    2703
 i =        0, time =        0.000, E =     -1015.3716410144
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    2703
 i =       10, time =        5.000, E =     -1032.3704096946
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  H         7.5310642082        8.1704778439       23.7835831045
  H         7.0207416972        6.8387599558       24.6555389871
  O        18.0961664456       21.0977865378        7.5702397080
  H        17.0514219330       21.3315974609        7.4014298853
  H        18.4708469475       22.1027314172        7.5935279710
  O        15.6042979637       21.3601151658        7.2680800808
  H        15.0751794162       21.3085663700        6.3045492413
  H        15.0974423912       20.5856318676        7.8072868123
  O        -0.5750465026       24.1498620180        8.0517545078
  H        -1.0643150307       24.7583736599        8.6890237509
  H        -0.2937709290       23.3293411622        8.6119245219
  O         1.8997074591       20.8654019640       12.3078733623
  H         2.0897000259       20.6264416528       11.3138614269
  H         1.5470869349       19.9047537343       12.5916833439
  O        22.3295696988       -3.0332906567        2.5028452441
  H        22.4946641094       -3.5415841715        3.3704982245
  H        21.4823213492       -3.4762568168        2.1582698621
  O        -4.5442702024       13.2575278036        5.0423433406
  H        -4.6421694123       13.1581326378        6.0563465198
  H        -5.1395432566       14.0677733458        4.8680858198
  O        -3.1669318500       16.6497333167        4.7785681905
  H        -3.5757363375       17.2129660694        4.0036317857
  H        -2.1554363021       16.8366446451        4.4017789381
  O         3.2445720784       23.6236102373       17.0032032204
  H         3.1293899611       22.7086977417       17.4231427382
  H         2.8927490971       23.4286338972       16.0335870076
  O        14.4253520742       14.8858734206       16.6023261132
  H        14.7206047489       13.8784911532       16.2000536872
  H        14.8421388788       15.5494530233       15.8708443457
  O        -4.4915726295        5.7807793562       18.9021195768
  H        -5.3093865889        6.0838576369       19.4281882762
  H        -4.3182255417        6.6859322978       18.3116208686
  O         6.2622764437       16.1336342490       19.3587464528
  H         5.1775340032       16.1209716609       19.5591464910
  H         6.5716363486       16.1573567018       20.3974934312
  O        11.0935894933       10.1343275421       16.8673977117
  H        11.7234283900       10.0203690155       17.7263655899
  H        10.4680479032        9.2724770485       16.9700939510
  O         7.2557505046       10.1091896307       14.4326691526
  H         6.9062846016        9.3766407805       13.7431019033
  H         6.5395940282        9.8717139261       15.2353820920
  O         8.0024409909       11.9260957154       -2.7664944800
  H         8.8546086996       12.1737034744       -2.1704388551
  H         7.4983691842       11.1880258554       -2.1580481142
  O        22.0703539344       -2.0381180286        5.9816340857
  H        22.1186454704       -1.0038187453        5.7760544654
  H        22.7921656394       -2.3549872968        6.6222098603
  O        -3.2016888080        5.7452438737       22.7956675197
  H        -2.7907907424        6.5055810944       23.4106644759
  H        -3.2368310373        4.9607051472       23.4417859886
  O        19.9947051198       12.8200167796        1.1408653772
  H        18.9921198549       12.4680478831        0.9619803218
  H        20.5635320939       12.4032865681        0.3782503854
  O        22.7530351495       -2.2957831094       24.1361623686
  H        22.7622839546       -3.1946375535       23.6318476480
  H        23.0676781536       -2.3657539245       25.1126537870
  O        20.3241779155       17.8339649621       24.3366987758
  H        21.2063314335       17.7133025377       24.8557837519
  H        19.6891511585       16.9658533417       24.4484830051
  O         2.1346854656       17.6657898661       20.4720033908
  H         2.8584894638       18.5278019379       20.5686325661
  H         1.5628547674       17.7992658294       19.5625287096
  O        -1.1052481242        3.4638028155        2.2380629487
  H        -0.6673493038        2.9736273454        1.3786056831
  H        -0.3372947495        3.4500336946        2.9805963939
  O        17.2253909643        1.5910251232        3.7501060233
  H        17.1262108588        2.6315962226        4.1195747661
  H        16.9850554079        1.8630929449        2.7191976540
  O        19.2797159268        2.1046107555        8.5700127516
  H        18.7295712027        3.0245731060        8.5571583655
  H        19.2778019291        1.9373758239        9.6240806993
  O        19.0607674283       23.7692805302       15.9091687661
  H        19.3900064720       24.7421791633       15.9001892755
  H        18.0117675848       23.9626325212       15.7915156646
  O        19.4105576004       11.3181838560        6.0143135734
  H        19.8360381374       12.2834839484        6.0148961872
  H        20.2561115374       10.6724893949        5.8838009401
  O        13.8319183489       24.7880231195        4.2249110606
  H        13.9547163686       23.8562119042        3.7329436080
  H        12.8605328759       24.8496803367        4.4708522528
  O        -1.7767012711       20.6719043553        9.5362092306
  H        -2.5148506400       20.3389812645       10.1851742915
  H        -1.3783672329       21.5244099150       10.0814064009
  O        22.8270557335       13.2705204841       19.3277766335
  H        22.0036887650       12.6893551662       19.0044401499
  H        22.6228261638       14.2371172717       18.9701717133
  O        10.9621586988       18.6271840832       23.2151945582
  H        11.6642900545       19.2648608463       23.7353776027
  H        11.6803716128       18.3286570250       22.4571264453
    2703
 i =       20, time =       10.000, E =     -1050.5348036645
  O        11.7920814356       10.2482579590       11.2025366005
  O         9.7279607262       10.6738897634        8.2389531967
  U        10.7165169220       10.4574304560        9.7714788370
  O         1.7397367068       19.8787860505       -0.6950638348
  H         0.9357450993       19.8411274959       -0.0958702324
  H         1.3004616025       19.7803322840       -1.5786523585
  O         9.5899547735       12.3662980757       16.7292280714
  H         9.4190098952       12.5597478823       17.7000865476
  H        10.2196820123       11.5713236578       16.8458540937
  O         4.6323857028        2.4908759862       23.7960077008
  H         4.0822468220        1.6474215571       23.7985160514
  H         4.3606508017        3.2611690087       23.1652506747
  O         6.1100514765       -0.3162460804        5.6822802896
  H         6.7826566331       -0.5617331653        6.4083939264
  H         6.2830620991       -1.1350284166        5.1176012527
  O         5.2263247166        1.8820362627       12.2100260067
  H         5.6320952221        1.7530681619       11.2902371284
  H         4.7075250867        1.0566753825       12.5204455128
  O        11.4616519034       19.4075634886        1.9005852518
  H        12.3292950527       19.6906556262        1.4907620350
  H        10.9163287955       19.1562635669        1.1106471571
  O        -2.7470074720       -0.9504130524       -1.4471144718
  H        -3.5553286289       -1.5197349250       -1.5468647191
  H        -2.2621560731       -1.4142935079       -0.6786922225
  O         3.1706933006       22.3279363669        5.5460548966
  H         3.2116421750       21.5419139927        4.9362737022
  H         4.1571851095       22.5513144338        5.6928377599
  O        -0.4124297530       18.2171937076        9.0345878665
  H         0.1177208902       18.4229931059        8.2152707913
  H        -0.7491416002       19.1163154409        9.3136346158
  O        -1.7829775629       14.4471578531        5.3392933410
  H        -1.9766340515       13.5859835701        5.8212920446
  H        -2.6564522918       14.9578331736        5.4051691412
  O        20.4858054447        1.2163414693       15.0980227882
  H        20.8297909931        2.1606730561       14.8934548554
  H        21.3753863135        0.9074447005       15.5026682392
  O         5.8202953669       20.0810043022       22.0341033175
  H         5.3955575160       19.8170742307       22.9190267005
  H         6.0719750699       21.0371255061       22.1757734359
  O        11.5260373911        8.1780319094       -3.4459646093
  H        11.2654726349        8.8854398567       -4.0979669718
  H        11.2352597904        7.2731320853       -3.7860437305
  O         0.5373013580       17.8109883077       18.4387362253
  H        -0.4432370536       17.8217902049       18.2811201981
  H         0.8715633080       16.9356898134       18.0505445437
  O        14.8543168274       -1.6380266105       15.4804476503
  H        15.0553938663       -0.9938963909       14.7497440057
  H        14.7006002816       -0.9574403680       16.1987434755
  O        22.3048325538        8.8348268932       23.7685477442
  H        22.5318507091        8.1379841761       23.0970741895
  H        22.4257183694        8.3570542284       24.6324801115
  O        -3.6350658569       12.3487448444       13.2256360440
  H        -3.6878100996       13.2118638386       13.7777242492
  H        -4.4395940658       12.3621773497       12.6500225028
  O         9.9484281540        6.2449751288       23.5666020789
  H         9.1804597112        6.8856976403       23.6953923012
  H        10.1192377778        6.2797938657       22.5629576886
  O        21.8851939822       20.2999684406        7.8263920556
  H        21.5269211288       19.4026266856        8.1106745780
  H        22.7685411654       20.1384023980        7.3776558745
  O        10.5022709033        8.1097229688        9.6219003489
  H        10.1265954418        7.7779538130        8.7694565128
  H        11.0891439541        7.4660497757       10.0829114300
  O        12.3087332928        0.5203070342       19.1442206607
  H        13.2276469934        0.6795073205       19.4871260995
  H        11.7604525452        1.3633073481       19.1945972872
  O        12.2040154454       18.8485035804       -1.2528189346
  H        11.3159734984       18.7795345242       -0.7733304154
  H        12.8422887724       19.4299619438       -0.7350463108
  O         2.4400753839        8.6468364716       13.6627421976
  H         2.1823289041        7.7300400862       13.3612776417
  H         2.4874122205        8.5412353039       14.6516642528
  O        12.0267291368       11.6323816612       -1.6308336462
  H        11.7283195380       10.7552758334       -1.2617463238
  H        12.0189335118       11.3535037212       -2.5747343055
  O        12.3827414714        1.5086849627        1.5730698314
  H        12.9660004353        1.7130945648        0.7987301427
  H        12.2890431521        0.5086310491        1.5561549839
  O        15.9786296702        6.6345942791        7.5267101123
  H        16.2571001318        6.5721897765        8.4818483013
  H        15.9630458841        5.7034170034        7.1879463419
  O         7.5539456588       13.3068876978        5.8429016076
  H         8.1582657702       13.7366833422        5.1801004098
  H         8.1213281297       13.4593062238        6.6734411647
  O         7.8652880969        3.6350060593       -2.8143833167
  H         8.7120108826        3.2077347201       -3.1367416740
  H         7.9960256517        3.8476920238       -1.8326129835
  O        19.2620479659        8.2179950581        1.5487484230
  H        19.7297004549        8.5504952452        2.3771575959
  H        19.3596587457        7.2234083352        1.5714327801
  O        19.0026593373       19.8912384514       -2.8269926047
  H        19.6552825017       19.3069392095       -3.2903070516
  H        18.9054851418       20.5434957421       -3.5635409227
  O        22.7450733773       21.9904797389        3.4677061245
  H        23.4385991076       22.3373069627        2.8308759427
  H        22.4734836696       22.8195345738        3.9683455761
  O        -0.0571470924       12.6074584146       10.5379656716
  H         0.3020419880       13.4372529775       10.9786018610
  H        -0.2193532177       12.9392246841        9.5931679871
  O        12.0502791696        4.0706006728        2.0933203543
  H        12.3328943492        3.1652434962        1.7663718525
  H        12.1195947634        4.0945145408        3.1034379671
  O         8.4444747485       15.8584698131       16.0335021329
  H         8.8099921126       15.6636175200       16.9315190546
  H         8.1725098916       16.8088313088       16.0169801314
  O         4.1312682057        4.2275443799       22.2702819497
  H         4.5173959321        5.1125657614       22.1096817640
  H         3.1357208444        4.3684672622       22.1840358800
  O        10.5934869457       21.0000846549        3.6604562671
  H        10.9444745847       20.3009396222        3.0344867537
  H        11.0805087795       20.8130953050        4.5014122071
  O        12.4142806569        9.6070990022        8.4889793592
  H        13.1785740493       10.2448331875        8.3826469760
  H        12.4408571351        8.8077167193        7.9329105149
  O         5.5253699134        5.2709276388       -1.5148806279
  H         4.9735120346        6.0965294247       -1.3869233681
  H         6.1597533387        5.4041843927       -2.2712431318
  O         2.8734167233        2.9370799923       15.0149301317
  H         2.6037904419        3.8998017843       15.1742708757
  H         3.0720722441        2.6381039423       15.9578609085
  O        18.4859544394        8.1403717467       -1.2656270913
  H        18.9021756638        8.1688638415       -0.3511061751
  H        18.9570014263        8.8144191668       -1.8332064582
  O         7.6972587019        4.6586200745        3.8719260346
  H         8.5125472912        4.7249155125        3.2799878413
  H         7.2143849146        3.9053795852        3.4396254340
  O        16.4317664653       22.4918904111       -0.8830922410
  H        17.2461560412       22.6844604406       -1.4313099397
  H        15.6423976408       22.4586998887       -1.4942913992
  O        -2.3409180496        7.7391107398       24.3437236867
  H        -2.7460463505        8.6768620125       24.4796844502
  H        -2.2683829181        7.3661333017       25.2820484923
  O        -3.6451695219       23.0213621251        2.0793710118
  H        -2.9452035842       22.4792241284        1.6112826574
  H        -3.1719305329       23.6160887119        2.7687464820
  O        13.3617747534       18.9219348585       19.5083064249
  H        12.7322955264       19.2661085126       18.8011982499
  H        13.6926578224       19.7549388955       19.9956425093
  O        -0.0093623448       -0.1316025003        5.9664852779
  H        -0.4532556403       -0.3036540855        6.8525009302
  H        -0.2262369581        0.8341176171        5.7886807879
  O         3.2982421494       15.5913040817       12.6342874128
  H         3.8843775583       15.7767885701       11.8368327637
  H         3.8702780813       15.5704883274       13.4724894779
  O         4.0609490037        1.0113732263        6.7518418654
  H         4.8791986800        0.5257769349        6.3847703016
  H         3.2338620512        0.4809988540        6.9465020243
  O        12.2187509798       -1.0064313352        1.7961708146
  H        13.1314637595       -1.2399420751        2.1805947229
  H        11.6471762706       -1.7768439043        2.1807357126
  O        19.3858975591       13.2275801557        9.4527390624
  H        18.8065846893       12.4325018547        9.6587157717
  H        20.3776711971       13.0308756063        9.2487925609
  O        -4.7035861010       18.9878768708       -1.0065605493
  H        -5.3254804268       18.3968233183       -1.5266976933
  H        -5.2624989958       19.0365286487       -0.1558321776
  O         4.3499595322        9.4323643810       12.2227443092
  H         4.3682625003       10.4320764117       12.4645007696
  H         3.6252390460        9.0448833264       12.8277793204
  O        14.1164970192       17.2073524492        3.5356436441
  H        14.3174440369       17.8144653084        4.3339143594
  H        14.6654668856       17.7337446275        2.8934322952
  O        15.0536292889       20.2476396080       24.5501752345
  H        15.3017843995       20.3187276653       23.5788218313
  H        15.4498306182       19.4336878210       24.9990574524
  O        10.9725437502       21.1949447431       19.6427794218
  H        11.2551736086       20.4824772175       18.9823090161
  H        10.6917034355       21.9936211979       19.0952391426
  O        17.6815695944       14.2145384120       19.0804423439
  H        18.4853350809       14.1059243810       19.6721222978
  H        17.9697398873       14.6249605513       18.1958885601
  O        14.2732584335       23.9858605076       22.9896033237
  H        13.6627423394       24.6787626769       22.5656150275
  H        13.8092455722       23.0887781202       23.0249180754
  O        -0.6990500267        5.3128691910        9.2628036872
  H        -1.6764602735        4.9909268075        9.2260226381
  H        -0.7324457812        6.3117560215        9.2346512594
  O        19.7280538039       20.6252260939       14.5804600021
  H        19.8961717486       21.5602135955       14.2423284146
  H        20.2419340233       20.5616262503       15.4334068500
  O        15.4687568761       -1.0344415995       20.7748861803
  H        16.3173213426       -1.3314501721       20.2853225139
  H        15.8902504430       -0.9744583691       21.6928819103
  O        15.7089944088       -2.9303449614        5.9325342241
  H        15.2379072154       -3.3728922569        6.6982364468
  H        15.4235226793       -3.4442714182        5.1029548495
  O         8.3770575190       20.6622798993       12.6149269954
  H         8.3402232451       21.6250473598       12.8847527896
  H         7.8922648569       20.2030078974       13.3540409546
  O        18.8373121928        4.2560575163       14.2039500145
  H        19.0571657950        4.2284606799       13.2100339906
  H        19.7151153002        4.0710463742       14.6351964640
  O        21.5828338613        7.8065848382       10.8863466817
  H        21.0347185112        6.9997145647       10.7179705071
  H        22.5211179623        7.4754622844       11.0605860546
  O        -4.3467049439        2.1585419937        8.2882770713
  H        -3.8577047597        1.8513576512        7.4491548819
  H        -5.3369306010        2.1197056276        8.1213725338
  O         5.1717781231        2.8253464463        8.2128454307
  H         5.5850469281        3.4320235472        7.5232731787
  H         4.7776958938        2.0727222424        7.6643663172
  O         1.7921138802        6.1918269839       12.8180143198
  H         0.8117285508        5.9835158426       12.5758266752
  H         2.4574579006        5.8274384505       12.1557129317
  O        20.0626173924       22.2171041699       17.8632198467
  H        19.7522366442       22.8061219113       17.1105708172
  H        19.2046703970       21.8963200997       18.2966642750
  O         0.0249936957        9.1139730495       17.4665900992
  H         0.4460673708        9.7617707272       18.0999169574
  H        -0.7619499349        8.7385618115       17.9829443672
  O        20.8220222929        5.8494286598       17.9284373063
  H        20.1914404620        5.0898279142       18.0794536679
  H        21.0911914479        6.1006899269       18.8514846722
  O        -1.1310342829       17.7882684518        3.9456621115
  H        -1.3620871983       18.7731070977        3.7536402969
  H        -0.1811139169       17.7777254934        3.6024512490
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  O        19.4167879642       11.2814033404        5.9857809641
  H        19.6950573990       12.2400745518        5.9167903608
  H        20.2019445198       10.6504423811        5.9919721306
  O        13.8242715639       24.7672941043        4.1843493900
  H        14.0324195122       23.8703759683        3.7791000798
  H        12.8452825677       24.7347460506        4.4299237367
  O        -1.7543057850       20.6584104223        9.5218614017
  H        -2.4804840370       20.3604328852       10.1495238865
  H        -1.4111778059       21.5162748919        9.9468468919
  O        22.8349933854       13.2242025112       19.2934796213
  H        22.0690975797       12.6588280042       18.9678892942
  H        22.6275179406       14.1196961286       18.8985208669
  O        10.9714090545       18.6151296862       23.1958284965
  H        11.5505821216       19.2812066340       23.6575501609
  H        11.5488752584       18.1134825212       22.5317355130
    2703
 i =       30, time =       15.000, E =     -1170.3625435595
  O        12.1726672293       10.2320410187       12.0873604460
  O        10.0672175897       10.6536528069        9.0882349524
  U        11.0569533706       10.4620123163       10.6409078621
  O         2.1062839810       19.8546912292        0.2053998345
  H         1.2583171509       19.8187091342        0.8384388256
  H         1.6438150489       19.8546899757       -0.7626645125
  O         9.9018974321       12.3536810982       17.5898434651
  H         9.6523554958       12.4056947463       18.6313311703
  H        10.5655224374       11.5516971218       17.6395021174
  O         4.9963021289        2.5149975090       24.6758563772
  H         4.2358042210        1.7812709807       24.6072934919
  H         4.5824892323        3.3305182012       24.0949565555
  O         6.4452385104       -0.2924272583        6.5809673807
  H         7.1836411182       -0.4589381532        7.3377141464
  H         6.5602721541       -1.1875590955        6.0138444479
  O         5.5723101390        1.8644497667       13.0979609765
  H         5.8331682126        1.7355397206       12.0770143298
  H         5.1157813129        0.9941756366       13.4510701829
  O        11.7832288734       19.4334668407        2.7958030816
  H        12.6719587750       19.7228065422        2.2571997441
  H        11.2211755765       19.1329174742        1.9275945624
  O        -2.3829272969       -0.9280704514       -0.5949221768
  H        -3.1942410174       -1.6342542167       -0.8412687659
  H        -2.0100414851       -1.3419956915        0.3001858545
  O         3.5638564078       22.3495898853        6.4399523194
  H         3.5577930431       21.5440669919        5.7718516381
  H         4.5798938003       22.6197031293        6.4591654049
  O        -0.1141662391       18.2253078024        9.9232000440
  H         0.4280805463       18.4065077813        9.0458649962
  H        -0.4627567019       19.1860676543       10.2194319946
  O        -1.4248451906       14.4527300894        6.2282404524
  H        -1.6808222900       13.6223530653        6.7963176221
  H        -2.3306483467       14.9362158618        6.1245151259
  O        20.8538802637        1.2371745499       15.9495149652
  H        21.2165772806        2.2135136812       15.7875477678
  H        21.7632194552        0.9213630747       16.3072020372
  O         6.1243033542       20.1168596916       22.8971348154
  H         5.7079832565       19.8999277904       23.8528549241
  H         6.5209012168       21.1117024045       22.9570214275
  O        11.8499538364        8.1853417802       -2.6225235191
  H        11.6873922772        8.8505851396       -3.4119500131
  H        11.6833590617        7.2443571748       -2.9851217234
  O         0.8910336546       17.7827618391       19.2957576895
  H        -0.1733858160       17.9041729564       19.0767520197
  H         1.2630013296       16.9065375869       18.7932182597
  O        15.1808330304       -1.6172855067       16.3109104099
  H        15.5135126586       -1.0177066285       15.4865511573
  H        15.1052397554       -0.9224490041       17.1315755864
  O        22.6530912726        8.8298741102       24.6381281814
  H        22.8383633338        8.0914952711       23.8983245441
  H        22.8004519582        8.4037145776       25.5538476715
  O        -3.2930919238       12.3697283536       14.1043987301
  H        -3.4255506651       13.2754859064       14.7027891914
  H        -4.1376620821       12.4288904518       13.4960459511
  O        10.2851961311        6.2237738007       24.4479232718
  H         9.5026133636        6.8738322326       24.6078226089
  H        10.4165966107        6.3569305691       23.4309978230
  O        22.2391632265       20.2965330739        8.7248120758
  H        21.8362817801       19.3689961812        9.0608540944
  H        23.0631029589       20.0692705370        8.1667618540
  O        10.8355502867        8.1146987522       10.5012577798
  H        10.4476933987        7.7489882358        9.6259610975
  H        11.3192265584        7.3708010807       10.9398084983
  O        12.6087689622        0.5156924875       19.9886894583
  H        13.6253462521        0.7948350210       20.2747970901
  H        12.0865204872        1.4896277713       19.9437975086
  O        12.5744767911       18.8582928477       -0.3786778271
  H        11.6898407128       18.8613388041        0.1804438011
  H        13.1545041270       19.5276177548        0.1421340074
  O         2.7861768288        8.6567208110       14.5404401120
  H         2.6610621271        7.6236554170       14.2261153467
  H         2.8940646261        8.7045739767       15.6395074847
  O        12.3525807306       11.6464058285       -0.8040450875
  H        11.9778291201       10.7696085393       -0.2480806140
  H        12.3587440571       11.3710244883       -1.8025341346
  O        12.6996304037        1.5021043210        2.4666929185
  H        13.4367070879        1.7020760042        1.7120956465
  H        12.6245328088        0.4218297776        2.6090753682
  O        16.3076175142        6.6996068986        8.3891976390
  H        16.6418231760        6.4976718023        9.3755790630
  H        16.3471091200        5.6976968336        8.0071684148
  O         7.8792817039       13.2911629855        6.7266073731
  H         8.4445740914       13.6383263771        5.8807879066
  H         8.5182459131       13.5391368585        7.5315404905
  O         8.1850203897        3.6437881772       -1.9238006065
  H         9.0522118144        3.2314149992       -2.3329368501
  H         8.4092909815        3.8932379340       -0.9144834074
  O        19.6358596940        8.2503250031        2.3717915780
  H        20.0827160638        8.5996017360        3.2388133979
  H        19.7079291247        7.2009745103        2.5223038807
  O        19.3410185099       19.8938428704       -1.9896644855
  H        20.0657718473       19.2548468988       -2.3695595098
  H        19.2480618357       20.6486988575       -2.6920244857
  O        23.0716970781       22.0053521986        4.3389412608
  H        23.8244786929       22.3201954141        3.7428102287
  H        22.7628292338       22.8083573668        4.9958968410
  O         0.2825826120       12.6189621573       11.3887310291
  H         0.6127559992       13.5201003813       11.8680463729
  H         0.1960709742       12.9348157768       10.3821466830
  O        12.3588638861        4.0632590748        2.9454748564
  H        12.7412591722        3.1466758904        2.5751723943
  H        12.5922310733        4.0674493789        3.9784005854
  O         8.8019876253       15.8703457395       16.9071700568
  H         9.1045511111       15.6467612401       17.9205295211
  H         8.5194423028       16.9188958931       16.8899002794
  O         4.4601140614        4.2124215760       23.1437301344
  H         4.9859108582        5.1684289241       23.0280599808
  H         3.3730415430        4.3012102911       23.1679540738
  O        10.9587218112       20.9951161682        4.5335128760
  H        11.3152886401       20.1623954271        3.9270048158
  H        11.4717266222       20.9609602799        5.4518395480
  O        12.7400082463        9.5907388421        9.3148888472
  H        13.4309527993       10.2489169862        9.1546647771
  H        12.8163966914        8.9197170605        8.5797393378
  O         5.8780095479        5.2716305488       -0.6707332504
  H         5.3755167230        6.1924524800       -0.4901422694
  H         6.5322377846        5.4158358516       -1.4447756611
  O         3.2205607561        2.9519002549       15.8538761899
  H         2.8874945196        3.9629598184       16.0577267535
  H         3.3791598399        2.5706917958       16.7967361243
  O        18.8348248554        8.1276194859       -0.3957855310
  H        19.2361604769        8.2730499283        0.5717528710
  H        19.3034914468        8.9051664617       -1.0095984343
  O         8.0204839034        4.6776536536        4.7217700020
  H         8.9381792081        4.6330183218        4.1739962102
  H         7.4945913574        3.8600936927        4.2434870280
  O        16.7702931653       22.4728625111        0.0081800856
  H        17.5503749810       22.8511000748       -0.6268074024
  H        15.9298521580       22.4888068984       -0.6446339394
  O        -2.0124168145        7.7636787327       25.2100700266
  H        -2.5758256612        8.6612893285       25.2397052736
  H        -1.8713265588        7.5269187398       26.1823898011
  O        -3.3259157234       23.0559145960        2.9542677891
  H        -2.6092643091       22.4918138437        2.4133269274
  H        -2.7546082497       23.4270503419        3.7481148275
  O        13.6999455343       18.9449153957       20.3917468646
  H        13.1398380323       19.2840098830       19.5487334767
  H        14.1275034041       19.8143116528       20.8416398915
  O         0.3643800911       -0.1012152442        6.8614886719
  H        -0.2450350022       -0.1765396885        7.7697495770
  H         0.1232136779        0.8916029930        6.5461947934
  O         3.6424068044       15.6030133434       13.4731796889
  H         4.2997837232       15.7087848212       12.7489488941
  H         4.3142621110       15.5747809150       14.2902940156
  O         4.3789963748        1.0285391250        7.5965857202
  H         5.1844379931        0.4645331879        7.1983454848
  H         3.6105036571        0.3636960796        7.8923019135
  O        12.5622373588       -1.0064829867        2.6599751755
  H        13.5170689855       -1.2429057886        3.0666817481
  H        11.9960097807       -1.8176145554        2.9670014349
  O        19.7172649608       13.2542902925       10.3136513523
  H        19.1447274429       12.3871371814       10.5463289752
  H        20.7684391642       13.0128399346       10.2644876001
  O        -4.3712186001       18.9673327294       -0.1013550172
  H        -4.9309633508       18.2939255966       -0.6416806056
  H        -4.9799486587       19.2892527669        0.6487299336
  O         4.6779645827        9.3828768526       13.1005841239
  H         4.5779631318       10.4107262406       13.3142026300
  H         3.9594552098        9.0068388113       13.8091921564
  O        14.4905442356       17.2297283051        4.4327617836
  H        14.8723802317       17.8879700788        5.2136257425
  H        15.0382142342       17.6952234992        3.6043203357
  O        15.3560692800       20.2622360045       25.4373728564
  H        15.8013934097       20.4674937754       24.4684458336
  H        15.8006259507       19.4351123769       25.7955484128
  O        11.3276595226       21.2327167464       20.5269076155
  H        11.5369014242       20.3622565462       19.9509022522
  H        11.0865184205       21.9537239586       19.8210213032
  O        18.0043027694       14.2098976036       19.9317344609
  H        18.7931436068       14.0624376923       20.6044014180
  H        18.3656651613       14.6365654229       19.0458578594
  O        14.6170739317       24.0392513253       23.8420871616
  H        14.0018074290       24.7704843404       23.5446714425
  H        14.0454384602       23.1464964546       23.8944012396
  O        -0.3598836259        5.3113579911       10.1337740073
  H        -1.3732604616        5.0054039850       10.0504005864
  H        -0.3820343433        6.3633042635       10.0364619964
  O        20.0697497226       20.6605210048       15.4191036519
  H        20.2460398944       21.7055413874       15.1067270831
  H        20.6166300277       20.4782979717       16.2989243691
  O        15.8335408872       -1.0227196370       21.6269216712
  H        16.7585863896       -1.3958012575       21.2434088678
  H        16.1644083564       -0.9530556934       22.6133138846
  O        16.0496361254       -2.9186444355        6.7832173186
  H        15.5162779772       -3.4642724786        7.4606048090
  H        16.0639591563       -3.6313150169        6.0397548664
  O         8.7390087624       20.6582430956       13.5229368206
  H         8.7241227089       21.7030209350       13.6837120303
  H         8.1139605135       20.2259598257       14.2666992021
  O        19.1826335070        4.2998100166       15.0439264429
  H        19.5647882989        4.1118644074       14.0570165762
  H        20.0718940697        4.0577910029       15.5376934779
  O        21.9239569040        7.8272894083       11.7389499613
  H        21.4121431162        6.9097331049       11.3802933497
  H        22.8814251610        7.4888756790       11.7679164944
  O        -3.9628877155        2.1853280002        9.1555211708
  H        -3.6030267304        1.8232193555        8.2464787410
  H        -4.9300998305        2.0747442007        8.9596513437
  O         5.5044209561        2.8321437629        9.0595729583
  H         5.8828794700        3.5136806029        8.3211725091
  H         5.0578958901        2.0163139617        8.5436831139
  O         2.1360217263        6.2324779923       13.6698633701
  H         1.0820639971        6.1736537557       13.4269390297
  H         2.5777515043        5.6961306288       12.8826788117
  O        20.4076931101       22.2029118372       18.7531675111
  H        20.0482241510       22.7878001260       17.9529837081
  H        19.5168781692       21.7974858474       19.1821629804
  O         0.3707813806        9.1482849070       18.2842538171
  H         0.9278752385        9.7118965842       18.9437862107
  H        -0.5102107785        8.7669584572       18.8085636596
  O        21.1494315542        5.8345763372       18.7430554056
  H        20.4256289411        5.0747993024       18.9449767660
  H        21.4649179902        6.1900980583       19.7310316891
  O        -0.7638070845       17.7817252039        4.8043525580
  H        -1.1071132452       18.7627084510        4.5373987975
  H         0.2022803917       17.7616274328        4.4587408517
  O        -1.5789145331       18.2440789892       18.5147591200
  H        -2.1560800327       18.8520904014       19.1764872072
  H        -1.8981412894       18.4989401371       17.5134933144
  O        -4.0690584670       23.1968993189        0.0825023107
  H        -4.0895287282       23.2136606690        1.1069745315
  H        -3.5143912155       22.3850790690       -0.2941531962
  O        18.8135459565        1.7961972085       18.0154285096
  H        19.5678607371        1.4923240241       17.3491581553
  H        19.2436068245        2.4424360490       18.7303574470
  O        21.6219283399       22.6574926363        7.8877201270
  H        21.8638825135       21.6493334447        8.1687589033
  H        20.6107109618       22.8305243076        8.1516830002
  O         3.4182778851        0.4318975478       24.4261573723
  H         3.7380502787       -0.3145632145       25.0448500553
  H         2.3453129742        0.4909137945       24.5207157697
  O        -0.2609725343       22.2237249213        4.4829226746
  H        -0.8640353758       23.0911229994        4.3769947046
  H         0.4970827962       22.5303947704        3.7436877073
  O        -4.1416020468        1.1190421624        3.4879401836
  H        -4.8716791398        0.4128387301        3.4867607075
  H        -3.3794269531        0.6963531698        4.1144170368
  O        13.1412761426        4.3322761426       11.7958343049
  H        13.9704215697        4.1490719012       12.4348972962
  H        12.3621937285        3.9333239914       12.4570341535
  O        21.7614577716        3.5250547121       15.4260070727
  H        21.8159379800        4.5261549806       15.8439612759
  H        22.1222022312        3.6952933900       14.4292095829
  O        22.6059655466        7.3367502603       -1.4738466119
  H        22.6987182106        7.8772426319       -0.5361067931
  H        23.5559093194        7.0131685057       -1.6497019164
  O        18.4348316044       17.6077058598       16.4837581459
  H        18.7111660140       17.4132517101       15.4396206093
  H        19.4474164485       17.6969517686       16.8524726353
  O        11.9993880476       14.2541912985        8.3163291506
  H        12.8912853296       13.9867116693        7.8401588957
  H        11.7383865727       15.2621092914        8.0118897312
  O        21.9561663244       10.0351292425        7.0875799378
  H        22.8786548180       10.1754081880        6.6683346273
  H        22.0714973457       10.3647650821        8.0610484929
  O         4.8898565421       -2.3829948071       18.3768039684
  H         4.7345989278       -2.2450806535       19.4620069311
  H         4.7298721796       -3.3951368647       18.3425360449
  O         4.9453895211       19.5023648088       25.0151343000
  H         4.1900346661       18.7770441469       25.0432588574
  H         4.7185990233       20.1714733079       25.7571055207
  O         1.0196142994       -2.7827845640       14.3025825513
  H         1.4514015608       -3.5039017328       13.6940437551
  H         0.3904077194       -3.3611560648       14.8840042642
  O         4.5202675545       19.4812952045       10.9662694301
  H         3.6618163547       20.0620334148       10.7340142428
  H         4.1741631082       18.6028563789       10.6443048290
  O        20.1091451065       11.4909583761       17.4198562003
  H        20.9190069654       11.2568703092       16.8076626269
  H        20.4931923451       11.7901469566       18.3764246863
  O         9.3360608645        1.3022637336       21.1711616042
  H         9.9039940611        0.6898400416       21.8741284851
  H        10.0673542400        1.9428439501       20.7733039128
  O         5.8379089213       15.0355366378       -2.4683273996
  H         6.2742229416       15.8695139930       -2.8620019485
  H         4.8919801435       14.9280152043       -2.8490893366
  O         1.9874037243       20.1567141671       10.6004312639
  H         1.8610809067       21.1127159382       10.2519841259
  H         1.9115162792       19.6501409780        9.6256907308
  O         0.4080471412        8.0680131791        6.1805044957
  H        -0.6115204715        8.3738283415        6.4546466190
  H         0.7923888795        8.7992107929        5.4810732965
  O        17.5996901326       14.8525888263        3.0567205716
  H        17.7138630355       13.9129835454        2.5924066861
  H        17.1648602028       15.5173114692        2.3302287673
  O         9.0912833476       14.1852239628        8.7721691527
  H         8.8317642751       14.8437042106        9.5265755882
  H        10.1165401983       14.3414508413        8.6665510382
  O        -3.8068645019       -2.9013651522        8.2779368274
  H        -3.5972087816       -3.1709751372        9.2237616044
  H        -3.4793576955       -3.5370816362        7.5588610529
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  H        15.0302663349       23.0882522578       -2.7144659082
  O         7.2837247144       10.1732601118       -0.4236008643
  H         7.9055999917        9.3448887043       -0.1891097914
  H         6.4762312012        9.7847512320       -1.0417049572
  O         1.3355583176        0.4374072295       21.0147629614
  H         1.1282091103       -0.5952091721       20.8928563281
  H         2.3689634998        0.4397050398       21.2436096333
  O         3.9771444247       -2.6295556512        1.5944223248
  H         3.9188169280       -3.6627094324        1.4248135741
  H         3.1369204022       -2.1110382369        1.1488739773
  O        19.1674009925       19.8454839737       21.0300263637
  H        18.6402632308       19.0271261603       21.5038728795
  H        20.1681536307       19.4925878132       21.0734500793
  O        13.6760440131       21.2014317981       13.2334703589
  H        13.3662479226       20.6496101700       14.0913256244
  H        14.1369775286       20.4861209162       12.6316566621
  O         6.8605304842       11.0426089513        9.7859176173
  H         6.6189840862       10.3252196126       10.5940369446
  H         7.2029338428       11.8864908570       10.3426478468
  O        -0.6484648781       -1.6257848033        4.8683759172
  H        -0.0727959686       -1.0585345673        5.5380055013
  H        -0.2581764398       -1.3246498148        3.9602383533
  O        17.4834641881       19.4588166560       12.8171982941
  H        16.4596910251       19.3884187622       12.4903857544
  H        18.0337988314       19.7991016489       11.9142170986
  O        10.1051998198        1.8580952164       -2.5683606007
  H         9.6654320415        0.9918050313       -2.8905985240
  H        10.5888703722        2.2581059223       -3.3836060299
  O         6.1003934326       22.4049564028        7.0202197474
  H         6.4332626592       22.7326240160        7.9890676797
  H         6.7764804449       22.7069397629        6.2665944135
  O         9.8051176986        6.2415898676       16.5059056094
  H         9.3955649947        6.7113912214       15.6028524051
  H        10.3937549737        5.3953440003       16.1706872002
  O         0.7434871668        3.6353822276        8.8733103346
  H         0.2040564139        4.4987904874        9.2793427162
  H         1.5940874567        4.0811380366        8.4360084541
  O        17.1620332161       17.3705011492       24.5061581193
  H        16.0787356986       17.1751064684       24.4032914489
  H        17.3142880491       17.8420931144       25.4121106249
  O        14.5513024917        2.3096843267       23.8624917433
  H        15.2147840011        2.5868403573       23.1522586969
  H        14.9811205245        1.5165422142       24.4040066517
  O        12.0213326703        6.6687501573       19.7984814040
  H        12.9864781080        6.3372886875       19.3913568619
  H        12.3671466878        7.2697017199       20.6252041631
  O        15.7031367461        7.3952164506       16.4708557754
  H        16.5668979636        7.2699262005       15.8429205335
  H        15.0492084667        8.0368717752       15.9113405379
  O         2.6386456560       17.9536828529       25.3061987830
  H         2.7796017679       17.2903472786       26.0483507335
  H         2.3644649212       17.4298103564       24.4400188569
  O         1.3699654874        9.5819066990        4.4234480691
  H         0.6864632779        9.7972759425        3.6274616199
  H         1.4395877159       10.5376495584        4.8957036777
  O         2.9377391027        4.9926611938        8.1452823393
  H         3.4578950016        4.9576592518        7.1919305655
  H         2.5798280669        6.0353216865        8.1676585453
  O        19.0238146278       -0.3318139483        8.4778226832
  H        17.9605576865       -0.4739641762        8.3720135725
  H        19.1442360088        0.7181269783        8.6442755354
  O        19.7991225829        2.2883782801       21.6521122604
  H        20.4822091105        1.5430644106       21.3183770215
  H        19.3088890579        1.9146990567       22.5551354329
  O        14.8447429122       -1.2297960206        3.6671638239
  H        15.0140836820       -2.0357595104        4.2733682601
  H        15.1675352067       -0.4265602726        4.2550078460
  O        21.9679311722       19.4280587947       21.2807991070
  H        22.0808000133       19.4014363403       22.3563807205
  H        21.9753696400       20.4413131187       20.9917240989
  O        17.6824507332        3.9139732687        5.5052891998
  H        18.6588146941        4.0342811030        5.2204578726
  H        17.3024059573        4.7911205283        4.9498319248
  O        21.5161831997        4.7208796355        8.6002632677
  H        21.2721854388        5.1439373029        7.6796098485
  H        21.7576501123        3.7103408701        8.3504381030
  O        10.8191047836       19.6108693676       16.1097642542
  H        11.6679264610       19.3733264274       15.5282152173
  H        10.8985907167       20.6888717310       16.2297038815
  O        -4.2853932327       -2.5093579598       -0.5774372304
  H        -4.7955693586       -2.0773873627        0.1981591326
  H        -4.1349282796       -3.4421096150       -0.1950569907
  O        17.0559010764        3.1813166521       16.4690236345
  H        17.8677716884        3.4624102475       15.8286779286
  H        17.5701323043        2.6733907148       17.2603303414
  O        -1.3318382848       19.9679066298        4.1409844754
  H        -2.3042461047       20.1775447314        4.5150383070
  H        -0.9402863785       20.9481172501        4.0938757618
  O        -0.1280739704        5.6140831405       13.1334699616
  H        -0.9840720713        5.0308062623       13.3684079259
  H         0.4271544296        5.0255030928       12.4419749296
  O        14.7169393470        6.1732122089        0.1824846726
  H        13.7463178641        6.1989042927        0.7135023364
  H        14.5515595542        6.9708231658       -0.5355279734
  O        20.0304799529        0.1000211760       13.6443569987
  H        20.2148305160        0.4848814140       14.6300725789
  H        19.2124080226       -0.5317891819       13.7235337655
  O         3.4811995200        6.2513684374       25.4698822765
  H         2.6089248925        5.7649694940       25.1224303077
  H         3.6487143892        5.8909321185       26.4079606730
  O        20.9276905458        8.9200024217        4.6824300440
  H        21.4032089988        9.2007000167        5.5907128436
  H        20.4370033110        8.0467665898        5.0672797277
  O        14.2266709493       13.2898834525       -0.1606005338
  H        14.6663862011       13.3177280135       -1.1513117243
  H        13.3602437099       12.7218319146       -0.4610638629
  O         7.2029443755       23.5266667588        0.7268555291
  H         6.7702143764       23.2094045416        1.6385563382
  H         8.2615295144       23.3083384860        0.7459114596
  O        15.0757609048       13.0566574913       -2.5203544435
  H        14.2488282711       12.7467258611       -3.0384270453
  H        15.5016565711       13.6614302971       -3.2343024140
  O         1.3868123827       11.8517643052       -1.5337587885
  H         2.3726806617       12.0453842026       -1.2636612088
  H         1.5069746711       11.0671004945       -2.2110738138
  O        -3.4237982541       15.4360010974        3.1914278671
  H        -3.6015624381       16.4782241298        3.1131165142
  H        -4.1670554578       14.9666536110        3.6965755013
  O        12.6690081444       -3.3512557411        8.4838091433
  H        12.0383899593       -4.1582737043        8.6535044470
  H        13.4883359199       -3.8789490797        8.8009528010
  O        -2.7432899421        1.9161322528        6.9365084426
  H        -2.7566995592        0.8768488941        7.0799383464
  H        -1.7240411639        2.2263852651        6.8286849675
  O        -3.7749900329       19.8401071176       11.9698058718
  H        -4.4247156525       19.0508726377       12.0332421026
  H        -4.3009914211       20.5286227916       11.4258513573
  O        16.5577590820       20.2837125885        1.3503152234
  H        16.4782648527       21.2259627990        0.8647457388
  H        17.5044198887       19.9488121768        0.9709129089
  O         2.0903851069       18.8933053025        8.4646868193
  H         2.5493965073       17.9950464444        8.1183990515
  H         1.9642429130       19.4713189312        7.5933024251
  O         7.2296529070       16.9751135399        4.6838379161
  H         7.1444927396       15.9647190811        4.3325041759
  H         8.2790802568       16.9893777677        4.9758314720
  O        11.6609415160       19.6188073981        6.8990138603
  H        11.6816119223       18.9192519580        6.1026171485
  H        11.1880336535       19.1538447651        7.6842830674
  O         2.1757444396       -0.4251835851        8.5439239597
  H         1.5576954664       -0.1034587262        7.7213771057
  H         1.9187792409       -1.4674828509        8.3891175145
  O        -1.6584962427       -0.4150966346       25.0659852265
  H        -1.7961766801       -0.6920339613       26.0389112487
  H        -1.6050464404       -1.3119624703       24.4752753308
  O        13.3967827502       16.5465665903       -1.8754852572
  H        13.8545315537       16.2108968253       -0.9598108657
  H        12.9066703393       17.3558092424       -1.4598571391
  O        15.7622284183       -2.0415745616       -0.7220797421
  H        15.8642286742       -2.2210323652        0.2983743205
  H        15.1944658694       -1.1439524530       -0.8216319736
  O        -1.8727022213       10.0578176486       20.9011401661
  H        -1.7882649436        9.2433726340       20.2470076730
  H        -2.3627971459       10.8101664214       20.3127707237
  O         8.1279961514        7.4569351251       25.4256810623
  H         7.7504166843        8.1585119971       24.7022505231
  H         7.2531984456        6.8672614196       25.5204489147
  O        18.3813397704       21.0961430499        8.4436236038
  H        17.3446568661       21.1028874327        8.2372595250
  H        18.7242008318       22.0763142729        8.5406273727
  O        15.9301587862       21.3126415496        8.1384933615
  H        15.5282280605       21.3619040511        7.1368695972
  H        15.2653946589       20.6754481542        8.6768234913
  O        -0.1177523973       24.0899266900        8.8768948861
  H        -0.5628075771       24.6008618411        9.6157437906
  H         0.0411740412       23.1645500373        9.2990049674
  O         2.2071856924       20.8609787567       13.1182222953
  H         2.2111440596       20.7847027694       12.0768455644
  H         1.6837746886       20.0061240399       13.4059000843
  O        22.6902513995       -2.9915260023        3.3786758172
  H        23.1653389603       -3.4570876918        4.1503388406
  H        22.0409322698       -3.6940741207        3.0058769256
  O        -4.2218469523       13.2689973650        5.9328686616
  H        -4.4929163140       12.7565344096        6.7883552195
  H        -5.0178558683       13.8652451016        5.6780633115
  O        -2.8104645631       16.6842177098        5.5743930753
  H        -3.3741268940       17.2119567824        4.8703264046
  H        -1.7901909269       17.0459454642        5.4622624007
  O         3.5605388927       23.5792883805       17.8380851230
  H         3.4009658670       22.8635657896       18.5389496849
  H         3.0587653155       23.3137553339       16.9638187155
  O        14.7467539425       14.8827458089       17.4362101491
  H        15.0458839747       13.8588604490       17.1366478502
  H        15.0419853215       15.5482297846       16.6630723257
  O        -4.1787369453        5.8088559743       19.7002765663
  H        -4.8375789168        6.0377713339       20.4376760228
  H        -4.0481159279        6.6760593961       19.0508012847
  O         6.6072855600       16.1366630698       20.2343362357
  H         5.5360820529       15.9518891920       20.2932691922
  H         6.9598303977       16.0803543041       21.2759586893
  O        11.4356874534       10.0806756705       17.7095210568
  H        12.0858511605        9.8619592212       18.5203346437
  H        10.7782846980        9.2638934058       17.8568569999
  O         7.5713412795       10.1194930949       15.2696797539
  H         7.1037401773        9.4504767836       14.6009708521
  H         7.2032854209        9.7012810370       16.2049817211
  O         8.3093840218       11.8821654633       -2.0104189042
  H         8.9415540880       12.4043002373       -1.3731415903
  H         7.8033561745       11.1533804522       -1.3896444684
  O        22.3322067842       -2.0939973689        6.7813964423
  H        22.5125765866       -1.0799907442        6.5975802704
  H        23.1777095111       -2.3673431481        7.2582873570
  O        -2.8492706611        5.7986199422       23.6608151618
  H        -2.5152441389        6.6399255929       24.2079871304
  H        -2.9292424767        4.9664339381       24.2501192623
  O        20.3682965754       12.8002820388        1.9787425411
  H        19.3318914629       12.5488264731        1.9010934415
  H        20.7865155864       12.3072030431        1.1589890567
  O        23.0358624503       -2.3309155550       25.0120126927
  H        23.1143074210       -3.2795232465       24.6201018644
  H        23.4776100509       -2.4808607633       25.9230773948
  O        20.6763529207       17.7957517513       25.2163262134
  H        21.3646687687       17.7653092081       25.9769186114
  H        20.1124947661       16.9064165065       25.4611007105
  O         2.4336533977       17.6715736038       21.3558474528
  H         3.0656666425       18.5719470685       21.2685907602
  H         1.7211328835       17.9268704229       20.6096791674
  O        -0.7519365310        3.4802056717        3.0923115551
  H        -0.1881380839        3.2414952136        2.1934316659
  H        -0.0124085289        3.3889406517        3.8424864452
  O        17.5060082521        1.5843825929        4.5562880017
  H        17.5149090528        2.4243866482        5.2330634069
  H        17.3691695080        1.9911261480        3.5691246937
  O        19.6551397179        2.1046504367        9.3697244281
  H        19.0472471912        2.9645776019        9.2600573130
  H        19.5280222460        1.9039868070       10.4076478741
  O        19.3764063876       23.7757457253       16.7523456339
  H        19.9216098792       24.6323131358       16.6757885513
  H        18.3503185310       23.9882168574       16.5981216508
  O        19.7441921870       11.2659953210        6.8307941709
  H        19.9712919981       12.2796340461        6.6301671429
  H        20.6392843938       10.6923427127        6.9774872624
  O        14.1582454976       24.7779336617        5.0145535410
  H        14.5276117862       23.8483281264        4.6891456377
  H        13.2069098271       24.6619887323        5.2865255628
  O        -1.3817361206       20.6579531324       10.3823028415
  H        -2.1793306870       20.3743795047       10.9813591501
  H        -1.0696095360       21.6436474848       10.7577841771
  O        23.1899039589       13.1964380650       20.1310731428
  H        22.3729921218       12.6234126147       19.8075200442
  H        23.0527810552       14.1354056440       19.6523758947
  O        11.3027744756       18.6285871458       24.0498282980
  H        11.9478824649       19.3452415807       24.5057774417
  H        11.8600405578       17.9329096743       23.4326149564
    2703
 i =       40, time =       20.000, E =     -1171.0340828368
  O        12.2374728065       10.2673110592       12.1505112722
  O        10.1189560083       10.6781568367        9.1588838022
  U        11.0920476074       10.5191475312       10.7011567527
  O         2.1444563764       19.8902051552        0.2903465898
  H         1.3384368368       19.8263103810        0.9015764390
  H         1.8006224963       19.8835962043       -0.6473357981
  O         9.9192859163       12.3824858322       17.6577719882
  H         9.6119883643       12.4064796909       18.6151348617
  H        10.5764003128       11.5728526028       17.5877511988
  O         5.0472112206        2.5787223846       24.7598600594
  H         4.2505787271        1.9875540238       24.6078564620
  H         4.7090800318        3.3697021871       24.2023410135
  O         6.4867790586       -0.2138509316        6.6762290513
  H         7.1794205299       -0.3626399018        7.4466935626
  H         6.4161083353       -1.1087640663        6.1196278408
  O         5.6170794711        1.8952286083       13.1707219353
  H         5.7680438873        1.7084686374       12.1737995999
  H         5.2101976443        1.0099270793       13.5245334247
  O        11.8085838093       19.5050108002        2.8588159297
  H        12.6531278815       19.8191716691        2.4036340628
  H        11.1878178776       19.1607780357        2.1496091350
  O        -2.3291727339       -0.8615844551       -0.5478836785
  H        -2.9676436021       -1.5201655039       -0.8581045002
  H        -2.0383062367       -1.2156890945        0.3802767209
  O         3.6559206408       22.4211687304        6.5128599794
  H         3.6168694752       21.6673695723        5.8683670521
  H         4.6445987151       22.6604462625        6.5284135066
  O        -0.1218746075       18.2903743292        9.9962316053
  H         0.4359448289       18.4443915177        9.1748259236
  H        -0.4438383126       19.1938194673       10.2886349094
  O        -1.3754846101       14.5016533056        6.3086150281
  H        -1.6395250017       13.7017944490        6.8777994829
  H        -2.2234391805       15.0196662877        6.0246691342
  O        20.9264752844        1.3168903976       15.9942697832
  H        21.2032864925        2.3230228393       15.7862460752
  H        21.8306818743        0.8781399765       16.3333300619
  O         6.1257064441       20.2119399220       22.9462947175
  H         5.7165865358       20.0314286796       23.8759765429
  H         6.6439674662       21.0937086648       22.9562657116
  O        11.8794752639        8.2451159897       -2.6097718348
  H        11.7872384260        8.7496623362       -3.4659814063
  H        11.7947279271        7.3364145976       -3.0398441813
  O         0.9340548369       17.8108722052       19.3372267061
  H        -0.0041822587       17.9348651680       19.0441411833
  H         1.2848553994       16.9953588406       18.8325034730
  O        15.2035190589       -1.5346602268       16.3414424030
  H        15.5284119763       -1.0916403593       15.5032448559
  H        15.2442321268       -0.8768228247       17.1178991212
  O        22.6958971799        8.8715889219       24.6939295992
  H        22.8202436184        8.1809911801       23.9804817234
  H        22.8487819081        8.5155529720       25.6026216297
  O        -3.2687985675       12.4375000193       14.1706985193
  H        -3.3259230523       13.3003857747       14.7583727991
  H        -4.0466458916       12.5188351409       13.5766483912
  O        10.3157237107        6.2601019657       24.5169402105
  H         9.5192493997        6.8460215029       24.8482049051
  H        10.4301564243        6.4079914387       23.4971215975
  O        22.2919543234       20.3387376480        8.8071426957
  H        21.8783999310       19.4931039311        9.2294542783
  H        23.0136302796       20.0026135284        8.1793223738
  O        10.8489455443        8.1720592124       10.5730499347
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  H        11.3647602304        7.4272836177       10.9483879336
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  H        -4.0539444608       -3.3861922256       -0.2861222728
  O        17.0751036297        3.2034462494       16.4909941835
  H        17.8337585331        3.5573818905       15.9557220374
  H        17.5979368719        2.8282676518       17.2501615012
  O        -1.2931657630       20.0284871180        4.1678101588
  H        -2.1829243371       20.3110874801        4.5679244004
  H        -0.8397604387       20.9607625249        4.1289910087
  O        -0.1032035177        5.6697866081       13.2194115811
  H        -0.9188599949        5.1509876816       13.4867733638
  H         0.3729111280        5.0377694679       12.5855079410
  O        14.7166493641        6.2326078889        0.2516879069
  H        13.8436078375        6.1925774115        0.8254656710
  H        14.5759574565        7.0060158572       -0.3918352370
  O        20.0676206971        0.1894705335       13.6996379713
  H        20.2351002834        0.5839223325       14.6174929714
  H        19.2813679297       -0.4793969188       13.7539216053
  O         3.5345317384        6.3295917553       25.5158443300
  H         2.5950447712        5.9961240082       25.3041771790
  H         3.6447388807        5.9963466736       26.4590410984
  O        20.9705086055        8.9771246786        4.7367810058
  H        21.3825179120        9.1845243287        5.6043225838
  H        20.4615851386        8.1844259427        5.0511969893
  O        14.2673766200       13.3544055143       -0.1099186521
  H        14.6096182598       13.2540291975       -1.0602316315
  H        13.4303093495       12.7919179803       -0.2298799276
  O         7.2519374227       23.6053821418        0.7665230195
  H         6.8443562959       23.2348688223        1.6075656322
  H         8.2480853205       23.4470618716        0.8394913686
  O        15.0961998374       13.1329024516       -2.4577942077
  H        14.3635715377       12.6704227272       -3.0113500710
  H        15.6176297029       13.7243877891       -3.0758594370
  O         1.4219185259       11.8873307573       -1.4676988949
  H         2.3804270880       12.0834283642       -1.1781239483
  H         1.5277478437       11.0943132092       -2.1322158057
  O        -3.3653186774       15.4807582497        3.2457867013
  H        -3.5776669726       16.4538013787        3.2222409543
  H        -4.1193563719       14.9769390734        3.6677129061
  O        12.6740139728       -3.3291223521        8.5529138904
  H        11.9418578210       -4.0108529760        8.6240780244
  H        13.4835348370       -3.8749855816        8.7753565021
  O        -2.6922880110        1.9781143595        6.9838103066
  H        -2.6911009524        0.9554062442        7.0987106897
  H        -1.6753216573        2.2378813193        6.9823705077
  O        -3.7517977466       19.8822516721       12.0027680784
  H        -4.3471436392       19.0550013162       12.0697502850
  H        -4.2313867367       20.5933858773       11.4495552074
  O        16.6042833790       20.3464145246        1.4360574076
  H        16.6134515833       21.2427382019        0.9651362346
  H        17.5016411268       19.9983744293        1.0586653060
  O         2.0978903129       18.9269099990        8.4892800234
  H         2.6334680825       18.1594473129        8.0938990814
  H         1.9477917856       19.6154535802        7.7735048672
  O         7.2698970021       17.0400185777        4.7710855708
  H         7.1199596036       16.0797758389        4.4724183893
  H         8.2634864287       17.0058626020        5.0308231438
  O        11.6961101948       19.6732651423        6.9247379533
  H        11.6510213515       19.0551480190        6.1030186348
  H        11.1317968732       19.1957877799        7.6329638343
  O         2.2026993953       -0.3561227719        8.5612131646
  H         1.5185791747        0.0131740378        7.9012020732
  H         1.9002114888       -1.3133463467        8.5133420716
  O        -1.5981431355       -0.3288772452       25.0891357100
  H        -1.7114290918       -0.6840413952       26.0332237911
  H        -1.4966525302       -1.1539529664       24.5101093856
  O        13.4482645768       16.5938462283       -1.8179406465
  H        13.7773304810       16.1742090724       -0.9787704832
  H        12.9094353259       17.3991651883       -1.5075136248
  O        15.7836949578       -2.0033395239       -0.7026017986
  H        15.8724357054       -2.1795348911        0.3061796976
  H        15.3193530016       -1.1111278502       -0.8057437852
  O        -1.8462311785       10.1258554654       20.9595662189
  H        -1.8235502185        9.3396238886       20.2896676537
  H        -2.3062011679       10.8585189883       20.4213813325
  O         8.1349637616        7.4840402355       25.4540040190
  H         7.8173779377        8.1714517101       24.8170475413
  H         7.3058965009        6.8998975969       25.5627634032
  O        18.3970851077       21.1554971699        8.5125551839
  H        17.3362331363       21.1778613341        8.3441234331
  H        18.6218450419       22.1702078977        8.6069704091
  O        15.9574795630       21.3511742143        8.1910135714
  H        15.6554315135       21.3541517685        7.2212070498
  H        15.2388078054       20.8017320102        8.6962596186
  O        -0.0302428997       24.1217275643        8.9160924064
  H        -0.4197500432       24.6248747401        9.7016899977
  H         0.1198269385       23.1893084076        9.2127467662
  O         2.2292926912       20.9325464454       13.1478337388
  H         2.0815511055       20.7948570764       12.1429548786
  H         1.6899116234       20.0994262758       13.4421674180
  O        22.7352728078       -2.9125936033        3.4507940340
  H        23.3526443921       -3.3142476044        4.1334162051
  H        22.2593546436       -3.6995943351        3.0427083555
  O        -4.2019729571       13.3387887432        6.0066409218
  H        -4.5054129633       12.6778451962        6.6889511583
  H        -5.0630503182       13.8139042930        5.7993216089
  O        -2.7691199018       16.7682220616        5.6152765099
  H        -3.3164681367       17.1731378400        4.9053337230
  H        -1.8395808011       17.2124090757        5.4641920600
  O         3.5821324577       23.6248294785       17.8799180825
  H         3.3765570088       23.0067728067       18.6756671890
  H         3.0127886349       23.2775789727       17.0940671747
  O        14.7768892674       14.9473577151       17.4834308446
  H        15.0432942792       14.0073798851       17.2029504994
  H        15.1069920965       15.5709337605       16.7549154408
  O        -4.1435232093        5.8891911235       19.7231519159
  H        -4.7314732359        6.1339811998       20.5025316464
  H        -4.1583157066        6.6964586943       19.1176575865
  O         6.6470342554       16.1914495436       20.3095295523
  H         5.6601222203       15.9908566604       20.3978421641
  H         6.9163949366       16.1835176046       21.2525333218
  O        11.4714490409       10.1016563206       17.7754219477
  H        12.1849015422       10.0410063853       18.5259467123
  H        10.7768189033        9.3512237644       17.8357624478
  O         7.6005593624       10.1773767686       15.3191620857
  H         7.1545660186        9.5162429012       14.7070968454
  H         7.3695803610        9.7705776581       16.2297143207
  O         8.3214357003       11.9231043709       -2.0149252567
  H         8.9021652557       12.4709905828       -1.3504501289
  H         8.0029499518       11.2862976960       -1.3449323117
  O        22.3360126803       -2.0496293501        6.8086834763
  H        22.4447236340       -1.0675232724        6.5856931812
  H        23.2100470994       -2.3617685717        7.2087744711
  O        -2.8025819871        5.8922824134       23.7084984050
  H        -2.5372268121        6.7071267682       24.2704481671
  H        -2.8716678669        5.1033974143       24.3120799582
  O        20.4134771036       12.8594269166        2.0287473005
  H        19.4567181859       12.6040694968        1.9513444705
  H        20.6669582786       12.3306795405        1.2053747539
  O        23.0587451115       -2.3006321085       25.0815245280
  H        23.1850138444       -3.1952430054       24.6849432984
  H        23.5768315057       -2.3668472487       25.9386685358
  O        20.7233780611       17.8332109383       25.3006057318
  H        21.3313383316       17.8728725366       26.0820759652
  H        20.1869433933       16.9864381203       25.3074039528
  O         2.4526756319       17.7539352784       21.4208479475
  H         3.0877757867       18.5566299986       21.2699915826
  H         1.6872435594       17.8596595390       20.7318991533
  O        -0.7045287002        3.5559641361        3.1298341551
  H        -0.1285113072        3.2990846794        2.3557191267
  H        -0.0361906783        3.3641028205        3.8977031911
  O        17.5117953817        1.6386592343        4.5946785370
  H        17.6035319431        2.4327307365        5.1931298412
  H        17.4020586555        2.0858354185        3.6685973404
  O        19.6978961083        2.1594328709        9.4037099235
  H        19.1286131623        2.9592639132        9.3208678428
  H        19.5238402569        1.9666636598       10.3812128126
  O        19.4073252691       23.8414304422       16.7974134601
  H        19.9541308212       24.7035659749       16.7726320374
  H        18.4070784057       24.1058795768       16.7165927115
  O        19.7627121640       11.3049603106        6.8706557832
  H        19.9597041541       12.2365308521        6.5395079006
  H        20.6821609469       10.9140239476        7.0627950140
  O        14.1989301994       24.8379512709        5.0358222896
  H        14.6277120718       23.9393451356        4.8058421667
  H        13.2543545424       24.6389786863        5.3648127124
  O        -1.3079175514       20.7102681343       10.4409321957
  H        -2.1296725724       20.4574950225       10.9704387802
  H        -1.0776448614       21.6312417386       10.8331486926
  O        23.2359809723       13.2187007239       20.1519175390
  H        22.3774215579       12.7331222950       19.8897742499
  H        23.2465500689       14.1059149368       19.6779960982
  O        11.3219990900       18.6925019275       24.1001172117
  H        12.0546013287       19.2905823456       24.4677310191
  H        11.9038611637       18.0606267237       23.5959804832
    2703
 i =       50, time =       25.000, E =     -1187.9416303967
  O        12.2625956727       10.2581985884       12.1492461189
  O        10.1556359613       10.6542237239        9.2018299299
  U        11.1053915657       10.5321507562       10.7150135840
  O         2.1602620623       19.8911231840        0.3291986200
  H         1.2721550724       19.7747784871        0.8981899309
  H         1.8608440589       19.7837890043       -0.6775734538
  O         9.9271666971       12.3573736883       17.6723837347
  H         9.5965314127       12.4058922151       18.6698269311
  H        10.5233308702       11.5447131232       17.5761242858
  O         5.0787771199        2.5915394955       24.8093463144
  H         4.2788624585        1.9507892738       24.6203600429
  H         4.9179328185        3.4676663141       24.1766397590
  O         6.4993336841       -0.1680949847        6.7238769827
  H         7.1693188098       -0.4835134852        7.4762382650
  H         6.2892702508       -1.0538132471        6.2428646784
  O         5.6407466844        1.8751647695       13.1971975621
  H         5.8074686720        1.6548219162       12.1978378761
  H         5.2327122195        1.0186874552       13.5786666313
  O        11.8130447628       19.5253837163        2.8839632183
  H        12.6980709440       19.8886806674        2.4129930762
  H        11.1063818630       19.1218899037        2.1893711990
  O        -2.2766875948       -0.8218482467       -0.5437118343
  H        -2.9914483106       -1.5712676445       -0.9067721487
  H        -2.0595266642       -1.1882029972        0.3873478018
  O         3.7217348798       22.4553749238        6.5349973587
  H         3.6674955832       21.6496632128        5.8654352889
  H         4.7580822194       22.5992084057        6.6592300585
  O        -0.1495918611       18.3038569771       10.0212307155
  H         0.4996710195       18.4757522383        9.2161262873
  H        -0.4838090114       19.2738637915       10.3224250528
  O        -1.3463906992       14.5065902229        6.3341323994
  H        -1.6767423396       13.7046797066        6.8779064952
  H        -2.1130559835       15.0637772787        5.9668588325
  O        20.9770706438        1.3513094079       15.9924232506
  H        21.2206284474        2.3142386530       15.7324549793
  H        21.8076045357        0.9113718592       16.3093266022
  O         6.1061480156       20.2585720080       22.9311334452
  H         5.6779482534       20.1026127690       23.8783606966
  H         6.7583462296       21.0718708280       22.9945537650
  O        11.8942585145        8.2536023633       -2.6498202040
  H        11.8543641184        8.7406490809       -3.5575050241
  H        11.8681566101        7.3138951454       -3.0496529706
  O         0.9615036993       17.8053598065       19.3319401598
  H        -0.0563269679       17.8841284596       18.9482154777
  H         1.3358174348       16.9285310743       18.8587700818
  O        15.1969703156       -1.5130166892       16.3340222121
  H        15.4894149816       -1.0896241717       15.4137300434
  H        15.3928322819       -0.7480845570       17.0451734032
  O        22.7098840600        8.8856431557       24.7010251484
  H        22.8323365003        8.1118912970       23.9921725498
  H        22.8850869651        8.4791505154       25.6239992799
  O        -3.2615947966       12.4469535055       14.1901189188
  H        -3.2182528419       13.3384476091       14.7794958828
  H        -4.0750968496       12.5516524947       13.5362492985
  O        10.3238582800        6.2551634541       24.5424665145
  H         9.5444850854        6.7079546449       25.0132023111
  H        10.3534954621        6.4125653798       23.5408484003
  O        22.3253279954       20.3375260486        8.8370621634
  H        21.8752011841       19.5504912085        9.3852339167
  H        22.9094751059       19.8635756366        8.1622279144
  O        10.8283153072        8.1785273716       10.5990478704
  H        10.5253878811        7.8604871281        9.6858345388
  H        11.5252905036        7.5408234686       10.9403857174
  O        12.6038743748        0.5711620318       20.0293295122
  H        13.5716653777        0.9811707685       20.1767861545
  H        12.0599604852        1.4198769746       19.6538893744
  O        12.6840531171       18.9470514051       -0.2860391521
  H        11.7198519625       18.8236505767        0.0846384708
  H        13.2115236471       19.6155105834        0.2625925911
  O         2.8647588272        8.7207955015       14.6038075819
  H         2.8137398435        7.6438160474       14.5276988564
  H         2.7072859669        8.9028437385       15.6514497449
  O        12.3880934460       11.7412923842       -0.8047093384
  H        12.0519900445       10.8128826425       -0.3265098254
  H        12.3411843446       11.3640181215       -1.7635136839
  O        12.7381575243        1.5520811114        2.6012155052
  H        13.6173038852        1.5458293382        2.0050770756
  H        12.6315604412        0.5038129389        2.7537376683
  O        16.3576046369        6.8492110843        8.4758183663
  H        16.6726390994        6.5716268562        9.4555975038
  H        16.4614651060        5.9876297542        7.8788360583
  O         7.9188383470       13.3168650819        6.8090641452
  H         8.3636314814       13.4483497744        5.8768263698
  H         8.4268576356       13.8238290624        7.5678730454
  O         8.2061314395        3.7223863191       -1.8146085934
  H         8.9920955933        3.1788679651       -2.1947117926
  H         8.4673428735        3.9602269096       -0.8218896486
  O        19.7566815175        8.3594811172        2.3627538949
  H        20.1369482444        8.8814993024        3.1456437809
  H        19.8171310465        7.3146064014        2.4842984796
  O        19.3811331946       19.9507926753       -1.9790671060
  H        20.2094638094       19.3667372167       -2.1629277028
  H        19.4685682423       20.7310011049       -2.6588277013
  O        23.1058297110       22.0798058269        4.4275685940
  H        23.9159750931       22.5658218439        4.0688261726
  H        22.7779094639       22.7995094462        5.1254112709
  O         0.3398177292       12.6918969184       11.4227219702
  H         0.6743569001       13.4738226229       12.0500102325
  H         0.1876946272       13.1068916631       10.4671064212
  O        12.3750023503        4.1253977338        2.9988818882
  H        12.5034737879        3.1313990518        2.6216814997
  H        12.7287976380        4.0958422761        3.9725961898
  O         8.9039647526       15.9462440781       17.0137822308
  H         8.6652666098       15.8009163005       18.0345208712
  H         8.9230194112       17.0371130576       16.9755142359
  O         4.4928802336        4.2866967648       23.2261971702
  H         4.9120828465        5.2812039672       23.1580723658
  H         3.4445830233        4.4744225436       22.9810333119
  O        11.0320746931       21.0593311627        4.6137220528
  H        11.5147577076       20.2980899958        3.9956900388
  H        11.6062164880       21.1675296212        5.4796525355
  O        12.8099900932        9.6299981159        9.2664797514
  H        13.3849694546       10.3975812869        9.0814910491
  H        12.9103637779        9.0046340778        8.4758424137
  O         5.9584649539        5.3480559734       -0.6262798051
  H         5.5325369646        6.2889848936       -0.4679195087
  H         6.4861834019        5.3891712836       -1.4979520221
  O         3.2682946488        3.0455906134       15.8816920698
  H         2.9875973384        4.0320254079       16.1071807903
  H         3.3375939188        2.5761142464       16.7913703441
  O        18.9095286299        8.1909155814       -0.2968442261
  H        19.3089861277        8.4444838547        0.6357313385
  H        19.4671160570        8.7533951671       -1.0704507726
  O         8.0495673770        4.7507636923        4.7527935120
  H         8.8886975158        4.8361353842        4.1160359091
  H         7.3596412946        4.0662757588        4.2679309814
  O        16.8108398964       22.5083116569        0.1089272291
  H        17.4074671023       23.2083288271       -0.4234136340
  H        15.9521004666       22.4999014331       -0.5007599375
  O        -1.9827767804        7.8713901983       25.2816487768
  H        -2.6944147304        8.6020758520       25.1023025473
  H        -1.8872837648        7.8939200424       26.2730632837
  O        -3.2923464138       23.1578011839        3.0259221263
  H        -2.6433693717       22.5994696307        2.4326463090
  H        -2.7671395711       23.4575840548        3.8614094418
  O        13.7725310554       19.0382458664       20.4855098216
  H        13.2038314778       19.2721252953       19.6389512691
  H        14.0114128605       19.9795647949       20.9431708900
  O         0.4550860149        0.0359850924        6.9783479337
  H        -0.1629008672       -0.0519493608        7.8799358235
  H         0.2402194850        1.0048834399        6.6226432198
  O         3.7183347741       15.6668922248       13.4760052725
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  H         4.2023357065       15.8329782869       14.3707106667
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  O        18.3878482655       21.1756003811        8.5370287211
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  H        18.5351467783       22.1720318709        8.6147912116
  O        15.9654001956       21.3490091187        8.1986979018
  H        15.6901790253       21.2740572139        7.1797891539
  H        15.1839111071       20.8156611662        8.6457417311
  O         0.0284790509       24.1161913337        8.9036439106
  H        -0.2578278210       24.5681469433        9.7495153245
  H         0.2088652312       23.1291217021        9.1252349065
  O         2.2228515943       20.9574465770       13.1274258541
  H         2.0046467377       20.7473813059       12.1311520045
  H         1.7702033494       20.1260249946       13.5143224286
  O        22.7602284951       -2.8770487355        3.4769234966
  H        23.4954130271       -3.2152485992        4.0796359126
  H        22.4300788020       -3.7472058269        3.0357074736
  O        -4.2107464850       13.3607067695        6.0292999749
  H        -4.4570675115       12.5459863440        6.6156096255
  H        -5.1132604635       13.8075689129        5.8740052770
  O        -2.7502818176       16.8032401464        5.6260449598
  H        -3.3080033507       17.1080759850        4.7996786549
  H        -1.8524982672       17.3045074472        5.3185398842
  O         3.5765459664       23.6262714849       17.8771909366
  H         3.3682969104       23.0983565063       18.6983682016
  H         2.9963217807       23.2208060077       17.1529248124
  O        14.7806874867       14.9712501758       17.4941586387
  H        15.0718358987       14.0090879629       17.1403259297
  H        15.2432249027       15.5914290158       16.7800602226
  O        -4.1296757328        5.9191856763       19.7081160157
  H        -4.6591811545        6.1920040773       20.5167503897
  H        -4.2459433303        6.7633206411       19.0514731736
  O         6.6639333877       16.1972428296       20.3276635460
  H         5.6250980801       16.0184420900       20.5241219817
  H         6.9265698363       16.2909030959       21.3968439545
  O        11.4846733865       10.0926510626       17.7848417538
  H        12.1540444319       10.0739490173       18.5780996889
  H        10.8526750259        9.2732531007       17.9483500683
  O         7.6217787322       10.1919751017       15.3180375919
  H         7.1317528103        9.4550465276       14.7426750664
  H         7.3643596303        9.7858403268       16.2568997923
  O         8.3169543029       11.9280782747       -2.0620319673
  H         8.9464596503       12.4996700556       -1.5152175747
  H         8.0612472780       11.1987058630       -1.3207963649
  O        22.3198955996       -2.0516266629        6.7890158958
  H        22.3288082939       -1.0370362086        6.5186431838
  H        23.2022034411       -2.3912208714        7.1167696081
  O        -2.7763054769        5.9435803041       23.6991248940
  H        -2.5594492564        6.7301431880       24.3455322783
  H        -2.8253236904        5.1767513991       24.3770627962
  O        20.4351944994       12.8726304674        2.0276739503
  H        19.3884672507       12.6643642544        2.0636784168
  H        20.6649162289       12.3448941774        1.1699473933
  O        23.0681982884       -2.3211261373       25.1115602963
  H        23.2539405825       -3.2056833134       24.6164821238
  H        23.6842359006       -2.2074041173       25.9231470046
  O        20.7521084214       17.8380525276       25.3320451905
  H        21.3061673110       17.8261903244       26.1991121332
  H        20.2117352076       16.9198222961       25.1360714163
  O         2.4456139273       17.7895262845       21.4422981831
  H         3.1447507611       18.5601503078       21.2270098171
  H         1.6851369695       17.7186817916       20.7240053486
  O        -0.6805398604        3.5943235990        3.1280722828
  H        -0.0952785061        3.1896908920        2.2888534066
  H        -0.1338837801        3.3199393597        3.9561998026
  O        17.4996844688        1.6406560819        4.5892073815
  H        17.6611709207        2.5407027323        5.1301399016
  H        17.3517417678        2.0715336229        3.6429443498
  O        19.7150993021        2.1612443981        9.3942863704
  H        19.1266845809        3.0398095087        9.3266489433
  H        19.5325099427        1.9259158540       10.4018669363
  O        19.4228428430       23.8607847404       16.7974740540
  H        19.8905035354       24.7491640986       16.8652386592
  H        18.4421694849       24.2021800822       16.8058238787
  O        19.7490374504       11.3026419946        6.8642867606
  H        19.9061973525       12.2326717342        6.4025262624
  H        20.7324231177       10.9972687060        7.0606065997
  O        14.2174772729       24.8581275554        5.0157441847
  H        14.6655514104       23.9519013654        4.8166747851
  H        13.3537482154       24.5960116200        5.4083572350
  O        -1.2566458510       20.7044676927       10.4501611148
  H        -2.1288704770       20.4493630455       10.9287289972
  H        -1.0084522328       21.6444953003       10.9664526575
  O        23.2626085279       13.1855960278       20.1261110093
  H        22.2870196960       12.8709472528       19.9043495050
  H        23.3777563646       14.1140372548       19.6427219065
  O        11.3119934445       18.7146158203       24.1108260174
  H        12.1119614217       19.2609455634       24.4937088616
  H        11.9694557159       18.0791238811       23.5240918337
    2703
 i =       60, time =       30.000, E =     -1136.5993938995
  O        12.2472114239        9.8701052630       12.1445334537
  O        10.1601006760       10.2510602950        9.2454291498
  U        11.0956860756       10.1629767019       10.7376321078
  O         2.1419706342       19.5126876190        0.3652089539
  H         1.2352496801       19.3791043477        0.8313144713
  H         1.8758360577       19.3215010856       -0.5881075686
  O         9.9133111459       11.9532491921       17.6967259017
  H         9.6815264805       12.0194571196       18.6830567675
  H        10.4962423632       11.0418958173       17.6794993935
  O         5.0938669226        2.2269935591       24.8628272722
  H         4.3604561092        1.5257161659       24.7000590672
  H         4.9582886871        3.0301893887       24.2403216865
  O         6.4735643747       -0.4971790263        6.7843351598
  H         7.1937371753       -0.9648399777        7.4619945862
  H         6.2504599419       -1.4115160121        6.2826893674
  O         5.6445969285        1.4731991512       13.2331734920
  H         5.9398831562        1.2739772582       12.2400537658
  H         5.1469466997        0.6183973460       13.6534002392
  O        11.7975571871       19.1581523708        2.9175143278
  H        12.5853814760       19.4789289252        2.3490864270
  H        11.1848960790       18.8016099218        2.1807713050
  O        -2.2526866075       -1.1690885852       -0.5399380154
  H        -2.9684262495       -1.7783872467       -0.7791760239
  H        -2.0165279333       -1.5801245185        0.4073837281
  O         3.7670568105       22.1030764306        6.5584274111
  H         3.7240418608       21.3307665474        5.9372505973
  H         4.7787715081       22.1023045517        6.8411776033
  O        -0.1911818173       17.9493101559       10.0536011082
  H         0.4997192990       18.1231798262        9.3206961979
  H        -0.5241229804       18.8809467576       10.2803060417
  O        -1.3324974234       14.1300295194        6.3544470903
  H        -1.7899058107       13.3478339401        6.8512018184
  H        -2.1266135110       14.7508760129        6.0668191010
  O        20.9781533210        0.9969329245       15.9912884087
  H        21.3255000271        2.0073552940       15.7127585991
  H        21.9453809531        0.6370978433       16.3750821129
  O         6.0674492532       19.9209339905       22.9127412159
  H         5.6350054767       19.7392318019       23.8490332035
  H         6.7479245475       20.6907446123       23.0714462554
  O        11.8917083523        7.8759085603       -2.6926805956
  H        11.8790532049        8.4208965820       -3.5378683301
  H        11.9001952864        6.8900323015       -2.9435578607
  O         0.9485970578       17.4173801232       19.3202060249
  H         0.0060973096       17.4358920443       19.0141870785
  H         1.3856476193       16.5235633569       18.9764606366
  O        15.1672381300       -1.8708503857       16.3332127600
  H        15.3653769187       -1.4539978725       15.4255374511
  H        15.4288956459       -1.0937031490       16.9467627311
  O        22.6965863443        8.5158645159       24.7148733759
  H        22.8542470656        7.7681374634       24.0600884828
  H        22.8736609578        8.0753390432       25.5736737839
  O        -3.2774405721       12.0678981477       14.2115742128
  H        -3.2460960988       12.9732383516       14.7756921521
  H        -4.0298451758       12.1958536742       13.6023525484
  O        10.3139194210        5.8619324761       24.5862229590
  H         9.4692550645        6.2744921138       25.0471428907
  H        10.1954153231        6.0795513372       23.5632158262
  O        22.3296977843       19.9518108784        8.8754488780
  H        21.8716429538       19.2308546442        9.4728567706
  H        22.7756597819       19.3707121321        8.1643274756
  O        10.7860787658        7.7955036514       10.6382795259
  H        10.4970038851        7.4924699447        9.6634768271
  H        11.6503177622        7.3556942908       10.8858271707
  O        12.5777913428        0.2020390695       20.0257606795
  H        13.5323429151        0.5712050407       20.2294863773
  H        11.9882941888        1.0143687472       19.7166258123
  O        12.6997971769       18.5838466361       -0.2667770247
  H        11.7370262212       18.4174728243        0.0692328143
  H        13.1866467589       19.2214511582        0.4237819623
  O         2.8580347746        8.3427046203       14.6108190659
  H         2.7495806938        7.3544842959       14.5966924288
  H         2.6604136902        8.4733097335       15.6294043536
  O        12.3702335395       11.3672165718       -0.8195070844
  H        12.1212326784       10.4933839120       -0.4076317329
  H        12.3381667260       11.0701436514       -1.7642782595
  O        12.7428076898        1.1660950606        2.6610344746
  H        13.5489632743        1.2207514587        2.0788103245
  H        12.5156094087        0.1472231227        2.6953263201
  O        16.3576022290        6.5104498939        8.5062488635
  H        16.6088870272        6.2354318514        9.4338528607
  H        16.4771210352        5.7069608680        7.9271680203
  O         7.8868873609       12.9151104280        6.8224254040
  H         8.4266644460       13.0950674948        5.9808514946
  H         8.3843915015       13.5070913526        7.5570523519
  O         8.1899637237        3.3588636768       -1.7842416310
  H         8.9062359616        2.6906565900       -2.0982368345
  H         8.3796291727        3.5785734160       -0.7644819538
  O        19.7742400420        8.0128689122        2.3292057647
  H        20.1796670774        8.4943554813        3.1287750774
  H        19.9144664469        7.0177796190        2.4848513060
  O        19.3740125802       19.5770098281       -1.9829974135
  H        20.2008171849       19.0451092513       -2.1243530312
  H        19.5246925058       20.2527537484       -2.6858063571
  O        23.0929082808       21.7169475848        4.4620484807
  H        23.9091505503       22.2455871815        4.2080482031
  H        22.6647678871       22.3962403907        5.1516575788
  O         0.3343081051       12.3143507146       11.4301104810
  H         0.7256387635       13.0414107891       12.0523793609
  H         0.0924981168       12.8464467451       10.5455346538
  O        12.3584177124        3.7560456379        3.0132314299
  H        12.2552536828        2.7940442711        2.6713871478
  H        12.6956198904        3.7089220399        3.9892363392
  O         8.9216879321       15.5872792171       17.0622081037
  H         8.5350555454       15.3956598897       17.9758695454
  H         9.0817333352       16.5956899525       16.9292375208
  O         4.4778374173        3.9480021975       23.2479775005
  H         4.8504280963        4.8722571825       23.1445954365
  H         3.4968914066        4.0025999800       22.9191316391
  O        11.0242286068       20.7043293303        4.6343905100
  H        11.5027131916       20.0783985066        3.9970106545
  H        11.6290058788       20.7814545825        5.4283856819
  O        12.8297656816        9.2535562944        9.2088319329
  H        13.3695897036       10.0579947070        9.0717705658
  H        12.8907112715        8.5763160984        8.5541265910
  O         5.9664634690        4.9857588280       -0.6129716728
  H         5.5274029796        5.9034654347       -0.4691203591
  H         6.3863113674        4.9285280512       -1.5342021571
  O         3.2536864417        2.6853430145       15.8868023290
  H         3.0117286125        3.7144235689       16.1143453733
  H         3.3108198953        2.2338111234       16.7904648081
  O        18.9072506999        7.8238820120       -0.2608236051
  H        19.3650314237        8.0788206647        0.6293875416
  H        19.4619999485        8.2463313030       -0.9859733285
  O         8.0273005861        4.3834990300        4.7454571259
  H         8.7288030828        4.5697804579        3.9994072525
  H         7.3601930928        3.8021479840        4.2788050577
  O        16.7913767178       22.1336003327        0.1408432982
  H        17.3459981174       22.8178798534       -0.3262715749
  H        15.9540763018       22.0325956383       -0.4442466542
  O        -1.9996737921        7.5122029199       25.2996926623
  H        -2.7176040141        8.2723205207       25.0669441640
  H        -1.9996682863        7.6471599123       26.3295460757
  O        -3.3117716770       22.7956257779        3.0342180028
  H        -2.6149592720       22.2332143722        2.5367649877
  H        -2.8030485862       23.2089740617        3.8350340941
  O        13.7746435424       18.6673985995       20.5084571973
  H        13.1211286613       18.8470495259       19.7225290948
  H        13.9272386328       19.5795197806       21.0390931631
  O         0.4493887475       -0.2912301284        7.0207556970
  H        -0.0973786444       -0.5053896359        7.8353822410
  H         0.2124818133        0.6454071852        6.7159018546
  O         3.7069308946       15.2899492055       13.4526122268
  H         4.3950085081       15.1263356510       12.7211123994
  H         4.2089343814       15.5395910181       14.3270890927
  O         4.3618795931        0.7253183305        7.6037563754
  H         5.1611870327        0.2014624310        7.1424632403
  H         3.7280712588        0.1765866731        8.1563903151
  O        12.6131580306       -1.3328889366        2.7235593202
  H        13.5745883688       -1.4555159402        3.1419353027
  H        12.0788149438       -2.2331091190        3.1086557181
  O        19.7365336116       12.9818957118       10.3957769259
  H        19.2994975546       12.0900050246       10.7375432813
  H        20.8086799202       12.8851792512       10.2384505952
  O        -4.3434958993       18.6343880773        0.1004127543
  H        -4.7892175399       17.8261336723       -0.3258525776
  H        -5.1946589330       19.1966049550        0.2548715480
  O         4.6734256096        8.9585107328       13.2923577642
  H         4.5608670552       10.0207468819       13.2804007786
  H         3.7581024694        8.6355947725       13.7743092710
  O        14.6220912158       16.9656266367        4.5279085117
  H        14.9379813773       17.5956776560        5.3180913208
  H        15.1620466937       17.4292071227        3.7743300465
  O        15.3338542788       19.9710396312       25.5931540958
  H        15.8131778535       20.4109669850       24.8311919491
  H        15.8601778952       19.1964779491       26.0199841957
  O        11.3845392531       21.0361116917       20.6727049056
  H        11.5048740697       20.0845618528       20.3772832565
  H        11.3977709555       21.5878716494       19.8288726385
  O        18.0514297917       13.8635740343       19.9721754860
  H        18.6158106692       13.9870343608       20.8162070533
  H        18.6117111755       14.2429471961       19.1545845844
  O        14.6765021652       23.8470251289       23.9000084063
  H        14.1728727856       24.7548987265       23.8563887188
  H        14.0337833819       23.0210144038       23.7909680985
  O        -0.2998128128        5.0462547348       10.2507078868
  H        -1.3073889881        4.6598647478        9.9883802617
  H        -0.3653684559        6.0559618971       10.1429264807
  O        20.1268045458       20.3856877936       15.4473633971
  H        20.4464919337       21.3484252749       15.0936758519
  H        20.8363537590       20.0930738037       16.1177433588
  O        15.9760501881       -1.3136801475       21.7001899533
  H        16.8973846811       -1.5723134332       21.2747647824
  H        16.2567653605       -1.2931244531       22.7248813179
  O        16.1197833161       -3.2875169428        6.8294881554
  H        15.3216938983       -3.8239554176        7.1695369978
  H        16.6823624398       -3.8347403803        6.2006738808
  O         8.8164316610       20.3593743979       13.7405139233
  H         8.7149206327       21.3621660340       13.6583648894
  H         8.0740202703       20.0968617245       14.3560650410
  O        19.2492672054        4.0730314176       15.0662029598
  H        19.5824728296        3.9463092895       14.0741232664
  H        20.0431895575        3.8029256483       15.6514239918
  O        21.9798965207        7.4743744628       11.7922748200
  H        21.5746335978        6.6421966322       11.3318598088
  H        23.0002043244        7.4671167745       11.7581877237
  O        -3.8094805716        1.9555878731        9.2241242314
  H        -3.2324065869        1.9589800161        8.3372566058
  H        -4.7684603885        1.6605096985        8.9744277091
  O         5.5091775585        2.5231615213        9.1037165768
  H         6.0082878527        3.3148959409        8.5912196262
  H         5.0514186614        1.9480210178        8.3441739056
  O         2.1974864420        6.0418456818       13.7440734110
  H         1.1998151649        6.0766145327       13.7731827733
  H         2.3994268620        5.4721047303       12.9189758491
  O        20.4576687862       21.8573746320       18.8358914437
  H        20.0886581176       22.5818600396       18.2070191774
  H        19.5927982558       21.2911235064       19.0392232793
  O         0.4908006512        8.9473245242       18.2342661021
  H         0.9034588892        9.1530138612       19.1339796071
  H        -0.1745959021        8.2230065288       18.5561342287
  O        21.1307048498        5.4456906093       18.6996374487
  H        20.5229332180        4.7268029634       19.1140377370
  H        21.5397493139        5.9267152615       19.4943068924
  O        -0.6139066654       17.4091743308        4.8842844369
  H        -0.8216034974       18.4030572040        4.4959044682
  H         0.3632061865       17.2112823205        4.4960564074
  O        -1.5601759056       18.0031234289       18.5871000332
  H        -2.1923762178       18.4370655209       19.2105749604
  H        -1.9010807056       18.3384382385       17.7016868153
  O        -3.9656815797       22.9276977177        0.1310379533
  H        -4.0233399973       22.9671894043        1.1655528495
  H        -3.5892984167       22.0394794046       -0.2217100903
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  H        -0.9230865289       21.1697206783       10.9927553817
  O        23.2555204618       12.7740778294       20.1035491294
  H        22.2562749195       12.6315246355       19.9016191414
  H        23.4246685330       13.6643968481       19.6841602344
  O        11.2971173172       18.3465467473       24.1210778392
  H        11.9721298366       18.9342599331       24.6686842672
  H        11.8078907405       17.7988451853       23.4584261840
    2703
 i =       70, time =       35.000, E =     -1136.2821133328
  O        12.1892345368        9.8273150098       12.0837468369
  O        10.1265908775       10.1965047738        9.2382122122
  U        11.0593199483       10.1349096481       10.7170273476
  O         2.0889973231       19.4779319695        0.3472383865
  H         1.1664690695       19.3716906864        0.8216377888
  H         1.8737834016       19.2401497975       -0.6300093762
  O         9.8855554750       11.8775787231       17.6803996874
  H         9.7668864715       12.0409823209       18.6984123312
  H        10.3572570627       11.0140982429       17.7349233999
  O         5.0936647003        2.1968754880       24.8770139433
  H         4.4065799880        1.4412245699       24.7534914461
  H         4.7442084991        2.9854287554       24.2349886610
  O         6.4112473588       -0.4984700778        6.8029672571
  H         7.1710362994       -0.9033706658        7.3476976009
  H         6.2487806275       -1.2810126606        6.1813299218
  O         5.6228615045        1.4138527323       13.2307781470
  H         6.0739980159        1.2372037646       12.3258479786
  H         5.0509441502        0.6389180196       13.5530791785
  O        11.7604437360       19.1303896178        2.8958700571
  H        12.5233596020       19.4254535503        2.2653289295
  H        11.1482845314       18.7937425347        2.1073948721
  O        -2.2439095240       -1.1666330083       -0.5692973567
  H        -3.1753069309       -1.7502651591       -0.7524688763
  H        -1.9157516268       -1.6027508502        0.2750367821
  O         3.7860843778       22.0911163752        6.5447384207
  H         3.7586437617       21.2960835893        5.8606799012
  H         4.7322772542       21.9892736195        6.9653293551
  O        -0.2436710991       17.9443113194       10.0431162210
  H         0.4825564040       18.1000220705        9.3222867098
  H        -0.6577909764       18.9258468592       10.1890672868
  O        -1.3551063226       14.0978916408        6.3188412913
  H        -1.8748697059       13.3603879189        6.7502989633
  H        -2.0758612169       14.7935686413        6.2435267760
  O        20.9669283163        0.9900324972       15.9442901164
  H        21.2395949681        1.9175905884       15.7156544274
  H        21.8326934245        0.7826144410       16.3598838516
  O         6.0025718322       19.9237334014       22.8429811637
  H         5.5751201308       19.6355311413       23.7430981997
  H         6.6389441397       20.6877958964       23.0845995901
  O        11.8687887209        7.8400113802       -2.7688426581
  H        11.8422054997        8.3958827390       -3.6258457446
  H        11.8661172054        6.8445961045       -2.9581026962
  O         0.9171137556       17.3753109992       19.2681481867
  H        -0.1328538221       17.3120396396       19.0188509935
  H         1.3614843426       16.4609252431       19.0120111732
  O        15.1082046515       -1.8894431201       16.2853705772
  H        15.1968234768       -1.4656870943       15.3438434689
  H        15.3844224759       -1.1175387671       16.9261613362
  O        22.6494759765        8.4910290036       24.6845607915
  H        22.8990463604        7.7895223425       23.9407809120
  H        22.8309134505        8.0315355651       25.5822822734
  O        -3.3110225392       12.0275532659       14.1945939722
  H        -3.3516444578       12.9056446632       14.7443869735
  H        -4.1156609603       12.1677159497       13.5370450346
  O        10.2656923430        5.8155885626       24.5836179299
  H         9.4270156125        6.1921851669       24.9721034060
  H        10.1085433838        6.0326141366       23.6388969658
  O        22.3067735915       19.9064378219        8.8658098404
  H        21.8255706460       19.2246644694        9.4830459576
  H        22.5818886233       19.2892145412        8.1330787266
  O        10.7229555102        7.7575194704       10.6297039637
  H        10.4492521965        7.4290880751        9.6776460991
  H        11.6355330835        7.4421747555       10.7594110687
  O        12.5306907771        0.1781029207       19.9734181917
  H        13.4596202983        0.5316422267       20.2576993299
  H        11.9882849974        1.0994502339       19.8984709109
  O        12.6891458487       18.5671665678       -0.2912813202
  H        11.7484612220       18.3752202874        0.0584045460
  H        13.0791250481       19.0601683940        0.4798316080
  O         2.8032257550        8.3105022926       14.5814208266
  H         2.6213034950        7.2570822161       14.4166585689
  H         2.7325069406        8.4512156780       15.6176178768
  O        12.3235372408       11.3330400547       -0.8781997057
  H        12.1330276738       10.3672039672       -0.4191110108
  H        12.3437632793       11.2054821375       -1.9061931667
  O        12.7164217890        1.1197705983        2.6847929043
  H        13.5139328299        1.3082983943        2.0076711523
  H        12.4140876218        0.1360490122        2.5408314701
  O        16.3285863272        6.5198672275        8.4862498762
  H        16.5788153567        6.2210637486        9.4725730521
  H        16.4908681669        5.6214895611        7.9659591249
  O         7.8219133723       12.8618222574        6.7854650922
  H         8.4864503362       13.0919572126        6.0267185802
  H         8.2780242305       13.3589005910        7.5511480941
  O         8.1503240333        3.3337692341       -1.8021856067
  H         8.7858684676        2.5587536457       -1.9931293950
  H         8.2687473975        3.5302174088       -0.7885112337
  O        19.7636384731        8.0102545901        2.2479332656
  H        20.2000035567        8.4191557923        3.0558061356
  H        19.9699458899        7.0223153494        2.4403658880
  O        19.3475124944       19.5459761702       -2.0277090890
  H        20.1865369643       18.9580559708       -2.1032853404
  H        19.4416807854       20.1999684986       -2.8319574500
  O        23.0490722719       21.7082666514        4.4592408958
  H        23.9060385132       22.2025818828        4.2586696456
  H        22.5017724973       22.2888597790        5.0934785695
  O         0.3008896708       12.2806104679       11.3938935768
  H         0.7832490324       12.9551331519       12.0206026875
  H        -0.0279481102       12.8262373977       10.5982245210
  O        12.3105153418        3.7376604365        2.9863457679
  H        12.0544589589        2.7698110738        2.7092455760
  H        12.6356395276        3.6489814926        3.9487529412
  O         8.9168519518       15.5568600609       17.0519926447
  H         8.4552457499       15.4164574868       17.9654940326
  H         9.1087634121       16.5883468562       16.9586354088
  O         4.4438798532        3.9474015161       23.2241810654
  H         4.8444800400        4.9132454584       23.0365683464
  H         3.4090359797        3.8212542571       22.9216153545
  O        10.9785166383       20.7116798988        4.6094104110
  H        11.4259088247       20.0785980267        3.8530604037
  H        11.6405591786       20.7188456783        5.4102255187
  O        12.8116009451        9.2336562364        9.1237858518
  H        13.4159311520        9.9780620615        8.8840971071
  H        12.9703119654        8.4267320725        8.5264016773
  O         5.9490474718        4.9638347122       -0.6362123505
  H         5.4808542239        5.8737762131       -0.5509959455
  H         6.2306905540        4.8321471279       -1.6002915096
  O         3.2091543049        2.6731923144       15.8539610151
  H         2.9872902291        3.6486629957       16.0252160103
  H         3.2973468995        2.2474639274       16.7810328307
  O        18.8692327643        7.7912667758       -0.2577305403
  H        19.3759391377        8.0295181524        0.6108329010
  H        19.4679907526        8.2377611736       -1.0408502146
  O         7.9860634450        4.3653464514        4.6846544662
  H         8.5649358847        4.6789530110        3.8987074098
  H         7.2483496352        3.7177552751        4.2453784431
  O        16.7387251674       22.0990454790        0.1411871067
  H        17.3250984069       22.7695060101       -0.4376004931
  H        15.9610142261       21.9307673452       -0.5219844310
  O        -2.0501314188        7.4993818635       25.2811709380
  H        -2.6489338013        8.2755464341       24.9853828477
  H        -2.1418582622        7.6524450644       26.2457597578
  O        -3.3571371280       22.7765286935        2.9942953287
  H        -2.6050593610       22.1642673162        2.6344763167
  H        -2.8655456771       23.3122635283        3.7058300214
  O        13.7419747381       18.6207381742       20.4827434859
  H        13.0114903424       18.8060418244       19.7816046657
  H        13.9173218156       19.4988091592       21.0310915708
  O         0.4202700397       -0.2794934932        7.0067544810
  H        -0.1896465589       -0.6163071894        7.8370838637
  H         0.0406872512        0.6991709845        6.8146325209
  O         3.6632392149       15.2540006419       13.3806486061
  H         4.4094972778       15.0140699504       12.7637605772
  H         4.2440808562       15.5148842762       14.1579841920
  O         4.3112326107        0.7104889396        7.5416595372
  H         5.1205500974        0.1527621157        7.2342287646
  H         3.6185433483        0.1247794984        8.0691351127
  O        12.5734178878       -1.3736963854        2.6971984088
  H        13.5122000333       -1.4605916061        3.0641288852
  H        12.1347225361       -2.1532168128        3.0585812671
  O        19.7094709991       12.9584465746       10.3709889324
  H        19.3258005030       12.0521540818       10.6877557017
  H        20.6494868222       12.8492969524       10.0873240211
  O        -4.4021918669       18.6024550421        0.0981393697
  H        -4.7635535037       17.7312031815       -0.2778195474
  H        -5.2117134946       19.1728404713        0.1470906130
  O         4.6269185574        8.9095268881       13.2833539808
  H         4.6021385399        9.8919118013       13.3538728691
  H         3.7756784567        8.6540343043       13.8489341487
  O        14.6038644405       16.9335244770        4.4835866298
  H        14.7366637445       17.6163063145        5.2915222165
  H        15.1816649973       17.4636756963        3.7791677388
  O        15.2687789363       19.9451731236       25.6058332046
  H        15.7404461355       20.3268091275       24.7594511872
  H        15.8372764722       19.2819487879       26.0877533044
  O        11.3522748441       21.0417925942       20.6742282073
  H        11.4569108969       20.0690516424       20.3609661159
  H        11.3709705596       21.5833208209       19.8081078442
  O        18.0326222144       13.8238245137       19.9319784146
  H        18.5759047775       14.0239325512       20.7710451040
  H        18.5645032805       14.1414575876       19.1523396772
  O        14.6512664711       23.8532478343       23.8701586666
  H        14.1661680687       24.6952575165       23.8261615458
  H        14.0373004654       23.0931102699       23.6787106876
  O        -0.3334464538        5.0235044494       10.2340148039
  H        -1.2484291151        4.7067510563       10.0928991416
  H        -0.4212136338        6.0711365871       10.1960153030
  O        20.0920864556       20.3433356631       15.4103504519
  H        20.3165008396       21.2752701123       14.9940861621
  H        20.8436632475       20.1073324454       16.0573973361
  O        15.9684303551       -1.3318064847       21.6786593434
  H        16.8711492607       -1.5549348620       21.2033220084
  H        16.3781260968       -1.3813254709       22.6043777385
  O        16.0973873363       -3.3260877586        6.8022843216
  H        15.3014159248       -3.9665471721        6.8729848616
  H        16.6577707561       -3.8607196416        6.1903669403
  O         8.7945983519       20.3488391442       13.7484028917
  H         8.6476441797       21.3865597077       13.6463496986
  H         8.0891260607       19.9870156329       14.4409223653
  O        19.1981581959        4.0685401203       15.0361803286
  H        19.5321239250        4.0370240904       14.0580445376
  H        20.1120291066        3.7718425945       15.4279045090
  O        21.9484770222        7.4335016579       11.7630900043
  H        21.6318084591        6.4595123537       11.4512179733
  H        22.9462834419        7.3967942371       11.7578271981
  O        -3.8102811592        1.9668403952        9.1920594222
  H        -3.3262824484        1.9558990001        8.2889067712
  H        -4.6121523116        1.5663903599        8.7920972910
  O         5.4589341960        2.4935093425        9.0622080934
  H         5.9933613945        3.2619885499        8.6787592876
  H         5.0734101835        1.9998328053        8.2821106231
  O         2.1722845718        6.0441579326       13.7335415202
  H         1.1032146325        6.0020968948       13.7655693776
  H         2.4340152088        5.5733087089       12.8787358353
  O        20.4217383271       21.8083004712       18.7974990045
  H        20.1633987126       22.5944378642       18.2039045561
  H        19.5169032162       21.3429557031       18.9563062625
  O         0.4880465715        8.9273541660       18.1902595094
  H         0.8279109383        9.1468189455       19.1259304571
  H        -0.1854657087        8.1597494325       18.3603047025
  O        21.0685555146        5.3859191612       18.6390680246
  H        20.5348509702        4.6053907512       19.0560419177
  H        21.5648231005        5.8408768525       19.4309310130
  O        -0.6128744469       17.3613127917        4.8447718387
  H        -0.7745940635       18.2904375390        4.5816738714
  H         0.3080962967       17.1376223152        4.5149568514
  O        -1.6043366515       17.9905116227       18.5608629667
  H        -2.2440057670       18.4815796095       19.2713564125
  H        -2.0143724811       18.2740035058       17.6145128174
  O        -3.9872665184       22.9175167134        0.0991006586
  H        -4.0072607883       22.9615893073        1.0926973836
  H        -3.6371004675       21.9882728876       -0.1701842946
  O        18.7781980102        1.5370722418       18.1183655191
  H        19.4888347395        1.2970219813       17.4214155401
  H        19.1280702754        2.3383525994       18.6823722636
  O        21.4925483992       22.3036237002        7.9072106114
  H        21.7800789598       21.3950607458        8.3253443193
  H        20.5929996326       22.6433682796        8.3751159128
  O         3.4836986995        0.1092279792       24.5087036193
  H         3.7998731581       -0.7980652823       24.8149723868
  H         2.4748620925        0.1799872564       24.7739141219
  O        -0.2866965994       21.9442350788        4.5882711107
  H        -0.8918103358       22.7943660911        4.6911118885
  H         0.5185039953       22.4922551206        4.1979711198
  O        -4.0414845513        0.8056309741        3.6105153402
  H        -4.8043619485        0.3261380414        3.1462701094
  H        -3.5405518671        0.1155028218        4.2259908382
  O        13.2532536821        3.9770664292       11.8775603834
  H        14.1153078201        3.4870230290       12.2532971551
  H        12.5539931895        3.6165593079       12.5875139938
  O        21.6012950238        3.2451650523       15.3791253201
  H        21.8350270010        4.2018977813       15.7120154552
  H        22.1992971382        3.1565664165       14.5195872876
  O        22.5323822127        7.0192144062       -1.4377207821
  H        22.3324871699        7.2657155139       -0.4367182314
  H        23.5451457438        7.1219725999       -1.4315115505
  O        18.4018096446       17.2124058179       16.5113056611
  H        18.4696096131       17.2997220580       15.4282668297
  H        19.2972726464       17.6943045998       16.7487878438
  O        11.9190081354       13.9375976640        8.4549668066
  H        12.7312167613       13.9408185156        7.8215076132
  H        11.5821218683       14.9490622307        8.5503113449
  O        21.9710145462        9.7271326261        7.2205431929
  H        22.8284827398        9.8133509536        6.6957031826
  H        22.2726456938        9.5443713211        8.1839931429
  O         4.8731843226       -2.7309286624       18.4841870657
  H         4.5236431057       -2.5675234953       19.4482751394
  H         4.9338779022       -3.7421763894       18.5976706148
  O         5.0346307473       19.0985487609       24.9683878654
  H         4.1002803153       18.7278411723       25.0023179913
  H         5.1919008328       19.5456067449       25.8751703496
  O         1.0216679901       -3.0732973610       14.4523384734
  H         1.6112337313       -3.6971147336       13.8783169577
  H         0.3041750314       -3.6943954373       14.8584599619
  O         4.5721452104       19.2010243635       10.8899451255
  H         3.9202428235       19.9178518811       11.2940938066
  H         3.9569010240       18.4519590467       10.7798824296
  O        19.9917251144       11.1150101935       17.4968600810
  H        20.7975783930       11.0554083801       16.8554382803
  H        20.2872220128       11.5852980546       18.3670663446
  O         9.3886414550        1.0963908645       21.2483935202
  H         9.9049155684        0.6723420826       22.0960958315
  H        10.0975552644        1.2737610118       20.5309709240
  O         5.7600065466       14.6806702136       -2.3471284690
  H         6.4374557381       15.0767660490       -2.9909497965
  H         4.8151833720       14.9424655735       -2.6638114742
  O         2.1535451728       19.9105721024       10.6153907982
  H         2.1376821881       20.5123116981        9.7917640470
  H         2.0324662059       19.0476911580       10.0458975736
  O         0.3571685436        7.6658554621        6.1628220441
  H        -0.4136693357        8.2077122494        6.6090416230
  H         0.8104449454        8.2672856392        5.4642004038
  O        17.6583196415       14.4955832277        3.1092316318
  H        17.5433062497       13.6081648426        2.6286988166
  H        17.4522927339       15.1876424986        2.3684113932
  O         9.0722117824       13.8314031642        8.6550068507
  H         8.9353027260       14.6202688916        9.2586693290
  H        10.0949660654       13.7364568942        8.5588291773
  O        -3.8653284647       -3.2234781110        8.2694556647
  H        -3.1711040745       -3.4402848638        8.9473506467
  H        -4.1103550044       -3.9402842907        7.6139202401
  O        15.0554433138       22.4105778971        3.9435092371
  H        14.3462643181       22.3258173454        3.1257422212
  H        15.9114963263       22.5407798894        3.4018255294
  O        11.5835241342       -1.6140182012       21.3301980682
  H        11.1364307121       -1.1395632326       22.1322666755
  H        11.8913307816       -0.8140964023       20.7310484485
  O        17.4804162693       17.1578778365        6.7919349143
  H        17.5618080402       16.6918192794        7.7229984585
  H        17.8704206223       16.4798650681        6.1602655380
  O         7.5412120335        3.4325442709       14.2823200758
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  H        18.7255891290       18.6912198385       21.4103354083
  H        20.1969637365       19.4371870260       21.4024073762
  O        13.7727446384       20.7931264889       13.2782112843
  H        14.1057947419       20.1647814396       14.0170950631
  H        14.2765914523       20.5036059559       12.4656664214
  O         6.7817012602       10.6684533214        9.9325369329
  H         6.5785683610       10.0870704651       10.8310417816
  H         7.1359021546       11.5740857925       10.2870227344
  O        -0.6986176363       -1.8765152561        4.9141482065
  H         0.0097740630       -1.9802859913        5.6000036972
  H        -0.1464537453       -1.6414771999        4.1327618962
  O        17.3981693541       19.2329744445       12.8933646483
  H        16.4026619941       19.1997655387       12.5217857517
  H        17.9869080287       19.5259359337       12.0676179023
  O        10.1188723947        1.3349512983       -2.6067870394
  H         9.8957586145        0.3886937672       -2.9325320062
  H        10.6218282048        1.6891406647       -3.4154908945
  O         6.2027869953       22.0879080635        7.1905040453
  H         6.3004362432       22.4469063235        8.1918397646
  H         6.7279119773       22.7222632362        6.5805517419
  O         9.8104295627        6.0166265887       16.6457203955
  H         9.4523748990        6.4027536445       15.7258329940
  H        10.2309899262        5.0798989241       16.3876751429
  O         0.7192448954        3.2217179770        8.8776826211
  H         0.2340481581        3.8789906261        9.5116567567
  H         1.4668243726        3.8420124600        8.5784477220
  O        17.1352851641       17.1064332247       24.5631665524
  H        16.1630722788       16.6521779182       24.4564890626
  H        17.1233631766       17.4031781660       25.5413097179
  O        14.5271058138        2.0691111808       23.9250316945
  H        15.0492657186        1.9553840020       23.0988113729
  H        14.9946609344        1.4934849178       24.6233376625
  O        11.9397408797        6.4531646266       19.8808009206
  H        12.6609485071        5.9968466339       19.2943786111
  H        12.5076604136        6.9023136292       20.6336946743
  O        15.7891752676        7.1326059113       16.3973067639
  H        16.4819723440        6.5522561632       15.8421955886
  H        15.3315951648        7.7934544121       15.7138597999
  O         2.5942452402       17.5651548421       25.5474653225
  H         2.9965348174       17.0009118479       26.2655667063
  H         2.5465028789       17.0285484335       24.6724594270
  O         1.3910933994        9.3006748384        4.4921870679
  H         0.8921881292        9.6564425277        3.7033896837
  H         1.2803905926       10.0763062470        5.1465814923
  O         2.8451062478        4.8386884798        8.2467494339
  H         3.3161965940        4.7005912539        7.3261564874
  H         2.3074032710        5.7909740365        8.2225132501
  O        18.9667032413       -0.6348352033        8.5225335056
  H        17.9484131333       -0.6822284594        8.4214126717
  H        19.1538057307        0.3245502628        8.9300363711
  O        19.7618264643        1.9255972988       21.7324251894
  H        20.1781299140        1.0734552583       21.3207886922
  H        19.0276067005        1.6176403702       22.4488690113
  O        14.9366467119       -1.5130515360        3.8138526478
  H        14.7849561774       -2.4872622246        4.0450265513
  H        15.2960166906       -1.0298161670        4.6647906608
  O        21.9222356614       19.1234138484       21.2912335432
  H        22.1326706144       19.0378900928       22.3372002825
  H        22.0529074516       20.0800011556       21.0365027993
  O        17.8569320902        3.6184860049        5.6259638379
  H        18.7982434844        3.7266326862        5.3174878000
  H        17.4518603275        4.4497519190        5.0867602318
  O        21.4946706510        4.4082271653        8.7392326192
  H        21.4209358152        4.7365316258        7.8179497659
  H        21.7300070046        3.4192974734        8.6223420324
  O        10.8224526557       19.2403593618       16.1054195136
  H        11.7393075695       19.0625138829       15.6987897615
  H        10.7003433840       20.2620505770       15.9338798057
  O        -4.2038086316       -2.7766145337       -0.5824477825
  H        -4.8489686043       -2.5590841200        0.1754097155
  H        -4.2014855806       -3.7889132056       -0.5110618264
  O        17.0308762808        2.7507601910       16.4006863561
  H        17.7145626027        3.3144108640       15.8461457955
  H        17.5820036529        2.2662377485       17.1625509378
  O        -1.3068966748       19.7016290576        4.0367909201
  H        -2.1600845119       19.7333828711        4.5997029530
  H        -0.8594515992       20.5391833220        4.4214495183
  O        -0.2135881873        5.3108109957       13.3257067890
  H        -0.8133605043        4.7703197930       14.0139279155
  H         0.3127155166        4.5771992774       12.8295677989
  O        14.6159008339        5.8687799871        0.2473349428
  H        13.7407027296        5.8807391189        0.8245932169
  H        14.4979273957        6.7229743878       -0.3609401988
  O        20.0303710287       -0.0991854551       13.7280632627
  H        20.3841720072        0.3882336112       14.6112473551
  H        19.3985090979       -0.7737529753       14.0958881067
  O         3.4861540470        6.0120803138       25.5200351889
  H         2.4576267422        5.9370876275       25.3859443773
  H         3.7002779065        5.7315459922       26.4658281392
  O        20.9632330859        8.5728714979        4.7304936504
  H        21.0752341038        8.8489139289        5.7437845070
  H        20.1636836065        7.8945261135        4.8824953069
  O        14.2516445201       12.9319404172       -0.1030954800
  H        14.5025878492       12.7986045435       -1.1285852267
  H        13.3974367351       12.3197065817       -0.1215621815
  O         7.2298838721       23.2803244254        0.7182675021
  H         6.9903117095       22.6983584177        1.5084217997
  H         8.2591598610       23.2470283093        0.6413073244
  O        15.0359475142       12.7613179445       -2.4441839889
  H        14.6811453178       12.2461648893       -3.2250657199
  H        15.5958752878       13.4772804143       -2.9105191483
  O         1.3894594326       11.4451560420       -1.4534650146
  H         2.2529299982       11.8064788171       -1.0232599937
  H         1.6633399253       10.5724842150       -1.8451084859
  O        -3.3604296363       15.0401244720        3.2223396476
  H        -3.5151568932       16.0815886400        3.2108652573
  H        -4.1815849332       14.5545884413        3.5660847147
  O        12.5562364800       -3.7928150086        8.5876161215
  H        11.6754903314       -4.3048214957        8.4275976061
  H        13.1497506069       -4.6316911608        8.5303223162
  O        -2.7376478294        1.6148571463        6.9803386864
  H        -2.7862210992        0.6148948930        7.1387211387
  H        -1.7097474446        1.8544493678        6.8406216305
  O        -3.8014530149       19.4578091509       11.9276519556
  H        -4.3202387711       18.6192471627       11.8704956166
  H        -4.4052163957       20.1191920731       11.4974841322
  O        16.6179875155       19.9984644152        1.5017546774
  H        16.7005034920       20.8539524019        0.8969722519
  H        17.4941503045       19.5418800659        1.2978186224
  O         1.9352914509       18.4862031935        8.4367356196
  H         2.7768587052       17.9178660787        8.1503929141
  H         1.8319310057       19.2016953489        7.7237876016
  O         7.2576463952       16.6644116523        4.8706914245
  H         6.9386753097       15.7253184745        4.5202448251
  H         8.2704311861       16.4721099958        5.0469813288
  O        11.6534165484       19.3160668566        6.8390134559
  H        11.7594260314       18.6212470396        6.0912930051
  H        10.9335276405       18.9831510463        7.4454402033
  O         2.2184643186       -0.7369878849        8.5375701225
  H         1.5812359971       -0.3215354303        7.7567230473
  H         1.8329296912       -1.7211813662        8.4904473095
  O        -1.5688027323       -0.6336326186       24.9769582881
  H        -1.6220226253       -1.0121945653       25.9035450190
  H        -1.7474888326       -1.4018701702       24.2912149351
  O        13.4264060916       16.1870215714       -1.8566508816
  H        13.8720716172       15.7836613497       -0.9834624294
  H        13.1173336009       17.0594077106       -1.4527991893
  O        15.7140686687       -2.4540105490       -0.8053225450
  H        16.0645031289       -2.4297902428        0.1370754715
  H        15.1164527222       -1.6142144145       -0.9340201980
  O        -1.8808995878        9.7797426432       20.9139406054
  H        -1.7310505623        9.0681140324       20.2237763172
  H        -2.1557493430       10.6129784597       20.3692344451
  O         8.0295012475        7.0017817566       25.3954009405
  H         7.9090719336        7.7255682297       24.6519741375
  H         7.1962499946        6.3975328301       25.2482951791
  O        18.2955122978       20.8052115078        8.5674447707
  H        17.3070735359       20.7835372443        8.5259264579
  H        18.6325069515       21.7405456630        8.5763053509
  O        15.8756402707       20.9184614229        8.1718138103
  H        15.6414432466       20.8820584136        7.1679225953
  H        15.1938131240       20.2959376241        8.6240330245
  O         0.0617838445       23.6945029820        8.8468323382
  H        -0.0008747215       23.8940364821        9.8251683892
  H         0.3243621046       22.7004956781        8.8986041222
  O         2.1118203720       20.5772212416       13.0563564621
  H         2.0649046763       20.2776541864       12.0555821117
  H         1.9866737268       19.7244713357       13.5733991616
  O        22.7439376055       -3.2364607238        3.4861353953
  H        23.5633619486       -3.3386024710        4.0517670288
  H        22.5422725967       -4.1299683980        3.0233796625
  O        -4.3202049515       12.9697745136        6.0291523237
  H        -4.2967448372       12.0525337779        6.5075099405
  H        -5.1943448673       13.4818921773        6.1964719079
  O        -2.7792986949       16.4757097308        5.6111051433
  H        -3.4183247250       16.4499177717        4.7921042476
  H        -1.8050753937       16.7453037422        5.3159257551
  O         3.4806371246       23.2227073546       17.8484915079
  H         3.3443689597       22.6442731891       18.6481642673
  H         3.0299731290       22.8582053077       17.0278547248
  O        14.7393722251       14.5864819109       17.4816320331
  H        14.9512377048       13.6324199986       17.1450167561
  H        15.2941964363       15.2812187933       16.9511683819
  O        -4.1939149670        5.5600055532       19.6598240236
  H        -4.6504755060        5.9154452015       20.4776358043
  H        -4.1418924434        6.3615539560       18.9520302860
  O         6.5958745145       15.7882801789       20.3836940109
  H         5.5686180392       15.6504035404       20.5346604746
  H         7.0094134791       16.0767404443       21.3439923623
  O        11.4245836027        9.6547358733       17.7947102246
  H        12.0276583945        9.7060157286       18.6110221923
  H        11.0458330186        8.7405490827       18.0390707833
  O         7.5819473495        9.7714524135       15.2948693463
  H         7.0969580531        9.0420353517       14.7292341436
  H         7.1298458087        9.5738894728       16.2001978504
  O         8.2388597018       11.5116939683       -2.1709383461
  H         8.9955678127       12.0241149213       -1.8195898155
  H         8.0403829321       10.7569693274       -1.4543233403
  O        22.2003751289       -2.4767293942        6.7146300018
  H        22.2499660120       -1.4579591212        6.4969893893
  H        23.1492809394       -2.6366675225        6.9476567442
  O        -2.7909699501        5.6282916711       23.6683495686
  H        -2.5530945339        6.4525664450       24.2371560893
  H        -2.8505015655        4.8048654425       24.2781056558
  O        20.3781083232       12.4839576555        1.9947720149
  H        19.3540119991       12.4110326608        2.1943492520
  H        20.5620636358       12.0358769512        1.0917105397
  O        23.0257118596       -2.7894159391       25.1468512150
  H        23.5246471284       -3.5265884947       24.6333508721
  H        23.7979266987       -2.4021427252       25.6815069436
  O        20.7545104122       17.4383061154       25.3611840809
  H        21.0325899565       17.0291995115       26.2541228309
  H        20.2170195426       16.5529702201       25.0687236903
  O         2.3597666552       17.4162560527       21.4549508396
  H         2.9330416341       18.2262839081       21.2344198881
  H         1.8269860567       17.4168736056       20.5820005753
  O        -0.7150602343        3.2574633825        3.0984636864
  H        -0.3574804590        2.6216464160        2.2977215868
  H        -0.1974934827        2.9135601810        3.8909001899
  O        17.4151362030        1.2415815346        4.5487388355
  H        17.5171804671        2.1798065092        4.9912349308
  H        17.1737014037        1.4226821112        3.5867147428
  O        19.6490380504        1.7523626166        9.3695950412
  H        19.0503781089        2.6251057698        9.3686377017
  H        19.5707238335        1.4194859211       10.3424738220
  O        19.3787646586       23.5031032597       16.7988110982
  H        19.8225054555       24.3743734810       16.9863459248
  H        18.3402604004       23.5855772311       16.7768481525
  O        19.6366817106       10.9032879196        6.8203405348
  H        19.6941044730       11.8099434725        6.3081201951
  H        20.5787403487       10.4834737189        6.9301073972
  O        14.1869764092       24.4817428551        4.9677964490
  H        14.5796239033       23.6555645770        4.4953026662
  H        13.4298789776       24.2301568514        5.5304667340
  O        -1.2450353736       20.2511274886       10.4526782504
  H        -2.1372055822       19.9891246854       10.8776892475
  H        -0.8954445916       21.1297330993       10.9611609312
  O        23.2132988940       12.7061992261       20.0392313851
  H        22.2132210997       12.6273634549       19.8252386641
  H        23.4471587703       13.6415432361       19.6478595256
  O        11.2444070090       18.3301801465       24.0935923244
  H        11.7789291208       18.8810542096       24.7923058197
  H        11.8003622736       17.8350393135       23.3152633152
    2703
 i =       80, time =       40.000, E =     -1136.3426171407
  O        12.1454115638        9.7846545351       12.0744230191
  O        10.0925417941       10.1500240687        9.2648102789
  U        11.0393548802       10.1050791116       10.7424586264
  O         2.0430768623       19.4387028210        0.3661835300
  H         1.1493579176       19.3920043338        0.9030114628
  H         1.8778648944       19.2457590711       -0.6282439456
  O         9.8724843009       11.8092114027       17.7246440375
  H         9.8474939939       12.1126698056       18.7134353871
  H        10.3718157272       10.8222823879       17.7546728755
  O         5.1055829047        2.1669468102       24.9297159630
  H         4.4611741086        1.3371873719       24.8819182615
  H         4.6037327831        2.8888777599       24.3915429742
  O         6.3531610842       -0.4924944728        6.8563119423
  H         7.2180906021       -0.8733551933        7.4511205599
  H         6.2537033990       -1.2367573077        6.0609253081
  O         5.6270192057        1.3719302438       13.2784866483
  H         6.1758208466        1.1587805344       12.3998507435
  H         4.9557125313        0.5358172542       13.5065816387
  O        11.7375489737       19.1019511416        2.8934895680
  H        12.5871927607       19.4226993779        2.3770787852
  H        11.0423137580       18.7457433833        2.2047841041
  O        -2.2365965313       -1.1721838982       -0.5628876996
  H        -3.1039304590       -1.5966689778       -0.6153988191
  H        -1.7712912257       -1.6810654365        0.2759393443
  O         3.8146813640       22.0613953067        6.5782264550
  H         3.8259924206       21.3749179693        5.8608667745
  H         4.7571439992       22.0060922921        7.0375367279
  O        -0.2663230469       17.9594052672       10.0794146813
  H         0.4370687102       18.0639267227        9.3213176950
  H        -0.7419355731       18.8787520088       10.1378326860
  O        -1.3676986065       14.0701925608        6.3206977748
  H        -1.8819836451       13.2677474954        6.7445882741
  H        -1.9874919287       14.9220911913        6.4364117584
  O        20.9513910008        0.9774737241       15.9392808222
  H        21.1072765305        2.0707699649       15.6912182330
  H        21.9033497918        0.7085540066       16.4799794477
  O         5.9486736453       19.9157765142       22.8136918256
  H         5.5403509868       19.5202226649       23.7119692700
  H         6.5373688709       20.7647627225       23.0853901167
  O        11.8685064778        7.8076397867       -2.7870872094
  H        11.7883635434        8.2480413547       -3.6988096707
  H        11.8048298087        6.8290111223       -3.0589175343
  O         0.8916119085       17.3367518399       19.2667875262
  H        -0.0795180211       17.2402893224       19.1008420086
  H         1.2923384943       16.3854326525       18.9913325051
  O        15.0610419710       -1.9089027700       16.2799848868
  H        15.0987978845       -1.4625440852       15.3503220247
  H        15.3104612446       -1.1717859932       16.9963974036
  O        22.6145338270        8.4600422244       24.6981206433
  H        22.9728000015        7.8898511401       23.9240333836
  H        22.7899400911        8.0329587009       25.5652355804
  O        -3.3362930735       11.9822517923       14.2161853428
  H        -3.3843803349       12.8737214074       14.8412784728
  H        -4.0744405827       12.0656371083       13.5844775669
  O        10.2278323870        5.7676642076       24.6324194988
  H         9.3433330151        6.1704188403       25.0653292034
  H        10.1816854245        5.9602796618       23.5830213984
  O        22.2950655928       19.8617394354        8.9014320562
  H        21.7921457554       19.1702798681        9.5213187928
  H        22.4599104087       19.2483584215        8.0922973240
  O        10.6818412685        7.7213348021       10.6643063562
  H        10.3738147880        7.3865027785        9.7109538007
  H        11.6197642054        7.3760971971       10.7337619794
  O        12.5021260227        0.1761428020       19.9790569274
  H        13.4751672114        0.4651183260       20.2797675019
  H        12.0626717019        1.1394665957       20.0582186832
  O        12.6872558707       18.5434048896       -0.2709632393
  H        11.7212187021       18.3064273616        0.0605912572
  H        13.1519036042       19.0076720282        0.5710153732
  O         2.7475654292        8.2704847101       14.6036820867
  H         2.5005812683        7.3179959858       14.2375934428
  H         2.8312683083        8.3692444606       15.6831121926
  O        12.2928087864       11.2909324287       -0.8861295530
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  H        -2.2557008415       19.6036990861        4.5171188319
  H        -0.9570597852       20.6494525895        4.3739772992
  O        -0.2506278736        5.2860047931       13.3835141413
  H        -0.8909159684        4.7797148098       14.0267699852
  H         0.2432825509        4.5378117947       12.8803734841
  O        14.5760801462        5.8537734359        0.2529242381
  H        13.6460400970        5.8518277138        0.8469125169
  H        14.5158373261        6.6638667517       -0.4553212955
  O        20.0234586053       -0.0964255416       13.7885769309
  H        20.4653262876        0.4045401910       14.5708456311
  H        19.3159250749       -0.8139058888       14.1970450567
  O         3.4509867585        6.0268219690       25.5544130878
  H         2.4507430084        5.8014745405       25.3876663810
  H         3.6027627048        5.6566814334       26.4908378440
  O        20.9285724050        8.5370727536        4.7606030925
  H        20.9708108786        8.8141449618        5.7079056181
  H        20.1581857671        7.8886073523        4.9048311880
  O        14.2244042250       12.8623068508       -0.0743860117
  H        14.5419157947       12.8895577161       -1.0829792679
  H        13.3752889751       12.2841342741       -0.2667461066
  O         7.2131264953       23.2685032979        0.7189637963
  H         6.9888775536       22.6779521848        1.5450108166
  H         8.2367006831       23.1629171789        0.5970116848
  O        15.0218964270       12.7267042629       -2.4335959530
  H        14.6187580827       12.2529805539       -3.2719563993
  H        15.4733100055       13.5702640165       -2.7613666649
  O         1.3738964219       11.3974729996       -1.4250349800
  H         2.2436080557       11.8553479913       -1.0554927442
  H         1.7100990403       10.5098417250       -1.9167590041
  O        -3.3972426082       15.0198572276        3.2311778566
  H        -3.5696225268       16.0139087898        3.1103605389
  H        -4.2291618472       14.5705520383        3.5834295279
  O        12.5021441900       -3.8536872338        8.6068709477
  H        11.5875604073       -4.2419347912        8.4844229254
  H        13.0793565613       -4.6854232923        8.5793287798
  O        -2.7996894806        1.6026915547        7.0025892225
  H        -2.8272876235        0.5498999024        7.1843482335
  H        -1.7575638441        1.7825544531        6.7524609978
  O        -3.8283753798       19.4201795587       11.9180105014
  H        -4.2919299157       18.4780317914       11.8528845182
  H        -4.4861083614       20.1617335058       11.5553550685
  O        16.6049521460       19.9898195139        1.5368905505
  H        16.6603373922       20.8100640160        0.9000417740
  H        17.5486446802       19.5126865244        1.3498600672
  O         1.8699848001       18.4411830821        8.4544778090
  H         2.6642339481       17.8100812786        8.2705434361
  H         1.7366592904       19.0710192322        7.6419263786
  O         7.2575343166       16.6212806949        4.9117705903
  H         6.9511481543       15.7132241047        4.4958322438
  H         8.2863022076       16.4320467834        5.0941070494
  O        11.6309003656       19.3084916179        6.8352718707
  H        11.7837558187       18.5093413139        6.1488324720
  H        10.8663102994       18.9917519091        7.4711157586
  O         2.2267525516       -0.7732337658        8.5693150287
  H         1.7158506259       -0.4274918761        7.7483622335
  H         1.9352288395       -1.7492639274        8.4784894349
  O        -1.5804393392       -0.6410807740       24.9473235277
  H        -1.5825634353       -1.0173285524       25.9056652180
  H        -1.8712202525       -1.4311279003       24.3170828991
  O        13.4061105255       16.1583306537       -1.8376643542
  H        13.9685685786       15.7253505142       -1.1287804911
  H        13.1949431696       17.0935416764       -1.4403170597
  O        15.6808743891       -2.5006784939       -0.8218608905
  H        16.0796424391       -2.4560672809        0.1516935758
  H        15.0127903681       -1.7075027299       -0.8903241043
  O        -1.8935059497        9.7704038795       20.9133425364
  H        -1.6740196777        9.0026225516       20.1797933520
  H        -2.1869693867       10.6058225107       20.3418875159
  O         7.9846368692        6.9445937543       25.3887833116
  H         7.9602751727        7.6222440173       24.6538976302
  H         7.1256772623        6.3346773967       25.2404517174
  O        18.2750671519       20.7807680687        8.6124563938
  H        17.1438115163       20.8806337481        8.4908606541
  H        18.6314451638       21.8108113755        8.5610514707
  O        15.8246285963       20.8740850287        8.1820029906
  H        15.5707323711       20.8768224426        7.1661731056
  H        15.1822796995       20.1635687402        8.6716990834
  O         0.0771856356       23.6495200789        8.8485706577
  H         0.0810940981       23.7676125518        9.8681890263
  H         0.4063999593       22.7218589237        8.7032113952
  O         2.0544386463       20.5586249506       13.0461421180
  H         2.1080658184       20.2274008108       12.0493392580
  H         2.0439331989       19.6278679153       13.5595409472
  O        22.7368832396       -3.2435729478        3.5051317495
  H        23.5443003167       -3.2685872797        4.1039715040
  H        22.5682570472       -4.1382087539        3.0972219126
  O        -4.3724112059       12.9454459921        6.0427508814
  H        -4.2994697702       12.0963911638        6.5414050657
  H        -5.1702270871       13.3919396674        6.4975849262
  O        -2.7931726183       16.4739259449        5.6466837251
  H        -3.3552665199       16.3937039995        4.8338527115
  H        -1.7994904279       16.6887065168        5.2809015000
  O         3.4378687956       23.2081712909       17.8589452812
  H         3.2797423033       22.4296953214       18.5600452375
  H         3.0244913626       22.8399513523       16.9661180720
  O        14.7191813508       14.5675468547       17.5160818512
  H        14.9617613144       13.5944871873       17.1440826883
  H        15.3023566367       15.2461345475       16.9331588532
  O        -4.2215563496        5.5435225757       19.6598440752
  H        -4.6975449506        6.0063382241       20.4311379505
  H        -4.1060983723        6.3597792219       19.0152599397
  O         6.5709156251       15.7671421063       20.4406132365
  H         5.5305087829       15.5758618643       20.6100565010
  H         6.8647188763       16.0240238531       21.3530178084
  O        11.3938257780        9.6068539488       17.8334683491
  H        12.1179900757        9.7749256218       18.6250608618
  H        10.9679806842        8.6100510452       17.9658327197
  O         7.5529640409        9.7268618670       15.3081379762
  H         7.1121798019        9.0232817776       14.7080570853
  H         7.0631442070        9.5847220180       16.2465397919
  O         8.2005209354       11.4671298974       -2.2041984383
  H         9.0506423977       11.9502944666       -1.7892457479
  H         8.0383185890       10.8188967438       -1.4753333052
  O        22.1543577178       -2.5127229991        6.7028993027
  H        22.1356288961       -1.4860659182        6.5150188132
  H        23.1317009887       -2.6602914724        6.9495221281
  O        -2.7942460538        5.6405018103       23.6717174758
  H        -2.5062400377        6.4594352662       24.2790056539
  H        -2.8488576523        4.8365270505       24.2542933714
  O        20.3430641661       12.4741069924        2.0108768836
  H        19.3469837679       12.3302495821        2.1119453183
  H        20.4119010847       12.0186435928        1.0849295713
  O        23.0279562192       -2.8569519746       25.1837759533
  H        23.5840504663       -3.5077268267       24.6953964569
  H        23.7444832732       -2.2790341148       25.6246016728
  O        20.7638763230       17.3914586992       25.4070950624
  H        20.9850758268       16.9668034587       26.2744806942
  H        20.1225542160       16.7310105172       25.0049034323
  O         2.3174863897       17.3977252627       21.4746690388
  H         2.9773384295       18.2850637147       21.3930865068
  H         1.7684618897       17.4352631677       20.5610646554
  O        -0.7457709273        3.2602636379        3.1123747246
  H        -0.4172869138        2.6754866057        2.3339646716
  H        -0.1149849157        2.8961306484        3.8967588807
  O        17.3821757666        1.2008027897        4.5610462053
  H        17.4140530612        2.1658374336        4.9438855209
  H        17.1239480327        1.4165213006        3.5257425661
  O        19.6127044052        1.7190114058        9.3880144814
  H        18.9765625725        2.5117908297        9.4354574590
  H        19.5771484517        1.3991296465       10.3695143555
  O        19.3690892474       23.4883576919       16.8303280959
  H        19.6819110593       24.4527443172       17.0592957271
  H        18.2952483585       23.5296466898       16.8188727088
  O        19.5689755332       10.8740557526        6.8220749274
  H        19.7305379362       11.8017703294        6.3910097812
  H        20.5197551975       10.4513685251        6.8947485212
  O        14.1807324556       24.4768245458        4.9713774454
  H        14.4788180918       23.6491795784        4.3856260426
  H        13.4443908687       24.1666182818        5.6321591349
  O        -1.2406047611       20.1775092575       10.4752222753
  H        -2.1330370850       19.9910287534       10.9627982675
  H        -0.9595079290       21.0926969862       10.9386382603
  O        23.1853586009       12.6509839167       20.0218918322
  H        22.1805912597       12.4944006515       19.7617733780
  H        23.4253832001       13.5507585848       19.6587535953
  O        11.1907612934       18.3073991386       24.1117265940
  H        11.7912759631       18.7885783629       24.8343088595
  H        11.9199982047       18.0139645201       23.4536797371
    2703
 i =       90, time =       45.000, E =     -1135.9975566643
  O        12.1004223732        9.6845407355       12.0306426373
  O        10.0259215786       10.0619920721        9.2210276108
  U        11.0021407843       10.0211403732       10.7072654856
  O         1.9818839635       19.3438327538        0.3277195360
  H         1.0951061568       19.3383749438        0.8482907077
  H         1.7731066762       19.2656950452       -0.6663337802
  O         9.8500142205       11.6747947312       17.7147545418
  H         9.9139787404       12.0880508184       18.6472430536
  H        10.3015055878       10.8191950824       17.7210674550
  O         5.0920079834        2.0726331134       24.9297261830
  H         4.5526418313        1.2181541788       24.9483643381
  H         4.5264472821        2.7961996469       24.4645735650
  O         6.2870623273       -0.5483586429        6.8424087193
  H         6.9853617608       -0.9296063655        7.4303733434
  H         6.2864297930       -1.1941484338        6.0989049542
  O         5.6160004187        1.2787743575       13.2631764368
  H         6.1465577589        1.0575385081       12.4380774418
  H         5.0149112377        0.5220619357       13.4563168031
  O        11.6954922937       19.0230230233        2.8294562112
  H        12.5757983850       19.3472797316        2.4187677463
  H        10.9994026551       18.6460519084        2.1569764735
  O        -2.2253507898       -1.2241766853       -0.6040515133
  H        -3.2242971470       -1.6835146287       -0.5874551623
  H        -1.7904952322       -1.7644142434        0.0825069647
  O         3.8207682871       21.9762200458        6.5611486404
  H         3.9167876179       21.3315486403        5.7376632616
  H         4.8032645259       22.0583967205        6.9049371607
  O        -0.2955528643       17.9221916426       10.0507258615
  H         0.3356993196       18.0000991419        9.2532036203
  H        -0.8099492511       18.8660341965       10.0810563451
  O        -1.4073176718       13.9952053180        6.2589360044
  H        -1.8314455286       13.1999235458        6.6580524093
  H        -1.8138248454       14.8529948016        6.5440594943
  O        20.9231822917        0.9274301665       15.8803329248
  H        21.0026505092        1.8752271064       15.6891036040
  H        21.7345987467        0.6007471260       16.3054530848
  O         5.8733264173       19.8491636788       22.7270085550
  H         5.5615537440       19.4360961170       23.6018731861
  H         6.3219932291       20.7210660272       22.9547195514
  O        11.8543734073        7.7178080153       -2.8678729499
  H        11.7018168900        8.0863691216       -3.7958629738
  H        11.7092207184        6.7700499957       -3.1757600805
  O         0.8606534221       17.2431219277       19.2118627596
  H        -0.2006361946       17.1988645577       19.0928852611
  H         1.1939888802       16.3273273731       18.8744291887
  O        14.9910365205       -1.9817780211       16.2172634753
  H        15.0629367434       -1.4476315352       15.3448009568
  H        15.1945339723       -1.3150068492       16.9599545522
  O        22.5539961274        8.3852009072       24.6425839611
  H        23.0794578384        7.8706673920       23.9121665250
  H        22.7693701666        7.9015305812       25.5247055057
  O        -3.3693212554       11.8852225656       14.1919961332
  H        -3.4110668539       12.6995881961       14.7882508048
  H        -4.1595497847       11.9327739805       13.5007712104
  O        10.1632704082        5.6721452918       24.6171540594
  H         9.3382711688        6.0828825674       24.9846976763
  H        10.2809702012        5.7854134845       23.6493922933
  O        22.2619349296       19.7604777079        8.8764881804
  H        21.7918462799       19.0353974106        9.4359026055
  H        22.3514380475       19.2715452021        8.0245804229
  O        10.6357152942        7.6305913477       10.6337117349
  H        10.2852850287        7.3844241502        9.6949765894
  H        11.4828127412        7.1443334796       10.7415012116
  O        12.4665183566        0.1393316137       19.9434093849
  H        13.4657708375        0.2474243657       20.1349995621
  H        12.0633645477        1.0859226274       19.9846312896
  O        12.6663318002       18.4636922462       -0.3024352304
  H        11.7289911658       18.2249562428        0.0029837785
  H        13.1810980424       18.9116279705        0.4173322440
  O         2.6720252768        8.1934940298       14.5728202549
  H         2.3457209374        7.2737153251       14.1523495490
  H         2.7863208247        8.0452324320       15.5742487148
  O        12.2480137602       11.2059509167       -0.9471668447
  H        12.0792240206       10.1525965577       -0.8122649940
  H        12.3492683501       11.2663878594       -1.9607097796
  O        12.6834101199        0.9945828677        2.7374816652
  H        13.3088302016        1.3491693832        1.9677028418
  H        12.5635809877        0.0076406375        2.4775237736
  O        16.2882348385        6.4497368270        8.4848372659
  H        16.6197080563        6.4160760488        9.4916591136
  H        16.4381883762        5.4757983812        8.1467761294
  O         7.7043753025       12.7251381970        6.7386330272
  H         8.4375207376       12.8551505380        6.0441990691
  H         8.1749924409       12.8735238685        7.5976077095
  O         8.1074753277        3.2016805061       -1.8012815174
  H         8.7190122211        2.4171048790       -1.9609390456
  H         8.1819516069        3.5403714323       -0.8389841467
  O        19.7752885285        7.9302220306        2.1240016390
  H        20.1841147959        8.3961527428        2.9006838087
  H        19.8325455022        6.9185756390        2.2475318016
  O        19.3147881535       19.4279971452       -2.0791781776
  H        20.1459548402       18.8333121577       -2.1278831095
  H        19.2581239480       19.8740882348       -3.0176438128
  O        22.9592716213       21.6272221059        4.4752907409
  H        23.8627405435       22.0675990000        4.4559499422
  H        22.5301380708       22.3301143629        5.0779639641
  O         0.2414517040       12.1462265853       11.3893336366
  H         0.7948012054       12.8360874464       11.9014328450
  H         0.0201711460       12.5741048658       10.4930439496
  O        12.2014739970        3.6507068440        2.9671498082
  H        12.0474743173        2.6479054492        2.7867854010
  H        12.6226879293        3.6871482531        3.8848149441
  O         8.9220786002       15.4459854164       17.0633108643
  H         8.6394704224       15.3161273837       18.0485866590
  H         8.8443351599       16.4865816518       16.9985951069
  O         4.4011707989        3.8585297936       23.2149512408
  H         4.6899204445        4.7515404793       22.7884098894
  H         3.3666199398        3.8722422960       23.0448909172
  O        10.8942293039       20.7041780349        4.5654094625
  H        11.1272833002       19.9314914548        3.8842996690
  H        11.5246276827       20.4750897558        5.3443401057
  O        12.7802529339        9.1462712946        8.9827242373
  H        13.4589889063        9.7313287851        8.5491711571
  H        13.2027258603        8.1778850975        8.9537491733
  O         5.9302990070        4.8689530646       -0.6365205858
  H         5.4279563295        5.7425654136       -0.6238773433
  H         5.9536618881        4.5880423233       -1.5986437682
  O         3.1361563398        2.5784702169       15.8286964026
  H         2.7635511258        3.4917668533       15.9118093518
  H         3.3389970198        2.2935854303       16.7864549944
  O        18.8163625859        7.6598336743       -0.2250450913
  H        19.2031696083        7.8612793081        0.7011915113
  H        19.2497514299        8.3206848574       -0.9505921243
  O         7.9018487831        4.2860464039        4.5748533590
  H         8.5315678827        4.5522564918        3.8262601072
  H         7.3066904012        3.4559599062        4.2699148900
  O        16.6519376353       22.0006108001        0.1446656413
  H        17.3448302740       22.3852752136       -0.5537725320
  H        15.9154065129       21.7789340194       -0.5187775579
  O        -2.1370596410        7.4164036977       25.2664786793
  H        -2.5683266134        8.2823158077       24.9759073898
  H        -2.3720209228        7.3814567551       26.2140682441
  O        -3.4167971174       22.6881182037        2.9364719180
  H        -2.7856805932       21.9227538531        2.7261462387
  H        -2.9526756412       23.3230589704        3.5484755804
  O        13.6739290547       18.4261771559       20.4764055790
  H        13.0239985079       18.7371915421       19.7583249744
  H        14.0367983037       19.3098021723       20.8525800944
  O         0.3506873752       -0.3068709639        7.0115872447
  H        -0.1439206042       -0.7790715119        7.8305075219
  H        -0.0981729781        0.6283527105        6.9359603569
  O         3.6166683798       15.1289337390       13.2642869981
  H         4.2067018325       14.5960003660       12.6473947093
  H         4.0388964160       15.2684064479       14.1575157811
  O         4.2126704887        0.6241040559        7.4591380558
  H         5.0498004000        0.0697995029        7.4018055662
  H         3.4881084079       -0.0506979213        7.7876999427
  O        12.5102631146       -1.4989746025        2.6594024556
  H        13.4345717385       -1.4558286426        3.0402883875
  H        12.0642897465       -2.2488384889        3.0289328833
  O        19.6646332990       12.8410732001       10.3327976409
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  H         0.1372955965       23.5720005715        9.7885462362
  H         0.5429816747       22.6951546747        8.4563689883
  O         1.9807307602       20.4717086218       12.9800428119
  H         2.0519985661       20.2128788265       11.9785962807
  H         1.9966957173       19.5993421484       13.4330545688
  O        22.7108687451       -3.2946476971        3.4617964137
  H        23.4641054603       -3.3215166107        4.1085851549
  H        22.5826795599       -4.2609138364        3.1333604898
  O        -4.4490742727       12.8701431270        6.0003528771
  H        -4.2646541985       12.0048573912        6.5376393218
  H        -5.0965678756       13.2878838814        6.6585037574
  O        -2.8104977077       16.4135337814        5.6368661751
  H        -3.3427753931       16.3226018802        4.7501624890
  H        -1.9095772389       16.6436711785        5.2035978909
  O         3.3711619590       23.1305015318       17.8097280862
  H         3.2096285794       22.2761542986       18.3102029356
  H         3.0298284197       22.8540318403       16.9228337741
  O        14.6874501807       14.4951847648       17.4944796729
  H        14.9496734766       13.5991973859       17.1505707252
  H        15.2185007966       15.0661777735       16.8456915238
  O        -4.2653519703        5.4781163667       19.6047051158
  H        -4.7785129296        5.9606946527       20.3030661077
  H        -4.1152946666        6.2974720374       18.9711112398
  O         6.5190506196       15.6958637109       20.4354975436
  H         5.5436883264       15.4438346506       20.5553162539
  H         6.7110345103       15.9119239056       21.4777238147
  O        11.3465870003        9.5120583446       17.8107547901
  H        12.0732450568        9.5891363569       18.4907237461
  H        10.9336058306        8.6093788415       17.9328633067
  O         7.4998033354        9.6382032072       15.2678319000
  H         7.0884310156        8.9107607260       14.6707881083
  H         7.0749049961        9.4048310506       16.1515698169
  O         8.1652001228       11.3769378259       -2.2899304851
  H         8.9179173659       11.8004521680       -1.8744966290
  H         7.8986814675       10.7341755834       -1.5043580438
  O        22.1043957481       -2.5992999643        6.6332338466
  H        21.9852021356       -1.5755589326        6.4801266009
  H        23.0326097013       -2.7750728720        6.9215468636
  O        -2.8114723076        5.6082256095       23.6105257931
  H        -2.5082176102        6.3100188539       24.2883848703
  H        -2.8489586189        4.7930176220       24.2331688104
  O        20.2797907710       12.4080614244        1.9600132003
  H        19.2637206933       12.2179231434        2.0483203080
  H        20.3536189269       11.9737496619        1.0486520369
  O        23.0213108230       -2.9722859161       25.1631499348
  H        23.6154347177       -3.6378783968       24.6559818177
  H        23.5558787712       -2.1877330973       25.5325569884
  O        20.7605021945       17.2969554446       25.3894672293
  H        20.9851254849       16.8493378637       26.2809584578
  H        19.9647684466       16.8058955527       24.9038937501
  O         2.2638868787       17.3396967037       21.4274192054
  H         2.9215848289       18.0653428262       21.4649697228
  H         1.7031100454       17.4017251680       20.5894640248
  O        -0.7940094770        3.2087656734        3.0809555350
  H        -0.4237020861        2.6808633627        2.2237808647
  H        -0.1460156447        2.9108900282        3.7629112490
  O        17.3297783523        1.1072947324        4.5036209270
  H        17.3366395470        2.0437634303        4.8889511939
  H        17.1630210110        1.3851348583        3.5646554670
  O        19.5589523796        1.6276788278        9.3559454735
  H        18.8412221992        2.3843128045        9.4111915483
  H        19.5748481242        1.3579308884       10.3427005765
  O        19.3442503497       23.4249090353       16.8076349241
  H        19.4278885420       24.3895731569       17.0245603856
  H        18.3221175872       23.5084864457       16.8768161270
  O        19.4874925720       10.7932149112        6.7601310855
  H        19.7469134690       11.7549833476        6.4701533622
  H        20.4141430039       10.3858813792        6.8749550390
  O        14.1553849210       24.4207083437        4.9192244729
  H        14.3590531929       23.6275914120        4.3718129179
  H        13.5452521030       24.0662733593        5.5888808618
  O        -1.2628635924       20.0558629072       10.4439541766
  H        -2.1226652801       19.9159101987       10.9549619057
  H        -1.0170396232       21.0007296654       10.8312847152
  O        23.1352234824       12.5403474740       19.9487046260
  H        22.2016601102       12.2711894621       19.6428234707
  H        23.3066392085       13.4881698232       19.5544102721
  O        11.1292949940       18.2349742717       24.0846620585
  H        11.7439714300       18.6612054337       24.7628688868
  H        11.9608269950       18.0321622063       23.4774535974
    2703
 i =      100, time =       50.000, E =     -1204.2783693815
  O        12.1070663668       10.2160537544       12.5029036520
  O         9.9442230888       10.6337888299        9.5905767540
  U        10.9708653095       10.5719842317       11.1198745838
  O         1.9319819362       19.8888765500        0.7451239011
  H         0.9955172016       19.8638781647        1.2198692869
  H         1.6412214606       19.9131534044       -0.2537058880
  O         9.8284245224       12.1989909708       18.1499935401
  H         9.9672337512       12.5867426056       19.1027568055
  H        10.3948441275       11.2209490746       18.2209428302
  O         5.0879448136        2.6107129621       25.3999655555
  H         4.5354531388        1.7011634079       25.3740027528
  H         4.5365955162        3.3370702141       24.8891003417
  O         6.2222517311        0.0463844333        7.2795991272
  H         6.9181786732       -0.4830268194        8.0082454638
  H         6.2791586769       -0.7378033463        6.4991522010
  O         5.6260327880        1.8445232007       13.7004061777
  H         6.1096083270        1.5871740523       12.7840028742
  H         4.9854669838        0.9835801956       14.0046444802
  O        11.6561234658       19.5797599321        3.2357697384
  H        12.5265787096       19.8889296113        2.7182228257
  H        11.1107545129       19.2095570921        2.3982354346
  O        -2.2266636437       -0.6388063686       -0.1991075500
  H        -3.0777514480       -1.1054300902       -0.2060626472
  H        -1.7533586989       -1.3009992220        0.5404839142
  O         3.8345207380       22.5223065644        6.9909143477
  H         3.9946662838       21.9612961256        6.1852857659
  H         4.8588990977       22.7279159401        7.2096698692
  O        -0.3188438476       18.5173473942       10.4670764242
  H         0.3052920419       18.6174391069        9.6263391802
  H        -0.7546900306       19.4878213135       10.5817561759
  O        -1.4221015566       14.5550529731        6.6380934766
  H        -1.8729937696       13.7396260992        7.1255579985
  H        -1.7699774402       15.4323070604        7.1101158835
  O        20.8652459256        1.4926803875       16.2705920948
  H        21.1088890917        2.5928879609       16.0938018071
  H        21.8605858927        1.1184675700       16.6480775066
  O         5.7973421342       20.4085973789       23.0827578102
  H         5.5780944271       20.0037599226       24.0551446860
  H         6.2242701249       21.3797249462       23.2980507403
  O        11.8472187044        8.2569121282       -2.5056411650
  H        11.6493159702        8.7227396964       -3.3927231987
  H        11.6291885708        7.2826866271       -2.7069652784
  O         0.8237146653       17.7912651076       19.6161361345
  H        -0.1739655524       17.8725662276       19.5170357086
  H         1.1684736881       16.8532574843       19.1891527538
  O        14.9259888723       -1.4191197626       16.6038303272
  H        15.0775427678       -0.7996720016       15.7676977078
  H        15.1329086352       -0.7562429313       17.4242888103
  O        22.5060140976        8.9449581836       25.0372601918
  H        23.1229378156        8.4392277364       24.3872414854
  H        22.7104114166        8.4534061605       25.8609171156
  O        -3.3948828722       12.4086553717       14.6115809372
  H        -3.4544939807       13.3319505433       15.2250827218
  H        -4.1455742235       12.4828777742       13.9983552962
  O        10.1217146336        6.2039796554       25.0685026167
  H         9.1833262144        6.7150422928       25.2884009806
  H        10.2892029777        6.3089729599       24.0250757562
  O        22.2347927983       20.3036456665        9.3033936289
  H        21.8054187028       19.4418280567        9.8117302791
  H        22.3104436498       19.9391846670        8.3369367708
  O        10.6095137909        8.1647993098       11.0891648522
  H        10.1953462262        7.9848177591        9.9652198453
  H        11.5795277178        7.3435972589       11.2618211327
  O        12.4420511674        0.7278821348       20.3683240197
  H        13.5095521584        0.7804892862       20.4557269281
  H        12.0265431730        1.7355028697       20.2662521439
  O        12.6565976493       19.0087683605        0.0992075686
  H        11.6943673531       18.8240570046        0.5090462713
  H        13.2035290817       19.5732323763        0.8500568347
  O         2.6010091681        8.7520467403       14.9866318432
  H         2.2527227374        7.8104101719       14.6295782711
  H         2.6365873845        8.4493786360       16.0206447908
  O        12.2134312263       11.7509048577       -0.5654469653
  H        11.9954146265       10.7436612989       -0.4587174139
  H        12.3444317219       11.8638485612       -1.5588978205
  O        12.6727998913        1.5553335362        3.1619934401
  H        13.2354366634        1.9221564245        2.4173248897
  H        12.6529210177        0.4856894500        3.0105730870
  O        16.2667019603        7.0146233394        8.9136301942
  H        16.6517957806        7.1003805367        9.8419456575
  H        16.3835037210        6.0175562287        8.6632740065
  O         7.6392588266       13.2648896039        7.1371380866
  H         8.3825334267       13.3754634254        6.4172277168
  H         8.2655820048       13.3754630140        8.0371322188
  O         8.0929662172        3.7375288132       -1.3818653640
  H         8.8068247297        2.9905413043       -1.5717891643
  H         8.2280233783        4.1321903620       -0.3987366558
  O        19.7789100468        8.4954553837        2.4759225413
  H        20.1753560941        8.9407765705        3.3183896315
  H        19.7800922955        7.4734241256        2.6629106879
  O        19.2899589376       19.9659425572       -1.6833204639
  H        20.1749686248       19.4816777336       -1.7575448222
  H        19.2297443396       20.3079476647       -2.6192327883
  O        22.9162449954       22.1970173081        4.9060996448
  H        23.8617130281       22.5328231500        4.9024076963
  H        22.4959619050       22.9974576637        5.5286483917
  O         0.2055101626       12.6818427966       11.8189863110
  H         0.7444519798       13.4563208001       12.2925383265
  H         0.1207529847       13.0583312033       10.7904151252
  O        12.1440693201        4.2187123150        3.3827284894
  H        12.1415403592        3.1899350835        3.2418509869
  H        12.6064102899        4.3477094788        4.3282900350
  O         8.9188538565       15.9961767786       17.5020687289
  H         8.8246509960       15.7848499931       18.5397875297
  H         8.7192010293       17.0511843880       17.2959767963
  O         4.3727400415        4.4187681061       23.6316265591
  H         4.7531507475        5.2662693645       23.1696999869
  H         3.3160485345        4.4692236658       23.4728040488
  O        10.8466065995       21.3074015904        4.9612685970
  H        11.0010786471       20.5172222767        4.3073473717
  H        11.4040295141       21.0164493638        5.7718078745
  O        12.7606577230        9.6955207616        9.3330513350
  H        13.4414855224       10.3360814827        8.9387044385
  H        13.1707077478        8.8174713066        9.5873185411
  O         5.9230141360        5.4296238472       -0.2078803621
  H         5.3913603758        6.3574604492       -0.1622044925
  H         5.8539773225        5.0612080685       -1.1634940625
  O         3.1015726991        3.1274133074       16.2403150107
  H         2.6174143975        4.1451812110       16.3026051872
  H         3.3656505141        2.9358440762       17.2018712759
  O        18.7805066964        8.2023505053        0.2078045016
  H        19.1512987623        8.4308898473        1.2023276204
  H        19.1874341456        8.9103092409       -0.4392774938
  O         7.8599142997        4.8636354722        4.9490466527
  H         8.6075186658        4.9408148620        4.1694799130
  H         7.3683803303        4.0316693137        4.6098009141
  O        16.6119029331       22.5619094581        0.5516117278
  H        17.3593654946       22.8754262187       -0.0561299526
  H        15.7762615033       22.4056644360       -0.0731607000
  O        -2.1741222332        7.9687431825       25.6778036964
  H        -2.6357981563        8.9559627474       25.5124504837
  H        -2.5146988044        7.8155447468       26.6746929943
  O        -3.4526945138       23.2533306763        3.3231347488
  H        -2.8499986855       22.4413587372        3.1230646244
  H        -2.8866786542       23.8603209882        3.9709328772
  O        13.6406399477       18.9313986486       20.9002518364
  H        13.0640936667       19.2350536598       20.0474341653
  H        14.0437754363       19.8573192622       21.2545123911
  O         0.3166292134        0.2725062447        7.4395293469
  H        -0.1164407112       -0.1631041430        8.2645449888
  H        -0.0846605635        1.2644087925        7.3068530500
  O         3.5909037859       15.6721815174       13.6283978194
  H         4.0846937354       15.0006896970       13.0555264015
  H         3.9916348596       15.7032548777       14.6112265198
  O         4.1520871402        1.1857432027        7.8510444441
  H         5.1289327465        0.6569178138        7.7358441498
  H         3.4234242213        0.5321705020        8.1403433074
  O        12.4854360304       -0.9363566348        3.0442762383
  H        13.4255040070       -0.9166148752        3.5684119635
  H        11.9447568264       -1.8599941367        3.5426458405
  O        19.6469042608       13.3753138546       10.7232797211
  H        19.2489829570       12.4043925446       11.0392573292
  H        20.7723537254       13.4010150744       10.5779615856
  O        -4.5580779889       19.0231017926        0.5328823102
  H        -4.9625000716       18.1239360144        0.2331041870
  H        -5.4455047691       19.5921717889        0.5326619530
  O         4.5664171341        9.3421280697       13.6901840174
  H         4.6537710251       10.4301759561       13.8938846587
  H         3.6657700943        9.0459679066       14.3174127852
  O        14.5070829735       17.3738773369        4.8150442229
  H        14.8809892246       17.9474726043        5.6269880515
  H        15.1900050101       17.7651430348        4.0813848299
  O        15.1005460596       20.4187091495       26.1107683448
  H        15.3639308615       20.1220430878       25.1583215178
  H        15.7851033362       20.1269522988       26.8423906686
  O        11.2788213000       21.5816193599       21.0932113454
  H        11.3838277554       20.6107313587       20.7900149127
  H        11.2746563991       22.2135605824       20.2852839073
  O        18.0019564976       14.2184632594       20.3148888006
  H        18.7457342119       14.3816036752       21.0292100866
  H        18.3438040020       14.6821895427       19.3702379198
  O        14.6232904248       24.3703845699       24.2464175306
  H        14.0549179485       25.2400149385       24.0276487148
  H        14.0103768504       23.5104117331       24.0194593711
  O        -0.4040670703        5.4839906975       10.6776951026
  H        -1.5081351167        5.1570156243       10.6551599100
  H        -0.3782276656        6.5077167638       10.5309369379
  O        20.0235851999       20.7391806654       15.7639404143
  H        20.1561436398       21.7852392947       15.4738603040
  H        20.6251883242       20.6623163018       16.6180421698
  O        15.9655507994       -0.8434818573       22.0705191455
  H        16.7499385735       -1.3086720550       21.5191923229
  H        16.4452589899       -0.7343943222       23.0490075235
  O        16.0279072988       -2.9508835160        7.1922811267
  H        15.2065447731       -3.4400199485        6.8178890264
  H        16.8629422648       -2.9584350552        6.5827081867
  O         8.7834731888       20.8556276585       14.2181153931
  H         8.4749912226       21.8263355292       14.3672229490
  H         8.3252917181       20.3572427804       14.9813165283
  O        19.0785871896        4.5654526702       15.4114143447
  H        18.9266857921        4.4773396216       14.3683435514
  H        20.0884866266        4.2164895139       15.5825158937
  O        21.9100129718        7.8305010352       12.1952103078
  H        21.3617285413        6.9694998952       11.9652059157
  H        22.9124640094        7.5949140551       12.3156276822
  O        -3.8317842118        2.5002648787        9.5351738646
  H        -3.1450134993        2.5085090243        8.6971602981
  H        -4.5548929040        1.8068086798        9.2783348371
  O         5.3417756419        2.9310127177        9.4544141321
  H         5.8021857912        3.7799434957        8.9092513690
  H         4.9341830875        2.2706500292        8.6686067095
  O         2.0911882916        6.5615113602       14.1888582336
  H         1.1467377462        6.1500675392       14.0351850788
  H         2.6138971299        6.5279011427       13.2523407758
  O        20.3437997299       22.2078098800       19.1605556367
  H        20.3078843697       22.9188485768       18.3917332301
  H        19.2938414537       21.9150667848       19.3155196639
  O         0.4739651247        9.3475273560       18.5646594048
  H         0.5473704272        9.7726015069       19.4978861093
  H        -0.3569513671        8.7285640771       18.7307523791
  O        20.9320947647        5.7324545305       18.9825700752
  H        20.3329168157        4.9036492573       19.2478643324
  H        21.3891276534        5.9686912347       19.8965754920
  O        -0.6477045411       17.7274831388        5.2320530731
  H        -0.8862503157       18.7897108884        5.0322357494
  H         0.4122542607       17.6727179170        4.8851731445
  O        -1.7572038163       18.4468622123       18.9734532039
  H        -2.0624891740       19.1584505151       19.6147688673
  H        -2.1252766829       18.8601878150       18.0991091650
  O        -4.0353564918       23.4024509918        0.5024750587
  H        -3.9095451053       23.6310136090        1.5320383429
  H        -3.6683410228       22.4474399852        0.2365663456
  O        18.6808928588        2.0594826169       18.4719844992
  H        19.5627076606        2.0023313506       17.9450930438
  H        18.8708577610        2.8528474613       19.1579575205
  O        21.3253704580       22.6883713756        8.3326181477
  H        21.5383021687       21.8158895986        8.8595064006
  H        20.3858136614       22.9677907187        8.6116776620
  O         3.4431850292        0.6043711078       24.9266699756
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  O        -2.7555090172       23.3113296783       21.1349903655
  H        -3.1592740373       22.4530562915       21.4584536590
  H        -1.7997961848       23.1178565362       20.8558867182
  O        12.5136199849       22.0349954931        7.0506914791
  H        12.1225380542       21.0303491841        7.1901127296
  H        12.0368708516       22.6582450955        7.7452845960
  O        21.9493526874       22.6917176434       -0.3099099417
  H        21.4146474356       22.1873170530        0.4854553256
  H        22.9669880732       22.5425108759       -0.2226416697
  O        10.1398558363       18.8926896738        9.4741900154
  H         9.4196232305       18.2373708610        9.0672091037
  H         9.5516605015       19.4381831967       10.1733370581
  O        19.3886450847       -0.0641303934        4.7386561510
  H        19.3789234787       -0.7699272166        5.5815661499
  H        18.6560786932        0.6642343247        4.9945082765
  O        14.4644947813       14.2024559251       21.9486361979
  H        13.4983949480       14.5895498992       22.0742652680
  H        14.8611357527       14.7484003296       21.1028526844
  O         6.2504183857       20.4438061138        1.3717966198
  H         5.5874497049       20.9421958235        0.6993962510
  H         7.2426466948       20.5419542486        0.9900204086
  O         7.4573600541        9.1944266776        8.6286194150
  H         8.0051083581        9.8946006964        7.6360414765
  H         7.6325182270       10.1914439029        9.7793263899
  O        -0.5083189072       24.2911289443       18.6099597846
  H        -0.5602378235       24.9249132070       19.3682547395
  H        -0.7414755197       23.3549013581       18.9870652816
  O         5.9670425509       18.5566541769       19.2551183715
  H         6.8498729294       19.0761595305       19.4114833831
  H         6.1275313451       17.8614363601       19.9777395902
  O        16.3437006843       10.1647638935       24.0779860112
  H        15.9522688312       11.0087569283       23.5492555129
  H        17.3268529486       10.4736217350       24.3430473697
  O         5.5799237922       -1.8822028754       16.2030552603
  H         5.3348154156       -0.9075925084       16.3593736625
  H         5.3350639101       -2.2940648244       17.0972542331
  O        11.5028955717        0.2603304583       15.8634224921
  H        11.1900234871        0.3346305233       14.8890562183
  H        11.8250547845       -0.7192135152       15.8963510588
  O         0.6940137548       -1.8819689489       21.4756695399
  H         0.9971635738       -2.1441368610       20.4788114837
  H        -0.2301990666       -2.3604143591       21.5968298985
  O        19.0341736537       17.3534275899       10.9719229308
  H        18.3411017529       16.8557467887       10.1936391907
  H        19.1209908167       16.5442362320       11.6600846991
  O         0.3809035338       -0.7880925938        3.3082623255
  H         1.0661256669       -1.0393841930        2.5570262928
  H         0.6844438138        0.1747121502        3.6015341479
  O         6.3332765899       -2.2228422325       10.1977734417
  H         6.3441397156       -1.8619603690       11.1307874322
  H         5.3344371904       -2.3963718437       10.0141000879
  O         3.1985338928        6.7955612220       18.4304456434
  H         2.7300002616        6.1677323903       17.6609053447
  H         2.9701210200        6.2780397624       19.3152359967
  O        -3.2974153297       17.3406479665        8.4906612956
  H        -2.9460016257       17.2092759728        7.4833844444
  H        -4.2911490391       17.4244134367        8.3538161092
  O        -2.0843692115        1.7607109874       12.3587199315
  H        -1.5970544639        2.2571454567       13.1466108369
  H        -1.3780538741        1.6606398832       11.5395714572
  O        14.7673689665       22.5248545939       -1.3236827070
  H        14.0211017692       21.9081532750       -0.9942872425
  H        15.1654692270       22.0108862217       -2.1305903220
  O         7.4991307984       10.1011881002        0.1269039530
  H         7.9233626716        9.2105553058        0.3174392458
  H         6.7031393596        9.9073058483       -0.4970041221
  O         1.3297449135        0.5395903880       21.4213132113
  H         1.1618231988       -0.5021987714       21.3836736635
  H         2.3396662673        0.6532166946       21.7954463011
  O         3.7136429839       -2.4163930836        1.9941022286
  H         3.4502752305       -3.2981507689        1.6651357311
  H         2.8521206967       -1.8572594724        1.6878535521
  O        19.1276469109       20.0346995704       21.4415454103
  H        18.7226119117       19.2666804135       21.9755646288
  H        20.0862833409       20.1253008379       21.6784479812
  O        13.7365137699       21.2240333640       13.6459669134
  H        13.7155220801       20.5012032717       14.3727729215
  H        14.2241466351       20.7400915735       12.8156933794
  O         6.6750605467       11.0960031683       10.3690397212
  H         6.4588995582       10.2794681641       10.9116535074
  H         7.0953033796       11.8893463127       10.9855464588
  O        -0.8224401670       -1.4015971919        5.3071383740
  H        -0.1702400101       -1.2813462395        6.1369292739
  H        -0.1745845808       -1.1013588335        4.4354329794
  O        17.2105875655       19.7361950505       13.3527088715
  H        16.2546608569       19.6538256314       12.9477305632
  H        17.8132040312       19.8805355071       12.4836892713
  O         9.9885945872        1.6110484881       -2.3016325347
  H         9.9899847353        0.6438601385       -2.6733175489
  H        10.6838186287        2.0735253363       -2.8905045990
  O         6.1943033034       22.5199842575        7.6736137914
  H         6.5021095336       22.9014800510        8.6161394101
  H         6.8026178630       23.1757404560        7.0739645846
  O         9.6672910528        6.5016590998       17.0780032350
  H         9.3957285316        6.6330378638       16.0523738457
  H        10.0385480785        5.5244957244       17.0176173639
  O         0.6130421683        3.5859893045        9.2050887960
  H         0.0593006723        4.4604224348        9.4966754629
  H         1.5793082429        3.9836183068        8.9727936381
  O        17.0546919418       17.5926975834       24.9500853403
  H        16.0221016534       17.3782340698       24.8404539167
  H        17.2660215082       17.8264657046       25.9126212940
  O        14.3838159325        2.5424004071       24.3125013306
  H        15.0279192879        2.6343840051       23.4708711179
  H        15.0106328593        2.0672873989       24.9921036181
  O        11.7660398532        6.9732138530       20.3180229012
  H        12.5913609577        6.3977545419       19.9319798654
  H        12.1673326572        7.6227759331       21.0309101801
  O        15.7863205884        7.6097176184       16.7036846563
  H        16.5540675473        7.3345843447       16.0375705330
  H        15.0912281912        8.1753786689       16.1346164643
  O         2.5111648358       17.9889686226       26.0940762958
  H         2.8504704385       17.3460554259       26.8231903223
  H         2.5131743224       17.4023914609       25.2245163462
  O         1.3226143688        9.7345739098        4.9229698950
  H         0.5796840193       10.1220724384        4.1958049433
  H         1.6148857320       10.5822680928        5.5343436642
  O         2.6832491418        5.2679297071        8.6449976787
  H         3.1020488796        5.2823934768        7.6746259210
  H         2.2410149671        6.2660518418        8.7476692443
  O        18.8560370226       -0.2007116218        8.9054783727
  H        17.7881719539       -0.1790666476        8.6763425033
  H        19.0882621473        0.7694771772        9.1693835648
  O        19.6472331843        2.3793884261       22.0753499197
  H        20.3447698144        1.6387433727       21.8669819324
  H        19.1384902637        1.9575619390       22.8929887348
  O        14.8729770283       -1.0934143228        4.2597256538
  H        14.5902848232       -2.0266796633        4.5784927910
  H        15.3432339513       -0.6976625833        5.1567284128
  O        21.7803224729       19.5661992233       21.6140360486
  H        21.8730281893       19.4946978238       22.6881958084
  H        21.8819722009       20.6689645978       21.4401637440
  O        17.8830116781        4.0700982182        6.0122110803
  H        18.8819553305        4.3242329841        5.7958934160
  H        17.3440327671        4.9045245561        5.6687756148
  O        21.4252326465        4.7899763312        9.1403849873
  H        21.3159194439        5.0843296799        8.0583357774
  H        21.6530192666        3.7629893302        9.0612249714
  O        10.7415553030       19.6674962875       16.4702180351
  H        11.7447314740       19.4406975864       16.0268052673
  H        10.7370474914       20.7227772001       16.4756950403
  O        -4.2581044256       -2.3094060595       -0.2304163710
  H        -5.0353934494       -2.0508151199        0.3550391330
  H        -4.2908416185       -3.2926684745       -0.4580949225
  O        17.0157721676        3.2196069862       16.7682540969
  H        17.7441474585        3.5744287604       16.1312344009
  H        17.4397128555        2.4807208225       17.3409751998
  O        -1.3531644304       20.1837507293        4.3663860893
  H        -2.3741083839       20.1161643411        4.6721825146
  H        -1.1295271449       21.2341465579        4.4532349902
  O        -0.3050666280        5.7353915739       13.8020743162
  H        -1.1994195004        5.3326931948       14.1761477487
  H        -0.0479720728        4.9444897859       13.1861673038
  O        14.4768640627        6.3395512693        0.5975678632
  H        13.5137453300        6.3796273631        1.1289548620
  H        14.3421837096        7.1087048787       -0.1701322685
  O        20.0079662663        0.4218503549       14.2464430510
  H        20.4143353315        0.7814053552       15.1298021929
  H        19.2023523398       -0.1955405116       14.6695340999
  O         3.3429158070        6.5687548617       25.9815901008
  H         2.5106480832        6.1265582921       25.5242957651
  H         3.3834547816        6.1178093271       26.8905248217
  O        20.7940067068        8.9932185625        5.1655509296
  H        20.9755623144        9.3812486353        6.0670097041
  H        20.1090151993        8.2189486998        5.2179770677
  O        14.1184160144       13.2265275283        0.3076358787
  H        14.7177682020       13.4392555984       -0.5168234800
  H        13.2929941243       12.6617492136       -0.0863958920
  O         7.1598645719       23.7562038946        1.0472285805
  H         6.8187208755       23.3217143321        1.9515813519
  H         8.1708526514       23.4530177610        1.0018854116
  O        14.9813581021       13.1899088848       -2.0830971403
  H        14.4069574044       12.9639538126       -2.9364877899
  H        15.0827382659       14.1850520426       -2.2264754500
  O         1.3348781461       11.8235364901       -1.0433720571
  H         2.2374907012       12.3294291227       -0.8533724459
  H         1.5596817767       11.1335369422       -1.8439467415
  O        -3.5450916714       15.5230012482        3.5862080470
  H        -3.8153145749       16.4352208913        3.2399798385
  H        -4.4065636589       15.2334655249        4.0319910319
  O        12.3622880857       -3.4363509705        8.9623027124
  H        11.4094659641       -3.7259435333        9.0836488299
  H        12.9763557953       -4.2282116541        9.1313092223
  O        -2.9690419172        2.0954916195        7.3603761671
  H        -3.0281287042        1.0261905496        7.5558721349
  H        -1.9203546968        2.3047978369        7.1488928882
  O        -3.8903322478       19.8836080846       12.2393383950
  H        -4.3372919890       18.9363481986       12.0687861575
  H        -4.7513460137       20.4964736139       12.0754114841
  O        16.5472453636       20.4737412176        1.9318647157
  H        16.5565568375       21.3914796002        1.4099290152
  H        17.5882129512       20.2102352692        1.7273222218
  O         1.7024968349       18.8693809573        8.8440100099
  H         2.4611899775       18.1675690488        8.7417735891
  H         1.6811018323       19.1331307483        7.8264451305
  O         7.2752716092       17.0361431901        5.2830743327
  H         7.0135470234       16.1074850445        4.8278563727
  H         8.3022780158       16.9173380602        5.6012900498
  O        11.5501978150       19.8179792465        7.1731890974
  H        11.7581667852       18.9356173321        6.5930378288
  H        10.8831959979       19.5290344713        7.9452723822
  O         2.2578651219       -0.3395372544        8.9676388684
  H         1.6073250246        0.0708667076        8.2597997021
  H         2.0010771731       -1.3493543060        8.8978324374
  O        -1.6537221411       -0.1386680118       25.2204865060
  H        -1.4793779647       -0.4470180377       26.1955306883
  H        -1.8926877672       -1.0408736310       24.6873320457
  O        13.3462498787       16.6456594915       -1.4729488394
  H        14.0036361802       16.1761578150       -0.8893831806
  H        13.2517138493       17.5763159090       -1.0032124134
  O        15.5869938295       -2.0625483710       -0.5134431087
  H        15.9177617549       -2.1138039199        0.5047298270
  H        14.9365547728       -1.2481363625       -0.4145905605
  O        -1.9266917163       10.2760975638       21.2342773001
  H        -1.8361841279        9.4004019451       20.5600829934
  H        -2.4804928193       11.0246879473       20.6916316874
  O         7.8904210563        7.3577558042       25.7160178949
  H         7.8570227363        7.9718041945       24.9121112408
  H         6.9355383872        6.8492162718       25.6392144689
  O        18.1841660913       21.2780560009        9.0335005088
  H        17.1075445129       21.4450426748        8.7208032082
  H        18.6369285911       22.2726713798        8.9353288024
  O        15.7050063512       21.3228441233        8.5411305426
  H        15.3305245204       21.3236237804        7.5483855668
  H        15.0307406032       20.5940217237        8.9862844911
  O         0.0651931927       24.0901007587        9.1838387306
  H         0.2160964940       23.9613675411       10.1986644560
  H         0.6987552736       23.4331534325        8.7501659355
  O         1.9188188578       21.0262511845       13.3651190489
  H         1.9286066012       20.8279003628       12.3130936565
  H         1.8656247879       20.0516750009       13.8331596793
  O        22.6929269821       -2.7117846772        3.8681928254
  H        23.3824733722       -2.7516657439        4.6111681443
  H        22.5690315103       -3.6734750571        3.6410971765
  O        -4.5196507427       13.4157523106        6.4260937532
  H        -4.1581071416       12.6136942632        6.8710284566
  H        -5.0254620954       13.9425751271        7.1226234271
  O        -2.8212446105       16.9847207045        6.0754750320
  H        -3.3675062801       16.8817778516        5.2476997679
  H        -1.8507231695       17.2817478360        5.6667836025
  O         3.3123159903       23.6900685147       18.2102848314
  H         3.1348405121       22.7550497846       18.6740956446
  H         2.9812799736       23.5243819319       17.2190246405
  O        14.6670724709       15.0612374525       17.9347654798
  H        14.9182625339       14.0516636152       17.6108369290
  H        15.1640492177       15.6585510713       17.1773813497
  O        -4.2973481412        6.0531914323       20.0037893776
  H        -4.9211152573        6.4819088819       20.6971369298
  H        -4.1413827544        6.8427170541       19.2992792567
  O         6.4801903204       16.2657076321       20.9010330965
  H         5.4202804294       15.9764652848       20.8644286456
  H         6.6163595923       16.3775519947       21.9005313790
  O        11.3089844460       10.0757414407       18.2199243249
  H        12.1135339419        9.9725176175       18.9796453868
  H        10.8151087915        9.1024788572       18.4521146709
  O         7.4545288138       10.1878360280       15.6749654543
  H         7.0648373193        9.4264355733       15.1002831376
  H         7.0779579219        9.8018855351       16.6356721672
  O         8.1342155704       11.9095931039       -1.9144573751
  H         8.9413390212       12.4381258923       -1.4329606299
  H         7.7397544943       11.3256624953       -1.2090391452
  O        22.0613424011       -2.0546712304        7.0167253753
  H        21.9925585316       -1.0097410564        6.9104360222
  H        23.0042627206       -2.2168577451        7.3887497359
  O        -2.8194458208        6.2042191740       24.0050906796
  H        -2.5058560157        6.9346964360       24.7305195335
  H        -2.8426242054        5.3867391550       24.5704586972
  O        20.2109770830       12.9711758722        2.3579145885
  H        19.2180300010       12.8098325273        2.5177790909
  H        20.4057184441       12.5730301563        1.4097236605
  O        23.0187738338       -2.4505708677       25.5939896818
  H        23.6730329697       -3.0495212682       25.1485231777
  H        23.4203748077       -1.5520468782       25.8629391052
  O        20.7656790878       17.8487254224       25.8166212324
  H        20.9653391196       17.3294540218       26.6441632653
  H        19.9457248702       17.4091167571       25.4594617170
  O         2.2123727243       17.8977444549       21.8503833086
  H         3.0038618364       18.6944189892       21.7883105953
  H         1.6393098892       18.0462697269       20.9447572392
  O        -0.8371962151        3.7911210764        3.4847134937
  H        -0.4374860297        3.3230463658        2.6573357064
  H        -0.1215810516        3.4922447330        4.2513607887
  O        17.2862789803        1.6502529089        4.9064082261
  H        17.3509111401        2.5779118390        5.4146680546
  H        17.1891818459        1.9724989794        3.8480250264
  O        19.5062057587        2.1698963231        9.7829373068
  H        18.7903370195        2.9022546163        9.8055771996
  H        19.5913300600        1.9441556966       10.8060778597
  O        19.3244577569       24.0030281397       17.2473940066
  H        19.3661520284       25.0193943326       17.4228323943
  H        18.2424156521       24.0064761550       17.3654481258
  O        19.4222964199       11.3564965585        7.1498117114
  H        19.6852322150       12.3449935015        6.9773641767
  H        20.3463346891       10.8859389376        7.3669797000
  O        14.1390148014       25.0125144567        5.3230207857
  H        14.3882651685       24.1329897625        4.7837347921
  H        13.5747176691       24.6211359498        6.1098218089
  O        -1.2870826130       20.5835563590       10.8682789658
  H        -2.1723831454       20.4053768181       11.3941431535
  H        -0.9672850551       21.5484951824       11.2177552953
  O        23.1007761898       13.0681773202       20.3276079640
  H        22.1637158222       12.7174525091       19.9965434243
  H        23.1000052052       14.0116997457       19.9299780205
  O        11.0971230639       18.7954794726       24.5158433906
  H        11.6399734965       19.3118806335       25.2832553623
  H        11.7919422914       18.5079367588       23.8193039126
    2703
 i =      110, time =       55.000, E =     -1221.5530254834
  O        12.0872848874       10.1051876626       12.5149764747
  O         9.8401621059       10.5710244792        9.5089499114
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  O        -0.8755265387       -1.4898952346        5.2588504269
  H        -0.2726222708       -1.1336465597        5.9521835971
  H        -0.3123448007       -1.2708419433        4.4721851760
  O        17.1177489825       19.6633324975       13.3037628834
  H        16.1815661494       19.5141464753       12.9022107035
  H        17.7485191145       19.6928115456       12.5157020389
  O         9.9269996947        1.4621386602       -2.3749707670
  H         9.8465821968        0.5914191677       -2.9060373501
  H        10.5831054581        1.9803651107       -2.9237681137
  O         6.1886212088       22.4355489918        7.6432828172
  H         6.3583466361       22.8119017618        8.5948615843
  H         6.6843413001       22.9359273444        6.9362157595
  O         9.5805130443        6.3944698968       17.0400386156
  H         9.3814747579        6.6832776141       16.0683651210
  H        10.0015139669        5.4861986342       16.8616931053
  O         0.5445328480        3.4791908519        9.1208560637
  H         0.1235399312        4.3374172212        9.3628464632
  H         1.4466985936        3.8115825512        8.9044126609
  O        17.0084314434       17.5255855355       24.8861656045
  H        16.0096391545       17.3296744341       24.8061012171
  H        17.1633084920       17.7368786526       25.8599467227
  O        14.3253285908        2.4679371829       24.2554974058
  H        14.8961532069        2.6896232792       23.4776502547
  H        14.8768991862        1.9266930770       24.9024653547
  O        11.6860081777        6.9117683661       20.2740498371
  H        12.5353783486        6.4612969123       20.0353414174
  H        12.0813599050        7.5417514548       20.9969425975
  O        15.7329666334        7.5617464560       16.6366310721
  H        16.5142437170        7.1313020830       16.0766748671
  H        15.0864425604        7.9662231296       15.9686923211
  O         2.4638569572       17.8900222570       26.0865904348
  H         2.6731891566       17.2817096707       26.8517827650
  H         2.3543451611       17.3389186834       25.2546283896
  O         1.2667620971        9.6459242316        4.8743729540
  H         0.6191574256        9.9930897161        4.2643402959
  H         1.4713567703       10.4798176199        5.3941633523
  O         2.6003208508        5.1651342226        8.5997472555
  H         3.0511709919        5.0846981715        7.7044971250
  H         2.1320698892        6.0430329464        8.6344296177
  O        18.7818216658       -0.2980664085        8.8421764947
  H        17.8178353954       -0.3184549691        8.6597990927
  H        18.9952676115        0.6969503084        9.0520181145
  O        19.5884154787        2.2786850410       22.0049825170
  H        20.4019067662        1.6869060240       21.7984116119
  H        19.1421280278        1.9111318225       22.8749312405
  O        14.8128684571       -1.2158077252        4.2101229225
  H        14.5085638107       -2.0868199002        4.5851955598
  H        15.1803818740       -0.6297475966        4.9906972944
  O        21.6989878582       19.4917906926       21.5429616833
  H        21.9246196690       19.3705471416       22.5305514490
  H        21.8272773583       20.4458511809       21.3420418059
  O        17.8567807854        3.9661283806        5.9569092097
  H        18.7288637984        4.3320038037        5.7257702287
  H        17.4274531174        4.8781387577        5.6939936647
  O        21.3760660353        4.6720953292        9.0745666358
  H        21.2865338764        4.9854950057        8.1691585402
  H        21.6099640626        3.6900758372        8.9528605582
  O        10.6892354202       19.5831125070       16.4094401561
  H        11.5567318593       19.3303874727       16.0108364883
  H        10.7398098910       20.6000063882       16.4927237924
  O        -4.3017978511       -2.3800513378       -0.2990566459
  H        -5.1634087958       -2.2310558594        0.2089617700
  H        -4.4123830586       -3.3429976001       -0.5627182302
  O        16.9960313048        3.1407499819       16.7012012685
  H        17.7368911347        3.4779785834       16.0962938042
  H        17.3824831573        2.4359912866       17.3520952698
  O        -1.4100954857       20.0964228356        4.2897923081
  H        -2.3513809714       20.1660428685        4.6278224498
  H        -1.1231594861       21.0400339991        4.4213240018
  O        -0.3514163993        5.6170306198       13.7552319504
  H        -1.2850253903        5.3026100106       14.1169834087
  H        -0.1453381829        4.9323770065       13.0342389882
  O        14.3906420465        6.2549946279        0.5305990967
  H        13.5365199053        6.2610807327        1.0319147158
  H        14.3199370858        7.0315718548       -0.1402326167
  O        19.9645504396        0.3467184812       14.2420143424
  H        20.3601673176        0.7120744471       15.1835301516
  H        19.2250498514       -0.2484176956       14.4667545663
  O         3.2578054391        6.4953513557       25.9552355242
  H         2.5622867413        6.0898878553       25.3423461517
  H         3.2718712555        6.0802201891       26.8626572611
  O        20.6929024136        8.8954943299        5.1121439364
  H        20.9097412919        9.2470358740        6.0630479127
  H        20.0671630688        8.1049019760        5.3303073241
  O        14.0348839986       13.0818499655        0.2604322566
  H        14.6485865202       13.1672809992       -0.5471463805
  H        13.3038011942       12.5149539228       -0.1537867735
  O         7.1102342882       23.6615073604        0.9726780186
  H         6.6730118490       23.3751554185        1.8031917060
  H         8.0588756589       23.3343868249        1.0045179520
  O        14.9330273393       13.1086065575       -2.1587249452
  H        14.3152191638       12.9120715976       -2.9080451994
  H        14.9063378649       14.1222572983       -2.2064505142
  O         1.2936609654       11.7054128099       -1.1125501010
  H         2.1967354838       12.1392316959       -0.9361065795
  H         1.3818515589       11.1603384760       -1.9225264265
  O        -3.6685608204       15.4476986469        3.5184209795
  H        -3.8849641480       16.3618609645        3.1097575222
  H        -4.4649652731       15.1780832440        4.0888813048
  O        12.2719232016       -3.5424495617        8.8956808641
  H        11.3651373225       -3.9245596475        9.1546347440
  H        12.8173885777       -4.3645613480        9.1579131549
  O        -3.0689557675        2.0070226707        7.2831340486
  H        -3.1584904913        1.0304895711        7.4472784047
  H        -2.0721797652        2.2352913107        7.1648518440
  O        -3.9576305535       19.7876981877       12.1581370601
  H        -4.2982943844       18.9110060595       11.9638330237
  H        -4.7671549788       20.3261486885       12.1163865689
  O        16.5068298558       20.3845259480        1.8829406985
  H        16.4257789394       21.3258202637        1.4807035748
  H        17.4355938799       20.2073091514        1.6503523939
  O         1.5971188758       18.7442184820        8.7800531063
  H         2.3943589745       18.0877230178        8.8849297539
  H         1.5738776241       18.9157048187        7.8084548605
  O         7.2689402948       16.9022130562        5.2129107353
  H         7.0920862493       15.9488393100        4.8394615130
  H         8.2294859139       16.8426984269        5.5441896751
  O        11.4790260690       19.7396535568        7.1077934359
  H        11.6725771645       18.9351688990        6.5440979946
  H        10.9570664236       19.4634325528        7.8962877555
  O         2.2522098650       -0.4579278066        8.9169374597
  H         1.4722427267       -0.0049739082        8.3939514191
  H         1.9669817543       -1.4347360857        8.8557218435
  O        -1.7239514755       -0.2249058533       25.1216036555
  H        -1.4702739384       -0.4639663009       26.0466194907
  H        -1.8428140048       -1.0829367142       24.5907476679
  O        13.2985160197       16.5727612613       -1.5364931592
  H        13.9195808269       16.0978339623       -0.8679008979
  H        13.1473882116       17.4166803854       -1.0255211046
  O        15.5102429661       -2.1634391019       -0.5824337278
  H        15.8218465020       -2.3624833808        0.3311904026
  H        14.9387759575       -1.3113758433       -0.5527054172
  O        -1.9735773965       10.1927536488       21.1469981481
  H        -2.0274358379        9.4091878926       20.5696466953
  H        -2.5733790206       10.8371644419       20.6691712378
  O         7.8229623485        7.2437452438       25.6332783624
  H         7.7025953959        7.8297116104       24.8124568371
  H         6.9102991262        6.7742465610       25.6400732906
  O        18.0975532342       21.2148825332        8.9828979744
  H        17.1577369036       21.2581845054        8.7392510943
  H        18.5884902586       22.0481061198        8.9448745784
  O        15.6146432523       21.2234460055        8.4715959884
  H        15.3048238295       21.2563111333        7.5108182479
  H        14.9745531197       20.6014839497        8.9572798555
  O         0.0319413611       23.9836216577        9.1094578848
  H         0.2218800151       23.6880994433       10.0390707172
  H         0.8081588642       23.5358891823        8.5997170585
  O         1.8286663717       20.9266955291       13.2829911204
  H         1.7785122337       20.7353567616       12.2731845158
  H         1.6429745384       20.0289398459       13.6359321017
  O        22.6519516451       -2.7717332239        3.8131980883
  H        23.1988049672       -2.7862570374        4.6435869101
  H        22.4451899765       -3.7586823138        3.6126260217
  O        -4.6176261658       13.3153833254        6.3809418472
  H        -4.0845445779       12.5351223576        6.8122567828
  H        -5.0009713942       13.9691323343        7.0493048982
  O        -2.8484218401       16.9151435845        6.0493447086
  H        -3.4675271868       16.7832519836        5.2260171053
  H        -1.9082560670       17.2110254664        5.7502779925
  O         3.2184388951       23.5989744880       18.1308679147
  H         3.0139951272       22.7378801446       18.6065176525
  H         2.9080492970       23.5315049931       17.2061784458
  O        14.6332835198       14.9718483149       17.9000495061
  H        14.7684607781       14.0339487443       17.6566884837
  H        15.0113928080       15.5589726956       17.1788725661
  O        -4.3579110340        5.9878483267       19.9384624392
  H        -5.0790593918        6.3004534948       20.5468947582
  H        -4.2864091730        6.7183817384       19.2027973307
  O         6.3972666974       16.1886771804       20.8912814065
  H         5.4419148841       16.0020378018       20.7201484399
  H         6.5326275057       16.1913328072       21.9600695967
  O        11.2520735788        9.9847095630       18.1726906418
  H        11.9513085239        9.8555314397       18.8463471882
  H        10.6693008297        9.1986170208       18.4013306830
  O         7.3730504855       10.0807218893       15.6298481000
  H         6.9929467178        9.3512008027       15.0261802251
  H         7.1253429329        9.6874156505       16.5026257391
  O         8.0912701997       11.8076597977       -2.0052993244
  H         8.7254095728       12.3164346716       -1.4977021972
  H         7.5652858718       11.2504464837       -1.3276306795
  O        21.9955699441       -2.1528026147        6.9374283273
  H        22.0669333566       -1.1115523219        6.8501326977
  H        22.8635994223       -2.2951150095        7.3817823237
  O        -2.8554723868        6.1635683600       23.9365369965
  H        -2.5861807989        6.9124951665       24.5640105221
  H        -2.8572937709        5.2572684783       24.4241746964
  O        20.1161241578       12.8867187793        2.2897305494
  H        19.1141955947       12.7361921994        2.4377888754
  H        20.3375697445       12.5781184006        1.3612166460
  O        22.9734220382       -2.5655741215       25.5588293905
  H        23.7867596485       -3.0812899187       25.1924283360
  H        23.3514626268       -1.6429317347       25.6870051703
  O        20.7440109497       17.7682331758       25.7730567333
  H        20.9809074635       17.1462753426       26.5446060215
  H        19.8635251780       17.2290005094       25.5360852129
  O         2.1396685466       17.8308930107       21.7992947078
  H         2.8476563396       18.4636200036       21.5542218532
  H         1.6495068756       17.9413578960       20.9442879095
  O        -0.9021073876        3.7264532891        3.4281920687
  H        -0.4656545938        3.2188135491        2.6001802996
  H        -0.3157332355        3.4534168214        4.1631076277
  O        17.2129361995        1.5656210593        4.8333058123
  H        17.4041498170        2.3713459891        5.4063615748
  H        17.1791107683        1.8513162838        3.9025740344
  O        19.4221194963        2.0599046978        9.7477936175
  H        18.7427508517        2.8349786675        9.7493677714
  H        19.5472456582        1.9031631176       10.7385509770
  O        19.2645946460       23.9472499093       17.2259834078
  H        19.4198747545       24.9252782059       17.3155675851
  H        18.2691920830       23.8050275178       17.3235772123
  O        19.3389624324       11.2800851066        7.0766452834
  H        19.5686407850       12.2698616295        6.9317972116
  H        20.1652343740       10.7832317445        7.3625179426
  O        14.0898180930       24.9498261135        5.2631660500
  H        14.4489146081       24.1231783088        4.8486084149
  H        13.6470924140       24.6555645760        6.0755598422
  O        -1.3544156046       20.4895812312       10.8266973649
  H        -2.2019292214       20.2837216743       11.3379444308
  H        -0.9745987486       21.3737191214       11.2230942554
  O        23.0335785790       12.9511580878       20.2319801378
  H        22.1386225257       12.5677210922       19.9847624793
  H        22.8840195421       13.9166993436       19.8836431973
  O        11.0379035141       18.7127823455       24.4909875683
  H        11.5286246421       19.2910225272       25.1499673973
  H        11.6150910323       18.2898346488       23.7191625672
    2703
 i =      120, time =       60.000, E =     -1221.0807850482
  O        12.0562294673       10.1820662599       12.0625842270
  O         9.8346491400       10.6661148527        9.1222417818
  U        10.8990887108       10.5478914490       10.6267975638
  O         1.8072147696       19.8740162541        0.2608115071
  H         0.9552363027       19.6003101701        0.8465349976
  H         1.5396612164       20.0079597109       -0.7463187524
  O         9.8026355071       12.1182892691       17.7113577319
  H         9.7742771114       12.4039492357       18.7239335309
  H        10.4168078144       11.1569813633       17.7255786402
  O         5.0443938212        2.5380067172       25.0404981100
  H         4.3796108503        1.7396196545       24.7505418774
  H         4.7315564571        3.2872146384       24.3535767403
  O         6.1078574904        0.0635321936        6.8374098396
  H         6.7894516137       -0.3330687826        7.6470021667
  H         6.0893828814       -0.8000802992        6.1353128823
  O         5.6429991699        1.8629058732       13.2565834365
  H         5.7564006975        1.5508352682       12.2311613321
  H         5.1088623658        1.0339771695       13.7464758762
  O        11.5774904594       19.5714579729        2.6953649035
  H        12.5102420586       19.9297036069        2.2919118446
  H        11.0423425572       19.1020868848        1.8873576805
  O        -2.2239340267       -0.6151341379       -0.6866335883
  H        -2.9971921064       -1.1437360361       -0.9590205197
  H        -1.8715542283       -1.1809868714        0.2205206162
  O         3.8487970870       22.5005026426        6.5286997565
  H         3.9303756891       21.8527577462        5.7630039593
  H         4.8518689480       22.7210008414        6.8569799343
  O        -0.3687294785       18.5345586480        9.9605426747
  H         0.3560195721       18.7480104697        9.1946207404
  H        -0.6618016626       19.4810408075       10.3153724662
  O        -1.4608924553       14.5443552212        6.0968928216
  H        -1.8212230605       13.7143653160        6.6539398562
  H        -1.7124639350       15.4137337709        6.6454837623
  O        20.7747910475        1.5199703764       15.7626606183
  H        21.0671534918        2.5579956439       15.4660172495
  H        21.7254258955        1.0402404048       16.0621443157
  O         5.6291232359       20.4089024262       22.4893936399
  H         5.5236673879       20.0299127778       23.4874552100
  H         6.1553127419       21.3657277687       22.6084902532
  O        11.8321221013        8.2061922440       -3.0842562595
  H        11.5230504969        8.7738375525       -3.8751275257
  H        11.4036889634        7.2949276443       -3.2272226046
  O         0.7389330249       17.7886251698       19.1267756562
  H        -0.2459874911       17.8889007739       18.8865016873
  H         1.0559368848       16.8959081999       18.6104972953
  O        14.8016541761       -1.3882819937       16.0680374316
  H        15.0747481582       -0.8477056808       15.1965149681
  H        15.0603632714       -0.7639229210       16.9294551711
  O        22.4167226321        8.9269101315       24.5024415557
  H        22.9816546906        8.3667811017       23.8174433942
  H        22.4021186732        8.5255437474       25.4047453778
  O        -3.4573574230       12.3475548495       14.1482534475
  H        -3.4112071476       13.3066443639       14.7143647798
  H        -4.2230305760       12.4484381306       13.5597724562
  O        10.0194698771        6.1555177067       24.6506199148
  H         9.0590039397        6.6620102068       24.7326864405
  H        10.2615432391        6.1493035457       23.6220766701
  O        22.1732802478       20.2645543851        8.8244258738
  H        21.8303301253       19.2651656258        9.1254752465
  H        22.2599684339       20.2870155928        7.7853270321
  O        10.5753718489        8.0854630241       10.7056179163
  H        10.4016366795        8.2181178686        9.3751047873
  H        11.5182448158        6.8904732898       10.7933040056
  O        12.3848453018        0.7481860487       19.8880576037
  H        13.4158015121        1.0658867521       20.0251090379
  H        11.9206629206        1.6783259508       19.5724681376
  O        12.6274105953       18.9693988162       -0.4032795592
  H        11.6694879483       18.8361500781        0.0235537664
  H        13.1340962229       19.7071469657        0.2190031082
  O         2.4509267883        8.7315243916       14.5168451634
  H         2.2358046285        7.7243112259       14.1500773932
  H         2.3463672259        8.8300937146       15.6234948362
  O        12.1436247449       11.7353332688       -1.1195871922
  H        11.8491807709       10.7607147448       -0.8148608240
  H        12.2143015588       11.7775081238       -2.1356409610
  O        12.6520337835        1.5631035490        2.6648707437
  H        13.3017044315        1.7590555964        1.9032491033
  H        12.6792218490        0.4887944898        2.7147278241
  O        16.2133893465        7.0089942136        8.4605081570
  H        16.6936996119        7.0779448237        9.3490068754
  H        16.2116932113        5.9785887614        8.2789685294
  O         7.5447296475       13.2104164067        6.6418695421
  H         8.0341534991       13.3707904804        5.7329989494
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  H         2.5496906291        6.1281794845       24.9104257909
  H         3.1127941560        6.1313852498       26.4515942608
  O        20.6432086187        8.9537958586        4.6899231642
  H        20.9025531857        9.2946268250        5.6037682343
  H        20.0222697707        8.1663157430        4.9948226764
  O        14.0088731840       13.1002272124       -0.1719175090
  H        14.6193296903       13.0238224825       -1.0232436352
  H        13.1986351135       12.4579384438       -0.5509027064
  O         7.1044352662       23.7323164049        0.5113309858
  H         6.5580989565       23.5002621919        1.3907495214
  H         8.0972301404       23.3640292132        0.6665497943
  O        14.9327410282       13.1984969967       -2.6047508317
  H        14.2417087171       12.8982913032       -3.3522304176
  H        14.8563319301       14.2061646743       -2.5534832803
  O         1.2947625187       11.7523224076       -1.5557506177
  H         2.2786697501       12.0910944341       -1.3442039219
  H         1.3090374362       11.1960671648       -2.4709986894
  O        -3.7421853656       15.5258975129        3.0728026345
  H        -3.9267536531       16.4515043638        2.7091995271
  H        -4.4488293077       15.2948102587        3.7674027020
  O        12.2301089732       -3.4982489479        8.4608877142
  H        11.3491884071       -3.8626211677        8.7727307706
  H        12.8231590621       -4.2837052190        8.7230893255
  O        -3.1228463264        2.0857342883        6.8259181570
  H        -3.1515024201        0.9959051237        6.9646249913
  H        -2.0531580435        2.2876017640        6.8008182974
  O        -3.9618697301       19.8557219245       11.7047976487
  H        -4.2595283345       18.8584530480       11.4596698987
  H        -4.8468134599       20.4679599637       11.7547072249
  O        16.5076996434       20.4549474579        1.4654471575
  H        16.3338779820       21.4284516009        1.1032194231
  H        17.5326321707       20.2633705408        1.0999896920
  O         1.5446176107       18.7745720138        8.3507423941
  H         2.3934556453       18.2157114225        8.5843647649
  H         1.5226956656       18.9159468062        7.2825311643
  O         7.3106829990       16.9209277945        4.7644427277
  H         7.1525838297       15.9080531366        4.4362316692
  H         8.3482316127       16.9716141780        5.0937402619
  O        11.4576964343       19.8288122481        6.6668901632
  H        11.6420614035       18.9843592377        6.0110266365
  H        10.9956742689       19.4715266843        7.5587043111
  O         2.2923177421       -0.4147747369        8.4923532670
  H         1.4570191965        0.0603746694        8.0802658420
  H         1.9644599178       -1.4214283286        8.3665182636
  O        -1.7438881320       -0.1380398699       24.6486687683
  H        -1.4072027624       -0.4146189745       25.5931948950
  H        -1.8123385691       -1.0562814667       24.0777835959
  O        13.3114086899       16.6580564568       -1.9697426678
  H        13.8235641919       16.1781911338       -1.2440398296
  H        12.9883570391       17.5221964342       -1.4496509190
  O        15.4839199082       -2.1088897883       -1.0425221912
  H        15.7862079817       -2.3640509978       -0.0458159757
  H        14.9840081597       -1.1854650480       -0.9768896255
  O        -1.9719861561       10.2713375225       20.6972465734
  H        -2.0958078676        9.3623278729       20.0757893765
  H        -2.6318891897       10.9881587712       20.2289851506
  O         7.8106021524        7.3009988805       25.1678982250
  H         7.6300658174        7.9056473515       24.3638889304
  H         6.8901641423        6.7444003575       25.3053167792
  O        18.0739251499       21.2838926183        8.5560122990
  H        16.9739133705       21.3904877477        8.3354881074
  H        18.5434081380       22.2716532999        8.5351253291
  O        15.5898563591       21.2984206580        8.0301606236
  H        15.2777241485       21.3226562672        6.9915645904
  H        14.8660456109       20.6849974918        8.5565522040
  O         0.0556367323       24.0333351208        8.6539953221
  H         0.2053667371       23.5820309126        9.5728485553
  H         0.8583907512       23.8623901085        8.0744189006
  O         1.7870791164       20.9908455758       12.8229656263
  H         1.7727867902       20.7835095311       11.7874915420
  H         1.4704499403       20.0290543640       13.2058732972
  O        22.6595454111       -2.6758617338        3.3849762663
  H        23.0648326228       -2.6651902472        4.3314654115
  H        22.3558221879       -3.6073408485        3.1917717705
  O        -4.6580879568       13.3680646032        5.9530657179
  H        -4.0638093509       12.7562528260        6.4405523917
  H        -4.9300630604       14.0874665382        6.6046140468
  O        -2.8421334104       17.0014914292        5.6570669161
  H        -3.3668135911       16.8795598032        4.8157285172
  H        -1.8417262397       17.2873476361        5.3025580539
  O         3.1804000608       23.6823140104       17.6814194854
  H         2.8924149798       22.8093885724       18.1988327186
  H         2.7889781402       23.5597870774       16.7000885738
  O        14.6390046069       15.0455383179       17.5043387518
  H        14.7740070125       14.0010870037       17.1720010121
  H        15.0410580592       15.6517204428       16.6925634260
  O        -4.3666479294        6.0733779465       19.5017412137
  H        -5.2208659922        6.3087771197       20.0249702668
  H        -4.3839575243        6.8590560579       18.7463855484
  O         6.3853418057       16.2775677971       20.5009814669
  H         5.2931786248       16.1494320524       20.3421914769
  H         6.4636332604       16.1936078723       21.5371277412
  O        11.2449989845       10.0711094174       17.7296353536
  H        12.0403941820        9.9812608944       18.5081548651
  H        10.4826534070        9.3085698073       17.9863438667
  O         7.3505600645       10.1314233755       15.1998385825
  H         6.9147524488        9.4554925139       14.5534295232
  H         7.0793742524        9.7204869721       16.1972346225
  O         8.0911360979       11.8590020034       -2.4804450963
  H         8.7007214003       12.4522334401       -1.8006016104
  H         7.5308564585       11.3656848459       -1.8241319353
  O        21.9882681245       -2.0863081790        6.4853779389
  H        22.1047072626       -1.0483008680        6.3553219374
  H        22.8146168550       -2.3351985294        7.0507486240
  O        -2.8483200692        6.2743854153       23.4777606020
  H        -2.5776056795        7.0835880059       24.1524243155
  H        -2.7729087267        5.3897793981       23.9242220577
  O        20.0745809532       12.9655340429        1.8617566618
  H        19.0527232895       12.7942658134        1.8576687318
  H        20.2200918192       12.7110344553        0.8451201573
  O        22.9848015452       -2.5165801644       25.1421469082
  H        23.8366548109       -2.9679325254       24.9193286485
  H        23.3384690026       -1.5580211852       25.1773927509
  O        20.7584342119       17.8364745787       25.3570387916
  H        21.1824993033       17.2472500736       26.0543410483
  H        19.9440564975       17.2817951874       25.1595681239
  O         2.1161054640       17.9192584661       21.3733247846
  H         2.9608383982       18.5675862709       21.0261065317
  H         1.5379743603       17.8805700676       20.4407701230
  O        -0.9232863142        3.8175286067        2.9816211398
  H        -0.4850121147        3.2526598859        2.2282473398
  H        -0.3296140154        3.4911630130        3.8494998528
  O        17.1980007468        1.6309941594        4.4075301039
  H        17.5363568006        2.4853678562        4.9546097237
  H        17.1481788505        2.0297773084        3.3590702542
  O        19.3881303044        2.1088761133        9.3298501902
  H        18.7498211099        2.9352529867        9.3442871639
  H        19.5042991434        1.9648802724       10.3673320405
  O        19.2834712919       24.0392072304       16.8266300153
  H        19.4765108175       25.0507297187       16.8573355111
  H        18.2116010223       23.9232887978       16.8907260561
  O        19.2993537582       11.3691626182        6.6304263029
  H        19.5698580236       12.3615904172        6.4228132234
  H        20.1790012447       10.8645060178        6.9485255557
  O        14.0987924539       25.0591176732        4.8276400130
  H        14.5851357772       24.1519959953        4.4927857946
  H        13.6870317071       24.8242863638        5.7599515764
  O        -1.3754311175       20.5710243393       10.4097293489
  H        -2.2512760652       20.3728088314       10.9521919474
  H        -0.9974981110       21.4377109760       10.9326783731
  O        23.0192512147       13.0011373603       19.7605043753
  H        22.0771368411       12.5486297184       19.5976515892
  H        22.8463446852       13.9790243960       19.4966699232
  O        11.0123199392       18.7786838667       24.0812275994
  H        11.7295368816       19.4467845127       24.5937008473
  H        11.6095157796       18.3053405111       23.4214150825
    2703
 i =      130, time =       65.000, E =     -1376.1612024003
  O        11.8566368764       10.1144465766       10.4271249620
  O         9.6699207140       10.6125998230        7.5672648510
  U        10.7204942230       10.4639950795        9.0160328421
  O         1.6067441142       19.7981393963       -1.3451732940
  H         0.8333549304       19.4644274959       -0.7816939411
  H         1.2944763542       19.9049565004       -2.2669473439
  O         9.6566964255       12.0060338372       16.1316884568
  H         9.4798714389       12.2301076102       17.0948968117
  H        10.2111679330       11.2063696421       16.0694079640
  O         4.8593937448        2.4326906212       23.4735826674
  H         4.2314412223        1.6947598946       23.2092874826
  H         4.6712403965        3.2113530738       22.8688371261
  O         5.9136704022       -0.0178381576        5.2520203243
  H         6.6120487520       -0.2739152239        5.8668646033
  H         5.9556105344       -0.7907523938        4.6197332386
  O         5.5048412792        1.8062557246       11.6757183121
  H         5.5508571196        1.5049866395       10.7111094319
  H         5.0257049349        1.0515052689       12.0851691778
  O        11.4034502757       19.5012012969        1.0567849364
  H        12.2990169869       19.8002250849        0.7353142086
  H        10.8202158906       19.0154312299        0.3542560544
  O        -2.3575441123       -0.6816147081       -2.2791130624
  H        -3.1442152778       -1.2850229850       -2.7027413658
  H        -2.1905310131       -1.1028541159       -1.4217965420
  O         3.7048011854       22.4254598938        4.9341364468
  H         3.7860232903       21.6642300292        4.2120273148
  H         4.6510799020       22.4632384027        5.3070088628
  O        -0.5160800686       18.4438166528        8.3405903137
  H         0.1859736298       18.6367385179        7.6279495990
  H        -0.9343977274       19.3920872569        8.6378869833
  O        -1.6214186883       14.4659844178        4.4734570492
  H        -1.8468959465       13.6562633611        4.9672070162
  H        -1.8496084431       15.3114769786        4.9039880407
  O        20.6050665658        1.4721545694       14.1579605203
  H        20.7826159845        2.4086309612       13.8580645617
  H        21.4038129405        1.0288540583       14.5215135368
  O         5.4177481358       20.3445527452       20.8304983213
  H         5.2705351844       19.9908610879       21.7461825745
  H         5.9078975380       21.1813489366       20.9442294851
  O        11.6841770272        8.1112362511       -4.7288494200
  H        11.3439190416        8.6346036452       -5.5015070714
  H        11.1644263708        7.2833013676       -4.9665676709
  O         0.5452891839       17.7182186888       17.5165300895
  H        -0.4701075719       17.7670553099       17.2329796258
  H         0.9488313524       16.9002747509       17.0640633887
  O        14.6151509800       -1.4346678699       14.4331769135
  H        14.8817272806       -0.9872098917       13.5720200745
  H        14.8646196590       -0.7965072395       15.1492131907
  O        22.2338759791        8.8504982684       22.8605614015
  H        22.6750600378        8.1645426522       22.2525187555
  H        22.1260891227        8.4370012012       23.7946649145
  O        -3.6262371089       12.2676706464       12.5469198710
  H        -3.5784724001       13.0665898416       13.1164207516
  H        -4.4687645263       12.3492302209       11.9117856488
  O         9.8259126007        6.0617455312       23.0685886159
  H         8.9528617395        6.5067448532       23.2592009799
  H        10.0868228115        6.0025423934       22.1272823771
  O        22.0105858487       20.1851542200        7.2094583659
  H        21.6266126994       19.2624722854        7.4293361068
  H        22.0782555869       20.3032912954        6.2434541364
  O        10.4252619865        7.9738920112        9.2341618840
  H         9.9823653257        8.1523721265        6.7996551090
  H        11.7965114323        6.5965337219        9.2218587829
  O        12.2204229004        0.6868969032       18.2703446778
  H        13.1468524047        0.9733448672       18.5336229305
  H        11.6407896869        1.4948471656       18.0557435657
  O        12.4687151850       18.8802166876       -2.0227295839
  H        11.5412644412       18.7258847664       -1.6526283501
  H        12.9328278432       19.5262317149       -1.4370667681
  O         2.2514853722        8.6735847855       12.9269454768
  H         2.0728609703        7.6616086937       12.7535752966
  H         2.1968154628        8.7753049268       13.9155944308
  O        11.9717407732       11.6643457966       -2.7553040394
  H        11.7378905069       10.7080779437       -2.4287669183
  H        11.9114156493       11.5139365600       -3.7537907271
  O        12.5139830169        1.5009766283        1.0428563404
  H        13.2190745859        1.6023724330        0.2691602253
  H        12.4251886222        0.4902847833        1.0674250506
  O        16.0507301495        6.9236153514        6.8721677217
  H        16.5043276190        6.9070266826        7.8230796592
  H        15.9659818946        5.9462624424        6.5975967645
  O         7.3763619037       13.1288113820        5.0350973936
  H         7.6965360742       13.2588307048        4.1033556687
  H         8.0015196679       13.6243456568        5.6049258036
  O         7.9379832584        3.5663854406       -3.4580470144
  H         8.6997209712        2.9993773330       -3.7242430325
  H         7.9529934425        3.8187364436       -2.4652815336
  O        19.6322605780        8.4005993159        0.2481595410
  H        19.8457507977        8.8845101971        1.0875287238
  H        19.6150469751        7.4126813432        0.4243917844
  O        19.0641672850       19.7633903684       -3.8600319394
  H        20.0744061405       19.7704699151       -3.7741852991
  H        18.8636858442       20.1987908308       -4.7769796247
  O        22.6628472206       22.1297774621        2.8737895297
  H        23.6362037410       22.3779671228        2.7271982157
  H        22.3935182920       22.9832104761        3.3282521004
  O        -0.0395728810       12.5533533856        9.7501360533
  H         0.1825789802       13.3331703418       10.3349448968
  H        -0.1327139928       12.9756812005        8.8535898267
  O        11.8636535851        4.1343935399        1.3540006736
  H        12.1633233307        3.1716200535        1.1961996445
  H        11.9558388663        4.2585295045        2.3486759833
  O         8.7402819730       15.8407080397       15.4814378858
  H         8.9620589991       15.8715863449       16.4588027308
  H         8.6301807934       16.8258490171       15.3323269529
  O         4.1371576874        4.2974258084       21.5369907864
  H         4.6398115124        5.1465957269       21.2690873222
  H         3.2579384714        4.4761162034       21.1009329572
  O        10.5154754350       21.2849689864        2.8329373276
  H        10.9196311787       20.6142627540        2.1569023486
  H        10.8894047076       20.9682155030        3.7149420718
  O        12.4704002460        9.5931511508        7.0986991221
  H        12.8761802452       10.3272604316        7.3920149510
  H        13.0253297533        8.9386148779        7.1814815873
  O         5.7293644758        5.3721629742       -2.2254329601
  H         5.2600403938        6.2260960317       -2.1655101525
  H         5.5327925818        5.0175098000       -3.1241702455
  O         2.8199870918        3.0564281998       14.1562800077
  H         2.5720651902        4.0001869602       14.1456463838
  H         3.3142919496        2.9607617836       15.0471620087
  O        18.4844111102        8.1123890082       -1.8235277522
  H        19.0496947971        8.2149323937       -0.9966807806
  H        19.0194858107        8.6268686119       -2.5340817139
  O         7.6229686606        4.8303458504        2.7337343557
  H         8.4418184937        4.8032371152        2.1574471465
  H         6.9422839158        4.1288381348        2.3546800982
  O        16.3080961862       22.4986949784       -1.5598601695
  H        17.0661393527       22.8621021688       -2.1677287482
  H        15.5695528910       22.6946459684       -2.1978800466
  O        -2.4891234717        7.8822161211       23.6372464775
  H        -2.9142764048        8.7853917485       23.8093183557
  H        -2.7436889874        7.2854809836       24.3584853137
  O        -3.6787676673       23.1879584072        1.1523494620
  H        -3.1308258491       22.5177411907        0.6596414581
  H        -3.1257666421       23.5001989236        1.9255963166
  O        13.4003666343       18.7218266621       18.8035174205
  H        12.9448465850       18.9124288827       17.9161436452
  H        13.5156014532       19.6382054585       19.2341812899
  O         0.0915012699        0.2067846811        5.4024311447
  H        -0.6235573504       -0.0923584759        6.0720696664
  H        -0.2312331183        1.1175135790        5.1668753422
  O         3.3481352971       15.4872899117       11.4381448059
  H         3.7081279425       14.7462035616       10.8424479339
  H         3.8202911603       15.6158745417       12.2860232746
  O         3.8539310428        1.0908386348        5.7418817454
  H         4.6405033588        0.5930287918        5.3759033914
  H         3.3265823957        0.3503210492        6.2379638454
  O        12.3029040282       -1.0341707697        0.9108193536
  H        13.1348315371       -1.2829244407        1.4257350567
  H        11.7181475745       -1.7541152000        1.1523969093
  O        19.4607543365       13.2755029236        8.5365869614
  H        19.0923505716       12.3527867717        8.8177939655
  H        20.3579737380       13.1541271504        8.7340524631
  O        -4.9354193207       18.9347945653       -1.5567442447
  H        -5.2518380199       18.0482139890       -1.8757289986
  H        -5.7295452939       19.3975617932       -1.2444118352
  O         4.3063766324        9.3411433755       11.6067169490
  H         4.4134915431       10.2388641997       11.8761014044
  H         3.4797141806        9.0269484394       12.0469530831
  O        14.2434587494       17.2818095096        2.6550549158
  H        14.5011479095       17.8889514156        3.4532132306
  H        14.7121798662       17.6800583943        1.8414041057
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  H        22.6949824924       -2.7461989880        2.7697316751
  H        22.1071425951       -3.6542040071        1.5931618581
  O        -4.8597068502       13.2723319866        4.3433711931
  H        -4.2044973180       12.7461716515        4.9524715683
  H        -5.1000004677       14.0384024610        4.9507446765
  O        -2.9948547285       16.9350215524        4.0865860296
  H        -3.4372382581       16.8301215955        3.1592591367
  H        -2.0655862148       17.1741992093        3.6826065788
  O         2.9657387621       23.6101338329       16.0478110652
  H         2.6873387184       22.8079807512       16.5845426567
  H         2.5612072910       23.3877019308       15.1793742310
  O        14.4842413331       14.9513107876       15.9133195053
  H        14.6459114755       14.0639046573       15.5552297249
  H        14.9046769045       15.4900888391       15.1875769243
  O        -4.5522907497        6.0099137649       17.8897184255
  H        -5.4411477192        6.1196626140       18.3091614611
  H        -4.5328769450        6.8038388293       17.2274166988
  O         6.1918536136       16.2133111604       18.9144923454
  H         5.2020615403       16.1449882603       18.9458526044
  H         6.3097702039       16.1252628520       19.9565147547
  O        11.0768022939       10.0129399460       16.1146392674
  H        11.7618541942        9.9975368183       16.8242844806
  H        10.4359397996        9.2908678490       16.3928503018
  O         7.1652493083       10.0236355122       13.6082189174
  H         6.6547012571        9.4087279481       12.9776929958
  H         6.8215386551        9.6691223853       14.4660278419
  O         7.9406992660       11.7707760619       -4.1185570342
  H         8.4123911747       12.3050443860       -3.4936769140
  H         7.3089709599       11.2760060779       -3.4991423240
  O        21.8261838945       -2.1774767138        4.8608910543
  H        21.9069951147       -1.1378302687        4.6982399851
  H        22.4952761505       -2.5316951922        5.4973991723
  O        -3.0087597489        6.2424474328       21.8367813658
  H        -2.7785811404        6.9330816719       22.5236702366
  H        -2.8201090104        5.3619303400       22.3321629929
  O        19.8618134636       12.8886765585        0.2468131862
  H        18.8583354205       12.7383119652        0.1713064046
  H        19.9633354423       12.7173453499       -0.7326381110
  O        22.8334892634       -2.6067186415       23.5478364544
  H        23.7074667726       -3.1473939760       23.4714328086
  H        23.0895839817       -1.6417351830       23.5231912486
  O        20.6089524191       17.7510984602       23.7651998491
  H        21.2657704892       17.2863631443       24.4045185194
  H        19.7854929756       17.1282278641       23.5526289448
  O         1.9340470374       17.8606384900       19.7446101481
  H         2.6841143405       18.4549282234       19.5191657834
  H         1.3600827901       17.6627378335       18.9566140362
  O        -1.1007824510        3.7475778201        1.3755804908
  H        -0.6837806379        3.0972070340        0.6460566255
  H        -0.5911975015        3.4553914593        2.1522070267
  O        17.0320853777        1.5633550722        2.7983058619
  H        17.4306531428        2.3808748668        3.2153518604
  H        16.8756102258        1.9416565051        1.9086988408
  O        19.1913902873        2.0072487177        7.7387545029
  H        18.5882440208        2.8332289893        7.7540216103
  H        19.2099517112        1.8051762932        8.7325220991
  O        19.1459177207       23.9705088391       15.2489181751
  H        19.3062155298       24.9480729147       15.2472681996
  H        18.1210257777       24.0728000452       15.2418501401
  O        19.1034045688       11.3106927873        5.0103890782
  H        19.4101664541       12.2452337426        4.6896204228
  H        19.9770041289       10.8934610636        5.2569789316
  O        13.9557355393       25.0082112932        3.2251482275
  H        14.3779384036       24.1616269456        2.9800012860
  H        13.5825884395       24.8699846789        4.1073557351
  O        -1.5725028318       20.5206790792        8.8331663585
  H        -2.4364056605       20.3345230230        9.3114312944
  H        -1.2431373857       21.3460398589        9.3607415274
  O        22.8348716584       12.8957498993       18.1185408488
  H        21.9271142594       12.4959124868       18.0067345243
  H        22.7219294305       13.8997878456       17.9139983640
  O        10.8329209422       18.7037647803       22.5011238546
  H        11.5918766763       19.2590382727       22.8018204457
  H        11.4902898531       18.1083671706       21.9175766644
    2703
 i =      140, time =       70.000, E =     -1375.9525151660
  O        11.7980476846       10.1480890839       10.4621873896
  O         9.6308372177       10.6598092720        7.6696573506
  U        10.6783060277       10.4744353260        9.0783263171
  O         1.5550790669       19.8158337502       -1.2778087415
  H         0.7156960987       19.4814860256       -0.7025281477
  H         1.0966866971       19.8949765551       -2.2267236006
  O         9.6265357614       12.0184926262       16.2080308490
  H         9.3831517821       12.1089771937       17.2215041469
  H        10.3134461504       11.1184124641       16.1507793644
  O         4.8163643308        2.4320598074       23.5809613632
  H         4.1200937067        1.6438688651       23.2895324287
  H         4.5822453663        3.2818522435       22.9694558693
  O         5.8490366391        0.0064932492        5.3273798651
  H         6.7766099923       -0.2388449760        5.8996348680
  H         5.9791499500       -0.8451243269        4.6270270353
  O         5.4986647423        1.8604419099       11.7714607174
  H         5.6393951965        1.5957547328       10.7413633470
  H         4.9494747379        1.0113066238       12.1835895245
  O        11.3580801677       19.5289516498        1.1182648607
  H        12.2857536581       19.7364595646        0.5824407009
  H        10.8076578200       19.0766728751        0.3153647879
  O        -2.3713706601       -0.6479446776       -2.2233866991
  H        -3.0355695766       -1.2461323301       -2.6035606003
  H        -2.3026818930       -1.1002463454       -1.1934945492
  O         3.6857538958       22.4347140496        5.0045082873
  H         3.7535827363       21.6593249017        4.3684526269
  H         4.6753370930       22.3481816365        5.4197486641
  O        -0.5335373024       18.4425825140        8.3982507564
  H         0.1852475325       18.6191358299        7.5849293749
  H        -1.0617843355       19.3488873679        8.5190124534
  O        -1.6318017254       14.4820989532        4.4994643338
  H        -1.8303601967       13.6288820254        5.1213384562
  H        -1.9941003331       15.3754914471        4.9572435487
  O        20.5467269816        1.5176929404       14.2336717110
  H        20.7799707018        2.5284172349       13.9276309853
  H        21.4395709543        1.1644355446       14.7352038804
  O         5.3467442968       20.3672590116       20.8329694949
  H         5.1049678336       20.0001871191       21.8072725664
  H         5.8901972528       21.3053340276       21.0114211986
  O        11.6598901260        8.1084973490       -4.7070865728
  H        11.3967541368        8.7385064563       -5.4742853257
  H        11.1367015137        7.2840163237       -4.9680992656
  O         0.4748368548       17.7436262146       17.5783168628
  H        -0.5095365023       17.7452433457       17.2974537361
  H         1.0284400528       16.9110479427       17.1582778424
  O        14.5684385293       -1.3913206047       14.4558931951
  H        14.8226320715       -0.9693874261       13.5150469031
  H        14.8465817703       -0.5898474255       15.1593646026
  O        22.1816751337        8.8709106307       22.8920676311
  H        22.5486383963        8.0571772471       22.3338573933
  H        22.0208372373        8.4517271171       23.7669425367
  O        -3.6675786899       12.2829320688       12.5864650906
  H        -3.6872117044       13.1417686749       13.3147564161
  H        -4.4638602004       12.3728041266       12.0460750623
  O         9.7837180622        6.0525940782       23.1727377007
  H         8.8412963894        6.5556023454       23.3679756413
  H         9.9392480593        6.0422104775       22.1359553836
  O        21.9878198183       20.2216062795        7.2700441278
  H        21.5157865285       19.2687054482        7.4523649011
  H        22.0320993342       20.3460924471        6.2294863929
  O        10.4289970484        7.9624175685        9.4206681578
  H         9.6803396082        8.5354328985        6.6139374083
  H        11.2949235464        7.0168473982        9.3013290499
  O        12.1762339569        0.7021389708       18.3170129488
  H        13.1419994716        1.0053565655       18.6904460166
  H        11.5144586300        1.5594710313       18.2662754483
  O        12.4397979294       18.8756798395       -1.9940767011
  H        11.4921622926       18.7289242712       -1.5827812007
  H        12.9094210020       19.4942928038       -1.2293847321
  O         2.2078775268        8.7251749867       12.9997100130
  H         1.9968936317        7.6878197441       12.9382522389
  H         2.2294988431        8.7612265779       14.1210776131
  O        11.9267933160       11.6842050090       -2.7263574006
  H        11.7730006012       10.7032512093       -2.2913391228
  H        11.7538985845       11.4245330688       -3.6923117034
  O        12.5177855119        1.5406169185        1.0819901057
  H        13.2008970485        1.6445239134        0.3308634910
  H        12.2662525837        0.4894772520        1.0836518979
  O        16.0264397434        6.9326864130        6.9519169720
  H        16.3520915767        6.7801160282        7.9151067267
  H        15.8934803589        5.9558220290        6.5756834658
  O         7.3234069869       13.1419588329        5.0891194483
  H         7.6231998525       13.2556945280        4.0988478876
  H         8.0767716860       13.7256555010        5.6668255332
  O         7.9286473463        3.5638125404       -3.3974196220
  H         8.7087777748        2.9117622909       -3.6094203045
  H         7.8597520008        3.7471322056       -2.3623284100
  O        19.6268240243        8.4098778656        0.2786135034
  H        19.7977250754        8.9435597770        1.1607850777
  H        19.6385899899        7.3963343434        0.5261487917
  O        19.0268167876       19.7422087555       -3.8272708858
  H        20.0301765170       19.8838595743       -3.7560047398
  H        18.8576005458       20.1856217357       -4.7101159285
  O        22.6302486868       22.1445914762        2.9427495985
  H        23.5572657636       22.4042411594        2.7140907434
  H        22.3463231608       23.0569786037        3.4742427331
  O        -0.0813225242       12.5649207149        9.8283067641
  H         0.1433280542       13.3630777668       10.4878563888
  H        -0.2860953106       13.1166043682        8.8985702153
  O        11.8110167322        4.1530383880        1.4527407092
  H        12.1758470500        3.2022248545        1.1938633234
  H        11.8690993446        4.1389136613        2.5323485162
  O         8.7144881349       15.8459058355       15.5729505330
  H         8.8715365505       15.7652513039       16.6393082061
  H         8.6894853144       16.9059480032       15.2590622638
  O         4.1092590867        4.2900725815       21.5955098204
  H         4.6424401183        5.1853941419       21.3484877496
  H         3.1488713926        4.4897573877       21.1447074602
  O        10.4384269067       21.2949799265        2.8813935918
  H        10.9951986003       20.6656822001        2.2383738791
  H        10.8074462394       21.0003456468        3.8175341933
  O        12.3974813679        9.6172978286        7.1200118612
  H        12.6623260986       10.6617198247        7.7218044572
  H        13.1133727788        8.7367278823        6.9608876655
  O         5.7022307966        5.4025731342       -2.1299259710
  H         5.1881045879        6.3666025944       -2.0314898286
  H         5.5229542766        5.0600440464       -3.0890682568
  O         2.7767069233        3.0865471428       14.2279209212
  H         2.5243369247        4.1824085570       14.2424770208
  H         3.3187694798        2.9278374775       15.0596928044
  O        18.4101191672        8.1270841031       -1.7634804707
  H        19.0759686626        8.2684303769       -0.8787063705
  H        18.9574938732        8.6527163801       -2.5266761913
  O         7.5690318332        4.8682784969        2.7833284373
  H         8.3486894109        4.9227235035        1.9922986991
  H         6.9477743306        4.1745282656        2.3271875130
  O        16.2584818297       22.5481683695       -1.5104830628
  H        17.0152303403       22.8897587171       -2.1101556108
  H        15.3774797780       22.6346388908       -2.1532271335
  O        -2.5530366123        7.8922620660       23.7183566507
  H        -2.9911010849        8.8415804468       24.0224685047
  H        -2.8083084067        7.2399718246       24.5183927751
  O        -3.7114964573       23.2079126571        1.1787201529
  H        -3.0006018953       22.6040782193        0.6702495944
  H        -3.1711758691       23.5353749629        2.0460737069
  O        13.3579935828       18.7069328534       18.8607761404
  H        12.8056152214       18.9524493048       17.9804927353
  H        13.4868666963       19.6605558148       19.2708154764
  O         0.0599093184        0.2202847919        5.4860795093
  H        -0.6864000457       -0.2090876201        6.1096137718
  H        -0.2552621204        1.2359433226        5.2017283134
  O         3.2964823781       15.4595021587       11.4693097957
  H         3.7594684458       14.7981848362       10.8704565128
  H         3.8922445689       15.7014003707       12.3232560862
  O         3.7849229968        1.1094868418        5.8165071918
  H         4.7247831556        0.5838349716        5.4918027419
  H         3.2730176160        0.4036337412        6.3706467842
  O        12.2995141039       -0.9934650104        0.9541115327
  H        13.2069262186       -1.3565758188        1.3609720490
  H        11.6295902764       -1.8751745932        1.2717861241
  O        19.4380738607       13.3050593518        8.5722721911
  H        18.8561033624       12.4164152802        8.7626160426
  H        20.5622289894       13.1522428925        8.6361410356
  O        -5.0247677735       18.9564632227       -1.5016664323
  H        -5.4032575728       18.0772566272       -1.8864367500
  H        -5.8979741435       19.3203250646       -0.9794062960
  O         4.2578650646        9.3931539440       11.6575240780
  H         4.3696842830       10.4511328500       12.0308154647
  H         3.4166496131        8.9976775014       12.2708813192
  O        14.1848681180       17.2974261349        2.6990375462
  H        14.3576411750       18.0247036774        3.4321634132
  H        14.7428853519       17.7638665896        1.9103097693
  O        14.7595205153       20.3339982045       24.2639672299
  H        15.1227871036       20.2357776825       23.2935787342
  H        15.4285736959       19.9125260433       24.9553860054
  O        11.0024164457       21.5895359588       18.9462799338
  H        11.3355920548       20.8075764882       18.3364481685
  H        11.1938855015       22.4740852419       18.4517022073
  O        17.7583932337       14.0874417273       18.2830872784
  H        18.6546728946       13.9973179094       18.8024076777
  H        18.0739054603       14.4903066878       17.2984771186
  O        14.4191728476       24.2962038282       22.1539442527
  H        13.9541809775       25.0714475983       21.5938226983
  H        13.7071441269       23.5019813850       22.3107812034
  O        -0.7187062108        5.3851850028        8.6100734223
  H        -1.8009280608        5.0517642680        8.4041495057
  H        -0.7305202391        6.4140507608        8.6595559912
  O        19.7803503086       20.6595981630       13.7063241478
  H        20.0992591715       21.6621684294       13.4400297718
  H        20.3338550451       20.5109328836       14.6041584075
  O        15.7665951622       -0.8386447622       19.9871566151
  H        16.6966672543       -1.1534374690       19.5847981801
  H        15.9008428948       -0.8421185180       21.0650834257
  O        15.7919046716       -3.0647201747        5.1350664022
  H        15.1947616293       -3.7105022892        4.5949966740
  H        16.3226315571       -2.3282395868        4.5837560576
  O         8.6831982769       20.7495144117       12.2065201728
  H         8.6147479927       21.7936606577       12.0606861434
  H         7.9032559684       20.6589185547       12.8983052565
  O        18.7018943252        4.4127860807       13.3195050178
  H        18.8947760964        4.3247395924       12.2624862832
  H        19.6881802301        4.2483475006       13.7471284066
  O        21.6870293619        7.7102625192       10.2412038981
  H        21.0709983259        7.0264562421        9.7410282258
  H        22.5239506955        7.1641809120       10.5296104187
  O        -4.1166083205        2.4972369573        7.5024207909
  H        -3.8928762185        2.4443769166        6.4441728493
  H        -4.5719178887        1.6609947765        7.8660079649
  O         4.9979026669        2.8090375287        7.4483405094
  H         5.4803036726        3.5687443451        6.7991970731
  H         4.4986485649        2.1113581341        6.7329247512
  O         1.7999115517        6.4928447956       12.1287179759
  H         0.8527603931        6.1149409520       11.8396649591
  H         2.5453079249        6.2520678567       11.3701978403
  O        20.1095152107       22.0788940867       17.0102976009
  H        19.6771218898       22.8350744722       16.3999661670
  H        19.2055300647       21.6781678711       17.4785094077
  O         0.0762100255        9.2630900936       16.6255293541
  H         0.2453997972       10.0782860320       17.2282058869
  H        -0.6912579501        8.7364158292       17.1367730496
  O        20.6031511906        5.4659071767       16.9346589296
  H        19.8836393806        4.7816215413       17.2903118834
  H        20.8010497108        6.0786895147       17.7890433776
  O        -0.9538493844       17.6430418089        3.2081419104
  H        -1.1332534763       18.6333657775        2.7918775872
  H         0.0624090715       17.4769931318        2.8978069079
  O        -2.0768702336       18.3321292504       16.9357437525
  H        -2.6829770307       18.7205690411       17.6735793109
  H        -2.4179208811       18.9064775806       16.1235843585
  O        -4.2533380910       23.3677625419       -1.4807738532
  H        -4.1826521310       23.5058327798       -0.4070358112
  H        -3.8433235717       22.4666580770       -1.8523729580
  O        18.4146960153        2.0858352238       16.3452192232
  H        19.2935108243        1.8730653438       15.8495940221
  H        18.7475298009        2.7261921064       17.1254148526
  O        21.0427569989       22.4804838227        6.2791314475
  H        21.1580780459       21.7430347847        7.0220735294
  H        20.1595720768       22.9283682047        6.5701933683
  O         3.2421763584        0.6046352607       22.8592739005
  H         3.4370740106       -0.4078738192       23.0697396615
  H         2.2036580175        0.6262758901       23.0857581891
  O        -0.4126333223       22.2592335403        3.1284803680
  H        -1.0269845775       23.1520033344        2.9791081925
  H         0.2919412810       22.4844043786        2.3799909844
  O        -4.3850345849        1.3220212301        2.1403397836
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  H        -2.1341873168       22.8029709536       19.1936807825
  O        12.2533450060       21.8520024789        4.9062298794
  H        11.8707551237       20.8579692354        5.1236988323
  H        11.9780191684       22.4609537400        5.7252636175
  O        21.6779086399       22.7972849395       -2.3662942709
  H        20.9347322010       22.3252818568       -1.7808344610
  H        22.5181395480       22.5771176173       -1.7902668978
  O         9.9866671670       18.8801083746        7.4848809331
  H         9.1093381816       18.5332027428        6.9831478474
  H         9.7155817241       18.9280658378        8.5480638730
  O        19.0809760439       -0.1966422051        2.6409918662
  H        19.1045155671       -0.8263166891        3.5578934674
  H        18.2168570535        0.4107031765        2.7625194891
  O        14.1099648963       14.1107017087       19.9070455596
  H        13.1586933141       14.5630050406       19.8267163225
  H        14.6772779695       14.6030561928       19.1701013327
  O         6.1590315516       20.2834102941       -0.6758805696
  H         5.3549339958       20.7050036343       -1.2634103818
  H         7.1306209101       20.5489294311       -1.1338062711
  O         7.2071286538        9.1391047894        6.4524342024
  H         8.1166389425        9.6154767222        6.0176836291
  H         6.6974700959       10.0117160374        6.3691323230
  O        -0.8612178471       24.3706851651       16.6197288087
  H        -0.5191860541       24.9660827973       17.3304868123
  H        -0.4729022586       23.4369600702       16.8547988718
  O         5.6919546469       18.3208639941       17.3287991317
  H         6.6955120094       18.6348097975       17.4424132869
  H         5.7381384535       17.4987593767       17.9393759838
  O        16.0885154036       10.0871898704       21.9576112365
  H        15.6999556847       10.8803754388       21.3194883519
  H        16.9380382658       10.5519370553       22.4122903779
  O         5.3119064203       -2.0166864794       14.1583363121
  H         5.4505705489       -1.0626665216       14.5208267852
  H         4.8891409562       -2.4580306254       14.9822726295
  O        11.1789889237        0.2060309915       13.8585732922
  H        11.3516098077        0.4977338974       12.8599141700
  H        11.6049871437       -0.7506926416       13.9600760788
  O         0.4010066684       -1.9006190060       19.4936390489
  H         0.7089809196       -2.4040500252       18.5842851009
  H        -0.6427439167       -2.0096439042       19.4815029242
  O        18.8561631479       17.2716130428        8.9612514753
  H        18.1615030598       16.8474234096        8.2165771252
  H        18.8206586797       16.5361834985        9.7539153135
  O         0.1943777801       -0.9135801917        1.3418581478
  H         0.7497055580       -1.1275974484        0.4607243453
  H         0.5241373976        0.0528554642        1.5972011835
  O         6.0901385796       -2.2820373183        8.1825490839
  H         6.2306528833       -1.8589372581        9.1229114847
  H         5.0518162481       -2.1760401416        8.0379625216
  O         2.8668463464        6.5193078933       16.3612024358
  H         2.5612918019        5.9767295017       15.4460802191
  H         3.0070372309        5.6823574484       16.9958373994
  O        -3.5991645285       17.2207298951        6.3975385060
  H        -3.3874590507       17.0836316449        5.2950454373
  H        -4.5424207871       17.5987624568        6.4920407525
  O        -2.3943425751        1.6172401173       10.3360279232
  H        -1.7141281959        2.2361522698       10.9117211975
  H        -1.8857057936        1.3970102503        9.3953670856
  O        14.3925017754       22.3112466006       -3.2205230456
  H        13.5797430961       21.7697537138       -2.9389053844
  H        14.6423325370       21.7991040346       -4.0952978106
  O         7.2637077399        9.9794438379       -1.9116854821
  H         7.9069775034        9.1803414327       -1.9305361092
  H         6.5190503183        9.7463844854       -2.6492758881
  O         1.2073821927        0.4238485631       19.3084994796
  H         0.8698397322       -0.5596717508       19.4532180031
  H         2.2080933150        0.3718771119       19.7749632807
  O         3.3796912801       -2.4391252177       -0.0333467839
  H         3.4147350744       -3.4069939081       -0.1468290116
  H         2.5390860650       -2.0931187444       -0.6419977600
  O        18.8544932380       19.9606351158       19.4130107101
  H        18.3569953443       19.0878820505       19.7296403629
  H        19.8164100600       19.7368345516       19.2341844667
  O        13.4348502246       21.0875836841       11.5597150380
  H        13.0235691209       20.6113582504       12.3707106108
  H        14.0886568195       20.3131271596       11.1715977135
  O         6.4648676707       10.9434655064        8.2899317232
  H         6.3986729142       10.1822354488        9.0126175572
  H         6.7793235058       11.8886683162        8.8027560934
  O        -1.0196503860       -1.4926062159        3.3643423999
  H        -0.6213077495       -0.6441438787        3.8662051480
  H        -0.4528765485       -1.4200091384        2.4355511602
  O        16.8032477090       19.6675077621       11.3034676055
  H        15.8860839317       19.6687791909       10.7614179190
  H        17.5268375363       19.7719354814       10.5162297081
  O         9.7035998090        1.3033665261       -4.4103416725
  H         9.3767588648        0.7053292598       -5.2090922770
  H        10.3603488941        1.9680512161       -4.8461411367
  O         6.1121788667       22.4181734693        5.6807668919
  H         6.3789553540       22.9143139721        6.5928515624
  H         6.7227555284       23.0187351468        5.0059912761
  O         9.2932537747        6.3358785739       15.0958357910
  H         8.9985944570        6.9203843820       14.2569303930
  H         9.8220683662        5.5570770137       14.6020672480
  O         0.2986520076        3.4600571937        7.0283302018
  H        -0.1185817976        4.2512277784        7.6363444088
  H         1.2881127003        3.8078660660        6.7892504176
  O        16.8146646948       17.5970232840       22.8884789658
  H        15.8170754546       17.2128484591       22.6973302334
  H        16.7957243547       17.9158721759       23.8817374323
  O        14.1253596434        2.5286733212       22.2839874921
  H        14.8225642804        2.8332835841       21.5436654331
  H        14.6556040003        1.7819243178       22.7806348512
  O        11.4488064055        7.0322721045       18.3572247973
  H        12.2883931278        6.4927835087       17.9280868797
  H        11.7509770381        7.6065675076       19.2030282561
  O        15.5382586219        7.6513580757       14.6549208110
  H        16.1483330692        6.9212732533       14.1724126133
  H        15.0826275911        8.1677910366       13.8531496201
  O         2.2744688853       17.8976270817       24.2548014341
  H         2.0854160818       17.3449662943       25.1016279820
  H         2.0174415838       17.2673941327       23.4511284885
  O         1.0503388554        9.6507056269        2.9225377886
  H         0.4065185051        9.8489572813        2.0466179889
  H         0.9506975502       10.4651017903        3.6028104377
  O         2.2943344856        5.0754629182        6.6660371382
  H         2.9771418180        4.8931174125        5.8322808997
  H         1.9043821639        6.0693019421        6.4284907908
  O        18.5334110070       -0.3128746556        6.8305698007
  H        17.4435078143       -0.4284281325        6.8446880291
  H        18.6646482295        0.6364759462        7.2518702044
  O        19.4187188782        2.2691648699       20.0049114647
  H        20.1371678181        1.5443169458       19.7040333713
  H        18.9036777603        1.6830036913       20.7066529251
  O        14.5327102067       -1.3489185403        2.1784544625
  H        14.2956863977       -1.9821901220        2.9546010490
  H        14.9110645938       -0.5512791025        2.7841783376
  O        21.4181923778       19.4870845619       19.4935457345
  H        21.6080274599       19.4296876486       20.5502561950
  H        21.4840287943       20.5574567194       19.3127685137
  O        17.7075551524        3.9581236638        3.9854794918
  H        18.7095717613        4.1155720013        3.6964680194
  H        17.1671757263        4.7459774221        3.5367462801
  O        21.1921920279        4.5939266664        7.1115497660
  H        21.1328698431        5.1069695871        6.1537701759
  H        21.4312521320        3.6012577227        6.8491430949
  O        10.4647162357       19.6136340795       14.4631685784
  H        11.4117691270       19.3162028148       13.9980661828
  H        10.5536233850       20.6896775357       14.4438905367
  O        -4.4997537323       -2.3198101251       -2.3363262571
  H        -5.3801797276       -2.1289607478       -1.8729476297
  H        -4.4241928567       -3.2630522881       -2.7116675856
  O        16.8928403539        3.1862490405       14.6936328434
  H        17.6905475158        3.6309637654       14.1422088686
  H        17.3533063695        2.8396440134       15.5661646098
  O        -1.6212595621       20.0886327587        2.2722169737
  H        -2.5762625665       20.1521833983        2.7432842395
  H        -0.9772457569       20.7751400812        2.8006491156
  O        -0.5140211223        5.5611256592       11.7749989347
  H        -1.0965601227        4.8753096792       12.3128503719
  H        -0.4841935535        5.1440027457       10.8289972044
  O        14.1041956396        6.2562791014       -1.4369731111
  H        13.1397815446        6.3169544885       -0.9445078045
  H        14.1212067030        7.1334064265       -2.0638460314
  O        19.7840134201        0.3713386961       12.3143717124
  H        19.9078362116        0.8570420235       13.1805272993
  H        19.0519832157       -0.4123671422       12.5970871676
  O         3.0134262143        6.5596861051       24.0333311497
  H         2.2588234087        6.0895789080       23.4664345960
  H         2.6979616228        6.1654913005       24.9221301389
  O        20.3544640747        8.8508323633        3.1727842619
  H        20.7305945383        9.2742403980        4.0190035413
  H        19.6519059016        8.0634019171        3.3796653064
  O        13.7558006626       12.9181830605       -1.7707013439
  H        14.2561450534       12.6752704310       -2.6677489994
  H        12.8021069509       12.3860112484       -1.8860955856
  O         6.8875864155       23.6564454570       -1.0947951746
  H         6.2952117777       23.4979621928       -0.2315506027
  H         7.8749321487       23.3882611721       -0.7728759772
  O        14.7280355936       13.1600695179       -4.1647270704
  H        14.0531592432       12.8302173194       -4.9188951054
  H        14.5616102581       14.1591682458       -4.1379957255
  O         1.0932557098       11.6347127569       -3.1412633268
  H         2.0809899106       11.7882653867       -2.8121635908
  H         1.1713777961       10.9700414081       -3.9741784216
  O        -4.0745957166       15.4582024532        1.5025089028
  H        -4.2876055487       16.4722274653        1.4638881862
  H        -4.5789515816       15.2612873960        2.3594791707
  O        11.9613220079       -3.6196491556        6.9103997471
  H        11.0696919836       -3.9543227491        7.2505872399
  H        12.6997707166       -4.3100017984        7.0310670103
  O        -3.3824044702        1.9934323204        5.2401809531
  H        -3.3160805965        0.9150955420        5.3899598008
  H        -2.3522043091        2.3034737307        5.2703475336
  O        -4.1551783716       19.7836168616       10.1277481065
  H        -4.4914136515       18.8138058511        9.8079869752
  H        -5.0810551153       20.3256974691       10.1616366834
  O        16.3288651848       20.3815445104       -0.0538757157
  H        16.1455969419       21.2896076415       -0.5565955288
  H        17.2042190389       20.1056706347       -0.6608815802
  O         1.2555229436       18.6339595843        6.8161034756
  H         2.2300382524       18.2269147964        6.8830856684
  H         1.2869888235       18.7290938071        5.7332091540
  O         7.2090721069       16.7751201066        3.2104929788
  H         6.9742229823       15.8070138652        2.8226479771
  H         8.2749383291       16.7909429675        3.3474349748
  O        11.2030162576       19.7634178756        5.1048668457
  H        11.3289350284       18.9979955172        4.3528144687
  H        10.8931879175       19.2243998099        5.9602157813
  O         2.1530961729       -0.5592189445        6.9613770045
  H         1.4077692890        0.0328513133        6.4976080937
  H         1.8246026125       -1.5084307522        6.5728723676
  O        -1.9636480672       -0.1692132417       23.0353372967
  H        -1.5514734013       -0.6019230862       23.8835841339
  H        -2.2818328532       -1.0298700241       22.4251072541
  O        13.1408620963       16.6337207531       -3.4998712538
  H        13.4829751160       16.1859496710       -2.6500072777
  H        12.5569667608       17.4447775290       -3.1838746559
  O        15.2413642331       -2.2074481218       -2.6371547912
  H        15.5146839088       -2.3461152111       -1.6066808958
  H        14.7727580990       -1.2835131450       -2.4913072238
  O        -2.1828751202       10.2105631644       19.1237962808
  H        -2.2170494858        9.3319056160       18.4503158876
  H        -2.7014205020       11.0331791284       18.6415662000
  O         7.6008782069        7.2176718915       23.5518911594
  H         7.2464988715        7.9194471147       22.8859977907
  H         6.7527795413        6.5671168857       23.6806838925
  O        17.8074347322       21.2239412067        7.0141268768
  H        16.7154427507       21.2930285478        6.8962273721
  H        18.0851018807       22.2596500269        6.9370696772
  O        15.3567143826       21.2655427768        6.4722606416
  H        15.0049108465       21.2175967181        5.4500467181
  H        14.6053615527       20.6151972220        6.8613173651
  O        -0.1124545137       23.9408696459        7.0528867985
  H         0.0429014058       23.2097333872        7.7719799988
  H         0.7298061030       24.0997943141        6.5433873447
  O         1.4932794796       20.8904699159       11.2130543122
  H         1.8015692972       20.6275796923       10.2364358996
  H         1.1564827095       20.0254409304       11.7679940149
  O        22.4756014910       -2.6825527029        1.8636667115
  H        22.4648200761       -2.7225780770        2.9070057652
  H        22.0413300111       -3.5503685107        1.6430740879
  O        -4.9131932656       13.2721064579        4.4093494296
  H        -4.3168583183       12.8136318234        5.0308204050
  H        -5.2485970438       14.0987008824        4.9001252984
  O        -3.0170967486       16.9575441186        4.1617984936
  H        -3.4621028832       16.8778335707        3.2746670362
  H        -2.0191580174       17.2190478809        3.8137723154
  O         2.8799688619       23.6363823368       16.0862639362
  H         2.7029989152       22.8480520629       16.7471086450
  H         2.4547166272       23.3313526518       15.1565290272
  O        14.4617963062       14.9537057730       15.9900323492
  H        14.6699307442       13.9451586495       15.5768571169
  H        14.9682032921       15.6036769509       15.2732002962
  O        -4.6033584075        6.0336944751       17.9567079547
  H        -5.5758177870        6.0308356798       18.3084274743
  H        -4.4814844447        6.9306715069       17.3100629691
  O         6.1425844177       16.2490683229       18.9884631291
  H         5.0317276100       16.1725464987       19.1210090575
  H         6.4048317273       16.2344583238       20.0347021732
  O        11.0461179727       10.0666571452       16.1507494781
  H        11.7912666180       10.1181785683       16.9521625856
  H        10.5027108927        9.1756085980       16.4971984247
  O         7.1172816727       10.0175283268       13.6737248357
  H         6.5722302844        9.4208655443       13.0539363126
  H         6.6747485146        9.6306622544       14.6119825022
  O         7.9167536301       11.7699015851       -4.0938458443
  H         8.4556425074       12.4223192044       -3.4075459375
  H         7.2459862750       11.2687266704       -3.5504391875
  O        21.7910158390       -2.1849775284        4.8963575588
  H        21.8945839820       -1.1399094707        4.8193807912
  H        22.3791621522       -2.5438320850        5.6593207901
  O        -3.0388577970        6.2882920057       21.8634981099
  H        -2.8429653815        7.0593007112       22.6081078573
  H        -2.7585766696        5.4705531847       22.3395733321
  O        19.7770757368       12.9103096492        0.2931381467
  H        18.7292859676       12.8023803586        0.3463011696
  H        19.9865847214       12.7438318420       -0.7316235237
  O        22.8163153286       -2.6034216133       23.6201702667
  H        23.6177664736       -3.1824759894       23.7048487758
  H        23.0433881734       -1.6068377560       23.5528033642
  O        20.5944547870       17.7623217776       23.8343384289
  H        21.3381136877       17.4349782734       24.4219075223
  H        19.8729624357       17.0427301723       23.7288287598
  O         1.8822006259       17.8789855233       19.8059092196
  H         2.6444356065       18.6586693257       19.5387199505
  H         1.3044623990       17.6507267419       18.9192756205
  O        -1.1467482602        3.7666836663        1.4223847475
  H        -0.7891605843        3.0748018282        0.7445635910
  H        -0.5564387974        3.4842539178        2.3090628659
  O        17.0113792816        1.5871220723        2.8657964452
  H        17.4546409844        2.4670337529        3.2784121927
  H        16.6551424844        1.9672325997        1.8751633689
  O        19.1333850666        1.9986578204        7.8110235343
  H        18.5060141005        2.8536075569        7.8031017703
  H        19.0172715286        1.6891353640        8.8345144958
  O        19.1426008100       23.9986451524       15.3399900189
  H        19.4323301531       24.9891778570       15.3216299682
  H        18.0960209776       24.1927488995       15.2296087395
  O        19.0500856186       11.3555162302        5.0551496807
  H        19.3059931554       12.2735507799        4.5943609413
  H        20.0042910055       10.9247708861        5.2336955623
  O        13.9563862890       25.0697646515        3.2927392050
  H        14.3090589526       24.0824392388        3.0117409746
  H        13.5035259915       24.9803163678        4.2280258577
  O        -1.6406488484       20.5661398444        8.9283960558
  H        -2.5889951439       20.3644186119        9.3402312370
  H        -1.2935852323       21.4802833486        9.4107485360
  O        22.7963496571       12.8903088303       18.1559715131
  H        21.7854549298       12.5771247176       17.9966168841
  H        22.7544033729       13.9037477156       17.9589183065
  O        10.8039691324       18.7116384289       22.5708125500
  H        11.5982504381       19.3590291026       22.9370167915
  H        11.2889120165       17.9672589403       22.1067444911
    2703
 i =      150, time =       75.000, E =     -1376.5194402071
  O        11.7524778107       10.0756115398       10.4186865334
  O         9.5617956874       10.6125353124        7.6512479441
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  H         2.5641879602       -2.1062603349       -0.5260840470
  O        18.8154682623       19.8547024672       19.3879040357
  H        18.3234326200       19.0436026791       19.7166899257
  H        19.8180823707       19.5218391019       19.2470903822
  O        13.3850455103       20.9665133090       11.5353624150
  H        13.0103842390       20.5233636318       12.3645088728
  H        13.9429830077       20.2936463305       11.0874822635
  O         6.4476421610       10.8613422055        8.2434043571
  H         6.5198260173       10.0866783742        8.9285327946
  H         6.7146447202       11.6061428460        8.7299779557
  O        -1.0150944017       -1.5870757750        3.3775355241
  H        -0.6967076043       -0.7945490044        3.8560642053
  H        -0.4458484173       -1.4928406344        2.5259643558
  O        16.7475690796       19.5686691991       11.2501516295
  H        15.8481432928       19.5901643323       10.7584115708
  H        17.4230266732       19.6938885476       10.5256113104
  O         9.6594442535        1.1748638883       -4.4509476572
  H         9.4474473201        0.4812115613       -5.1793008847
  H        10.3789801085        1.7509748441       -4.8301220048
  O         6.1419114587       22.3238420221        5.6562810366
  H         6.2584200177       22.6690482098        6.6253711336
  H         6.6297624662       22.8340494598        4.9445296299
  O         9.2369267434        6.2293544711       15.0756783705
  H         8.9271576470        6.7242713728       14.2513327135
  H         9.7455549847        5.4423504859       14.6483223932
  O         0.2598012872        3.3697281054        6.9805366884
  H        -0.1171985598        4.0674024159        7.5832214784
  H         1.1036130251        3.8514253236        6.7409240514
  O        16.7680422413       17.5101587109       22.8662061512
  H        15.8499012271       17.1960022819       22.7131118712
  H        16.7058193621       17.9250047182       23.7709215241
  O        14.1138588480        2.4496586859       22.2565863254
  H        14.7567240743        2.7022616616       21.5269482543
  H        14.5821077337        1.7359752244       22.7914834250
  O        11.4081500941        6.9604864103       18.3539821582
  H        12.1447197520        6.5196676995       17.9032953830
  H        11.8738384116        7.4672380072       19.1521819671
  O        15.5021865482        7.5609258157       14.6310282415
  H        16.1839289809        6.9704804131       14.0697314824
  H        15.1103650919        8.2809545400       13.9995930406
  O         2.2501468997       17.7966991506       24.2789390469
  H         1.9810259310       17.3287399877       25.1276264903
  H         2.0471542752       17.2375418953       23.4822526621
  O         0.9992032265        9.5434815418        2.9085311709
  H         0.4745073521        9.8312913149        2.1227959518
  H         0.8437723520       10.3988284019        3.4830825465
  O         2.2383218012        4.9521102941        6.6369781824
  H         2.8844551166        4.7585645249        5.9070551869
  H         1.8730042347        5.8357323779        6.4732287194
  O        18.4736265855       -0.4194517300        6.8025347703
  H        17.4930766790       -0.5066263742        6.8009162374
  H        18.6730309265        0.4912596416        7.2562933291
  O        19.4101199771        2.1502486481       19.9918852121
  H        20.1043308936        1.4877277268       19.6081495715
  H        18.7877491066        1.6079925245       20.6090490769
  O        14.4722134343       -1.4993344662        2.1438789457
  H        14.2069021391       -2.1063279293        2.8864161367
  H        14.9079480317       -0.7273545012        2.6068472760
  O        21.3652383736       19.3940213249       19.4546672569
  H        21.3971642911       19.3242555630       20.4660549005
  H        21.4388859416       20.3904073669       19.2459630642
  O        17.6882152729        3.8517516708        3.9566338648
  H        18.6091941606        3.9996233288        3.6847458558
  H        17.3182807087        4.6268808153        3.3821666972
  O        21.1664846485        4.4772815885        7.0896238832
  H        21.1221450279        4.9384998029        6.2142024100
  H        21.4369245143        3.5076402873        6.8566819775
  O        10.4453962096       19.5257949032       14.4570482553
  H        11.3114967912       19.2461632603       14.0057857053
  H        10.4529182764       20.5478382895       14.3872148994
  O        -4.5176297057       -2.3880590641       -2.3906864252
  H        -5.3932164192       -2.3080729968       -1.9226226061
  H        -4.4935980859       -3.3440778650       -2.6683965672
  O        16.8984867786        3.1166279860       14.6676841343
  H        17.5453203267        3.5997235746       14.0389012253
  H        17.3731325319        2.7432205599       15.5044341437
  O        -1.6406747178       19.9776582314        2.2519620297
  H        -2.5750384631       19.9878710942        2.6607196406
  H        -1.1436953149       20.6398243530        2.8013558939
  O        -0.5226722753        5.4488418157       11.7503721288
  H        -0.9921774835        4.7174674967       12.2908399146
  H        -0.5820660139        5.0729208026       10.8221976582
  O        14.0375581875        6.1616187698       -1.4450855050
  H        13.1493479715        6.2359815711       -0.9810940518
  H        14.0783560354        6.9473615219       -2.1005856631
  O        19.7412385244        0.2585190837       12.2666036025
  H        20.0038350544        0.8524297274       13.1959924978
  H        19.1076393284       -0.4163147403       12.5631323771
  O         2.9634333295        6.4683043162       24.0289842499
  H         2.2361840934        6.1340699350       23.4358451085
  H         2.7170139389        6.2391371342       24.9823275627
  O        20.2854287520        8.7390924672        3.1576946426
  H        20.5915467179        9.0539347386        4.0760745585
  H        19.6467111530        8.0073957924        3.4084665869
  O        13.7059988602       12.7750426684       -1.8209142866
  H        14.0792972380       12.5636291835       -2.7360200251
  H        12.8196900851       12.3490615824       -2.0186173888
  O         6.8449841527       23.5499715714       -1.1389460074
  H         6.3018224400       23.4441673936       -0.3454684309
  H         7.7954988315       23.3805485990       -0.8932844112
  O        14.6925296648       13.0705803994       -4.1929016831
  H        14.0894915041       12.8034872003       -4.9204161609
  H        14.4988670287       14.0655616437       -4.2052539069
  O         1.0646260727       11.5008506795       -3.1899007650
  H         2.0018628504       11.7448860330       -2.8104744059
  H         1.1747869171       10.8239795983       -3.9042196675
  O        -4.1726534170       15.3676687696        1.4839043047
  H        -4.3190381972       16.3916357727        1.5328426128
  H        -4.5573340489       15.0069611510        2.3500083622
  O        11.9073073480       -3.7290788546        6.8799148251
  H        11.0903072062       -4.2108948160        7.2403967798
  H        12.5803435840       -4.4879209139        6.9834851162
  O        -3.4196959731        1.8687877278        5.2066765777
  H        -3.3535703116        0.8936858567        5.4094556453
  H        -2.4443931661        2.2289978089        5.1884399037
  O        -4.1858566572       19.6809462231       10.0940593138
  H        -4.4622418216       18.8277848280        9.7767185013
  H        -5.0050492425       20.1865509181       10.0452860202
  O        16.3070399594       20.2851838022       -0.0892251527
  H        16.1821952285       21.1530247581       -0.6027540236
  H        17.0947997048       19.9266249315       -0.5576746170
  O         1.2118089531       18.4979601825        6.7826028661
  H         2.1554505063       18.1156940443        6.8136555629
  H         1.0834977878       18.7119709098        5.8520791852
  O         7.2282082246       16.6635133497        3.1876430316
  H         6.9262297574       15.7507156175        2.7599255150
  H         8.2462742153       16.5417850001        3.3324183126
  O        11.1403529080       19.6399233023        5.0748650675
  H        11.2630010145       18.9804245699        4.3209202316
  H        10.8643718616       19.1083559398        5.8571526386
  O         2.1390730769       -0.6943810083        6.9277984568
  H         1.4962020988       -0.0853693124        6.4333349193
  H         1.8392669026       -1.5613409908        6.5554014763
  O        -2.0009056437       -0.2556380727       22.9831728166
  H        -1.5843293796       -0.7307489212       23.7392336857
  H        -2.4532462696       -0.9546613910       22.4127325883
  O        13.1196529284       16.5552190448       -3.5115610123
  H        13.4478125057       16.1999345313       -2.6182848490
  H        12.5790931988       17.3461996436       -3.2704485881
  O        15.1921801224       -2.3109804020       -2.6656622494
  H        15.5270014705       -2.4739297744       -1.7474349947
  H        14.6409674237       -1.4325749721       -2.6456392262
  O        -2.2135638223       10.1224139283       19.0946131240
  H        -2.2553871239        9.3757901984       18.4302004703
  H        -2.6692836567       10.8615229919       18.5923685766
  O         7.5679632392        7.1160436536       23.4940552298
  H         7.1897761241        7.8621493304       22.9504420181
  H         6.7596336701        6.4773797418       23.5305218727
  O        17.7360033265       21.1383586366        6.9981837119
  H        16.7133278990       21.0513047314        6.8750462069
  H        18.0680554659       22.0804749167        6.8862938216
  O        15.3057004615       21.1894246763        6.4456651268
  H        15.0599295213       21.1861819400        5.4512756679
  H        14.6429288575       20.5258467127        6.9146983371
  O        -0.1386432304       23.8370725843        6.9989769042
  H         0.0675309921       23.0616953124        7.5746605182
  H         0.7838834029       24.0400949591        6.5905046926
  O         1.4175510772       20.7822264039       11.1726782831
  H         1.7638248806       20.4209923085       10.2600105447
  H         1.1683273999       19.9676566328       11.6408838163
  O        22.4465260402       -2.7515009179        1.8685834971
  H        22.2626052809       -2.7422097012        2.8508751081
  H        22.0066926006       -3.6176612777        1.5354161904
  O        -4.9646637916       13.1690723558        4.3855190786
  H        -4.3917036441       12.6793135742        5.1100329499
  H        -5.4449497430       13.9834260407        4.7510514845
  O        -3.0289999715       16.8643336006        4.1452213637
  H        -3.5800166909       16.8360055203        3.2628511674
  H        -2.0458524589       17.1618425534        3.8721361495
  O         2.7876180698       23.5446108247       16.0387142348
  H         2.7632541533       22.8030245171       16.7351128386
  H         2.4374071598       23.2332065037       15.1631212186
  O        14.4581030909       14.8314192844       15.9652422289
  H        14.6059638616       13.9136643710       15.6377475135
  H        14.9088966994       15.5036470970       15.3644629704
  O        -4.6498718221        5.9484679870       17.9450683317
  H        -5.6119781602        5.8892657483       18.1649523968
  H        -4.5581333816        6.7995725196       17.3771055607
  O         6.0861394805       16.1786953982       18.9733782966
  H         5.1081211096       16.0233714956       19.0741444135
  H         6.4149253659       16.2493154946       19.9392963667
  O        11.0294353415        9.9977071719       16.1203626083
  H        11.7470533522       10.1251357687       16.8179290265
  H        10.6041597231        9.1140487184       16.3828231776
  O         7.0581821663        9.8951823208       13.6682670842
  H         6.5810990012        9.2964287922       13.0012998842
  H         6.7561372040        9.5635142060       14.5576388044
  O         7.9069803507       11.6700079653       -4.1467364127
  H         8.3833764167       12.2473811752       -3.5602788451
  H         7.2136957308       11.1520726526       -3.6324222564
  O        21.7560788681       -2.3149632752        4.8508738534
  H        21.9094794558       -1.2723600333        4.8718830731
  H        22.2465268079       -2.5781084370        5.6696113921
  O        -3.0669517327        6.2286073833       21.8192942619
  H        -2.9594589279        7.0037919020       22.4467046742
  H        -2.6958110642        5.3739821197       22.2671850191
  O        19.6910666820       12.8241730865        0.2496529891
  H        18.6940837703       12.7467539840        0.4284615320
  H        19.9367564154       12.5709230984       -0.6852364184
  O        22.7859266795       -2.7065539746       23.6079606223
  H        23.6006191479       -3.2830233392       23.8544147052
  H        23.1420523880       -1.7761877420       23.5150594015
  O        20.5844345322       17.6689672069       23.8113965937
  H        21.3417984171       17.4151510225       24.4395191936
  H        19.9751522513       16.8118427601       23.8828316706
  O         1.8428342532       17.7923433991       19.7756663011
  H         2.4271826148       18.5566805631       19.5080991750
  H         1.3637738614       17.6753830877       18.9069391934
  O        -1.1835434368        3.6671268970        1.3988855303
  H        -0.8563281504        2.9250742245        0.7210124847
  H        -0.5974702379        3.4908529206        2.1775662916
  O        16.9969801738        1.5093561671        2.8350957916
  H        17.3600269952        2.3442386967        3.2621744728
  H        16.6194862806        1.7948324321        1.9843910741
  O        19.0747046979        1.8746330643        7.8060221204
  H        18.4869381612        2.6962153520        7.7586107991
  H        18.8704116384        1.5579843110        8.7514480182
  O        19.1367464793       23.9282186397       15.3460596410
  H        19.6463521588       24.7964945671       15.3295115859
  H        18.1289202234       24.0328972481       15.1534584231
  O        19.0176912645       11.2889464434        5.0109914331
  H        19.1401036959       12.1965367964        4.4946098836
  H        19.9142695835       10.8606918672        5.1024716535
  O        13.9707479216       25.0087833241        3.2869682636
  H        14.1243964995       24.0954245619        2.9626091368
  H        13.4417268748       24.9670377018        4.1027154739
  O        -1.7160965273       20.5014259897        8.9374957124
  H        -2.6441158193       20.3353690879        9.2877739842
  H        -1.3876702422       21.4219750797        9.3277223814
  O        22.7527540886       12.7753174803       18.1166219701
  H        21.7756151277       12.6229935105       17.9000788289
  H        22.8192980802       13.7766900306       17.9059630356
  O        10.7867073552       18.6166681277       22.5615092214
  H        11.4575154254       19.2214827011       23.0228562596
  H        11.1542776547       17.7246720675       22.1370681499
    2703
 i =      160, time =       80.000, E =     -1376.3884313476
  O        11.7182931465       10.2704482728       10.4123269350
  O         9.4473255604       10.8637430073        7.6203639343
  U        10.5981608425       10.5341397033        9.0618949915
  O         1.4262536239       19.8843882871       -1.3059473074
  H         0.7000407173       19.7720874935       -0.5374693459
  H         0.9004137108       19.9378386684       -2.2249885617
  O         9.5589576460       12.1015275104       16.1993838289
  H         9.2058701460       12.0302621878       17.1750012891
  H        10.2313062865       11.2405998904       16.1218822413
  O         4.7124240299        2.4867192229       23.6361168544
  H         4.0654284839        1.6882812910       23.2796750980
  H         4.3430240107        3.3114345315       23.0710720417
  O         5.7742976819        0.0819853515        5.3031926817
  H         6.6304881790       -0.2572168981        5.9005681959
  H         5.6667663456       -0.6853619491        4.5308840935
  O         5.4581269098        2.0158473557       11.8172002492
  H         5.8731715789        1.9088911696       10.8611601170
  H         4.8477045610        1.1665879981       12.0380706187
  O        11.2848742606       19.6273116132        1.0722550723
  H        12.1872744084       19.8195088966        0.4988062585
  H        10.5529811064       19.2779077344        0.4046219355
  O        -2.4116406155       -0.5282421248       -2.2380966538
  H        -3.0816773333       -1.1722880882       -2.5582198511
  H        -2.1578077203       -1.0006605061       -1.2461530605
  O         3.6454906533       22.4691899454        5.0074995535
  H         3.5854981775       21.7181642312        4.3284172185
  H         4.6559708434       22.5695598760        5.3648849370
  O        -0.5996892165       18.4747584022        8.3341038125
  H         0.0876886036       18.5434896425        7.4778372687
  H        -1.1373988784       19.3701503700        8.3912219956
  O        -1.6576174222       14.5597318271        4.4209861448
  H        -1.8079816485       13.8304097856        5.1833628625
  H        -2.3740718189       15.3092695417        4.6768634170
  O        20.4396548853        1.6953189255       14.2768514457
  H        20.6513034725        2.6691574099       13.9682097189
  H        21.3396549543        1.3853068812       14.7319362986
  O         5.2340453879       20.4804480195       20.7197380364
  H         4.8782297758       20.0508891088       21.6178379937
  H         5.8074984017       21.3626374448       21.0015877033
  O        11.5948121810        8.1548421571       -4.8090111968
  H        11.6102821025        8.9099833083       -5.4967251021
  H        11.1379015512        7.3441250520       -5.2104248599
  O         0.3521434290       17.8293659883       17.5699065994
  H        -0.6066660651       17.7319552954       17.2458537903
  H         0.7772226179       16.9581060471       17.1287531587
  O        14.4843341072       -1.2228027545       14.3459249605
  H        14.5958094085       -0.9076974652       13.3461728174
  H        14.7753004022       -0.3674265206       14.9595443444
  O        22.0551066091        8.9351076379       22.8045871916
  H        22.5364718597        8.2308265471       22.1554146435
  H        21.8544971380        8.6097501608       23.7167815266
  O        -3.7619242063       12.4002859681       12.5077912787
  H        -3.7877449246       13.2395411206       13.2487931625
  H        -4.5718185586       12.5034095373       12.0034971530
  O         9.6807428761        6.0828148061       23.2172475130
  H         8.8070850715        6.6529067563       23.4585816282
  H         9.6580510135        6.2519997810       22.2003474285
  O        21.9275819328       20.3580335144        7.2315197846
  H        21.5185678410       19.4109665560        7.5081260923
  H        21.9589185320       20.3517109983        6.1807843956
  O        10.3166393566        8.1564665230        9.6420289014
  H         8.9274437842        8.6486157928        7.2950399883
  H        11.3986311298        6.7058752507        8.9542113492
  O        12.0447759501        0.7674572326       18.2660996323
  H        13.0725517754        0.9742512393       18.5083222819
  H        11.5896238134        1.7075544851       18.3909232601
  O        12.3550269600       18.9195356882       -2.0705806057
  H        11.4008331580       18.7334612874       -1.7220023727
  H        12.9103453230       19.3313657424       -1.2563608607
  O         2.1539290084        8.8679941893       13.0333960166
  H         1.8998532037        7.9129210184       12.6187395466
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  H        10.3895807282       20.7657037689       14.3909929729
  O        -4.5493332151       -2.1867745271       -2.4368478919
  H        -5.4195034513       -2.1447638524       -1.9113903548
  H        -4.5196500322       -3.1937095201       -2.6151159203
  O        16.8643387732        3.3220634280       14.6521932496
  H        17.5321255877        3.8114485180       13.9875123309
  H        17.5067587901        2.8748140765       15.3785993890
  O        -1.6717115877       20.1307899182        2.2456592276
  H        -2.6768425191       20.0420192607        2.5726640509
  H        -1.2545937926       20.9300342321        2.8218963800
  O        -0.5373741951        5.6161835678       11.7395522991
  H        -1.0277797268        4.9000534961       12.3065187768
  H        -0.6710383665        5.2419105235       10.7859409614
  O        13.9645870098        6.3314916648       -1.4429572269
  H        13.0437019750        6.4295779210       -0.9105309782
  H        14.0411255224        7.0939181531       -2.1726493979
  O        19.7014361744        0.4411800019       12.2353058314
  H        20.0445029146        0.9139442762       13.0057445529
  H        18.9704103927       -0.3065899440       12.5748783782
  O         2.9130737667        6.6602297996       24.0418702214
  H         2.0826631217        6.3509022914       23.4674197730
  H         2.6691457797        6.5553537736       25.0249721825
  O        20.2122363649        8.9063588224        3.1599333314
  H        20.4548533162        9.1272347739        4.1298022063
  H        19.5197223081        8.0894421695        3.4222197261
  O        13.6550256458       12.9143467447       -1.8589330120
  H        14.0397441159       12.8360203840       -2.8434315355
  H        12.6724032027       12.5119854298       -2.1787790952
  O         6.7832430592       23.7174771074       -1.1835694989
  H         6.2482801374       23.6350345242       -0.2763275032
  H         7.8165930279       23.5918569561       -0.9756676291
  O        14.6422684447       13.2569852717       -4.2051522733
  H        14.0350407282       12.9344139302       -5.0210205892
  H        14.4883602413       14.2564516452       -4.1945469500
  O         1.0200182721       11.6403168100       -3.2190675322
  H         1.9262156075       12.0420486922       -2.8719609965
  H         1.2002433270       10.8830405931       -3.9328892551
  O        -4.2811329806       15.5426879806        1.4889161806
  H        -4.3968325296       16.5792377612        1.5863357842
  H        -4.5837861115       15.0282106659        2.3021165922
  O        11.8403026033       -3.5762410850        6.8623179256
  H        11.0681245124       -4.1221368572        7.2176502947
  H        12.5144865711       -4.3413132852        6.9227284605
  O        -3.4732206170        2.0200581952        5.1894037370
  H        -3.3546014130        0.9884100049        5.4592039809
  H        -2.4769304905        2.3622892547        5.0996464519
  O        -4.2165622567       19.8568267317       10.0792542030
  H        -4.4599025741       18.8820932938        9.6994849195
  H        -5.0767867930       20.4792160879        9.9201577219
  O        16.2564466816       20.4608144912       -0.1203216367
  H        16.2237429377       21.3752204258       -0.6317326023
  H        17.1877097258       19.9917412816       -0.4547898163
  O         1.1625594349       18.6372325266        6.7667178206
  H         2.1469718926       18.2115305811        6.7214988400
  H         0.8828736121       19.0147709541        5.7796578858
  O         7.2257166279       16.8342457452        3.1752638017
  H         6.8402839754       15.9554134443        2.7307163685
  H         8.2232719880       16.6023987706        3.4415531138
  O        11.0618641311       19.7900140422        5.0572680328
  H        11.2323491423       19.1296383243        4.2368772917
  H        10.7567271618       19.2070684372        5.8687976827
  O         2.1107401826       -0.5409617823        6.9001477408
  H         1.4576530381        0.0848402204        6.3399273542
  H         1.7563424294       -1.5177958810        6.5733323312
  O        -2.0536284632       -0.0536141436       22.9480217170
  H        -1.5949687269       -0.6569416943       23.6548763643
  H        -2.6008006839       -0.7604074183       22.3408592870
  O        13.0851884148       16.7404582802       -3.5112360980
  H        13.4580617213       16.4591354463       -2.5946170802
  H        12.5989603775       17.6466748267       -3.2885212945
  O        15.1270622961       -2.1451906934       -2.6965779221
  H        15.5408890951       -2.2684301813       -1.7189349387
  H        14.5139742558       -1.3133795181       -2.6644951261
  O        -2.2512538606       10.3153375261       19.0880927210
  H        -2.3167795621        9.4873633052       18.3899118342
  H        -2.7653820887       11.1058482944       18.5744977917
  O         7.5214960205        7.2884607318       23.4498696282
  H         7.1702275846        8.1389345948       22.9755079783
  H         6.7078497477        6.6081103531       23.4202906046
  O        17.6621091139       21.3063672875        7.0002200178
  H        16.6297297605       21.2381596744        6.8065633675
  H        17.9986190283       22.2955362192        6.8434565670
  O        15.2490276050       21.3875658265        6.4473963015
  H        15.0261139244       21.3848866218        5.4041784841
  H        14.6264488284       20.7304477550        6.9446989692
  O        -0.1724972615       24.0070245583        6.9481659762
  H         0.0033947251       23.1622217043        7.5137907326
  H         0.7305979575       24.2768500529        6.6450793322
  O         1.3325699315       20.9518898180       11.1448719174
  H         1.6220857178       20.6002406312       10.2247059787
  H         1.1182384892       20.0467376794       11.6791355865
  O        22.3927119626       -2.5538330277        1.8833450659
  H        22.1000172508       -2.4913136161        2.8908609308
  H        22.0501111735       -3.3881110174        1.4605069062
  O        -5.0247291264       13.3343926871        4.3710148987
  H        -4.6266276768       12.9203121835        5.1674035817
  H        -5.6452598491       14.0751579292        4.7012807789
  O        -3.0655018413       17.0332407890        4.1346834811
  H        -3.6430569343       17.1369756487        3.3224816172
  H        -2.1166847788       17.3746923648        3.8006110373
  O         2.6844556053       23.7357706917       16.0142109464
  H         2.7628274134       22.9379443599       16.6547500394
  H         2.3539998545       23.3232746204       15.0930065979
  O        14.4289404161       14.9885514998       15.9688059845
  H        14.5727141856       13.9726931656       15.5721942672
  H        14.8960419484       15.6579609442       15.2737538674
  O        -4.7050266674        6.1250826711       17.9613707022
  H        -5.7279311225        6.0353494107       18.0484134181
  H        -4.6865146876        7.0330589854       17.3238035820
  O         6.0356862412       16.3894965000       18.9381659390
  H         4.9663386426       16.0917192509       19.0442780249
  H         6.2566144578       16.4906187203       20.0044811259
  O        11.0035762132       10.1995422445       16.0945982674
  H        11.8007552628       10.3621218573       16.7767750360
  H        10.5999594184        9.2473550992       16.3125783030
  O         6.9938859055       10.0530079867       13.6604452512
  H         6.5662155801        9.3920312009       13.0070699013
  H         6.7873779710        9.6757312510       14.6766671423
  O         7.8772195885       11.8327762934       -4.2054916016
  H         8.3950113710       12.4714809560       -3.4984493215
  H         7.2224482487       11.3323341311       -3.6272081810
  O        21.7049486284       -2.1710150257        4.8218157956
  H        21.8609758042       -1.1515918684        4.8037124096
  H        22.1320028656       -2.4414257562        5.7120200298
  O        -3.1119729361        6.4263379470       21.7813567094
  H        -3.0449244689        7.2617381268       22.4593774600
  H        -2.6810214180        5.6513188307       22.2181275170
  O        19.6017545075       13.0163960696        0.2386365866
  H        18.5597797420       12.9038594206        0.3627821425
  H        19.7304720305       12.5577533616       -0.7264410641
  O        22.7426252316       -2.5383303216       23.6100479769
  H        23.4735360671       -3.0845225884       23.9923801077
  H        23.2701634379       -1.6556204824       23.4874452144
  O        20.5646990678       17.8360891805       23.8073140760
  H        21.2811146302       17.7119292861       24.5093903058
  H        19.9986128995       17.0121487911       23.9462601193
  O         1.7912934534       17.9703007806       19.7589691282
  H         2.4259840384       18.8379131980       19.5551014336
  H         1.2590262016       17.9272062045       18.8329288941
  O        -1.2432862527        3.8360955540        1.3751577267
  H        -0.9049386774        3.0967838591        0.7662549896
  H        -0.5347440402        3.7118190925        2.1937262272
  O        16.9754779297        1.6857744486        2.8309424963
  H        17.2365403898        2.6094835975        3.3040378952
  H        16.5785774136        2.0329714876        1.8639512874
  O        19.0042696001        2.0125468647        7.8005682579
  H        18.4355652743        2.9049011371        7.7196618013
  H        18.8032979882        1.7469983568        8.8290170780
  O        19.1294733217       24.1147399229       15.3664049992
  H        19.7201665306       24.9481280428       15.3334622330
  H        18.1103813301       24.2744663536       15.1283811603
  O        18.9643350944       11.4906875890        4.9752830855
  H        19.0317895513       12.4263362964        4.4944888143
  H        19.9285302300       11.0568032793        4.9800829551
  O        13.9807950879       25.2313000763        3.2951122589
  H        13.9554288012       24.2474315125        2.8728393487
  H        13.2594835171       25.2050514910        4.0528011699
  O        -1.8069422890       20.7008474975        8.9438171701
  H        -2.7721691470       20.5992354753        9.3393735456
  H        -1.4984751119       21.6498240410        9.3366641769
  O        22.6990516153       12.9387329708       18.0958196680
  H        21.6730999463       12.8717407809       17.8283929446
  H        22.8970640425       13.9307285996       17.8670280557
  O        10.7370118211       18.7834741008       22.5618168325
  H        11.4813525166       19.3051111731       23.1400067886
  H        11.1648745570       17.9685799283       22.2260782171
    2703
 i =      170, time =       85.000, E =     -1428.6293669024
  O        11.3525096483       10.2910954044       10.8501675143
  O         8.9576797771       10.9891731092        8.0033018098
  U        10.1949336262       10.5251873888        9.4801949463
  O         0.9928135060       19.8904890811       -0.9006870731
  H         0.3129295757       19.8520219537       -0.1440915981
  H         0.4902550164       19.9083896009       -1.7209256524
  O         9.1481468177       12.1204625366       16.6090626023
  H         8.7119063517       12.0893285665       17.5217155535
  H         9.7911128716       11.2920612220       16.4980843482
  O         4.2785583627        2.4853481211       24.0826222970
  H         3.7369411531        1.6934481802       23.7263330832
  H         4.0036630920        3.2825593780       23.5582520260
  O         5.3734988523        0.0943866457        5.7153175770
  H         6.0912113484       -0.3679657723        6.2355532977
  H         5.2554537989       -0.6114001134        4.9380634563
  O         5.0617277305        2.0640136328       12.2608895743
  H         5.4845441625        1.9453093855       11.3025075246
  H         4.4547108119        1.2561837675       12.3793406154
  O        10.8799113628       19.6508958756        1.4812722928
  H        11.7443016822       19.8717923673        0.9925954364
  H        10.1489345408       19.2748372342        0.8197833257
  O        -2.7957644505       -0.4984222719       -1.8184743675
  H        -3.6045752224       -1.1437979920       -2.0924882260
  H        -2.4757862687       -0.9368878488       -1.0015482951
  O         3.2546606422       22.4598159669        5.4377787343
  H         3.2809593364       21.6657082441        4.7294219826
  H         4.2410419190       22.5840598161        5.6062397552
  O        -1.0257909614       18.4546868205        8.7186531079
  H        -0.3161358215       18.5051325538        7.9658856940
  H        -1.4549919630       19.3986149344        8.8623695961
  O        -2.0614533497       14.5709579380        4.8173416850
  H        -2.1176397515       13.9016624373        5.5245357596
  H        -2.7943044058       15.2516094824        4.8241837769
  O        20.0169723282        1.7596033868       14.7245016651
  H        20.2026507029        2.7596863272       14.3696334804
  H        20.8969575561        1.3739921678       15.1187261503
  O         4.8153744349       20.5133152549       21.1005385572
  H         4.5173165339       20.0501965303       21.9405988608
  H         5.4131236747       21.2551432129       21.3851456166
  O        11.1999615012        8.1507664863       -4.4283126329
  H        11.2819938867        8.8386395760       -5.1359974555
  H        10.7475188418        7.4305847926       -5.0027869926
  O        -0.0730010098       17.8281368675       17.9854533626
  H        -1.0896002379       17.8483829792       17.6957071783
  H         0.2928346181       16.9630537481       17.5738066536
  O        14.0686314546       -1.1651257832       14.7121163632
  H        14.1606560335       -0.8121973562       13.7374758893
  H        14.3706037353       -0.4103117252       15.2913040701
  O        21.6120076854        8.9353043430       23.1661955702
  H        22.2648592390        8.3698727296       22.6562132462
  H        21.5108228349        8.5617919559       24.1163091606
  O        -4.1782137710       12.4360650341       12.8856451408
  H        -4.0966422798       13.2246734205       13.5105879024
  H        -5.0754292270       12.5503869836       12.3268046739
  O         9.2517209209        6.0774237007       23.6532689379
  H         8.4294528396        6.5966855615       23.9953819169
  H         9.3035992788        6.2309940597       22.6531298431
  O        21.5232196896       20.3965371623        7.6318135274
  H        21.2053609312       19.4781347091        7.9634458664
  H        21.5805657501       20.2974825722        6.6601574881
  O         9.8751828926        8.2484823669       10.1434429346
  H         8.4771504139        8.7724519645        7.5863289634
  H        10.8409098597        6.7440390925        9.5166452478
  O        11.6122843794        0.7669099279       18.6657397323
  H        12.6213541521        0.8389418478       18.7640156228
  H        11.1904663920        1.7111801477       18.7190184929
  O        11.9397869289       18.9060083915       -1.6931187302
  H        10.9819274945       18.7366904642       -1.3153292708
  H        12.4739974350       19.2862219866       -0.9346058839
  O         1.7702212539        8.9071641950       13.4481943868
  H         1.6159849207        7.9728562824       13.0602904784
  H         1.7946922837        8.7908604868       14.4741929969
  O        11.3425765509       11.7520522547       -2.4400144507
  H        11.2370217683       10.8136755571       -2.0321769014
  H        10.9503563536       11.4966904285       -3.3205155964
  O        12.1144373855        1.6942485859        1.4131225747
  H        12.6935272687        1.9312354578        0.5489012096
  H        12.0018544907        0.6873999737        1.2790718429
  O        15.5545763932        6.9645841313        7.3415561671
  H        15.7078253993        6.5499165029        8.3153214144
  H        15.4032752831        6.1129021340        6.8173418068
  O         6.8058274349       13.2478638590        5.4033729113
  H         7.4060616562       13.3763347082        4.6152120246
  H         7.4121537207       13.5666042475        6.1457350369
  O         7.5058248271        3.5502261764       -3.0058888004
  H         8.2110621229        2.8398627037       -3.0422489531
  H         7.4354474093        3.9519352429       -2.0387566046
  O        19.2244674371        8.4554064038        0.6384874142
  H        19.3776239413        9.1298828123        1.3494019800
  H        19.3875222271        7.5234887024        1.0133365593
  O        18.5346884833       19.7489838208       -3.5347807007
  H        19.5134106714       19.9133758349       -3.3790220023
  H        18.3250901432       20.1318899951       -4.4752083866
  O        22.1352106086       22.2505484903        3.3354802316
  H        22.9408925898       22.6827335292        2.8385651349
  H        21.8052864072       23.1038778143        3.8294208476
  O        -0.5948164735       12.6895391285       10.2618102663
  H        -0.1817173574       13.4274981374       10.8272747569
  H        -0.7621805392       13.1984727837        9.4138298771
  O        11.2380493371        4.2307576546        1.9581884484
  H        11.5742849255        3.4123713694        1.4581106085
  H        11.6822818553        4.2191809506        2.8829607244
  O         8.2507760741       15.9342376254       16.0461537180
  H         7.7915546188       15.8314682374       16.9358617861
  H         8.3011515030       16.9305540477       16.0077625937
  O         3.6184566801        4.2690710484       21.9376928416
  H         4.0593115931        5.1483690873       21.6620799025
  H         2.6465015291        4.4895789814       21.7986387824
  O         9.8814774199       21.3278169157        3.1887975027
  H        10.3714550071       20.5914638262        2.6664002410
  H        10.1680087482       21.2290061415        4.1408129892
  O        11.7670262238        9.8274358074        7.4255675103
  H        12.2507530581       10.7830684314        7.1769902598
  H        12.5191119068        9.4050450075        7.7011484847
  O         5.2170369252        5.5813465152       -1.6374254844
  H         4.7314133545        6.4356757155       -1.6239635253
  H         5.1774352493        5.3112275747       -2.5877638089
  O         2.2628842134        3.2602004699       14.6242585737
  H         2.0166102280        4.2282303569       14.8463301914
  H         2.8501235970        2.9088700150       15.4026823048
  O        17.8147113744        8.2082225568       -1.4380978697
  H        18.2728183928        8.3819919679       -0.5443028777
  H        18.2832526634        8.8598760864       -2.0694965475
  O         6.9943898803        5.0245448392        3.1180907810
  H         7.7092258308        5.1839459997        2.4040161694
  H         6.4905069589        4.1804338053        2.7738686486
  O        15.7251869600       22.7341615376       -1.1721985742
  H        16.1658620935       23.1919694164       -2.0048921450
  H        14.9539441452       22.3811662679       -1.6773644478
  O        -3.1402072552        7.9470424738       24.2091110524
  H        -3.3641710920        8.9565788589       24.2700840397
  H        -3.2793576398        7.5406666905       25.0962987456
  O        -4.1378758804       23.2879501644        1.4454730826
  H        -3.2979738469       22.8794478532        1.0465365545
  H        -3.8737378279       23.8833679068        2.1963340154
  O        12.8339312468       18.7715865507       19.2309988510
  H        12.1190939172       18.9475044154       18.4847770576
  H        13.1450507060       19.7411747283       19.4537622003
  O        -0.3872878358        0.3040152264        5.8881519379
  H        -0.8496176626       -0.1810404774        6.6344968745
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  O         2.8005479360       15.4144731918       11.7628379871
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  H        14.0812859593       -1.3263632783       -2.1494934825
  O        -2.6555198122       10.3493655518       19.4852541524
  H        -2.7309132877        9.4898418086       18.8929123524
  H        -3.1906488764       11.1172380302       19.0749708347
  O         7.1083244014        7.3012155556       23.8169829739
  H         6.8325945605        8.1618279231       23.4134027083
  H         6.3028556199        6.6411204774       23.7444745464
  O        17.2323992014       21.3055866199        7.4127947632
  H        16.1741083277       21.4022516404        7.1679727806
  H        17.5078816073       22.2818081647        7.2875256230
  O        14.8418665535       21.4273815471        6.8647578389
  H        14.5284753731       21.3677978541        5.8661840964
  H        14.1300884612       20.7560548788        7.3075397494
  O        -0.5720520999       24.0077452741        7.3081781696
  H        -0.4814585591       23.2017548707        7.8791320286
  H         0.3624804224       24.3645054796        7.0640427149
  O         0.8804469905       20.9427578751       11.5357049432
  H         1.0847938822       20.7102657120       10.5183873213
  H         0.7538696615       20.1574965913       12.1110190283
  O        21.9689127508       -2.5110115378        2.3156743470
  H        21.6487816638       -2.5231415358        3.2588096611
  H        21.7408610399       -3.4080363058        1.8631510927
  O        -5.4515288464       13.3396438994        4.7621794684
  H        -5.2178991992       12.9586570021        5.7130579128
  H        -6.2010641611       13.9559505486        5.0704580867
  O        -3.4706434476       17.0299944463        4.5373329437
  H        -4.1098438459       17.3110420356        3.7585893789
  H        -2.5285308710       17.3863206243        4.1040510904
  O         2.2177102527       23.7591145136       16.3949793053
  H         2.3091439195       22.9041770673       16.9720227338
  H         1.9244086860       23.3233393868       15.5462109844
  O        14.0354538688       14.9763824533       16.3733634574
  H        14.1201585227       14.0585415982       15.9912570883
  H        14.4681537325       15.5046807442       15.6091589644
  O        -5.1365402004        6.1474368535       18.3882985657
  H        -6.1089870947        5.9743241449       18.3919337384
  H        -5.0510865479        6.9458453538       17.7358378535
  O         5.6104828398       16.4350234285       19.3139310377
  H         4.6690271485       16.1324093732       19.3400996229
  H         5.6901220322       16.5037268660       20.3350657788
  O        10.6229662135       10.2319492229       16.4764318688
  H        11.4065897290       10.3078166824       17.1536383531
  H        10.2128333917        9.2980630866       16.7032545906
  O         6.5785339174       10.0497481085       14.0694723524
  H         6.1375861521        9.2822318555       13.5335184892
  H         6.3908452356        9.6405944002       14.9689549760
  O         7.4939662755       11.8413632473       -3.8421872695
  H         7.9214345490       12.3974579899       -3.1982033646
  H         6.9005339855       11.3300405168       -3.2041711322
  O        21.2876068783       -2.1931943426        5.2098032280
  H        21.4429055949       -1.1493155257        5.0785437659
  H        21.6480651811       -2.5089289655        6.0837080743
  O        -3.5228587678        6.4730981992       22.1582532547
  H        -3.4723825337        7.1622953647       22.8947657438
  H        -3.0124180185        5.7150741490       22.6478219266
  O        19.1411281717       13.0345203855        0.6304037854
  H        18.1266874368       12.9235752075        0.6709593938
  H        19.1653688360       12.4661503626       -0.2022765890
  O        22.3425946179       -2.5208382896       24.0239767536
  H        22.9342852848       -3.1731498296       24.5632606629
  H        22.9353519206       -1.7370198175       23.8448831424
  O        20.1942780547       17.8397776393       24.2198959962
  H        20.8147859960       17.8553092479       25.0348618680
  H        19.5029006078       17.0495571201       24.3093201971
  O         1.3832616464       17.9936152983       20.1399230244
  H         2.0901090296       18.7595127588       20.0625299116
  H         0.7866424320       17.9706222373       19.3109196316
  O        -1.6588415899        3.8456617217        1.7763201968
  H        -1.2703222556        3.0552915416        1.1779558728
  H        -0.9890795582        3.7100738967        2.5164136877
  O        16.5872398643        1.7102341516        3.2290219342
  H        16.7280898873        2.5886327931        3.7172953024
  H        16.3401908773        2.0584956940        2.3299219555
  O        18.5668106784        1.9858619544        8.2029898854
  H        18.0956877472        2.8632885993        8.1125274355
  H        18.5042221152        1.8530426805        9.2436155918
  O        18.7621896463       24.1237241462       15.7987633622
  H        19.2672372617       24.9931835331       15.7228022720
  H        17.8055297207       24.4831061023       15.6161004423
  O        18.5488720278       11.5185184659        5.3498672257
  H        18.6770704026       12.5093711548        4.9606998577
  H        19.4812876033       11.1571015746        5.2874087613
  O        13.6205867879       25.2786557715        3.7215494042
  H        13.5334724717       24.4239065381        3.2667670810
  H        12.8159055885       25.3179396718        4.2854196408
  O        -2.2699238668       20.7368234528        9.3580281316
  H        -3.1803364481       20.6543755268        9.7790189661
  H        -1.9144942023       21.6453325785        9.7840153243
  O        22.2781071741       12.9426946413       18.4892769003
  H        21.2896315091       12.9131634536       18.2554206808
  H        22.5786459388       13.8861476987       18.2521809263
  O        10.3199772479       18.7921512453       22.9871399741
  H        11.0445967756       19.2290138654       23.5422233140
  H        10.9302168973       17.9969316226       22.6102031665
    2703
 i =      180, time =       90.000, E =     -1480.0642537625
  O        12.0255648985       10.3129775073       10.7600722913
  O         9.4920679050       11.1432574122        7.8483261776
  U        10.8275062707       10.5182553780        9.3719261166
  O         1.6065087719       19.9052735209       -1.0162691460
  H         0.8321261173       19.8787281885       -0.3020126009
  H         1.0080699964       19.8730833119       -1.8902202749
  O         9.7569904843       12.1576123895       16.4773524935
  H         9.2719662854       12.1405782928       17.3906128619
  H        10.3775635153       11.3159746697       16.4356177446
  O         4.8847107453        2.4957344355       24.0167245236
  H         4.3365701931        1.6836495973       23.5754313960
  H         4.6586807795        3.3198738259       23.3810209117
  O         5.9942880557        0.1230334809        5.6031527401
  H         6.6891281698       -0.5106000238        6.0943692965
  H         5.9642269439       -0.5336945436        4.7652553766
  O         5.6907957683        2.1097232901       12.1628076427
  H         6.0334263261        1.9737079820       11.1986542085
  H         5.0426020867        1.3123325467       12.2971069920
  O        11.4949070030       19.6793679577        1.3874100817
  H        12.3622730874       19.9216312826        0.8224384902
  H        10.9763154582       19.2666465216        0.5736315913
  O        -2.1659136510       -0.4579566923       -1.9455634134
  H        -2.9899739921       -0.9922174254       -2.1040183114
  H        -1.7445952219       -0.9878068121       -1.0860596977
  O         3.8944161367       22.4560879929        5.3321236900
  H         4.0007549881       21.6383221816        4.7036187322
  H         4.9445921808       22.5969822726        5.3828156466
  O        -0.4438853686       18.4415318566        8.5869815213
  H         0.3704333948       18.5207692759        7.8740524470
  H        -0.7156812841       19.4169693979        8.7840713810
  O        -1.4285214023       14.5916463960        4.6698353761
  H        -1.5310374291       13.9314071796        5.4965884932
  H        -2.2510859659       15.2514004716        4.5531746235
  O        20.6177715235        1.8340341656       14.6415421300
  H        20.8778962376        2.7349800521       14.2682743796
  H        21.4935470156        1.4049268387       14.9364781792
  O         5.4224150635       20.5463682636       20.9558074466
  H         5.2219334013       20.0151435043       21.8324452311
  H         6.1608778807       21.2651057103       21.2586424909
  O        11.8307248432        8.1497013443       -4.5839932626
  H        12.0371989857        8.8697756919       -5.2777098270
  H        11.4049770538        7.4817181720       -5.1925133911
  O         0.5229348545       17.8329422761       17.8719660265
  H        -0.4664485561       18.0048904039       17.6496842214
  H         0.8721358436       16.9376279384       17.4614780069
  O        14.6741051263       -1.1175918803       14.5495421435
  H        14.8064391520       -0.6414071488       13.6118223487
  H        15.0348952430       -0.3648636713       15.2290265229
  O        22.1956747375        8.9426396072       23.0008056861
  H        23.0756123388        8.4552911936       22.6080086686
  H        22.2332190333        8.5262575251       23.9005612069
  O        -3.5731883480       12.4646450903       12.7153394998
  H        -3.3981079385       13.3484894070       13.3366550111
  H        -4.3926712090       12.6226305086       12.2539966925
  O         9.8644336054        6.0766814071       23.5677747388
  H         8.9875757640        6.5582204773       23.8589724765
  H         9.9424493940        6.1975555904       22.5660230910
  O        22.1479926597       20.4415039233        7.5134441069
  H        21.8720882999       19.5079408242        7.9047025009
  H        22.2579200961       20.2264053173        6.4925532372
  O        10.4710431507        8.3541085411       10.0801693203
  H         9.0443737175        9.1484804341        7.1149190982
  H        11.0398095609        7.2777985281        9.6990806888
  O        12.2073495601        0.7611771280       18.5328414348
  H        13.2517710160        0.8043036699       18.5450642172
  H        11.8136596645        1.7113619481       18.4863605819
  O        12.5474293338       18.8927364608       -1.8541150101
  H        11.6446420133       18.7777201607       -1.3995086711
  H        13.0713429312       19.3432186472       -1.0653041825
  O         2.4187712514        8.9461229269       13.3164399100
  H         2.3921101776        7.9428308640       12.9791010006
  H         2.3206668937        8.7275389826       14.3604162590
  O        11.9095535743       11.7667211439       -2.6015180785
  H        11.7562283633       10.7550843495       -2.2056404596
  H        11.4999483619       11.5933025467       -3.5149514823
  O        12.7547724978        1.7310743521        1.2719801965
  H        13.3079612609        2.0583358095        0.4566932415
  H        12.7508413867        0.6814120460        1.1632805714
  O        16.1713270108        6.9581903353        7.2125656159
  H        16.4118123912        6.5850500043        8.1425818199
  H        15.9866750788        6.0653235924        6.6586953138
  O         7.4261902896       13.2754926432        5.2573559597
  H         8.1568722513       13.4065265347        4.5135359861
  H         7.9674784513       13.5396308628        6.1303181785
  O         8.1310659776        3.5242168178       -3.1093305521
  H         8.8783424983        2.8241287991       -3.1893418573
  H         8.1918951153        4.0634430520       -2.2493482998
  O        19.8608233732        8.4583356318        0.5217646553
  H        20.0518829115        9.1815292471        1.2241348601
  H        20.0810687605        7.5088384651        0.8660428121
  O        19.1485931267       19.7409739241       -3.6841566091
  H        20.1483163793       19.8842313655       -3.5650184220
  H        19.0142371658       20.1315319650       -4.6009916239
  O        22.7551517462       22.2733632760        3.2042248836
  H        23.4251213240       22.7638962220        2.7085097377
  H        22.4152364016       23.1139196609        3.7270634891
  O         0.0208610644       12.7147171801       10.1603572523
  H         0.4570617715       13.4923327481       10.6972652979
  H        -0.1334827725       13.2487448869        9.2455211986
  O        11.8309892460        4.2560763060        1.8571911834
  H        12.0881848678        3.3399880134        1.4314443680
  H        12.3457683593        4.3208014725        2.7838502311
  O         8.8700288373       15.9566780977       15.9462007017
  H         8.3950988401       15.7035944279       16.8585245459
  H         8.8946085897       17.0233920196       15.8487565630
  O         4.2326509684        4.2318342383       21.8011414816
  H         4.6557985770        5.1407113935       21.4889865264
  H         3.2056173402        4.4726161195       21.6553654200
  O        10.4860503983       21.3261377503        3.0327726760
  H        10.8963165358       20.5150181108        2.4895361707
  H        10.8485040955       21.2190842964        4.0007142406
  O        12.3359051251        9.8900176733        7.2587338910
  H        12.7287068493       10.6564219140        6.9481410662
  H        13.1880905826        9.4697248159        7.8139939792
  O         5.8374875831        5.6243318243       -1.7195839014
  H         5.3462198237        6.6030857612       -1.7316121458
  H         5.8581694497        5.3374658862       -2.7064086109
  O         2.8802354002        3.2807958930       14.5053514974
  H         2.6098011757        4.3119170644       14.6529201740
  H         3.4017048427        2.9689093033       15.2832770998
  O        18.3959319111        8.2272557386       -1.5860046038
  H        18.9116475454        8.2638003826       -0.6487584301
  H        18.9777626214        8.8707819379       -2.2496010536
  O         7.5689174167        5.0721622292        2.9900873761
  H         8.3967325392        4.9888559412        2.2981438169
  H         7.1267549279        4.2133578343        2.6518988902
  O        16.3377174825       22.7784032170       -1.3092076224
  H        16.7627393517       23.3334491711       -2.0965461221
  H        15.4686487755       22.3393016306       -1.7965510816
  O        -2.5407928316        7.9544147494       24.1199513870
  H        -2.8248877739        8.9683986247       24.0503536855
  H        -2.6980196871        7.6550043002       25.1152759784
  O        -3.5071785272       23.3004582550        1.2789080744
  H        -2.6426130487       22.8270443742        0.8949432081
  H        -3.1649512105       23.9549814954        2.0388169814
  O        13.4446896037       18.8006979278       19.1102975758
  H        12.7638181946       18.9798128968       18.3486544031
  H        13.7223534804       19.7548872825       19.2599336460
  O         0.2574207873        0.3085961400        5.7720761469
  H        -0.2096353263       -0.1895760552        6.5974064917
  H        -0.3003350543        1.2218311871        5.5426290924
  O         3.4256841044       15.3873689396       11.6016564752
  H         4.1709839260       15.0047453073       11.0899118094
  H         3.6689656646       15.7218411104       12.5824761405
  O         3.8235198970        1.2367744689        6.1866003943
  H         4.6941438207        0.7245968053        5.8945118701
  H         3.2206104448        0.5023503634        6.5971350163
  O        12.5312726455       -0.7939409069        1.1414513573
  H        13.4635008352       -0.9802945054        1.5071703189
  H        12.0508699277       -1.6079449381        1.5827187001
  O        19.6835121210       13.5441391768        8.6608729552
  H        19.2515730238       12.8317885968        9.2510315772
  H        20.7131443475       13.3213869637        8.3439000775
  O        -5.1712092130       19.0910381570       -1.2360060710
  H        -5.5760201937       18.5817091152       -2.0309165876
  H        -5.8183558031       18.8046817784       -0.4226648813
  O         4.3404991542        9.6496012260       11.9153358925
  H         4.3639882010       10.7490970274       11.9184052545
  H         3.5152148788        9.4379604735       12.5481791941
  O        14.2314584046       17.4880633387        2.8660945725
  H        14.6531572950       17.9617568013        3.6666841154
  H        14.8774626451       17.7799627390        2.0895171971
  O        14.8554815094       20.4278044008       24.7298001113
  H        15.4588759886       20.7142716451       23.9622096686
  H        15.2579514360       19.5703874426       25.1441633051
  O        11.1715673818       21.7827094558       19.0610341756
  H        11.3039914050       21.1057249849       18.2657394871
  H        11.6975412847       22.6425248595       18.8247339148
  O        17.8665868866       14.1538964129       18.4825074142
  H        18.4267593051       14.4240532889       19.3173913150
  H        18.4083878148       14.6935906514       17.7426921075
  O        14.6027346662       24.3785722607       22.3620362765
  H        14.3758488353       25.0974539557       21.6402670604
  H        13.8591314413       23.6327178912       22.3019920209
  O        -0.5981471044        5.4024624481        8.7681829850
  H        -1.6577242648        5.2727826292        8.8063001123
  H        -0.4498603610        6.3889416242        8.7560419574
  O        19.9447442293       20.7661197897       13.9125993313
  H        20.0967178139       21.7216248770       13.4975000192
  H        20.7095596199       20.8187441368       14.6452184185
  O        15.9815449690       -0.6668069801       20.1908599616
  H        16.6986474937       -1.1997629361       19.6637842105
  H        16.2364410994       -0.6728850063       21.2007783525
  O        15.9849620687       -2.9064164582        5.2869836847
  H        15.3843079141       -3.7381289494        5.1576966534
  H        16.0301575731       -2.2367413725        4.4467465731
  O         9.0029510949       20.8451428384       12.3537061397
  H         8.5566749638       21.7890088928       12.5235668095
  H         8.4055171517       20.1761818407       12.9125935327
  O        18.7156603585        4.3610639766       13.4181500045
  H        18.9393859352        4.2754498287       12.3892775866
  H        19.6552209110        4.2217695157       13.9169827989
  O        21.7927322277        7.8097903693       10.5954488096
  H        21.2686752413        6.9535786687       10.3252794922
  H        22.7809754894        7.5669947054       10.8269837277
  O        -4.0787900043        2.6666558554        7.8412713045
  H        -3.8284767818        2.5931598167        6.8517385806
  H        -3.6228279882        1.9350893539        8.4006224214
  O         5.0495793239        2.8507108423        7.7448993665
  H         5.6459318904        3.6145115218        7.2780195738
  H         4.5692849284        2.2930441877        6.9503820896
  O         1.9510555601        6.5201637316       12.2735464042
  H         0.9434679518        6.1817394998       12.2754811741
  H         2.3750968805        5.9639771786       11.4464504363
  O        20.2550896352       22.2213253381       17.1238045009
  H        19.9217909924       23.0543983906       16.5646122358
  H        19.3173083005       21.7369347034       17.2159609328
  O         0.0037596926        9.4374948968       16.9566681130
  H         0.2946899542       10.1884050269       17.5718076951
  H        -0.7774211668        8.9370307414       17.4797998678
  O        20.7077208427        5.4137573678       17.1596397848
  H        20.2030609525        4.6200469006       17.5882433100
  H        20.8922055538        6.0570561338       17.9822215910
  O        -0.7801005713       17.8288412409        3.4190534668
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  H        19.2357683703        1.9178516802        9.1280663348
  O        19.4177822954       24.1474177092       15.7006375987
  H        19.9172413647       25.0240472571       15.6030981915
  H        18.4752700088       24.5733200516       15.6739454245
  O        19.1582555597       11.5575514399        5.1924605415
  H        19.3613544457       12.5427211875        4.9104462431
  H        20.1267383043       11.1604267413        5.1302613428
  O        14.2917587600       25.3434757870        3.6256760072
  H        14.2394715345       24.4550531872        3.0485332534
  H        13.3373217325       25.4931013349        4.0246590507
  O        -1.6987872159       20.7807844189        9.2408294031
  H        -2.6242648393       20.6416587527        9.7008779760
  H        -1.2505652983       21.6165283424        9.6923248153
  O        22.8963732928       12.9472602779       18.3623550306
  H        21.8610689391       12.9661550804       18.1781914853
  H        23.2097791985       13.8983926919       18.0822447997
  O        10.9392414749       18.7843109609       22.8790392432
  H        11.6009961153       19.3934340405       23.4588275021
  H        11.5556096922       18.1958070744       22.4035991889
