  H        12.6753832434       -0.6306477968        2.6428651267
  H        11.3703447788       -0.7351013960        3.8657167320
  H        11.2572904138        0.3452654633        2.3779140628
  B         5.2588583518        1.9787225637       10.1057612053
  F         6.6058435007        2.2495547059        9.9781705204
  F        11.5179667225        2.7792910790        1.3175475231
  F         4.9541279208        0.6972927800       10.5058536358
  F         4.3992967319        2.8126922587       10.3798477279
  N        12.9133543815       -3.4755986068       -9.1641748970
  C        13.6928744830       -2.4824753439       -8.6390748365
  N        13.2397251225       -1.2658608118       -8.6393388583
  C        11.7969943907       -1.4230560063       -9.1621619359
  C        11.4937439792       -2.7261803949       -9.2379435040
  C        13.7197422618       -4.8984409114       -9.0635828094
  C        14.7429171848       -4.9093701031       -7.6988696511
  C        13.6512532411       -0.0722487655       -7.4250364432
  H        10.4643048764       -2.9205119274       -8.7460574448
  H        14.7355682328       -2.7568812526       -9.1843234745
  H        10.7935466657       -0.8312191455       -8.8817344854
  H        13.0549987273        0.5176780169       -6.7324188122
  H        14.2951440044        0.6168984668       -7.9485206795
  H        14.1632811664       -0.6009507930       -6.5932707903
  H        13.0152335298       -5.7276723546       -9.0161783410
  H        14.2341959242       -4.6947807123       -9.9768891632
  H        15.4416316514       -4.1060111802       -8.1124570682
  H        13.9866026438       -4.1844723088       -7.0214528944
  H        15.2113546734       -5.8209800168       -7.2221974386
      43
 i =       11, time =        5.500, E =     -1113.1557015820
  N        13.5502984125        2.0963060708        2.6186587536
  C        13.5952237775        1.7828446142        1.3341182877
  N        14.6368157270        2.6021852115        0.8147979036
  C        15.3067982961        3.2196029694        1.9409487647
  C        14.7196480688        2.7342845122        3.0422968708
  C        12.6147285160        1.2228889949        3.7237259755
  C        11.9243495683       -0.0470143869        3.2373523756
  C        14.7686052497        3.1192888347       -0.6329554823
  H        14.9638590468        2.5979133544        4.1239404718
  H        13.0906829096        1.0959692484        0.5186933690
  H        16.4170049274        3.2198627614        1.8081486356
  H        15.5494967557        2.6132507544       -1.1891058365
  H        15.0813649729        4.1297055751       -0.6040311790
  H        13.7547743519        2.9737822202       -0.9719189996
  H        13.3104222511        0.9332833739        4.5459848974
  H        11.9159405766        1.9804377070        4.0636253807
  H        12.7133465737       -0.6130599105        2.6655965185
  H        11.4003337023       -0.7484380765        3.8642617396
  H        11.2974963229        0.3128630000        2.3669972729
  B         5.2643403059        1.9738812166       10.1372838325
  F         6.6225788950        2.2582495177       10.0067998744
  F        11.5414380402        2.7908835244        1.3050124744
  F         4.9652024265        0.6988546093       10.5287200756
  F         4.3959182134        2.8140359762       10.4088014577
  N        12.9359177974       -3.4838182800       -9.1899764701
  C        13.7240406307       -2.4892655326       -8.6646604852
  N        13.2873687179       -1.2671707612       -8.6733107376
  C        11.8293161367       -1.4306866448       -9.1870565608
  C        11.5299168590       -2.7367551494       -9.2496342434
  C        13.7504811421       -4.9100449464       -9.0680094944
  C        14.7618549921       -4.9036827476       -7.7329587103
  C        13.6805704048       -0.0933692399       -7.4617699598
  H        10.5041905038       -2.9089619169       -8.7490942509
  H        14.7670476927       -2.8000820738       -9.2127200573
  H        10.8094358316       -0.8871053938       -8.9161602010
  H        13.0871131215        0.4992600992       -6.7724771492
  H        14.3168694596        0.6147606048       -7.9644451783
  H        14.1967123027       -0.6014514976       -6.5974646721
  H        13.0764307204       -5.7740827522       -9.0741567959
  H        14.2682336958       -4.6863235660       -9.9998521349
  H        15.4341483314       -4.1028896194       -8.1173631960
  H        13.9709479233       -4.2094085245       -7.0251921961
  H        15.2464264319       -5.8251941387       -7.2591381761
      43
 i =       12, time =        6.000, E =     -1113.1530802926
  N        13.5773000659        2.1012148884        2.6278470968
  C        13.6247302918        1.7782766280        1.3468771262
  N        14.6626368580        2.6064375300        0.8231445932
  C        15.3309255774        3.2287253719        1.9444820683
  C        14.7448466946        2.7435707292        3.0498067221
  C        12.6282012050        1.2373304314        3.7324967081
  C        11.9550010467       -0.0449836768        3.2436630784
  C        14.8054588931        3.1241195357       -0.6136571346
  H        14.9900277387        2.6162572534        4.1341582540
  H        13.1324496391        1.0563105391        0.5422628025
  H        16.4396369598        3.2386071615        1.7967163103
  H        15.5891573460        2.6159505648       -1.1650800603
  H        15.1080576961        4.1419122571       -0.5897044045
  H        13.7891300851        2.9735978600       -0.9632207503
  H        13.3089795974        0.9484068781        4.5554489884
  H        11.9096655490        1.9998242597        4.0624256086
  H        12.7502048743       -0.5955962146        2.6902065472
  H        11.4299821563       -0.7609350230        3.8642193773
  H        11.3373717281        0.2794379069        2.3585641914
  B         5.2708913531        1.9681327812       10.1692688392
  F         6.6389811783        2.2669089785       10.0353574614
  F        11.5649821911        2.8023937826        1.2924260732
  F         4.9763425154        0.7005327457       10.5514170667
  F         4.3922038626        2.8158117347       10.4377257110
  N        12.9581226189       -3.4916128602       -9.2151432832
  C        13.7558206954       -2.4967678767       -8.6914496956
  N        13.3341482436       -1.2678771866       -8.7069948779
  C        11.8615710214       -1.4383542911       -9.2113245631
  C        11.5665154096       -2.7475174898       -9.2611586435
  C        13.7812002858       -4.9214854779       -9.0723471609
  C        14.7800734559       -4.8972687478       -7.7671740396
  C        13.7102983413       -0.1148822044       -7.4985632099
  H        10.5476577345       -2.9006912888       -8.7567200858
  H        14.7953257479       -2.8394247631       -9.2342977568
  H        10.8327351719       -0.9421793904       -8.9520698769
  H        13.1133522932        0.4802715158       -6.8154150127
  H        14.3396041806        0.6123106333       -7.9813274861
  H        14.2307881767       -0.6030598775       -6.6056754807
  H        13.1374713068       -5.8192528715       -9.1330532923
  H        14.3031919574       -4.6811879742      -10.0226271587
  H        15.4279913730       -4.1027869646       -8.1194433512
  H        13.9615247820       -4.2403727543       -7.0312415539
  H        15.2788211355       -5.8264931247       -7.2986460137
      43
 i =       13, time =        6.500, E =     -1113.1529581232
  N        13.6041381753        2.1052412101        2.6375172948
  C        13.6543365890        1.7743793176        1.3588355947
  N        14.6883937623        2.6106429535        0.8316848156
  C        15.3553362981        3.2373416596        1.9477083984
  C        14.7697195583        2.7528205278        3.0577740061
  C        12.6418501286        1.2520007086        3.7410718087
  C        11.9858924185       -0.0427148716        3.2493938411
  C        14.8421612439        3.1285750198       -0.5938864001
  H        15.0162763727        2.6365196649        4.1409576315
  H        13.1753160077        1.0206989724        0.5724466400
  H        16.4597947822        3.2603116119        1.7859181710
  H        15.6285778302        2.6171025774       -1.1411918622
  H        15.1341963720        4.1567469843       -0.5746732111
  H        13.8236130257        2.9741898642       -0.9564077461
  H        13.3077226538        0.9650100210        4.5643352945
  H        11.9040476475        2.0187809719        4.0601617245
  H        12.7866744914       -0.5787233278        2.7164367574
  H        11.4595893653       -0.7721752839        3.8653004443
  H        11.3767088172        0.2453373070        2.3525329700
  B         5.2784702855        1.9616765669       10.2017061422
  F         6.6550081967        2.2755170142       10.0638513217
  F        11.5886052605        2.8138192573        1.2797915920
  F         4.9875451709        0.7023003843       10.5739572105
  F         4.3882266677        2.8179461311       10.4665985683
  N        12.9799883513       -3.4989818298       -9.2396428784
  C        13.7882081155       -2.5050268553       -8.7194459679
  N        13.3800373858       -1.2680166726       -8.7403585850
  C        11.8937991818       -1.4461378295       -9.2350023270
  C        11.6035687000       -2.7584318929       -9.2725413863
  C        13.8119456447       -4.9327915479       -9.0768343174
  C        14.7974599925       -4.8903555354       -7.8013353982
  C        13.7404742727       -0.1367711397       -7.5353486649
  H        10.5942743260       -2.8960844198       -8.7687758048
  H        14.8203856967       -2.8744005263       -9.2491524704
  H        10.8629484953       -0.9951952544       -8.9891698953
  H        13.1334955750        0.4606047680       -6.8612488042
  H        14.3635056357        0.6094818610       -7.9993349864
  H        14.2651667575       -0.6056373900       -6.6186766782
  H        13.1984869561       -5.8623529598       -9.1923969645
  H        14.3385531099       -4.6795561101      -10.0438912519
  H        15.4244641901       -4.1040750628       -8.1194034764
  H        13.9587690040       -4.2771191048       -7.0400038079
  H        15.3082355718       -5.8244054855       -7.3409705979
      43
 i =       14, time =        7.000, E =     -1113.1552604716
  N        13.6308095347        2.1083948874        2.6476814167
  C        13.6840425525        1.7711427662        1.3699995661
  N        14.7140843111        2.6147879471        0.8404402775
  C        15.3799939011        3.2454383944        1.9506617413
  C        14.7942893251        2.7620584813        3.0661738468
  C        12.6555794545        1.2669347551        3.7493751998
  C        12.0169696085       -0.0402249076        3.2545708821
  C        14.8786696537        3.1326868153       -0.5737059591
  H        15.0425556516        2.6586467707        4.1445499915
  H        13.2192535569        0.9895480877        0.6090767045
  H        16.4775978758        3.2849588415        1.7759149364
  H        15.6677143057        2.6168915478       -1.1173848639
  H        15.1597061713        4.1735350217       -0.5588838420
  H        13.8587604458        2.9756103762       -0.9513250332
  H        13.3070781185        0.9830878331        4.5731936040
  H        11.8998041937        2.0366811527        4.0565825279
  H        12.8234928364       -0.5629698504        2.7439502566
  H        11.4893667586       -0.7817311970        3.8672065320
  H        11.4152937220        0.2110091153        2.3487521115
  B         5.2870245774        1.9547361965       10.2346057175
  F         6.6706257958        2.2840576872       10.0922924502
  F        11.6123145997        2.8251576923        1.2671117909
  F         4.9988035888        0.7041262581       10.5963500279
  F         4.3840616365        2.8203641202       10.4954027568
  N        13.0015421138       -3.5059297128       -9.2634409655
  C        13.8211760683       -2.5140555635       -8.7486365070
  N        13.4250178659       -1.2676450674       -8.7733739871
  C        11.9260649148       -1.4541208360       -9.2581249209
  C        11.6411201566       -2.7694603089       -9.2838168269
  C        13.8427411880       -4.9440023265       -9.0817018136
  C        14.8138992189       -4.8831941547       -7.8352625689
  C        13.7711221813       -0.1589937826       -7.5720709079
  H        10.6433660719       -2.8955074559       -8.7849720804
  H        14.8423499981       -2.9046738824       -9.2574473609
  H        10.8992848160       -1.0448990354       -9.0270314574
  H        13.1475934669        0.4400225189       -6.9099948924
  H        14.3886297801        0.6061619018       -8.0185150323
  H        14.2994889800       -0.6091178566       -6.6370561161
  H        13.2596123848       -5.9024321039       -9.2515191814
  H        14.3737976023       -4.6815069609      -10.0625458925
  H        15.4250152593       -4.1047923372       -8.1180223607
  H        13.9629466600       -4.3192226846       -7.0517618813
  H        15.3345793719       -5.8186765853       -7.3861314707
      43
 i =       15, time =        7.500, E =     -1113.1598312071
  N        13.6573144674        2.1106894582        2.6583459820
  C        13.7138540054        1.7685672966        1.3804054921
  N        14.7397079989        2.6188584258        0.8494301119
  C        15.4048442365        3.2530018839        1.9533864460
  C        14.8185755757        2.7713109024        3.0749456229
  C        12.6693033124        1.2821561560        3.7573145863
  C        12.0481768236       -0.0375290840        3.2592320079
  C        14.9149499682        3.1365004357       -0.5531852668
  H        15.0688525547        2.6824997924        4.1454131297
  H        13.2641531523        0.9630672040        0.6517144751
  H        16.4933046918        3.3124269786        1.7668327253
  H        15.7065200564        2.6155708492       -1.0936286887
  H        15.1845379736        4.1914364620       -0.5423126259
  H        13.8950109487        2.9778830411       -0.9477749258
  H        13.3074602762        1.0025794170        4.5825721313
  H        11.8975383334        2.0530682968        4.0515233694
  H        12.8615154142       -0.5488625520        2.7724654050
  H        11.5195738367       -0.7892162910        3.8696898662
  H        11.4529410856        0.1768405199        2.3469568560
  B         5.2965144397        1.9475329113       10.2679545672
  F         6.6858025463        2.2925156193       10.1206885150
  F        11.6361144863        2.8364065441        1.2543901118
  F         5.0101106223        0.7059735617       10.6186096873
  F         4.3797848158        2.8229900939       10.5241202636
  N        13.0228219264       -3.5124647308       -9.2864974244
  C        13.8546732344       -2.5238362455       -8.7789932767
  N        13.4690783432       -1.2668395005       -8.8060184052
  C        11.9584608120       -1.4623879683       -9.2807270380
  C        11.6792248910       -2.7805627940       -9.2950293160
  C        13.8735933616       -4.9551609618       -9.0871710713
  C        14.8292879437       -4.8760391362       -7.8687832745
  C        13.8022476544       -0.1814837670       -7.6086856406
  H        10.6941022466       -2.8993052914       -8.8048966499
  H        14.8615715686       -2.9299960080       -9.2594844554
  H        10.9405394403       -1.0900063424       -9.0653151012
  H        13.1559106557        0.4182267289       -6.9617486502
  H        14.4149869493        0.6021787381       -8.0388453949
  H        14.3335169100       -0.6135106304       -6.6611957571
  H        13.3209604086       -5.9386043210       -9.3096025366
  H        14.4086531041       -4.6870138283      -10.0778001075
  H        15.4310596056       -4.1028754522       -8.1160310279
  H        13.9741698730       -4.3661715156       -7.0667242455
  H        15.3578404476       -5.8092947677       -7.4341331264
      43
 i =       16, time =        8.000, E =     -1113.1671719340
  N        13.6836589607        2.1121451155        2.6695139774
  C        13.7437819429        1.7666654375        1.3901179886
  N        14.7652556101        2.6228432719        0.8586718815
  C        15.4298175182        3.2600192999        1.9559359178
  C        14.8425954398        2.7806048214        3.0839954702
  C        12.6829517987        1.2976746043        3.7647924063
  C        12.0794610406       -0.0346406276        3.2634225507
  C        14.9509776746        3.1400683602       -0.5324001645
  H        15.0952634606        2.7079751369        4.1442446014
  H        13.3097792195        0.9413181658        0.6997647918
  H        16.5073381557        3.3426464331        1.7587266986
  H        15.7449147224        2.6134002766       -1.0698251625
  H        15.2085602642        4.2094901994       -0.5250021393
  H        13.9327787891        2.9810288318       -0.9455282640
  H        13.3092236195        1.0233372464        4.5929560420
  H        11.8977142473        2.0676258321        4.0449046454
  H        12.9015025273       -0.5368521314        2.8017921590
  H        11.5504366342       -0.7942874478        3.8725667017
  H        11.4894637688        0.1432039661        2.3468442529
  B         5.3068399971        1.9403017638       10.3017178091
  F         6.7005097897        2.3008777448       10.1490516081
  F        11.6600097943        2.8475622523        1.2416299917
  F         5.0214586419        0.7077996593       10.6407543914
  F         4.3754699781        2.8257507678       10.5527359976
  N        13.0438744303       -3.5186008457       -9.3087878324
  C        13.8886210862       -2.5343203927       -8.8104748827
  N        13.5122117852       -1.2656966850       -8.8382843665
  C        11.9911068148       -1.4710206704       -9.3028418689
  C        11.7179483084       -2.7916975412       -9.3062312860
  C        13.9044939106       -4.9663069680       -9.0934552637
  C        14.8435602070       -4.8691127254       -7.9017455097
  C        13.8338413263       -0.2041547487       -7.6451601200
  H        10.7454519621       -2.9077824388       -8.8279853843
  H        14.8786663665       -2.9502235786       -9.2557391398
  H        10.9852159756       -1.1291731668       -9.1035540000
  H        13.1588921895        0.3948959349       -7.0166858625
  H        14.4424455622        0.5973139297       -8.0603168386
  H        14.3670146068       -0.6188940991       -6.6912717194
  H        13.3825972003       -5.9700611610       -9.3658594174
  H        14.4428660669       -4.6959348583      -10.0891836226
  H        15.4436946560       -4.0965539314       -8.1139634835
  H        13.9923896883       -4.4173349889       -7.0849744029
  H        15.3781117590       -5.7964678727       -7.4847821175
      43
 i =       17, time =        8.500, E =     -1113.1768733353
  N        13.7098523363        2.1127859313        2.6811865526
  C        13.7738426733        1.7654650035        1.3992293997
  N        14.7907218181        2.6267300656        0.8681816853
  C        15.4548342913        3.2664789760        1.9583705503
  C        14.8663614536        2.7899655827        3.0932025937
  C        12.6964767333        1.3134840756        3.7717183002
  C        12.1107834468       -0.0315710700        3.2671909063
  C        14.9867343861        3.1434436354       -0.5114292091
  H        15.1218626672        2.7350051567        4.1419178349
  H        13.3558466036        0.9240765836        0.7523671034
  H        16.5202150321        3.3755969800        1.7516223289
  H        15.7828323600        2.6106863552       -1.0458382078
  H        15.2317760322        4.2267512165       -0.5069533812
  H        13.9723694419        2.9850293213       -0.9443515711
  H        13.3126133171        1.0452625303        4.6047305896
  H        11.9006369661        2.0801642524        4.0367044740
  H        12.9441124140       -0.5272504367        2.8317684688
  H        11.5820736391       -0.7966838516        3.8757479921
  H        11.5247338410        0.1104878629        2.3480429732
  B         5.3179285934        1.9332977508       10.3358940169
  F         6.7147230875        2.3091304634       10.1773908227
  F        11.6840079279        2.8586231403        1.2288344001
  F         5.0328414262        0.7095582398       10.6628018849
  F         4.3711862145        2.8285778718       10.5812377056
  N        13.0647554349       -3.5243572462       -9.3302958191
  C        13.9229140546       -2.5454278090       -8.8430282178
  N        13.5544187607       -1.2643294083       -8.8701797420
  C        12.0241448080       -1.4800942813       -9.3245001331
  C        11.7573574999       -2.8028217771       -9.3174799155
  C        13.9354224606       -4.9774704271       -9.1007564472
  C        14.8567169403       -4.8625642557       -7.9340257095
  C        13.8658730773       -0.2269036369       -7.6814735169
  H        10.7962313226       -2.9211973127       -8.8536626804
  H        14.8945225132       -2.9654521668       -9.2468543689
  H        11.0314965686       -1.1612152660       -9.1413744461
  H        13.1571923753        0.3696282845       -7.0749381467
  H        14.4708196122        0.5913292238       -8.0828612412
  H        14.3998650339       -0.6253955614       -6.7272229843
  H        13.4444447503       -5.9962433992       -9.4194846082
  H        14.4763413341       -4.7080439140      -10.0965145663
  H        15.4633820303       -4.0848158991       -8.1120458961
  H        14.0174365196       -4.4720728401       -7.1064111375
  H        15.3956783616       -5.7806467583       -7.5378206454
      43
 i =       18, time =        9.000, E =     -1113.1880523249
  N        13.7359100412        2.1126403875        2.6933649753
  C        13.8040577219        1.7650113707        1.4078576316
  N        14.8161064675        2.6305016451        0.8779736949
  C        15.4798099542        3.2723701092        1.9607560514
  C        14.8898819398        2.7994147219        3.1024278314
  C        12.7098555594        1.3295608119        3.7780188302
  C        12.1421216871       -0.0283342837        3.2705834142
  C        15.0222099666        3.1466750079       -0.4903525603
  H        15.1487379516        2.7634169571        4.1394488401
  H        13.4018836509        0.9108255103        0.8084438643
  H        16.5324894825        3.4111742046        1.7455009798
  H        15.8201787870        2.6077336357       -1.0216007269
  H        15.2542278635        4.2423754518       -0.4881297297
  H        14.0139973964        2.9898615760       -0.9439967033
  H        13.3177393980        1.0683449745        4.6181215670
  H        11.9064441952        2.0906399399        4.0269487680
  H        12.9897370863       -0.5202070784        2.8624173403
  H        11.6146090960       -0.7962115645        3.8792592364
  H        11.5586800760        0.0789668156        2.3501872391
  B         5.3296908603        1.9267318519       10.3703948495
  F         6.7284242173        2.3172620644       10.2057150850
  F        11.7081137734        2.8695872248        1.2160054001
  F         5.0442537543        0.7111999377       10.6847680468
  F         4.3669994907        2.8314085541       10.6096125630
  N        13.0855316949       -3.5297571759       -9.3510017971
  C        13.9574069109       -2.5570475409       -8.8765889641
  N        13.5957016689       -1.2628657274       -8.9017267466
  C        12.0577267416       -1.4896718759       -9.3457261371
  C        11.7975141751       -2.8138911802       -9.3288325975
  C        13.9663446550       -4.9886703633       -9.1092651302
  C        14.8688466487       -4.8564428795       -7.9655313791
  C        13.8982933944       -0.2496151533       -7.7176156094
  H        10.8452499534       -2.9397577845       -8.8813881063
  H        14.9103604423       -2.9760284873       -9.2336448998
  H        11.0774617029       -1.1849962257       -9.1783236528
  H        13.1516625914        0.3419776551       -7.1366567102
  H        14.4999202401        0.5839917189       -8.1063355321
  H        14.4319849519       -0.6332005833       -6.7688279734
  H        13.5062825394       -6.0167625845       -9.4696866037
  H        14.5090358816       -4.7230190782      -10.0998524754
  H        15.4897678272       -4.0677256421       -8.1102049552
  H        14.0489182897       -4.5296133864       -7.1308002354
  H        15.4109894835       -5.7625171984       -7.5929376709
      43
 i =       19, time =        9.500, E =     -1113.1992395092
  N        13.7618530290        2.1117445446        2.7060485430
  C        13.8344534367        1.7653687428        1.4161421879
  N        14.8414033347        2.6341422668        0.8880599353
  C        15.5046604086        3.2776848649        1.9631612759
  C        14.9131630573        2.8089697596        3.1115258741
  C        12.7230931729        1.3458622042        3.7836443115
  C        12.1734792055       -0.0249462699        3.2736384092
  C        15.0573967925        3.1498042578       -0.4692496924
  H        15.1760684312        2.7931043996        4.1378990834
  H        13.4473955874        0.9007756956        0.8667852260
  H        16.5446831564        3.4493553710        1.7403135710
  H        15.8569258856        2.6048401126       -0.9970408912
  H        15.2759387158        4.2556729856       -0.4684966339
  H        14.0577502754        2.9954616167       -0.9442413852
  H        13.3245471484        1.0925496143        4.6331580959
  H        11.9151040957        2.0991650728        4.0157094776
  H        13.0384973088       -0.5156950625        2.8938284398
  H        11.6480354700       -0.7927898574        3.8832097626
  H        11.5912799791        0.0489477095        2.3529158658
  B         5.3420603824        1.9208045808       10.4052214268
  F         6.7415999708        2.3252616080       10.2340344897
  F        11.7323307690        2.8804534922        1.2031459791
  F         5.0556885437        0.7126727101       10.7066697120
  F         4.3629696114        2.8341859591       10.6378574335
  N        13.1062862050       -3.5348289765       -9.3708982739
  C        13.9919201312       -2.5690380122       -8.9110849702
  N        13.6360678614       -1.2614435426       -8.9329705159
  C        12.0919931378       -1.4997982468       -9.3665361541
  C        11.8384586865       -2.8248607618       -9.3403404015
  C        13.9972116507       -4.9999148100       -9.1191570130
  C        14.8801251963       -4.8506973858       -7.9961930966
  C        13.9310332330       -0.2721667320       -7.7535921958
  H        10.8914017107       -2.9636391564       -8.9106283143
  H        14.9278016112       -2.9825434892       -9.2170776203
  H        11.1213214625       -1.1996421021       -9.2141387368
  H        13.1433127761        0.3116031184       -7.2019574572
  H        14.5294691845        0.5751037406       -8.1306749423
  H        14.4633692221       -0.6425267011       -6.8155591938
  H        13.5678122340       -6.0314723090       -9.5158468815
  H        14.5410043510       -4.7404762950      -10.0994886326
  H        15.5217089579       -4.0463900875       -8.1082012264
  H        14.0861799346       -4.5891301127       -7.1577189289
  H        15.4246614921       -5.7430319050       -7.6496923933
      43
 i =       20, time =       10.000, E =     -1113.2087571637
  N        13.7877072003        2.1101403178        2.7192347608
  C        13.8650570880        1.7666194915        1.4242374383
  N        14.8666050500        2.6376382235        0.8984485472
  C        15.5293122207        3.2824194379        1.9656549391
  C        14.9362093780        2.8186427912        3.1203614327
  C        12.7362229512        1.3623281655        3.7885727406
  C        12.2048867355       -0.0214270672        3.2763827955
  C        15.0922963684        3.1528636620       -0.4481985824
  H        15.2039447400        2.8240596277        4.1382343258
  H        13.4917389646        0.8928416811        0.9259969347
  H        16.5572071023        3.4900657179        1.7360056463
  H        15.8930390531        2.6022717188       -0.9720398185
  H        15.2970201489        4.2661169876       -0.4480920757
  H        14.1036234563        3.0017618352       -0.9448740263
  H        13.3328222075        1.1178361216        4.6496557797
  H        11.9264111534        2.1060114960        4.0031103521
  H        13.0901154573       -0.5135010194        2.9261515524
  H        11.6823146315       -0.7864149159        3.8878184537
  H        11.6226343579        0.0206415319        2.3559073558
  B         5.3549811395        1.9156997644       10.4403318943
  F         6.7542392210        2.3331200119       10.2623581723
  F        11.7566640138        2.8912212555        1.1902578424
  F         5.0671374934        0.7139247428       10.7285257784
  F         4.3591502202        2.8368605762       10.6659688363
  N        13.1271161732       -3.5396061556       -9.3899939671
  C        14.0262375665       -2.5812301847       -8.9464409570
  N        13.6755263661       -1.2602110258       -8.9639688280
  C        12.1270451263       -1.5104926725       -9.3869331331
  C        11.8801917121       -2.8356859854       -9.3520406835
  C        14.0279596745       -5.0112004193       -9.1305858324
  C        14.8907966118       -4.8452048760       -8.0259559797
  C        13.9640007881       -0.2944352558       -7.7894260244
  H        10.9338260477       -2.9928854987       -8.9410501084
  H        14.9488575654       -2.9858405755       -9.1981520118
  H        11.1617305568       -1.2046241914       -9.2485975815
  H        13.1332490061        0.2781619840       -7.2708022431
  H        14.5592663722        0.5645183284       -8.1558322983
  H        14.4941711827       -0.6536440853       -6.8667128184
  H        13.6286802501       -6.0404857273       -9.5574110378
  H        14.5724605752       -4.7599232055      -10.0959888059
  H        15.5574360914       -4.0225934381       -8.1057808208
  H        14.1283807087       -4.6497813037       -7.1863930022
  H        15.4374705672       -5.7233878897       -7.7075822401
      43
 i =       21, time =       10.500, E =     -1113.2157158568
  N        13.8135016959        2.1078759841        2.7329168186
  C        13.8958939893        1.7688553937        1.4323008859
  N        14.8917105150        2.6409729893        0.9091442156
  C        15.5537091578        3.2865768611        1.9683031719
  C        14.9590261840        2.8284391403        3.1288235528
  C        12.7493059098        1.3788835127        3.7928084553
  C        12.2363964718       -0.0177996797        3.2788310565
  C        15.1269108747        3.1558758455       -0.4272722965
  H        15.2324030133        2.8561736334        4.1412152202
  H        13.5342873918        0.8857044329        0.9846395553
  H        16.5703004490        3.5332257702        1.7325499947
  H        15.9285667878        2.6002832712       -0.9465552525
  H        15.3176854058        4.2733610252       -0.4269433756
  H        14.1514627925        3.0086613903       -0.9457258515
  H        13.3422354823        1.1442681413        4.6671995098
  H        11.9399935044        2.1116080653        3.9893161989
  H        13.1440408002       -0.5132266083        2.9596211551
  H        11.7173332180       -0.7771774618        3.8933660417
  H        11.6528732857       -0.0058352943        2.3589130618
  B         5.3684036295        1.9115907006       10.4756917990
  F         6.7663310218        2.3408269162       10.2906961535
  F        11.7811172973        2.9018908838        1.1773445317
  F         5.0785899358        0.7149079566       10.7503508357
  F         4.3555900826        2.8393903070       10.6939431489
  N        13.1481346851       -3.5441293033       -9.4083047544
  C        14.0601296208       -2.5934377201       -8.9825877313
  N        13.7140867312       -1.2593219615       -8.9947953330
  C        12.1629187749       -1.5217407939       -9.4069065159
  C        11.9226573510       -2.8463225405       -9.3639502741
  C        14.0585097728       -5.0225120293       -9.1436765332
  C        14.9011445343       -4.8398111675       -8.0547782178
  C        13.9970889702       -0.3162985394       -7.8251588697
  H        10.9721456770       -3.0273256646       -8.9725768130
  H        14.9757138775       -2.9869421920       -9.1777695976
  H        11.1981445008       -1.1998002912       -9.2816742163
  H        13.1226633298        0.2414152264       -7.3430425006
  H        14.5890943369        0.5521574143       -8.1817067596
  H        14.5245688922       -0.6668846949       -6.9212832296
  H        13.6884448206       -6.0441491449       -9.5939774184
  H        14.6036559331       -4.7807205820      -10.0901551096
  H        15.5950471475       -3.9983878827       -8.1027897583
  H        14.1743068904       -4.7106791109       -7.2157731650
  H        15.4503705602       -5.7049061152       -7.7661698221
      43
 i =       22, time =       11.000, E =     -1113.2199948689
  N        13.8392696806        2.1050086880        2.7470872914
  C        13.9269794656        1.7721613700        1.4404794520
  N        14.9167152675        2.6441298516        0.9201460104
  C        15.5778171657        3.2901700258        1.9711677717
  C        14.9816234023        2.8383604476        3.1368376709
  C        12.7624263677        1.3954397863        3.7963768723
  C        12.2680802231       -0.0140862849        3.2809845072
  C        15.1612486901        3.1588531548       -0.4065380413
  H        15.2614650034        2.8894457174        4.1472625651
  H        13.5744786599        0.8780066816        1.0414687367
  H        16.5839675340        3.5786753581        1.7299422236
  H        15.9635512350        2.5990687410       -0.9205803839
  H        15.3381141841        4.2772543956       -0.4050045947
  H        14.2010556096        3.0160426696       -0.9466595360
  H        13.3523590396        1.1718974083        4.6852267996
  H        11.9553282209        2.1165081625        3.9745160035
  H        13.1994651573       -0.5143491787        2.9943106460
  H        11.7529018384       -0.7652481399        3.9002000548
  H        11.6822814858       -0.0303109681        2.3617514952
  B         5.3822858421        1.9086278788       10.5112672275
  F         6.7778654573        2.3483740153       10.3190581593
  F        11.8056922196        2.9124623317        1.1644111607
  F         5.0900368326        0.7155800159       10.7721574834
  F         4.3523311362        2.8417385337       10.7217840866
  N        13.1694744713       -3.5484477901       -9.4258492691
  C        14.0933946826       -2.6054795212       -9.0194715011
  N        13.7517574917       -1.2589329143       -9.0255365134
  C        12.1995717704       -1.5334878479       -9.4264330910
  C        11.9657318972       -2.8567334889       -9.3760646104
  C        14.0887706808       -5.0338231644       -9.1585154678
  C        14.9114656281       -4.8343637612       -8.0826270838
  C        14.0301720607       -0.3376400880       -7.8608539066
  H        11.0064756974       -3.0667387154       -9.0052996031
  H        15.0102640794       -2.9868401743       -9.1566062257
  H        11.2309165077       -1.1854822341       -9.3134910971
  H        13.1127370816        0.2012626855       -7.4183849424
  H        14.6187519854        0.5380028103       -8.2082873164
  H        14.5549336755       -0.6826567491       -6.9779972705
  H        13.7465212992       -6.0430432087       -9.6252891554
  H        14.6350651703       -4.8021879831      -10.0830605481
  H        15.6326769272       -3.9757357595       -8.0991946134
  H        14.2225533931       -4.7709741215       -7.2444628893
  H        15.4644395743       -5.6889209114       -7.8250574075
      43
 i =       23, time =       11.500, E =     -1113.2219676212
  N        13.8650456080        2.1016015930        2.7617386521
  C        13.9583085789        1.7765929784        1.4488969119
  N        14.9416147679        2.6470963091        0.9314486764
  C        15.6016281746        3.2932247323        1.9743050233
  C        15.0040167934        2.8484054538        3.1443739904
  C        12.7756856733        1.4118990307        3.7993178590
  C        12.3000163232       -0.0103074470        3.2828353307
  C        15.1953193668        3.1617974793       -0.3860561823
  H        15.2909515650        2.9238342800        4.1563655606
  H        13.6118587149        0.8686025289        1.0954796760
  H        16.5979812654        3.6261934259        1.7282398965
  H        15.9981337629        2.5987868229       -0.8940832718
  H        15.3584880418        4.2778486914       -0.3822671812
  H        14.2520521524        3.0237600767       -0.9475826389
  H        13.3627480973        1.2006911496        4.7031311926
  H        11.9717633315        2.1213566593        3.9588854346
  H        13.2553704460       -0.5162942147        3.0302434457
  H        11.7888207847       -0.7508521261        3.9086921124
  H        11.7111443991       -0.0526765463        2.3643225427
  B         5.3965665658        1.9069402745       10.5470220609
  F         6.7888358648        2.3557532041       10.3474499818
  F        11.8303899778        2.9229354645        1.1514639778
  F         5.1014713391        0.7159068718       10.7939578694
  F         4.3494106830        2.8438750922       10.7494923405
  N        13.1912836883       -3.5526199865       -9.4426560040
  C        14.1259078108       -2.6172039656       -9.0570589337
  N        13.7885457932       -1.2591991695       -9.0562845032
  C        12.2368902429       -1.5456366466       -9.4454818318
  C        12.0092185834       -2.8668900543       -9.3883605077
  C        14.1186433546       -5.0450941811       -9.1751441083
  C        14.9220483746       -4.8287362476       -8.1094789591
  C        14.0631163794       -0.3583549458       -7.8965939037
  H        11.0375456786       -3.1106067773       -9.0395896204
  H        15.0535000697       -2.9861974932       -9.1350993240
  H        11.2612733468       -1.1624290957       -9.3442313629
  H        13.1046345652        0.1576787729       -7.4963864973
  H        14.6481459045        0.5221470910       -8.2355922433
  H        14.5857435554       -0.7014414316       -7.0354169864
  H        13.8022894580       -6.0380311939       -9.6512933544
  H        14.6672827486       -4.8236149874      -10.0760294644
  H        15.6687738552       -3.9562192709       -8.0950584338
  H        14.2715313556       -4.8300300992       -7.2707634776
  H        15.4807621187       -5.6766593022       -7.8839191990
      43
 i =       24, time =       12.000, E =     -1113.2216230768
  N        13.8908671070        2.0977227756        2.7768671727
  C        13.9898511186        1.7821524857        1.4576444300
  N        14.9664083433        2.6498609071        0.9430407228
  C        15.6251599536        3.2957818011        1.9777645510
  C        15.0262282572        2.8585720031        3.1514449160
  C        12.7891951113        1.4281598266        3.8016804289
  C        12.3322842963       -0.0064793938        3.2843674009
  C        15.2291353505        3.1646997267       -0.3658803833
  H        15.3206254124        2.9592228682        4.1681196231
  H        13.6462792292        0.8568345080        1.1459179674
  H        16.6118794434        3.6754008500        1.7275335301
  H        16.0324564108        2.5995580264       -0.8670992459
  H        15.3790857351        4.2754072371       -0.3587918398
  H        14.3040553180        3.0316513234       -0.9484575008
  H        13.3729525728        1.2306711543        4.7203407827
  H        11.9885335226        2.1268636998        3.9425577345
  H        13.3107330132       -0.5184519904        3.0672780633
  H        11.8248023422       -0.7342639672        3.9192355787
  H        11.7397868150       -0.0729256154        2.3665995064
  B         5.4111883177        1.9066075809       10.5829038507
  F         6.7992387992        2.3629571601       10.3758835447
  F        11.8552130065        2.9333115909        1.1385073355
  F         5.1128910461        0.7158661223       10.8157606906
  F         4.3468622053        2.8457754839       10.7770724402
  N        13.2137206010       -3.5567128410       -9.4587660886
  C        14.1576790816       -2.6285063529       -9.0953259642
  N        13.8244561422       -1.2602731664       -9.0871436154
  C        12.2747113931       -1.5580501580       -9.4640209469
  C        12.0528600582       -2.8767748661       -9.4008027546
  C        14.1480281377       -5.0562683360       -9.1935523020
  C        14.9331571970       -4.8228439535       -8.1353089429
  C        14.0957853795       -0.3783525830       -7.9324723007
  H        11.0664909132       -3.1582878665       -9.0758533806
  H        15.1050682725       -2.9851530818       -9.1134828071
  H        11.2910049932       -1.1318419955       -9.3742042131
  H        13.0994365388        0.1108723704       -7.5764640543
  H        14.6771621587        0.5047902252       -8.2635607659
  H        14.6174865244       -0.7237281171       -7.0920184590
  H        13.8551221606       -6.0302176624       -9.6720662367
  H        14.7009981579       -4.8441922594      -10.0705868790
  H        15.7020720549       -3.9410594253       -8.0905254633
  H        14.3197255182       -4.8874765009       -7.2929957257
  H        15.5002858855       -5.6689980964       -7.9426194947
      43
 i =       25, time =       12.500, E =     -1113.2188597004
  N        13.9167730870        2.0934466953        2.7924688251
  C        14.0215462840        1.7887738358        1.4667817014
  N        14.9910972135        2.6524108873        0.9549070089
  C        15.6484497176        3.2978983161        1.9815909656
  C        15.0482851100        2.8688602241        3.1580959012
  C        12.8030664867        1.4441240587        3.8035183247
  C        12.3649549542       -0.0026136334        3.2855589981
  C        15.2627096645        3.1675395301       -0.3460556008
  H        15.3501894468        2.9955365934        4.1817873685
  H        13.6778303514        0.8427299331        1.1924299934
  H        16.6250146944        3.7258794891        1.7279569383
  H        16.0667596368        2.6014385430       -0.8396956647
  H        15.4001909068        4.2703933534       -0.3345861202
  H        14.3566317495        3.0395196769       -0.9492704161
  H        13.3825634138        1.2618157633        4.7363546906
  H        12.0048356273        2.1337361995        3.9256121438
  H        13.3645818015       -0.5202858575        3.1051147002
  H        11.8606507038       -0.7157816871        3.9321639887
  H        11.7686161319       -0.0910245182        2.3686245157
  B         5.4261091631        1.9077058456       10.6188670485
  F         6.8090740694        2.3699791486       10.4043685782
  F        11.8801588774        2.9435912095        1.1255459002
  F         5.1242978344        0.7154487720       10.8375680595
  F         4.3447162280        2.8474183639       10.8045334397
  N        13.2369531908       -3.5608036605       -9.4742283906
  C        14.1888503967       -2.6393296048       -9.1342352528
  N        13.8594905125       -1.2622998376       -9.1182166125
  C        12.3128534675       -1.5705610618       -9.4820219007
  C        12.0963523673       -2.8863814831       -9.4133534391
  C        14.1768370573       -5.0672641494       -9.2136736391
  C        14.9450165196       -4.8166566812       -8.1600671316
  C        14.1280500562       -0.3975630824       -7.9685820902
  H        11.0947202547       -3.2088582403       -9.1145207577
  H        15.1631426858       -2.9833246908       -9.0919421859
  H        11.3220871233       -1.0952888221       -9.4035815160
  H        13.0980995104        0.0611195011       -7.6578873838
  H        14.7057864031        0.4862312533       -8.2922485282
  H        14.6507023364       -0.7499046256       -7.1463224708
  H        13.9042751697       -6.0210048397       -9.6879514031
  H        14.7370566176       -4.8630878121      -10.0683368591
  H        15.7316463099       -3.9311526388       -8.0857475808
  H        14.3660125751       -4.9431162958       -7.3097459392
  H        15.5235865047       -5.6663043891       -8.0012708865
      43
 i =       26, time =       13.000, E =     -1113.2136208274
  N        13.9428039481        2.0888503276        2.8085338657
  C        14.0533061605        1.7963243667        1.4763442543
  N        15.0156818298        2.6547381664        0.9670272347
  C        15.6715489813        3.2996462869        1.9858253645
  C        15.0702168408        2.8792713013        3.1643917564
  C        12.8174019069        1.4597047376        3.8048873509
  C        12.3980836644        0.0012829208        3.2863868915
  C        15.2960528802        3.1702858261       -0.3266188190
  H        15.3792069878        3.0325062449        4.1963821450
  H        13.7068627208        0.8269642758        1.2348527385
  H        16.6366507971        3.7770043492        1.7296824548
  H        16.1012713450        2.6044554319       -0.8119010688
  H        15.4220264595        4.2634531085       -0.3095989145
  H        14.4092629361        3.0471666523       -0.9500499254
  H        13.3911930089        1.2939883334        4.7507336685
  H        12.0199403579        2.1425856441        3.9081109492
  H        13.4160076243       -0.5213058036        3.1433583654
  H        11.8960699111       -0.6956617362        3.9477231957
  H        11.7979457241       -0.1069160326        2.3704882026
  B         5.4412776516        1.9102541150       10.6548841446
  F         6.8183430592        2.3768146734       10.4329113381
  F        11.9052290157        2.9537755439        1.1125831242
  F         5.1356960072        0.7146595038       10.8593801435
  F         4.3429996714        2.8487877144       10.8318784911
  N        13.2611559057       -3.5649776291       -9.4890950559
  C        14.2196663092       -2.6496454449       -9.1737164364
  N        13.8936470146       -1.2654170978       -9.1496033992
  C        12.3511427260       -1.5829828343       -9.4994658035
  C        12.1393710388       -2.8957130217       -9.4259795984
  C        14.2050082029       -5.0779702184       -9.2353946890
  C        14.9577973517       -4.8102107797       -8.1836635844
  C        14.1598083867       -0.4159441842       -8.0049956526
  H        11.1237155093       -3.2613640882       -9.1559075481
  H        15.2249014716       -2.9800501738       -9.0708523307
  H        11.3564254149       -1.0544066096       -9.4325282828
  H        13.1014284468        0.0088767272       -7.7397965333
  H        14.7340771951        0.4668387795       -8.3216851690
  H        14.6857031869       -0.7802237858       -7.1971717597
  H        13.9489622103       -6.0120925586       -9.6995347219
  H        14.7761416370       -4.8796039732      -10.0707613020
  H        15.7568635187       -3.9270751379       -8.0809042531
  H        14.4097570123       -4.9969323440       -7.3203066054
  H        15.5508139855       -5.6683257960       -8.0600611943
      43
 i =       27, time =       13.500, E =     -1113.2061629978
  N        13.9689978439        2.0840127771        2.8250462604
  C        14.0850231126        1.8046202555        1.4863536196
  N        15.0401675662        2.6568400280        0.9793774646
  C        15.6945158528        3.3011100688        1.9905064245
  C        15.0920529670        2.8898089266        3.1703993981
  C        12.8322834518        1.4748345876        3.8058428841
  C        12.4317100767        0.0052055107        3.2868312756
  C        15.3291758051        3.1728978234       -0.3076022758
  H        15.4073258508        3.0699314986        4.2108189427
  H        13.7339618674        0.8107134744        1.2731702911
  H        16.6460570374        3.8281380534        1.7328666796
  H        16.1362750018        2.6085917661       -0.7838176027
  H        15.4448111345        4.2553938013       -0.2838996966
  H        14.4614895078        3.0543919645       -0.9508520897
  H        13.3985300279        1.3271472647        4.7631629541
  H        12.0333259779        2.1538320982        3.8901037721
  H        13.4642853897       -0.5211110045        3.1814070632
  H        11.9309245055       -0.6740449678        3.9660404269
  H        11.8281147062       -0.1205988993        2.3722900180
  B         5.4566469995        1.9142458441       10.6909369040
  F         6.8270483430        2.3834621321       10.4615224029
  F        11.9304256479        2.9638662199        1.0996218517
  F         5.1470928503        0.7135166217       10.8811990917
  F         4.3417372681        2.8498716946       10.8591137595
  N        13.2864963424       -3.5693239279       -9.5034193491
  C        14.2504131475       -2.6594357793       -9.2136594514
  N        13.9269237226       -1.2697504248       -9.1814005288
  C        12.3894301330       -1.5951253310       -9.5163440564
  C        12.1815909408       -2.9047780007       -9.4386583299
  C        14.2325214542       -5.0882422976       -9.2585767180
  C        14.9716113469       -4.8036159850       -8.2059640825
  C        14.1909926878       -0.4334884609       -8.0417488397
  H        11.1547913290       -3.3146999485       -9.2001214290
  H        15.2872362164       -2.9746626405       -9.0508956388
  H        11.3955912954       -1.0109607925       -9.4611907676
  H        13.1100029778       -0.0452524157       -7.8211906936
  H        14.7620630075        0.4469796427       -8.3518427783
  H        14.7225684932       -0.8147892968       -7.2439350643
  H        13.9884435446       -6.0054084748       -9.7075958154
  H        14.8188024128       -4.8932334042      -10.0789766770
  H        15.7772895196       -3.9291023647       -8.0761768361
  H        14.4510328562       -5.0489703684       -7.3249127831
  H        15.5817624525       -5.6742512887       -8.1191813513
      43
 i =       28, time =       14.000, E =     -1113.1969447709
  N        13.9953952052        2.0790154351        2.8419848427
  C        14.1165796246        1.8134516748        1.4968265614
  N        15.0645611860        2.6587155597        0.9919281772
  C        15.7174078477        3.3023816647        1.9956716711
  C        15.1138188254        2.9004764714        3.1761761247
  C        12.8477635455        1.4894711102        3.8064366146
  C        12.4658521318        0.0091509985        3.2868815569
  C        15.3620837863        3.1753273064       -0.2890333544
  H        15.4341723286        3.1074772650        4.2240208869
  H        13.7597058956        0.7953939449        1.3073780636
  H        16.6526063444        3.8785705809        1.7376678521
  H        16.1720586446        2.6137982625       -0.7555609612
  H        15.4688304071        4.2471259846       -0.2575154627
  H        14.5128935717        3.0610222995       -0.9517133050
  H        13.4043406034        1.3610852858        4.7734810421
  H        12.0447526146        2.1676392730        3.8715605590
  H        13.5088673200       -0.5193903983        3.2186066771
  H        11.9650562191       -0.6510461248        3.9870819482
  H        11.8594232571       -0.1321129260        2.3741405040
  B         5.4721674543        1.9196406517       10.7270106706
  F         6.8351935344        2.3899209864       10.4902079519
  F        11.9557499772        2.9738661605        1.0866644539
  F         5.1584970617        0.7120525152       10.9030233207
  F         4.3409514259        2.8506609032       10.8862490169
  N        13.3131313207       -3.5739319169       -9.5172570731
  C        14.2813651894       -2.6686769350       -9.2539212083
  N        13.9593163280       -1.2754138730       -9.2136890343
  C        12.4275986006       -1.6068042324       -9.5326569466
  C        12.2227043570       -2.9135894528       -9.4513786903
  C        14.2594099608       -5.0979069419       -9.2830795069
  C        14.9865150650       -4.7970516562       -8.2268069340
  C        14.2215839531       -0.4502277630       -8.0788292281
  H        11.1890569107       -3.3677649607       -9.2470979044
  H        15.3473223881       -2.9666753927       -9.0330149984
  H        11.4407722848       -0.9665753629       -9.4895565721
  H        13.1242001780       -0.1005989312       -7.9010353085
  H        14.7898835487        0.4271105307       -8.3827782164
  H        14.7610128556       -0.8533076790       -7.2865376951
  H        14.0219376534       -6.0029737631       -9.7130376636
  H        14.8651492544       -4.9036870211      -10.0935174687
  H        15.7927295297       -3.9372306130       -8.0717565872
  H        14.4903101910       -5.0990089417       -7.3246558887
  H        15.6158300785       -5.6828674200       -8.1788220475
      43
 i =       29, time =       14.500, E =     -1113.1874114390
  N        14.0220369656        2.0739379438        2.8593225683
  C        14.1478573660        1.8226034621        1.5077803072
  N        15.0888698351        2.6603668631        1.0046441879
  C        15.7402768550        3.3035570204        2.0013582576
  C        15.1355332573        2.9112765977        3.1817607006
  C        12.8638603928        1.5036006799        3.8067139629
  C        12.5005104473        0.0131171495        3.2865434191
  C        15.3947822415        3.1775230617       -0.2709359228
  H        15.4593941182        3.1448836177        4.2350496652
  H        13.7847003472        0.7824415061        1.3375016872
  H        16.6557973567        3.9275729187        1.7442102377
  H        16.2088921925        2.6199882771       -0.7271724255
  H        15.4942729284        4.2395990164       -0.2304059161
  H        14.5630896424        3.0669081231       -0.9526667207
  H        13.4084963707        1.3956391448        4.7817029235
  H        12.0542711296        2.1838796494        3.8523502801
  H        13.5493397219       -0.5159259169        3.2541203812
  H        11.9984394091       -0.6267127862        4.0106953107
  H        11.8920478129       -0.1415418075        2.3761443290
  B         5.4877672477        1.9263762519       10.7630684079
  F         6.8427833697        2.3961947574       10.5189774573
  F        11.9812029073        2.9837766507        1.0737148696
  F         5.1699216548        0.7103123276       10.9248499690
  F         4.3406618600        2.8511503914       10.9132905335
  N        13.3412056251       -3.5788852822       -9.5306661028
  C        14.3127643905       -2.6773380346       -9.2943398847
  N        13.9908235170       -1.2825076979       -9.2465380275
  C        12.4655643070       -1.6178526299       -9.5484138342
  C        12.2624389859       -2.9221631403       -9.4641408832
  C        14.2857633681       -5.1067807741       -9.3087739627
  C        15.0025201058       -4.7907519301       -8.2460370932
  C        14.2516101132       -0.4662307120       -8.1161791511
  H        11.2273296816       -3.4195668598       -9.2965676340
  H        15.4028970452       -2.9558362194       -9.0182006600
  H        11.4927374442       -0.9228224465       -9.5176331875
  H        13.1441408625       -0.1563229123       -7.9782898752
  H        14.8176989829        0.4077135498       -8.4144399632
  H        14.8003931154       -0.8952528557       -7.3255152811
  H        14.0489162981       -6.0066356179       -9.7167181184
  H        14.9148581378       -4.9109387769      -10.1142899922
  H        15.8032371108       -3.9511715519       -8.0678330454
  H        14.5283398973       -5.1466867750       -7.3211615575
  H        15.6521974449       -5.6927847074       -8.2390378210
      43
 i =       30, time =       15.000, E =     -1113.1785485777
  N        14.0489617133        2.0688596112        2.8770180130
  C        14.1787426931        1.8318725841        1.5192337830
  N        15.1131050108        2.6618016619        1.0174863418
  C        15.7631658441        3.3047317602        2.0076024753
  C        15.1572089520        2.9222095781        3.1871730911
  C        12.8805588679        1.5172364519        3.8067123908
  C        12.5356639972        0.0171034121        3.2858453092
  C        15.4272703530        3.1794380124       -0.2533343968
  H        15.4827792110        3.1818383947        4.2431307356
  H        13.8095152330        0.7731082315        1.3634545753
  H        16.6553045867        3.9745009400        1.7525764852
  H        16.2470629437        2.6270824388       -0.6987625970
  H        15.5212298540        4.2336959869       -0.2026495195
  H        14.6118234258        3.0719327913       -0.9537137234
  H        13.4109360677        1.4305999249        4.7879891144
  H        12.0622460559        2.2021645204        3.8323277761
  H        13.5855254657       -0.5105930646        3.2872177599
  H        12.0311236341       -0.6009929931        4.0365045564
  H        11.9261789138       -0.1489702626        2.3783752308
  B         5.5033688115        1.9343637662       10.7991157268
  F         6.8498238502        2.4022882286       10.5478396130
  F        12.0067876475        2.9935989698        1.0607759621
  F         5.1813826287        0.7083507726       10.9466761682
  F         4.3408866087        2.8513376108       10.9402479266
  N        13.3708338751       -3.5842574063       -9.5437059787
  C        14.3447987633       -2.6853830590       -9.3347520752
  N        14.0214449945       -1.2911161959       -9.2800028122
  C        12.5032719245       -1.6281252530       -9.5636306234
  C        12.3005689451       -2.9305190847       -9.4769539054
  C        14.3117140292       -5.1147003155       -9.3355616219
  C        15.0196013812       -4.7849840744       -8.2635413698
  C        14.2811417298       -0.4815951592       -8.1537079435
  H        11.2701036889       -3.4691346650       -9.3481056053
  H        15.4523123246       -2.9421216306       -9.0073493008
  H        11.5519187727       -0.8810264675       -9.5453827605
  H        13.1696645872       -0.2114721177       -8.0518989429
  H        14.8456332333        0.3891976225       -8.4468048240
  H        14.8398448288       -0.9397517639       -7.3617759947
  H        14.0689699404       -6.0176711518       -9.7192841334
  H        14.9670381890       -4.9152358267      -10.1405794023
  H        15.8091018410       -3.9703003755       -8.0645739749
  H        14.5657889398       -5.1915022635       -7.3162496444
  H        15.6900142285       -5.7026293577       -8.2996453478
      43
 i =       31, time =       15.500, E =     -1113.1714424750
  N        14.0762073791        2.0638585047        2.8950064114
  C        14.2091319943        1.8410770123        1.5312075564
  N        15.1372806451        2.6630300659        1.0304131875
  C        15.7861072548        3.3059971818        2.0144385816
  C        15.1788506723        2.9332726095        3.1924187524
  C        12.8978162127        1.5304132601        3.8064590128
  C        12.5712751050        0.0211129744        3.2848418601
  C        15.4595472461        3.1810353126       -0.2362540997
  H        15.5041418562        3.2180927588        4.2476789581
  H        13.8345392477        0.7683737544        1.3852116849
  H        16.6509592867        4.0187305518        1.7628103870
  H        16.2867725548        2.6349756428       -0.6703970400
  H        15.5498329046        4.2301467771       -0.1743016151
  H        14.6589466361        3.0760274626       -0.9547948502
  H        13.4117003193        1.4657033054        4.7926203875
  H        12.0692975604        2.2219338069        3.8114114917
  H        13.6173686152       -0.5033498128        3.3172400744
  H        12.0631971854       -0.5737609055        4.0638905389
  H        11.9618474974       -0.1545132005        2.3808745064
  B         5.5189016323        1.9434821621       10.8351076605
  F         6.8563233478        2.4082086613       10.5767983404
  F        12.0325030718        3.0033332069        1.0478509240
  F         5.1928988966        0.7062298569       10.9685002829
  F         4.3416420972        2.8512214799       10.9671299776
  N        13.4020977366       -3.5901043637       -9.5564319134
  C        14.3776135425       -2.6927774722       -9.3750060532
  N        14.0511872965       -1.3013063247       -9.3141222143
  C        12.5406922130       -1.6375051174       -9.5783280339
  C        12.3369262300       -2.9386814789       -9.4898336581
  C        14.3374165599       -5.1215580610       -9.3633842120
  C        15.0376998979       -4.7800331191       -8.2792691521
  C        14.3102838788       -0.4964391743       -8.1913113868
  H        11.3176047875       -3.5156407438       -9.4012770174
  H        15.4945452680       -2.9257080134       -9.0012263376
  H        11.6183751825       -0.8424045639       -9.5726775948
  H        13.2003161658       -0.2651715739       -8.1208965396
  H        14.8738588807        0.3719210202       -8.4798391154
  H        14.8783993536       -0.9858213984       -7.3964610870
  H        14.0820105578       -6.0364423207       -9.7210132058
  H        15.0204721650       -4.9170537922      -10.1712393290
  H        15.8109025029       -3.9936149654       -8.0621047309
  H        14.6032653148       -5.2328716621       -7.3116604728
  H        15.7284141595       -5.7111908102       -8.3603120532
      43
 i =       32, time =       16.000, E =     -1113.1662055704
  N        14.1038095733        2.0590087917        2.9131953962
  C        14.2389341070        1.8500590858        1.5437209014
  N        15.1614102323        2.6640627530        1.0433836319
  C        15.8091208344        3.3074369593        2.0218979308
  C        15.2004550711        2.9444588800        3.1974958076
  C        12.9155707912        1.5431801135        3.8059693327
  C        12.6072889478        0.0251563424        3.2836137033
  C        15.4916134183        3.1822970458       -0.2197201842
  H        15.5233297579        3.2534227384        4.2483233580
  H        13.8600803932        0.7689359522        1.4027294747
  H        16.6427861866        4.0597829679        1.7749085863
  H        16.3281963694        2.6435823798       -0.6420671337
  H        15.5800972289        4.2294130957       -0.1453775813
  H        14.7043926763        3.0791410114       -0.9558141428
  H        13.4108807853        1.5007404003        4.7959825146
  H        12.0761880373        2.2424451073        3.7895788190
  H        13.6450784364       -0.4942713169        3.3437926089
  H        12.0948664503       -0.5449524929        4.0920827868
  H        11.9990603861       -0.1582738722        2.3836364835
  B         5.5343039175        1.9535933962       10.8710242556
  F         6.8622932386        2.4139635060       10.6058607898
  F        12.0583508681        3.0129787858        1.0349421476
  F         5.2044903592        0.7040163703       10.9903201947
  F         4.3429423350        2.8508041316       10.9939431465
  N        13.4350477315       -3.5964597475       -9.5688927847
  C        14.4113069264       -2.6994922080       -9.4149665437
  N        14.0800605828       -1.3131265039       -9.3489282242
  C        12.5778162607       -1.6459055948       -9.5925316914
  C        12.3714107452       -2.9466806422       -9.5027989433
  C        14.3630192534       -5.1273268924       -9.3922021357
  C        15.0567212564       -4.7761914521       -8.2932412379
  C        14.3391601017       -0.5108854779       -8.2288869658
  H        11.3697572621       -3.5584010056       -9.4555092692
  H        15.5290814854       -2.9069264145       -9.0004384672
  H        11.6918831049       -0.8079030217       -9.5994288612
  H        13.2354516260       -0.3164612533       -8.1843836765
  H        14.9024937470        0.3561601133       -8.5133918791
  H        14.9151317705       -1.0323233180       -7.4306618720
  H        14.0883949494       -6.0622013570       -9.7217877003
  H        15.0737528361       -4.9170178218      -10.2050366252
  H        15.8096002507       -4.0197239728       -8.0604598407
  H        14.6410759207       -5.2703405000       -7.3088911380
  H        15.7666985421       -5.7175007574       -8.4206099066
      43
 i =       33, time =       16.500, E =     -1113.1619560858
  N        14.1318009646        2.0543817012        2.9314620602
  C        14.2680709653        1.8586872063        1.5567904003
  N        15.1855115239        2.6649148585        1.0563561804
  C        15.8322142540        3.3091244482        2.0300065108
  C        15.2220121234        2.9557564333        3.2024017540
  C        12.9337518562        1.5555911256        3.8052452772
  C        12.6436362778        0.0292552101        3.2822653630
  C        15.5234682160        3.1832283554       -0.2037594077
  H        15.5403330452        3.2876420721        4.2449141414
  H        13.8863766756        0.7752219026        1.4159306598
  H        16.6309638296        4.0972541402        1.7887917116
  H        16.3713846426        2.6528454550       -0.6138376996
  H        15.6119564014        4.2316234945       -0.1160425451
  H        14.7482322503        3.0812665436       -0.9566107130
  H        13.4086279049        1.5354139436        4.7985336359
  H        12.0837458002        2.2628968472        3.7667571932
  H        13.6690192550       -0.4835287187        3.3667697291
  H        12.1262813463       -0.5145130443        4.1201694893
  H        12.0377042503       -0.1603952077        2.3866055983
  B         5.5495105028        1.9645484444       10.9068007614
  F         6.8677486632        2.4195631105       10.6350323226
  F        12.0843337366        3.0225352709        1.0220528193
  F         5.2161755226        0.7017779009       11.0121355016
  F         4.3448002962        2.8500887048       11.0206981891
  N        13.4696847008       -3.6033324346       -9.5811301893
  C        14.4459384661       -2.7055086068       -9.4545150854
  N        14.1080776246       -1.3266024796       -9.3844348561
  C        12.6146517117       -1.6532733572       -9.6062718823
  C        12.4039909046       -2.9545523599       -9.5158701955
  C        14.3886435553       -5.1320586183       -9.4219767457
  C        15.0765316747       -4.7737563863       -8.3055471150
  C        14.3679094919       -0.5250529336       -8.2663468393
  H        11.4262110748       -3.5968294281       -9.5102561205
  H        15.5557982459       -2.8862549779       -9.0054281885
  H        11.7719793613       -0.7783306822       -9.6255347779
  H        13.2741294143       -0.3643721037       -8.2415429231
  H        14.9315732441        0.3420960296       -8.5474140459
  H        14.9492501064       -1.0782373977       -7.4653886696
  H        14.0888542627       -6.0931727305       -9.7212143563
  H        15.1254135875       -4.9158128743      -10.2406892718
  H        15.8066100436       -4.0467290127       -8.0595042093
  H        14.6794479812       -5.3034624818       -7.3091443026
  H        15.8042595733       -5.7207909186       -8.4800057448
      43
 i =       34, time =       17.000, E =     -1113.1583099713
  N        14.1602127236        2.0500436494        2.9496471266
  C        14.2964809589        1.8668571546        1.5704286442
  N        15.2096063957        2.6656045385        1.0692910771
  C        15.8553831905        3.3111197035        2.0387830457
  C        15.2435047182        2.9671472188        3.2071398090
  C        12.9522885176        1.5676996820        3.8042770798
  C        12.6802333242        0.0334442395        3.2809183459
  C        15.5551198987        3.1838587740       -0.1883952635
  H        15.5552305731        3.3206722196        4.2375722492
  H        13.9134759982        0.7873840961        1.4247473730
  H        16.6158302042        4.1309376462        1.8043316895
  H        16.4163178938        2.6627409875       -0.5856787263
  H        15.6453605642        4.2365556622       -0.0864520501
  H        14.7905735043        3.0824216680       -0.9569912627
  H        13.4051270904        1.5695571430        4.8007742388
  H        12.0927647676        2.2825537735        3.7429079910
  H        13.6897973650       -0.4714088512        3.3861518375
  H        12.1576637256       -0.4824094940        4.1471036647
  H        12.0776133187       -0.1610182252        2.3896931738
  B         5.5644046068        1.9761895228       10.9424677830
  F         6.8727081102        2.4250178868       10.6643164649
  F        12.1104503218        3.0320035707        1.0091849200
  F         5.2279717848        0.6995798881       11.0339491109
  F         4.3472274488        2.8490793767       11.0474043419
  N        13.5059796094       -3.6107054651       -9.5931819829
  C        14.4815300442       -2.7108202203       -9.4935481071
  N        14.1352592221       -1.3417370771       -9.4206392700
  C        12.6512217897       -1.6595916857       -9.6195831830
  C        12.4347111918       -2.9623359392       -9.5290683290
  C        14.4143731672       -5.1358605767       -9.4526540506
  C        15.0969587910       -4.7730268913       -8.3163410457
  C        14.3966804164       -0.5390469874       -8.3036212574
  H        11.4864104035       -3.6305821698       -9.5650093936
  H        15.5749645358       -2.8642872675       -9.0164788524
  H        11.8579741505       -0.7542004429       -9.6508367740
  H        13.3152560134       -0.4080847290       -8.2915562031
  H        14.9611498005        0.3297632195       -8.5817145733
  H        14.9801797924       -1.1225693118       -7.5014116801
  H        14.0844174890       -6.1268821383       -9.7188439978
  H        15.1741556622       -4.9141105229      -10.2770959659
  H        15.8037853251       -4.0722618293       -8.0589123440
  H        14.7183746506       -5.3319954711       -7.3133172608
  H        15.8406843918       -5.7205339050       -8.5378600928
      43
 i =       35, time =       17.500, E =     -1113.1545893373
  N        14.1890710406        2.0460564532        2.9675565599
  C        14.3241204780        1.8744934824        1.5846423186
  N        15.2337111214        2.6661493279        1.0821492407
  C        15.8786108555        3.3134668621        2.0482379033
  C        15.2649078685        2.9786055619        3.2117224296
  C        12.9711172213        1.5795520837        3.8030465465
  C        12.7169821608        0.0377745411        3.2797031141
  C        15.5865810571        3.1842391816       -0.1736472861
  H        15.5681229135        3.3524483246        4.2266519033
  H        13.9413339427        0.8052981714        1.4291590791
  H        16.5978956149        4.1607378313        1.8213665722
  H        16.4628665349        2.6732856527       -0.5575201979
  H        15.6800890732        4.2436732292       -0.0567755129
  H        14.8316331827        3.0826478194       -0.9567366467
  H        13.4005627553        1.6029279814        4.8032134570
  H        12.1039276299        2.3007883074        3.7180863124
  H        13.7082707907       -0.4582858647        3.4020648914
  H        12.1891777245       -0.4487773317        4.1718945701
  H        12.1185401226       -0.1603117498        2.3927588046
  B         5.5788842878        1.9883567091       10.9779808514
  F         6.8771926205        2.4303392361       10.6937199561
  F        12.1366993554        3.0413859513        0.9963415634
  F         5.2398936587        0.6974861810       11.0557637496
  F         4.3502335378        2.8477832913       11.0740699014
  N        13.5438568921       -3.6185349528       -9.6050864947
  C        14.5180628632       -2.7154336555       -9.5319778787
  N        14.1616273462       -1.3585090016       -9.4575130054
  C        12.6875611461       -1.6648815798       -9.6325065813
  C        12.4636824846       -2.9700714304       -9.5424126904
  C        14.4402526075       -5.1388631887       -9.4841389826
  C        15.1178089156       -4.7742916773       -8.3258276132
  C        14.4256211187       -0.5529552576       -8.3406639863
  H        11.5495320859       -3.6594609783       -9.6192224542
  H        15.5872116475       -2.8416670889       -9.0336936253
  H        11.9489458662       -0.7358037786       -9.6752677802
  H        13.3575499018       -0.4467732120       -8.3337901492
  H        14.9911424669        0.3190454014       -8.6161935661
  H        15.0074996908       -1.1644773847       -7.5393232992
  H        14.0762826190       -6.1606776849       -9.7143520168
  H        15.2189367433       -4.9125246215      -10.3133269641
  H        15.8032796867       -4.0937247864       -8.0581656722
  H        14.7577924979       -5.3557941857       -7.3220229841
  H        15.8756652595       -5.7163915007       -8.5935249703
      43
 i =       36, time =       18.000, E =     -1113.1516362655
  N        14.2183957989        2.0424769442        2.9849772710
  C        14.3509660137        1.8815514935        1.5994317516
  N        15.2578450368        2.6665668378        1.0948965413
  C        15.9018682428        3.3161928568        2.0583719327
  C        15.2861901904        2.9900981860        3.2161709532
  C        12.9901869921        1.5911862659        3.8015298763
  C        12.7537723456        0.0423133977        3.2787509839
  C        15.6178742951        3.1844346901       -0.1595297919
  H        15.5791640907        3.3830947190        4.2127675432
  H        13.9698209709        0.8285534560        1.4291584426
  H        16.5778107608        4.1868064967        1.8397247380
  H        16.5107912551        2.6845155998       -0.5293361070
  H        15.7159914588        4.2522167589       -0.0273279011
  H        14.8716139131        3.0820002125       -0.9556258029
  H        13.3951366556        1.6353645069        4.8063063982
  H        12.1178087832        2.3170537166        3.6923551058
  H        13.7255194094       -0.4446299837        3.4147693650
  H        12.2209214875       -0.4137801616        4.1936161414
  H        12.1602064272       -0.1584421053        2.3956600935
  B         5.5928866943        2.0009282239       11.0133260965
  F         6.8812266706        2.4355400569       10.7232438205
  F        12.1630821486        3.0506827820        0.9835258386
  F         5.2519560012        0.6955564660       11.0775839180
  F         4.3538273431        2.8462076635       11.1007044611
  N        13.5832176911       -3.6267556786       -9.6168807257
  C        14.5554816002       -2.7193713850       -9.5697374802
  N        14.1872095672       -1.3768659486       -9.4950061913
  C        12.7237168334       -1.6692063948       -9.6450898126
  C        12.4910831248       -2.9777909320       -9.5559204903
  C        14.4662910170       -5.1411918743       -9.5163019815
  C        15.1388988748       -4.7778007703       -8.3342419693
  C        14.4548803747       -0.5668469176       -8.3774530572
  H        11.6145133793       -3.6834677107       -9.6724785347
  H        15.5935379650       -2.8190462261       -9.0569599578
  H        12.0437589158       -0.7231563516       -9.6988001522
  H        13.3997294602       -0.4798999205       -8.3678083436
  H        15.0214177846        0.3096990590       -8.6506750185
  H        15.0310535692       -1.2032627464       -7.5794712834
  H        14.0657037886       -6.1920317480       -9.7076419400
  H        15.2588751802       -4.9115840175      -10.3486679841
  H        15.8072066254       -4.1085696812       -8.0566299868
  H        14.7975024531       -5.3748105221       -7.3356179319
  H        15.9090879933       -5.7082139981       -8.6464039726
      43
 i =       37, time =       18.500, E =     -1113.1497293760
  N        14.2482014914        2.0393546971        3.0017032642
  C        14.3770167212        1.8880205905        1.6147899548
  N        15.2820291098        2.6668775863        1.1075037207
  C        15.9251177576        3.3193060815        2.0691753330
  C        15.3073154295        3.0015828818        3.2205139260
  C        13.0094627531        1.6026302429        3.7997027578
  C        12.7904792768        0.0471422348        3.2781866242
  C        15.6490299595        3.1845167584       -0.1460478476
  H        15.5885552935        3.4127831037        4.1967710003
  H        13.9986080700        0.8564522270        1.4247461762
  H        16.5563296503        4.2094422367        1.8592169642
  H        16.5597929487        2.6964672276       -0.5010253363
  H        15.7527834324        4.2613110915        0.0016312076
  H        14.9107617174        3.0805438777       -0.9534599385
  H        13.3889960971        1.6667510957        4.8104144627
  H        12.1348185797        2.3309327691        3.6657140209
  H        13.7428324230       -0.4310120359        3.4246055522
  H        12.2530165766       -0.3777092168        4.2114878441
  H        12.2022840395       -0.1555870284        2.3982224549
  B         5.6063317179        2.0137727383       11.0484823327
  F         6.8848360529        2.4406346149       10.7528910186
  F        12.1895986903        3.0598957536        0.9707410262
  F         5.2641732576        0.6938445444       11.0994140575
  F         4.3580163741        2.8443607401       11.1273148843
  N        13.6239298949       -3.6352839537       -9.6286049389
  C        14.5936825281       -2.7226710130       -9.6067918002
  N        14.2120375338       -1.3967227956       -9.5330465943
  C        12.7597457105       -1.6726723286       -9.6573859531
  C        12.5171444391       -2.9855145105       -9.5696050097
  C        14.4924678552       -5.1429503536       -9.5489835982
  C        15.1601033555       -4.7837239016       -8.3418234391
  C        14.4845899358       -0.5807736637       -8.4139896896
  H        11.6800869080       -3.7028942449       -9.7245200913
  H        15.5953630766       -2.7971813459       -9.0858931535
  H        12.1410811058       -0.7159265091       -9.7213901048
  H        13.4405355065       -0.5069612973       -8.3932758848
  H        15.0518507839        0.3014023354       -8.6850117379
  H        15.0508147278       -1.2383551864       -7.6220205037
  H        14.0538986012       -6.2188296941       -9.6988625684
  H        15.2934252980       -4.9117315858      -10.3825924880
  H        15.8170900166       -4.1148546044       -8.0537789359
  H        14.8372838460       -5.3892089898       -7.3542454139
  H        15.9408798341       -5.6959485087       -8.6958536390
      43
 i =       38, time =       19.000, E =     -1113.1489225760
  N        14.2784939021        2.0367355728        3.0175597399
  C        14.4022968079        1.8939257055        1.6307018655
  N        15.3062816798        2.6670999057        1.1199507592
  C        15.9483149450        3.3227961773        2.0806275508
  C        15.3282422324        3.0130079427        3.2247842474
  C        13.0289272710        1.6139010072        3.7975463503
  C        12.8269731058        0.0523530958        3.2781194741
  C        15.6800853146        3.1845550515       -0.1331974481
  H        15.5965680288        3.4417835752        4.1797622845
  H        14.0272864635        0.8880335542        1.4159363739
  H        16.5342385733        4.2291356905        1.8795527697
  H        16.6094363170        2.7091757215       -0.4725071993
  H        15.7902254301        4.2700633534        0.0297726354
  H        14.9492809416        3.0783461309       -0.9500794031
  H        13.3822753935        1.6968950130        4.8157422816
  H        12.1551924615        2.3421443041        3.6382218209
  H        13.7616381905       -0.4180967343        3.4319670756
  H        12.2854253829       -0.3409546650        4.2249792039
  H        12.2444927614       -0.1519004431        2.4003099928
  B         5.6191340535        2.0267564730       11.0834112923
  F         6.8880500816        2.4456386576       10.7826645119
  F        12.2162506904        3.0690256190        0.9579892458
  F         5.2765595973        0.6923991954       11.1212598615
  F         4.3628074297        2.8422535220       11.1539102469
  N        13.6658510888       -3.6440287225       -9.6403027192
  C        14.6325159900       -2.7253884359       -9.6431480515
  N        14.2361409098       -1.4179660956       -9.5715461453
  C        12.7957128222       -1.6754324201       -9.6694522919
  C        12.5421361253       -2.9932433521       -9.5834735815
  C        14.5187378969       -5.1442159130       -9.5820030614
  C        15.1813974986       -4.7921051177       -8.3487895405
  C        14.5148537742       -0.5947711182       -8.4502990415
  H        11.7448519918       -3.7182394525       -9.7751571706
  H        15.5946385568       -2.7768382393       -9.1198969044
  H        12.2393277599       -0.7133726418       -9.7430741403
  H        13.4789867372       -0.5277506173       -8.4100845123
  H        15.0822274833        0.2937677897       -8.7190838065
  H        15.0669434445       -1.2693583716       -7.6669434133
  H        14.0419900837       -6.2394112947       -9.6883669997
  H        15.3221990085       -4.9133150895      -10.4147187197
  H        15.8333541745       -4.1117788061       -8.0494477664
  H        14.8768090067       -5.3993206228       -7.3777821514
  H        15.9711341811       -5.6796878434       -8.7412616606
      43
 i =       39, time =       19.500, E =     -1113.1472018234
  N        14.3092717401        2.0346563141        3.0324172486
  C        14.4268552451        1.8993271996        1.6471448861
  N        15.3306174023        2.6672508828        1.1322235234
  C        15.9714111276        3.3266350025        2.0926983679
  C        15.3489261362        3.0243138417        3.2290182508
  C        13.0485816665        1.6250066738        3.7950511597
  C        12.8631229277        0.0580416105        3.2786403689
  C        15.7110844364        3.1846129346       -0.1209639255
  H        15.6034964735        3.4705343464        4.1629754685
  H        14.0553162593        0.9220129056        1.4026948429
  H        16.5123979593        4.2465895492        1.9004152529
  H        16.6592844709        2.7226501516       -0.4437855784
  H        15.8279944372        4.2776474504        0.0567050319
  H        14.9873737740        3.0754757559       -0.9453771390
  H        13.3750654227        1.7257535432        4.8223117268
  H        12.1790005209        2.3505895869        3.6099452979
  H        13.7834165799       -0.4065696416        3.4372663770
  H        12.3181212145       -0.3039402479        4.2337921046
  H        12.2865009335       -0.1475336426        2.4017897543
  B         5.6312229057        2.0397621873       11.1181102789
  F         6.8909004363        2.4505682838       10.8125611031
  F        12.2430412803        3.0780733062        0.9452731807
  F         5.2891259922        0.6912636461       11.1431287178
  F         4.3682064738        2.8398966275       11.1805013961
  N        13.7088238871       -3.6528960289       -9.6520180623
  C        14.6717756807       -2.7275992650       -9.6788636041
  N        14.2595528139       -1.4404532666       -9.6104072384
  C        12.8316868009       -1.6776855379       -9.6813482599
  C        12.5663551300       -3.0009579163       -9.5975269258
  C        14.5450325289       -5.1450419351       -9.6151770074
  C        15.2028724570       -4.8028429767       -8.3553253204
  C        14.5457360413       -0.6088595204       -8.4864260635
  H        11.8073495322       -3.7302012268       -9.8244565738
  H        15.5939106654       -2.7586712072       -9.1578910087
  H        12.3367313024       -0.7143103004       -9.7640111831
  H        13.5144661408       -0.5422332087       -8.4183873428
  H        15.1124283455        0.2864022639       -8.7527528489
  H        15.0798105784       -1.2960851027       -7.7140749426
  H        14.0309975605       -6.2525390450       -9.6766720577
  H        15.3451488873       -4.9166060014      -10.4448951147
  H        15.8551546901       -4.0998890683       -8.0439750572
  H        14.9157278259       -5.4056563503       -7.4057836048
  H        16.0000003789       -5.6596223902       -8.7821099849
      43
 i =       40, time =       20.000, E =     -1113.1432279358
  N        14.3405233948        2.0331457728        3.0461996298
  C        14.4507626048        1.9043141416        1.6640896426
  N        15.3550559433        2.6673487080        1.1443156360
  C        15.9943598024        3.3307809707        2.1053481004
  C        15.3693229045        3.0354358403        3.2332589881
  C        13.0684443917        1.6359456299        3.7922191490
  C        12.8988171032        0.0642972454        3.2798172828
  C        15.7420733529        3.1847419306       -0.1093204752
  H        15.6096272716        3.4994796864        4.1476726072
  H        14.0819746135        0.9569133157        1.3849964178
  H        16.4916824671        4.2626564099        1.9215228674
  H        16.7088564815        2.7368797411       -0.4147851905
  H        15.8658220134        4.2833805596        0.0821594632
  H        15.0251711743        3.0719988440       -0.9393189761
  H        13.3674223685        1.7531895013        4.8299463824
  H        12.2061796782        2.3562873111        3.5808637026
  H        13.8094791883       -0.3970312270        3.4409093085
  H        12.3509815098       -0.2672075993        4.2378699647
  H        12.3280981827       -0.1425968289        2.4026059982
  B         5.6425015045        2.0526502108       11.1524906223
  F         6.8934206425        2.4554421868       10.8425801997
  F        12.2699695073        3.0870380724        0.9325946399
  F         5.3018789696        0.6904750248       11.1650293426
  F         4.3742183663        2.8373016240       11.2070944662
  N        13.7526920856       -3.6617967530       -9.6637976711
  C        14.7112073382       -2.7294024739       -9.7140486789
  N        14.2823148559       -1.4640078198       -9.6495347328
  C        12.8677311806       -1.6796702919       -9.6931331169
  C        12.5901020465       -3.0086207149       -9.6117576220
  C        14.5712640988       -5.1454619442       -9.6483181720
  C        15.2247087265       -4.8157062701       -8.3615924757
  C        14.5772385985       -0.6230424812       -8.5224303471
  H        11.8661099672       -3.7396546814       -9.8725723923
  H        15.5963247733       -2.7432180610       -9.1984256472
  H        12.4314553850       -0.7171328298       -9.7843511335
  H        13.5469169343       -0.5505096704       -8.4185388392
  H        15.1423185323        0.2789070968       -8.7859878296
  H        15.0899610131       -1.3184877274       -7.7630278097
  H        14.0217846798       -6.2574283562       -9.6643742402
  H        15.3624141507       -4.9217869883      -10.4730487298
  H        15.8807051504       -4.0808760492       -8.0381267051
  H        14.9535713197       -5.4089613812       -7.4374442896
  H        16.0277221632       -5.6360922327       -8.8178753625
      43
 i =       41, time =       20.500, E =     -1113.1364090032
  N        14.3722276901        2.0322253749        3.0588828730
  C        14.4741073534        1.9089894150        1.6814972103
  N        15.3796130266        2.6674096984        1.1562266966
  C        16.0171233785        3.3351863200        2.1185278945
  C        15.3893914858        3.0463091357        3.2375618595
  C        13.0885493374        1.6467079903        3.7890633666
  C        12.9339749532        0.0711927094        3.2816966710
  C        15.7731000478        3.1849810503       -0.0982307560
  H        15.6151932859        3.5290867183        4.1350175035
  H        14.1065855903        0.9912306658        1.3628103733
  H        16.4728805879        4.2782271437        1.9426292311
  H        16.7576324695        2.7518269799       -0.3855124895
  H        15.9034310490        4.2867369607        0.1058375478
  H        15.0627952091        3.0679741073       -0.9319324906
  H        13.3593782323        1.7790729922        4.8383048633
  H        12.2365337059        2.3593952446        3.5509851667
  H        13.8406831465       -0.3898743463        3.4432483110
  H        12.3838178912       -0.2312562032        4.2373514537
  H        12.3690514888       -0.1371840807        2.4027458855
  B         5.6528986397        2.0653086150       11.1865828304
  F         6.8956463200        2.4602775884       10.8727162991
  F        12.2970357669        3.0959200648        0.9199565132
  F         5.3148213769        0.6900646295       11.1869700253
  F         4.3808473106        2.8344821240       11.2336972426
  N        13.7972969648       -3.6706503428       -9.6756924498
  C        14.7505187790       -2.7309256352       -9.7488565107
  N        14.3044678048       -1.4884223143       -9.6888359940
  C        12.9038925787       -1.6816496634       -9.7048645195
  C        12.6136654559       -3.0161841952       -9.6261521767
  C        14.5973263910       -5.1454955024       -9.6812431702
  C        15.2471268709       -4.8303716976       -8.3677545476
  C        14.6093063944       -0.6373055256       -8.5583775257
  H        11.9198175815       -3.7475117565       -9.9197407017
  H        15.6054396640       -2.7309080526       -9.2395936663
  H        12.5217589858       -0.7199260359       -9.8042500217
  H        13.5768147748       -0.5528595257       -8.4111397504
  H        15.1718155680        0.2709250237       -8.8187123937
  H        15.0980802179       -1.3367823960       -7.8133162655
  H        14.0150534011       -6.2536386009       -9.6521078135
  H        15.3743688873       -4.9289712983      -10.4993791917
  H        15.9078504600       -4.0570709397       -8.0328574681
  H        14.9898375620       -5.4102543668       -7.4715862699
  H        16.0546689609       -5.6095372308       -8.8482135925
      43
 i =       42, time =       21.000, E =     -1113.1280808173
  N        14.4043536838        2.0319071798        3.0704900962
  C        14.4969840476        1.9134481386        1.6993130796
  N        15.4042992406        2.6674481229        1.1679644691
  C        16.0396769268        3.3398068731        2.1321803038
  C        15.4090972910        3.0568770361        3.2420038537
  C        13.1089433611        1.6572763888        3.7856062214
  C        12.9685683024        0.0787747650        3.2843029323
  C        15.8042105925        3.1853562672       -0.0876491750
  H        15.6203555365        3.5597703854        4.1259421732
  H        14.1284649880        1.0236573889        1.3361495929
  H        16.4566131589        4.2941306103        1.9634384315
  H        16.8051725089        2.7674437930       -0.3560477913
  H        15.9405618935        4.2874182161        0.1274421386
  H        15.1002830477        3.0634520358       -0.9233311531
  H        13.3509570398        1.8033824817        4.8469119890
  H        12.2696707655        2.3601802664        3.5203054926
  H        13.8773593703       -0.3851861620        3.4445553886
  H        12.4164038936       -0.1967212782        4.2326126598
  H        12.4092556660       -0.1313426831        2.4022866734
  B         5.6623599623        2.0776499577       11.2203539791
  F         6.8976132192        2.4650937103       10.9029675185
  F        12.3242411308        3.1047191885        0.9073626675
  F         5.3279534024        0.6900591149       11.2089578367
  F         4.3880950613        2.8314513506       11.2603182846
  N        13.8424919602       -3.6793878488       -9.6877546912
  C        14.7894314455       -2.7323256310       -9.7834585128
  N        14.3260592144       -1.5134650527       -9.7282257862
  C        12.9401862535       -1.6838858333       -9.7165994044
  C        12.6373034517       -3.0236035393       -9.6406949100
  C        14.6230961739       -5.1451535698       -9.7137704247
  C        15.2703453805       -4.8464619405       -8.3740035088
  C        14.6418191470       -0.6516139156       -8.5943336419
  H        11.9674606774       -3.7545911643       -9.9662743820
  H        15.6247461988       -2.7220114608       -9.2794865414
  H        12.6061099430       -0.7207507469       -9.8239336408
  H        13.6052171942       -0.5497546049       -8.3970757019
  H        15.2009525163        0.2621449527       -8.8510190774
  H        15.1050054868       -1.3514439221       -7.8642342488
  H        14.0113555937       -6.2410123566       -9.6405174180
  H        15.3816705900       -4.9381969907      -10.5242724493
  H        15.9344499471       -4.0308692188       -8.0290878955
  H        15.0238867866       -5.4108904053       -7.5064615055
  H        16.0812336043       -5.5804348758       -8.8728172635
      43
 i =       43, time =       21.500, E =     -1113.1203910446
  N        14.4368583061        2.0321985015        3.0810815796
  C        14.5194810259        1.9177517597        1.7174556919
  N        15.4291282291        2.6674803656        1.1795426886
  C        16.0620110970        3.3446114612        2.1462414587
  C        15.4284146958        3.0670987118        3.2466927836
  C        13.1296834238        1.6676261362        3.7818759290
  C        13.0026230503        0.0870609975        3.2876395533
  C        15.8354460304        3.1858797656       -0.0775222788
  H        15.6251593564        3.5917134963        4.1210070267
  H        14.1470808828        1.0533839507        1.3051268354
  H        16.4433361234        4.3110334258        1.9837195088
  H        16.8510425866        2.7836350757       -0.3264280506
  H        15.9769985539        4.2853121753        0.1467857511
  H        15.1376737016        3.0584709183       -0.9136953010
  H        13.3422010680        1.8260322399        4.8552123083
  H        12.3051297907        2.3590276343        3.4887039348
  H        13.9191717676       -0.3827440610        3.4450075624
  H        12.4483800969       -0.1641602649        4.2242318397
  H        12.4486271708       -0.1250937857        2.4013680107
  B         5.6708329560        2.0895839453       11.2537835193
  F         6.8993575342        2.4699095010       10.9333313850
  F        12.3515828112        3.1134361141        0.8948185733
  F         5.3412759884        0.6904807024       11.2310028013
  F         4.3959609423        2.8282236620       11.2869632439
  N        13.8881320634       -3.6879541885       -9.7000413462
  C        14.8277373655       -2.7337870397       -9.8179979905
  N        14.3471517006       -1.5388824814       -9.7676216032
  C        12.9765835566       -1.6866047104       -9.7283952312
  C        12.6612266289       -3.0308521860       -9.6553736154
  C        14.6484356407       -5.1444424097       -9.7457138538
  C        15.2945555331       -4.8635766901       -8.3805672368
  C        14.6746095425       -0.6659090950       -8.6303589179
  H        12.0085030195       -3.7614493059      -10.0123346950
  H        15.6568792882       -2.7166001647       -9.3164970347
  H        12.6833322641       -0.7180280856       -9.8436409686
  H        13.6335231111       -0.5418262330       -8.3775163463
  H        15.2297461503        0.2523095725       -8.8829473388
  H        15.1117053957       -1.3631950798       -7.9149052254
  H        14.0111044852       -6.2196415872       -9.6302398121
  H        15.3852641825       -4.9494550794      -10.5483153659
  H        15.9587635809       -4.0044754987       -8.0275427737
  H        15.0550280267       -5.4125100153       -7.5399142115
  H        16.1079298707       -5.5494192329       -8.8915099620
      43
 i =       44, time =       22.000, E =     -1113.1145510596
  N        14.4696910831        2.0330981333        3.0907444657
  C        14.5416707583        1.9219094586        1.7358034741
  N        15.4541157727        2.6675233440        1.1909820232
  C        16.0841365654        3.3495909259        2.1606439949
  C        15.4473284333        3.0769562216        3.2517706480
  C        13.1508329535        1.6777261022        3.7779044531
  C        13.0362162963        0.0960407947        3.2916886200
  C        15.8668421690        3.1865504662       -0.0677902707
  H        15.6295275902        3.6249156280        4.1203296492
  H        14.1622356731        1.0802569449        1.2702180912
  H        16.4333578389        4.3293402137        2.0033782887
  H        16.8949021390        2.8002438934       -0.2967931673
  H        16.0125088371        4.2805146877        0.1637451968
  H        15.1748966537        3.0530581512       -0.9032764001
  H        13.3331571747        1.8469330413        4.8626242716
  H        12.3423041323        2.3564326005        3.4561175807
  H        13.9652066586       -0.3820308920        3.4446952939
  H        12.4793865256       -0.1342140011        4.2129952163
  H        12.4872131005       -0.1184207352        2.4002062665
  B         5.6782785290        2.1010372181       11.2868595776
  F         6.9009142757        2.4747441301       10.9638020126
  F        12.3790601558        3.1220721272        0.8823281335
  F         5.3547892727        0.6913466119       11.2531133913
  F         4.4044409209        2.8248145861       11.3136409700
  N        13.9340863672       -3.6963087482       -9.7126099853
  C        14.8653780397       -2.7355152543       -9.8525476211
  N        14.3678128923       -1.5644034493       -9.8069481117
  C        13.0130078375       -1.6899637603       -9.7403118222
  C        12.6855932775       -3.0379297121       -9.6701864030
  C        14.6731969155       -5.1433654102       -9.7768877839
  C        15.3199052616       -4.8813153903       -8.3876975477
  C        14.7074887778       -0.6801097687       -8.6665045973
  H        12.0428205838       -3.7683095155      -10.0580336431
  H        15.7028684608       -2.7145936933       -9.3500403300
  H        12.7526806924       -0.7109110175       -9.8635042676
  H        13.6632520062       -0.5298371759       -8.3538312543
  H        15.2583465924        0.2412242213       -8.9146530738
  H        15.1192554728       -1.3729797276       -7.9643815024
  H        14.0145684499       -6.1898550890       -9.6218802483
  H        15.3863592950       -4.9626858554      -10.5723473613
  H        15.9794980552       -3.9797868993       -8.0286895976
  H        15.0825557809       -5.4169529716       -7.5694084027
  H        16.1354071301       -5.5172193945       -8.9043252947
      43
 i =       45, time =       22.500, E =     -1113.1101548896
  N        14.5027909596        2.0345996934        3.0995857753
  C        14.5636030747        1.9258766352        1.7541862214
  N        15.4792700375        2.6675916715        1.2023078760
  C        16.1060812463        3.3547632427        2.1753194386
  C        15.4658330780        3.0864579820        3.2574097225
  C        13.1724574097        1.6875411044        3.7737235564
  C        13.0694633287        0.1056824797        3.2964103229
  C        15.8984245595        3.1873543439       -0.0583908225
  H        15.6333083932        3.6590946707        4.1235816905
  H        14.1741009520        1.1048617675        1.2323538098
  H        16.4268065078        4.3491346700        2.0223962310
  H        16.9365342883        2.8170258043       -0.2673179782
  H        16.0469583713        4.2733104352        0.1782321000
  H        15.2119450558        3.0472379710       -0.8923843293
  H        13.3239043352        1.8660719390        4.8685800704
  H        12.3805563453        2.3529231759        3.4223871401
  H        14.0141300445       -0.3823440808        3.4436636083
  H        12.5089124303       -0.1074857735        4.1998905787
  H        12.5250632802       -0.1112893116        2.3990531920
  B         5.6846518770        2.1119215008       11.3195680503
  F         6.9023169577        2.4796153490       10.9943781015
  F        12.4066704221        3.1306278907        0.8698948999
  F         5.3684925878        0.6926697810       11.2752968328
  F         4.4135268826        2.8212401517       11.3403591030
  N        13.9802334323       -3.7044238453       -9.7255174072
  C        14.9024602497       -2.7377264420       -9.8870883243
  N        14.3881146250       -1.5897473902       -9.8461364547
  C        13.0493378370       -1.6940342786       -9.7524129413
  C        12.7105081853       -3.0448655913       -9.6851451638
  C        14.6972310254       -5.1419225896       -9.8071012503
  C        15.3464887967       -4.8993037581       -8.3956324486
  C        14.7402610630       -0.6941158701       -8.7028122322
  H        12.0708173248       -3.7749808120      -10.1031702071
  H        15.7616981822       -2.7158080976       -9.3806100647
  H        12.8138123304       -0.6994842328       -9.8834953006
  H        13.6958683375       -0.5146366359       -8.3275893039
  H        15.2869422977        0.2287841870       -8.9463414611
  H        15.1287709207       -1.3819334324       -8.0115494905
  H        14.0218476769       -6.1521942609       -9.6160074799
  H        15.3863723268       -4.9777838952      -10.5974584791
  H        15.9957022833       -3.9582256991       -8.0327657685
  H        15.1057201285       -5.4259502350       -7.5925686351
  H        16.1643830815       -5.4846166251       -8.9114687723
      43
 i =       46, time =       23.000, E =     -1113.1057420514
  N        14.5360910821        2.0366917676        3.1077261823
  C        14.5853086360        1.9295715346        1.7723882301
  N        15.5046024486        2.6677017001        1.2135486044
  C        16.1278837116        3.3601717305        2.1902005015
  C        15.4839306980        3.0956366531        3.2638015410
  C        13.1946188436        1.6970341040        3.7693630472
  C        13.1024953937        0.1159417243        3.3017449853
  C        15.9302085747        3.1882645219       -0.0492601955
  H        15.6362933511        3.6936742150        4.1301019852
  H        14.1830886743        1.1282489417        1.1928102930
  H        16.4236758330        4.3701550431        2.0407567986
  H        16.9757940133        2.8337187800       -0.2381274226
  H        16.0801181052        4.2642023159        0.1902058281
  H        15.2486870975        3.0410279153       -0.8813466649
  H        13.3145547588        1.8834689433        4.8725644140
  H        12.4192018699        2.3490842002        3.3873180359
  H        14.0644542759       -0.3829052940        3.4419501538
  H        12.5364484182       -0.0845150457        4.1860597007
  H        12.5623418669       -0.1036524195        2.3981949119
  B         5.6899543216        2.1221601422       11.3519075590
  F         6.9035966910        2.4845410957       11.0250544121
  F        12.4344105248        3.1391037129        0.8575201758
  F         5.3823804704        0.6944598410       11.2975612601
  F         4.4232062382        2.8175174775       11.3671199269
  N        14.0264569643       -3.7122816089       -9.7388178792
  C        14.9392329214       -2.7406386675       -9.9215316633
  N        14.4081431215       -1.6146234971       -9.8851319610
  C        13.0854181216       -1.6988066563       -9.7647660552
  C        12.7360299737       -3.0517137376       -9.7002762231
  C        14.7204027555       -5.1401068341       -9.8361697524
  C        15.3743395794       -4.9172257971       -8.4045384048
  C        14.7727540763       -0.7078199906       -8.7393102459
  H        12.0932133795       -3.7810112842      -10.1474037244
  H        15.8307922356       -2.7199850563       -9.4096779835
  H        12.8667344263       -0.6847083505       -9.9034920804
  H        13.7325608600       -0.4970916465       -8.3004697130
  H        15.3157312295        0.2149707280       -8.9781940662
  H        15.1413068032       -1.3912648365       -8.0553363469
  H        14.0328540070       -6.1074060021       -9.6131104720
  H        15.3868023111       -4.9946135634      -10.6248405282
  H        16.0067825178       -3.9408902792       -8.0398249735
  H        15.1240871464       -5.4407325535       -7.6077235453
  H        16.1957248217       -5.4525677387       -8.9133478860
      43
 i =       47, time =       23.500, E =     -1113.1008427894
  N        14.5695200574        2.0393574039        3.1152967745
  C        14.6068081649        1.9329008723        1.7901614107
  N        15.5301264294        2.6678692011        1.2247337447
  C        16.1495882355        3.3658788785        2.2052245328
  C        15.5016285560        3.1045441039        3.2711392357
  C        13.2173685018        1.7061703175        3.7648485923
  C        13.1354468421        0.1267681002        3.3076198014
  C        15.9621967400        3.1892414193       -0.0403385537
  H        15.6382793587        3.7279956539        4.1390162553
  H        14.1897626731        1.1516138728        1.1532362721
  H        16.4238758947        4.3918557997        2.0584959085
  H        17.0127026159        2.8500569217       -0.2094661547
  H        16.1119383142        4.2538717579        0.1997235650
  H        15.2850894598        3.0344472420       -0.8704668209
  H        13.3052421872        1.8991404959        4.8741435465
  H        12.4576542621        2.3454178364        3.3507773078
  H        14.1146534745       -0.3829376508        3.4396188069
  H        12.5614778283       -0.0658426555        4.1726941622
  H        12.5991708309       -0.0954527888        2.3978949352
  B         5.6941524935        2.1316785542       11.3838119123
  F         6.9047811869        2.4895368260       11.0558277744
  F        12.4622795145        3.1474989729        0.8452062337
  F         5.3964450628        0.6967229590       11.3199156443
  F         4.4334621746        2.8136643979       11.3939308760
  N        14.0726573804       -3.7198722829       -9.7525594730
  C        14.9760064875       -2.7444629349       -9.9557586203
  N        14.4279979092       -1.6387489463       -9.9238885291
  C        13.1210763107       -1.7042167796       -9.7774393902
  C        12.7621827491       -3.0585415787       -9.7156163896
  C        14.7426134136       -5.1378971695       -9.8639311645
  C        15.4034169104       -4.9348545910       -8.4144605112
  C        14.8048291496       -0.7211270051       -8.7760086895
  H        12.1109622801       -3.7857370302      -10.1901790259
  H        15.9067347378       -2.7268258425       -9.4390509934
  H        12.9117447006       -0.6681384585       -9.9233445647
  H        13.7741874341       -0.4779996210       -8.2740513657
  H        15.3450253014        0.1998663786       -9.0105068658
  H        15.1577713277       -1.4020772795       -8.0948978801
  H        14.0472511479       -6.0565572200       -9.6135840494
  H        15.3890588416       -5.0130473238      -10.6556388640
  H        16.0124297700       -3.9285990215       -8.0497814729
  H        15.1375895650       -5.4616466581       -7.6144669002
  H        16.2304519565       -5.4220394009       -8.9105724431
      43
 i =       48, time =       24.000, E =     -1113.0953235086
  N        14.6030003647        2.0425782638        3.1224334402
  C        14.6281218474        1.9357838858        1.8072445777
  N        15.5558461185        2.6681075871        1.2358927974
  C        16.1712398009        3.3719571432        2.2203375240
  C        15.5189385951        3.1132435095        3.2796027595
  C        13.2407419152        1.7149210594        3.7601981718
  C        13.1684329094        0.1381101716        3.3139587256
  C        15.9943767175        3.1902340239       -0.0315703296
  H        15.6391039489        3.7612251308        4.1494061752
  H        14.1947393329        1.1760704975        1.1152883903
  H        16.4272661227        4.4135578647        2.0757594616
  H        17.0473803262        2.8657497887       -0.1815438278
  H        16.1422890804        4.2431538071        0.2069330302
  H        15.3210562443        3.0275079257       -0.8600325627
  H        13.2961404057        1.9131224794        4.8729858516
  H        12.4954120459        2.3423551225        3.3125914353
  H        14.1633762065       -0.3817650923        3.4367785761
  H        12.5834735200       -0.0519122116        4.1608896501
  H        12.6357809720       -0.0866468006        2.3984017322
  B         5.6972475596        2.1404072212       11.4153080272
  F         6.9058945984        2.4946150722       11.0866959753
  F        12.4902779452        3.1558138838        0.8329542405
  F         5.4106778114        0.6994619650       11.3423642236
  F         4.4442742272        2.8097008614       11.4207987374
  N        14.1187409801       -3.7271919582       -9.7667895654
  C        15.0130898069       -2.7493917825       -9.9896586503
  N        14.4477819640       -1.6618621073       -9.9623736360
  C        13.1561318083       -1.7101753894       -9.7904973431
  C        12.7889682148       -3.0654195922       -9.7312086417
  C        14.7638280148       -5.1352522507       -9.8902645375
  C        15.4336032559       -4.9520651914       -8.4253090501
  C        14.8363951447       -0.7339714517       -8.8128885066
  H        12.1251570659       -3.7884747068      -10.2308365482
  H        15.9860519591       -2.7359614644       -9.4703759906
  H        12.9491833712       -0.6515709715       -9.9428124278
  H        13.8212510644       -0.4581059390       -8.2497622234
  H        15.3751017040        0.1836435839       -9.0434482214
  H        15.1788083867       -1.4151545240       -8.1297044350
  H        14.0644075046       -6.0009798903       -9.6176694983
  H        15.3942244508       -5.0330682730      -10.6907463570
  H        16.0125046428       -3.9218829754       -8.0624642155
  H        15.1465989410       -5.4880985914       -7.6138706180
  H        16.2696130388       -5.3940213597       -8.9039208144
      43
 i =       49, time =       24.500, E =     -1113.0898641165
  N        14.6364533078        2.0463302206        3.1292765832
  C        14.6492757848        1.9381638712        1.8233858645
  N        15.5817681376        2.6684311335        1.2470549406
  C        16.1928759904        3.3784784405        2.2354952813
  C        15.5358777870        3.1218019828        3.2893440476
  C        13.2647518668        1.7232689029        3.7554187637
  C        13.2015417271        0.1499171081        3.3206992645
  C        16.0267230844        3.1911814524       -0.0229082084
  H        15.6386608925        3.7926264201        4.1604368807
  H        14.1985841142        1.2025282665        1.0806356903
  H        16.4336863109        4.4345199441        2.0927264343
  H        17.0800959569        2.8804612470       -0.1545378787
  H        16.1711253436        4.2329982390        0.2120518839
  H        15.3565966332        3.0202098854       -0.8502620597
  H        13.2874576244        1.9255165819        4.8688803285
  H        12.5322002677        2.3401397025        3.2727654005
  H        14.2095230717       -0.3788276589        3.4335744881
  H        12.6021536579       -0.0429762756        4.1514590808
  H        12.6722998445       -0.0771880572        2.3998726820
  B         5.6992654738        2.1482823945       11.4463573137
  F         6.9069559188        2.4997883045       11.1176514177
  F        12.5184022003        3.1640472647        0.8207662551
  F         5.4250725897        0.7026775251       11.3649113542
  F         4.4556178539        2.8056474764       11.4477269399
  N        14.1646267097       -3.7342381785       -9.7815542058
  C        15.0507372769       -2.7555826784      -10.0231468131
  N        14.4676006792       -1.6837229815      -10.0005637147
  C        13.1904087849       -1.7165919813       -9.8039969349
  C        12.8163747318       -3.0724110030       -9.7470962256
  C        14.7840990314       -5.1321057470       -9.9151182422
  C        15.4647245406       -4.9688230139       -8.4368949995
  C        14.8674133339       -0.7463330072       -8.8498966158
  H        12.1368957481       -3.7886162570      -10.2686927422
  H        16.0656986299       -2.7469848610       -9.5050515730
  H        12.9795876362       -0.6368015350       -9.9615959308
  H        13.8738968096       -0.4381430663       -8.2289278519
  H        15.4062671370        0.1665058265       -9.0772894946
  H        15.2046726049       -1.4307955588       -8.1598035912
  H        14.0833810048       -5.9423617495       -9.6254396661
  H        15.4028208132       -5.0548116869      -10.7304628943
  H        16.0070111238       -3.9210187514       -8.0776583356
  H        15.1519509420       -5.5187554566       -7.6081296353
  H        16.3143033879       -5.3694506160       -8.8942259261
      43
 i =       50, time =       25.000, E =     -1113.0852860667
  N        14.6697977889        2.0505875677        3.1359659977
  C        14.6703079006        1.9400153976        1.8383607669
  N        15.6079030369        2.6688554868        1.2582478645
  C        16.2145229006        3.3855056875        2.2506626237
  C        15.5524682448        3.1302853036        3.3004774103
  C        13.2893865651        1.7312091809        3.7505033243
  C        13.2348214715        0.1621370744        3.3278019309
  C        16.0591951910        3.1920178647       -0.0143134460
  H        15.6369051478        3.8214575837        4.1714015125
  H        14.2017797685        1.2315535536        1.0506624717
  H        16.4429796869        4.4540002646        2.1095250693
  H        17.1112238241        2.8938300113       -0.1287159634
  H        16.1984350711        4.2244154109        0.2153314686
  H        15.3916906937        3.0125605314       -0.8413271702
  H        13.2794096318        1.9364962990        4.8617498515
  H        12.5679408041        2.3388472800        3.2313690802
  H        14.2522078157       -0.3736878453        3.4301792964
  H        12.6174843650       -0.0391399442        4.1448330167
  H        12.7089362426       -0.0670253642        2.4024148658
  B         5.7002509040        2.1552666189       11.4769560352
  F         6.9079800705        2.5050652401       11.1486952062
  F        12.5466527422        3.1721990337        0.8086438891
  F         5.4396236744        0.7063675201       11.3875638336
  F         4.4674632726        2.8015256889       11.4747212451
  N        14.2102418884       -3.7410072629       -9.7969002489
  C        15.0891360806       -2.7631469848      -10.0561646671
  N        14.4875754440       -1.7041323641      -10.0384453232
  C        13.2237403610       -1.7233925518       -9.8179858774
  C        12.8443849520       -3.0795655793       -9.7633179259
  C        14.8035791698       -5.1283662051       -9.9385243476
  C        15.4965786917       -4.9851593585       -8.4489943870
  C        14.8978894119       -0.7582381449       -8.8869437575
  H        12.1471940199       -3.7857082519      -10.3031138065
  H        16.1432299971       -2.7594858089       -9.5439723604
  H        13.0034386365       -0.6254295606       -9.9794597604
  H        13.9319993153       -0.4187695746       -8.2126720593
  H        15.4388666730        0.1486898899       -9.1122128854
  H        15.2352850650       -1.4487733826       -8.1857436740
  H        14.1027627230       -5.8827927943       -9.6367109615
  H        15.4147531125       -5.0784648165      -10.7744272273
  H        15.9960795381       -3.9260656954       -8.0951104224
  H        15.1547858607       -5.5518369650       -7.5999565445
  H        16.3653053758       -5.3489854613       -8.8822190102
      43
 i =       51, time =       25.500, E =     -1113.0824121871
  N        14.7029528262        2.0553218586        3.1426363897
  C        14.6912676844        1.9413425682        1.8519849640
  N        15.6342532570        2.6693946339        1.2694987791
  C        16.2361938361        3.3930860318        2.2658106823
  C        15.5687387699        3.1387540286        3.3130721710
  C        13.3146105285        1.7387506270        3.7454292551
  C        13.2682763927        0.1747163978        3.3352563331
  C        16.0917423474        3.1926782411       -0.0057561996
  H        15.6338601684        3.8471304276        4.1817459538
  H        14.2046860065        1.2633803577        1.0265328223
  H        16.4550426460        4.4713617877        2.1262315462
  H        17.1412077142        2.9055376290       -0.1042524964
  H        16.2241560055        4.2183743718        0.2170275994
  H        15.4264250581        3.0045463421       -0.8333411736
  H        13.2722104492        1.9462707684        4.8516525804
  H        12.6027852910        2.3383541628        3.1886977253
  H        14.2908673672       -0.3660612220        3.4267858494
  H        12.6297223764       -0.0403380154        4.1409995195
  H        12.7458182886       -0.0561187652        2.4060188892
  B         5.7002783794        2.1613254289       11.5070954580
  F         6.9089771643        2.5104536754       11.1798275390
  F        12.5750264015        3.1802688097        0.7965890663
  F         5.4543230050        0.7105269410       11.4103270183
  F         4.4797718204        2.7973603968       11.5017847137
  N        14.2555223085       -3.7474908343       -9.8128724332
  C        15.1283947180       -2.7721389779      -10.0886732617
  N        14.5078382107       -1.7229404864      -10.0760089672
  C        13.2559777645       -1.7305252622       -9.8325023692
  C        12.8729796506       -3.0869170414       -9.7799042102
  C        14.8225173173       -5.1239276224       -9.9605954324
  C        15.5289752457       -5.0011484632       -8.4614092990
  C        14.9278736159       -0.7697495936       -8.9239132559
  H        12.1569160291       -3.7794765439      -10.3335420913
  H        16.2167927655       -2.7731326637       -9.5877376319
  H        13.0213448855       -0.6187522308       -9.9962364835
  H        13.9952259153       -0.4005199647       -8.2018905613
  H        15.4731523430        0.1304370358       -9.1483367422
  H        15.2703660628       -1.4683806958       -8.2085252636
  H        14.1206533388       -5.8247167010       -9.6510233196
  H        15.4293525767       -5.1041239325      -10.8215689040
  H        15.9799463060       -3.9368735436       -8.1145008010
  H        15.1563508496       -5.5856928674       -7.5920008173
  H        16.4229801032       -5.3330073401       -8.8684260520
      43
 i =       52, time =       26.000, E =     -1113.0823279181
  N        14.7358399260        2.0604998017        3.1494130735
  C        14.7122140230        1.9421747783        1.8641221965
  N        15.6608220996        2.6700666147        1.2808325200
  C        16.2578878667        3.4012464298        2.2809141297
  C        15.5847257954        3.1472606078        3.3271465978
  C        13.3403697863        1.7459121378        3.7401591150
  C        13.3018671846        0.1875971841        3.3430779695
  C        16.1243059297        3.1931074586        0.0027866309
  H        15.6295926862        3.8692488781        4.1911047689
  H        14.2075536534        1.2980824721        1.0091138126
  H        16.4698268203        4.4861417814        2.1429268536
  H        17.1705786703        2.9153056571       -0.0812732699
  H        16.2483017799        4.2157008756        0.2173737435
  H        15.4608954806        2.9961646863       -0.8263248700
  H        13.2660621155        1.9550660353        4.8387738569
  H        12.6370574299        2.3383979548        3.1451447192
  H        14.3251453256       -0.3557850986        3.4235854684
  H        12.6394628431       -0.0463239916        4.1395275918
  H        12.7830815587       -0.0444080730        2.4106101497
  B         5.6994376294        2.1664127534       11.5367412761
  F         6.9099519846        2.5159589000       11.2110482315
  F        12.6035213172        3.1882569678        0.7846011922
  F         5.4691583426        0.7151484084       11.4332045003
  F         4.4924953110        2.7931774598       11.5289207595
  N        14.3004162300       -3.7536755825       -9.8295103802
  C        15.1685548465       -2.7825522063      -10.1206462566
  N        14.5285219435       -1.7400463690      -10.1132437702
  C        13.2869969934       -1.7379634232       -9.8475756958
  C        12.9021408639       -3.0944818223       -9.7968764537
  C        14.8412310242       -5.1186938923       -9.9815055847
  C        15.5617693841       -5.0168937671       -8.4740025207
  C        14.9574451129       -0.7809501018       -8.9606721630
  H        12.1667980163       -3.7698429733      -10.3595913832
  H        16.2850393192       -2.7876386645       -9.6366654645
  H        13.0339161794       -0.6177556920      -10.0117826437
  H        14.0630540875       -0.3838454061       -8.1972987694
  H        15.5094184200        0.1119728686       -9.1857439816
  H        15.3093326881       -1.4886499770       -8.2294770789
  H        14.1347907923       -5.7706762088       -9.6676467942
  H        15.4455515984       -5.1318324728      -10.8704300095
  H        15.9589525128       -3.9530483245       -8.1354407385
  H        15.1578261806       -5.6188438515       -7.5864959340
  H        16.4869789907       -5.3215881805       -8.8530979213
      43
 i =       53, time =       26.500, E =     -1113.0860824827
  N        14.7683796643        2.0660856272        3.1564071869
  C        14.7332166222        1.9425636401        1.8746895245
  N        15.6876180680        2.6708921200        1.2922712982
  C        16.2795894214        3.4099925186        2.2959493560
  C        15.6004739467        3.1558475284        3.3426657261
  C        13.3665988081        1.7527194216        3.7346431948
  C        13.3355144653        0.2007179434        3.3512977369
  C        16.1568247108        3.1932684677        0.0113326298
  H        15.6242155249        3.8875066853        4.1993047754
  H        14.2105119239        1.3354763867        0.9989511229
  H        16.4873064353        4.4980462603        2.1596708751
  H        17.1998384183        2.9229239328       -0.0599345436
  H        16.2708758800        4.2169343802        0.2165666952
  H        15.4952452279        2.9873971734       -0.8202163945
  H        13.2611445240        1.9631256316        4.8234331815
  H        12.6711555934        2.3386236672        3.1012937408
  H        14.3550023569       -0.3428354610        3.4207774638
  H        12.6476029489       -0.0566762102        4.1396771760
  H        12.8207954467       -0.0318586553        2.4160303882
  B         5.6978465777        2.1704880293       11.5659188816
  F         6.9109061263        2.5215854137       11.2423622625
  F        12.6321370660        3.1961618891        0.7726804014
  F         5.4841150245        0.7202225277       11.4562010330
  F         4.5055750943        2.7890054990       11.5561331580
  N        14.3448795857       -3.7595407284       -9.8468527308
  C        15.2095940076       -2.7943205262      -10.1520646594
  N        14.5497557718       -1.7553938362      -10.1501336136
  C        13.3167021865       -1.7457053051       -9.8632272971
  C        12.9318530445       -3.1022598762       -9.8142464969
  C        14.8600580710       -5.1126147825      -10.0014547198
  C        15.5948715575       -5.0325199977       -8.4867060899
  C        14.9867053875       -0.7919210651       -8.9970858681
  H        12.1774342371       -3.7569078740      -10.3809362888
  H        16.3470485453       -2.8027641536       -9.6909438403
  H        13.0417286846       -0.6231131005      -10.0259480745
  H        14.1347910412       -0.3691410424       -8.1994333495
  H        15.5478132821        0.0934437076       -9.2243801887
  H        15.3516206445       -1.5085901530       -8.2499531244
  H        14.1429200753       -5.7229873905       -9.6857086589
  H        15.4621563555       -5.1615732454      -10.9193047055
  H        15.9336118155       -3.9739096019       -8.1574996532
  H        15.1602609594       -5.6501650349       -7.5851329497
  H        16.5562102752       -5.3144820669       -8.8362514986
