52
   Energy =    -997.1666894      kJ/mol
O    0.4543134   6.6502413   0.9635889
H    1.2139525   6.1292439   1.2231297
H    0.7701633   7.5536021   0.9690054
O   -1.7920769   5.6931075   2.5299094
H   -1.0831148   6.1093867   2.0400770
H   -2.2090671   6.4115612   3.0050880
O    2.6466171   4.9894652   1.7184320
H    2.4864753   4.2983672   2.3607633
H    3.3542159   4.6489238   1.1714523
O    1.2140066   0.1696148  -0.0343678
H    2.0306467   0.3665933   0.4240530
H    1.4098336   0.3381152  -0.9558398
O   -2.7987092   1.3600630   2.2291925
H   -3.5231553   0.8968084   2.6492214
H   -2.4441544   0.7310911   1.6010711
O   -1.5777155  -0.4029348   0.2412953
H   -0.6210570  -0.3773502   0.2423868
H   -1.7925350  -1.3283267   0.1257370
O   -1.5528016   1.4401632  -2.1261669
H   -1.6453194   0.8210445  -1.4022997
H   -0.6622291   1.3013742  -2.4478335
O    3.5355598   1.1052801   1.5544557
H    3.0971063   1.5549066   2.2765677
H    4.0740080   0.4379188   1.9793717
O   -3.2057762   3.8593417   0.7638332
H   -3.1417383   3.0333393   1.2428639
H   -2.8113046   4.5064445   1.3482144
O    4.5478824   3.4134173  -0.0053408
H    4.4312914   2.5915612   0.4709054
H    5.4880998   3.4590913  -0.1778409
O    2.0704069   3.5411739  -1.5722691
H    1.4927199   3.3813665  -0.8262192
H    2.9487315   3.5699387  -1.1933631
O    2.1523895   2.6866947   3.5620634
H    1.1990100   2.7685581   3.5768002
H    2.4166230   2.7984606   4.4750477
O   -0.6672780   3.0927865   3.2854640
H   -1.3958917   2.4916888   3.1316625
H   -1.0534206   3.9642327   3.1998680
O   -0.2366814   5.4392071  -1.6324254
H   -0.0590767   5.8903516  -0.8073336
H    0.5751246   4.9724881  -1.8298988
O    0.0382572   2.8432676   0.3941099
H   -0.1540905   2.9674771   1.3233169
H    0.3374058   1.9364538   0.3304692
O    1.2571879   1.0639052  -2.8473838
H    1.6016718   1.9261104  -2.6154691
H    1.5981957   0.8980435  -3.7260503
O   -2.0655012   3.7704749  -1.4352142
H   -1.3116064   4.3876234  -1.4895824
H   -1.7991922   2.8633314  -1.6767835
H   -2.4806837   3.7948724  -0.5524833
52
   Energy =    -996.6251208      kJ/mol
O   -1.6531459   2.0584459   2.1626725
H   -1.2837085   1.1854821   2.2942075
H   -1.3572749   2.5606996   2.9216540
O   -4.3352947   0.9232398   2.1886120
H   -5.0543461   1.5257234   1.9993243
H   -3.5471169   1.4616364   2.1196463
O   -0.5573577   3.0672562   4.7070191
H   -0.8512589   2.3556133   5.2753831
H   -0.6590273   3.8562940   5.2389344
O    1.3407127  -2.4069983   3.3949377
H    1.5315281  -1.8399510   4.1418635
H    1.9847118  -2.1561538   2.7329758
O   -3.3126778  -3.3802145   2.7244467
H   -3.9109863  -4.1266212   2.7519245
H   -2.4420939  -3.7730543   2.6643473
O   -0.5696022  -4.3581497   2.5402741
H   -0.2905972  -5.2561835   2.7178772
H    0.0799701  -3.8132202   2.9840746
O    0.2435337  -2.9328443   0.0357371
H   -0.0335469  -3.4600009   0.7848589
H    1.1033727  -2.5949454   0.2854421
O    1.4496426  -0.4868473   5.5564226
H    1.9464012  -0.5177234   6.3738141
H    0.5688941  -0.2221663   5.8211438
O   -3.5434436  -1.3877087   0.5791757
H   -3.5116150  -2.0747751   1.2445913
H   -3.8683869  -0.6176198   1.0452511
O    1.8081955   1.6501510   3.4835874
H    1.1591153   2.2740094   3.8081591
H    1.8142054   0.9496298   4.1355731
O    2.4072453   1.0982152   0.7635641
H    2.2461069   1.3385190   1.6757810
H    3.0526071   1.7355319   0.4582990
O   -1.2864118   0.5124563   6.0226410
H   -1.6794536   0.4771488   6.8944912
H   -1.9089161   0.0518530   5.4603383
O   -3.1310374  -0.8472251   4.2302332
H   -3.3427634  -1.7306213   3.9291777
H   -3.6690984  -0.2730634   3.6855498
O   -0.3136798   1.1541987  -0.3476763
H   -0.7775793   1.6485182   0.3278211
H    0.5966468   1.1415543  -0.0527238
O   -0.8452242  -0.7136258   2.3506759
H   -0.1142002  -1.2276060   2.6931369
H   -1.5622998  -0.8798794   2.9622424
O    2.7653057  -1.7751583   0.9419306
H    3.6098065  -2.0419242   0.5792935
H    2.7357791  -0.8279353   0.8087086
O   -1.3334135  -1.1007793  -0.5184301
H   -0.7104394  -1.8055385  -0.2588084
H   -2.1781443  -1.1789922  -0.0362495
H   -0.9379767  -0.2166310  -0.3996986
52
   Energy =    -995.8920096      kJ/mol
O   -2.1164265  -2.1898834  -4.5094674
H   -2.4351692  -1.3697386  -4.8857875
H   -1.1681485  -2.1582910  -4.6344552
O   -3.0735433   0.5119927  -5.2550945
H   -3.0616446   1.0119249  -6.0710464
H   -2.4260142   0.9451100  -4.6992468
O    0.7691424  -2.0626810  -4.4332079
H    1.1173242  -1.2732767  -4.0191286
H    1.4339248  -2.3092286  -5.0759598
O   -1.4511707  -1.3261996   0.9791305
H   -1.9245879  -2.1220937   1.2205430
H   -2.0759754  -0.6186389   1.1367000
O   -3.6380270   2.3121481  -1.4046876
H   -3.8175910   3.2503578  -1.4627454
H   -2.8173627   2.1952095  -1.8828995
O   -3.5842059   0.7041985   1.0575635
H   -3.6023137   1.2593800   0.2782709
H   -3.8697746   1.2786540   1.7677062
O   -5.0813054  -1.7191708   0.3889977
H   -4.6388483  -0.9071408   0.6353516
H   -4.5107612  -2.4127372   0.7195973
O    1.1440647  -1.1849520  -0.2179665
H    0.3344286  -1.1449187   0.2906965
H    1.8285468  -1.3391574   0.4328455
O   -5.1349603   0.3779759  -3.1372671
H   -4.7341307   1.0037484  -2.5342781
H   -4.5669510   0.3897777  -3.9073823
O   -0.0520867  -3.3739709  -1.8753670
H    0.2474336  -3.1144302  -2.7464454
H    0.3990529  -2.7767134  -1.2790384
O   -2.2505517  -5.0287206  -1.1762613
H   -1.4500524  -4.5601725  -1.4118772
H   -2.0295129  -5.9528897  -1.2898593
O    1.4469829   0.2512462  -2.7400299
H    1.4245330  -0.1439182  -1.8687135
H    2.2473024   0.7759546  -2.7446181
O   -1.3666743   1.3180980  -3.0000729
H   -1.7057077   0.5192812  -2.5965888
H   -0.4157060   1.2134111  -2.9765934
O   -4.0698035  -3.6878291  -3.0848041
H   -3.4289036  -3.2996969  -3.6801630
H   -3.5465492  -4.2087964  -2.4759944
O   -2.5419093  -1.0337691  -1.7755204
H   -2.2499099  -1.6538323  -2.4434345
H   -2.1037444  -1.3204685  -0.9744796
O   -3.1436375  -3.7199141   1.2614393
H   -2.8834665  -4.2588441   0.5146350
H   -3.3148844  -4.3484927   1.9624492
O   -5.3891614  -1.8473149  -2.0704282
H   -4.8418765  -2.5473887  -2.4736175
H   -5.2415662  -1.7924045  -1.1074193
H   -5.2369381  -0.9855423  -2.5021244
52
   Energy =    -995.8920094      kJ/mol
O    4.1538244   0.1011418  -1.9888234
H    3.5877263  -0.4596116  -2.5188609
H    4.9922441   0.0998030  -2.4502363
O    2.8763188   1.9398347   1.8576852
H    3.4157962   2.4807468   2.4340787
H    2.0974298   1.7398544   2.3765216
O    2.1458713  -1.4747292  -3.3808417
H    1.3957211  -0.8847940  -3.4522723
H    2.2208687  -1.8730392  -4.2477765
O   -0.0676677   0.2999294  -3.2758379
H   -0.0123508   1.2395594  -3.1029599
H   -0.9962618   0.0918937  -3.1744211
O    2.3122510   2.1868387  -1.0231694
H    2.5501108   2.2524785  -0.0985260
H    2.9949442   1.6374284  -1.4077857
O    0.4580673   1.2362525   3.3769323
H   -0.3172585   1.3969830   2.8394503
H    0.2205880   1.5639750   4.2441421
O   -2.6454568   2.5372750  -1.1577397
H   -3.2289848   3.2945307  -1.2014446
H   -1.8208452   2.8483633  -1.5306887
O    3.8685884  -0.6123903   0.8268822
H    3.5849195   0.2196409   1.2051775
H    4.0429574  -0.4106612  -0.0922218
O    1.1758302  -3.0719129  -1.0877593
H    1.5436090  -2.6448069  -1.8611741
H    0.2480184  -2.8378672  -1.1032184
O   -1.4379911  -1.9648107  -0.9104175
H   -2.0447793  -1.4375057  -1.4296561
H   -1.8194226  -1.9743862  -0.0327674
O   -0.0446670   3.1429138  -2.3343125
H    0.1602072   3.8802338  -2.9089750
H    0.7724829   2.9685024  -1.8677313
O   -2.9309743  -0.0696987  -2.5004035
H   -3.7157886  -0.1698896  -3.0388082
H   -3.0249522   0.7935572  -2.0981491
O    0.4556411  -1.7093629   2.8228499
H   -0.4582435  -1.8156333   2.5594629
H    0.5339829  -0.7824459   3.0476583
O    0.6064196   0.0015461   0.0621710
H    1.1003425   0.6100292  -0.4870464
H    0.1110133  -0.5329970  -0.5580609
O   -1.6997848   1.1789485   1.3687429
H   -0.9579346   0.8087541   0.8907621
H   -2.1484965   1.7284777   0.7264605
O   -2.3506386  -1.6414130   1.8886280
H   -2.3806320  -0.6875501   1.8172331
H   -3.1575992  -1.8727978   2.3481136
O    2.1144342  -2.3480525   1.0921959
H    2.7856452  -1.6493149   0.9763200
H    1.4290682  -2.0786100   1.7323988
H    1.7197702  -2.6057220   0.2377765
52
   Energy =    -994.0871192      kJ/mol
O   -1.7571717   1.5567193  -2.5115422
H   -0.9780965   1.0321119  -2.6950638
H   -2.2088675   1.0796098  -1.8157055
O   -1.7357119   3.9811473  -0.9292593
H   -1.6981411   3.3132731  -1.6136449
H   -1.4057029   4.7746106  -1.3504021
O    0.5472900  -0.3449042  -2.5894631
H   -0.1042188  -1.0453122  -2.5608943
H    1.1275557  -0.5866949  -3.3110448
O   -3.8832466  -2.0926041   1.1608098
H   -2.9419529  -2.2270587   1.2691578
H   -4.1357327  -1.5518598   1.9089392
O   -3.5495536   2.4399201   2.7912189
H   -2.6813917   2.2880579   2.4182790
H   -3.3914997   3.0144538   3.5400721
O   -5.0981341  -0.0313336   2.8282081
H   -4.6201933   0.7956400   2.8876942
H   -5.5750854  -0.0924921   3.6556308
O   -6.5964941   0.0931331   0.2985629
H   -6.5071624  -0.7943564  -0.0481842
H   -6.1587552   0.0632820   1.1490597
O   -1.0387995  -2.3003506   0.8618556
H   -0.3995220  -1.5925820   0.7828674
H   -0.5207458  -3.0639421   1.1156262
O   -4.4201766   3.5698056   0.1497000
H   -4.2172212   3.2649904   1.0338652
H   -3.5694759   3.7913777  -0.2285399
O   -1.6219038  -2.1315380  -2.1010841
H   -1.6166542  -2.2735122  -1.1546872
H   -2.5473383  -2.0310480  -2.3231745
O   -5.9731164  -2.6432038  -0.6895647
H   -5.2671982  -2.6654907  -0.0437828
H   -6.4782690  -3.4381153  -0.5198952
O    0.7459704  -0.0072573   0.3081969
H    0.8092977  -0.0773416  -0.6441314
H    1.6529653   0.0697455   0.6036324
O   -1.2429725   1.9679052   1.1723986
H   -0.5134608   1.3950999   0.9366910
H   -1.2154098   2.6704854   0.5231893
O   -4.6298827   1.0548412  -3.2410344
H   -3.7088378   1.3145462  -3.2500272
H   -4.6090017   0.0981028  -3.2328593
O   -3.3224566   0.4852748  -0.3015573
H   -2.7032815   0.9141473   0.2888169
H   -3.5118304  -0.3536972   0.1181030
O   -4.4583017  -1.8456555  -3.0426468
H   -5.0360117  -2.1625241  -2.3486031
H   -4.6654937  -2.3967494  -3.7971123
O   -5.7040960   1.8905679  -1.1567736
H   -5.2372388   1.5514059  -1.9436656
H   -6.0168898   1.1615750  -0.5885174
H   -5.1470500   2.5162088  -0.6563149
52
   Energy =    -993.5094494      kJ/mol
O   -0.7374445   2.0375096   0.8596705
H   -1.3084307   2.7819677   1.0483717
H    0.1328899   2.4225284   0.7590232
O    3.1174294  -2.7447611   4.3737550
H    2.8956567  -1.8246722   4.2319648
H    3.1340222  -2.8433164   5.3255232
O    5.1486956  -3.0041600   2.2750581
H    5.9377334  -3.4575701   2.5711829
H    4.5794180  -2.9868008   3.0441309
O    4.1733834   2.0299026   2.1738530
H    4.8688096   2.5433003   2.5845310
H    4.6307689   1.3073451   1.7442480
O    1.8562488   0.4943709  -1.3166522
H    0.9215430   0.4169565  -1.5068711
H    1.9375476   1.3252312  -0.8487710
O   -1.3306780  -2.5911135  -0.0398842
H   -1.1469817  -1.7934069  -0.5356373
H   -0.5726101  -3.1527874  -0.2002177
O    4.1513282  -1.2041067  -1.7090662
H    4.5836991  -1.1039054  -2.5569260
H    3.3976111  -0.6160678  -1.7534747
O   -1.0831202   0.0627204  -1.2950387
H   -1.7917795   0.2703874  -1.9037485
H   -1.1673445   0.7133468  -0.5983014
O    0.7262917  -3.8956380   3.0960501
H    1.5567954  -3.5847665   3.4558747
H    0.9526951  -4.2370305   2.2311548
O    5.1815237  -0.3307534   0.9510007
H    5.2371364  -1.1638909   1.4185908
H    4.9342295  -0.5727907   0.0587481
O    1.6190031  -1.3832655   0.9620859
H    2.2007136  -2.0947219   0.6950768
H    1.6732425  -0.7485697   0.2478937
O    2.0072485   2.8692146   0.4158158
H    2.2351929   3.7216607   0.0453725
H    2.7282375   2.6662841   1.0115047
O    0.8428496  -4.5747504   0.2283763
H    0.7277958  -5.4673885  -0.0969097
H    1.7469243  -4.3533322   0.0059482
O    3.4547872  -3.5169473  -0.0411766
H    4.0957098  -3.4700975   0.6679599
H    3.7806838  -2.9036679  -0.6996074
O    2.4322270  -0.0852876   3.3921034
H    2.2794728  -0.5028957   2.5446832
H    3.0283551   0.6379848   3.1988171
O   -0.5025233   0.1233160   3.0778902
H    0.4283457   0.1644086   3.2961689
H   -0.6129387   0.7658059   2.3772716
O   -0.9726841  -2.2163247   2.4026998
H   -0.7593653  -1.2940315   2.6394615
H   -1.1223764  -2.3104379   1.4430538
H   -0.2828850  -2.8313583   2.7159035
52
   Energy =    -993.4937699      kJ/mol
O    0.5464453   2.5221520  -2.1042840
H    0.6438668   2.9785629  -2.9397774
H    1.3993252   2.6142519  -1.6800615
O   -1.3979067   3.5395887  -0.1467274
H   -1.6220449   4.4476850  -0.3491489
H   -0.7829263   3.2855389  -0.8345567
O    3.0529962   2.5902333  -0.6802434
H    3.8272501   3.1487082  -0.7472356
H    2.9129952   2.4866052   0.2607732
O    0.5522347  -2.4929829   2.1459742
H    1.4518197  -2.1796881   2.2378678
H    0.5729198  -3.0577904   1.3736945
O   -2.8638932   0.7773884   3.0671524
H   -2.6599960  -0.1541046   3.1483803
H   -3.5139226   0.9408429   3.7502305
O   -2.1034320  -2.0452949   3.1038660
H   -1.1693485  -2.2137434   2.9815374
H   -2.3688576  -2.6553797   3.7917592
O   -2.4420292  -2.6430995   0.1937741
H   -1.6354502  -3.1233316   0.0076054
H   -2.4194395  -2.4940200   1.1388224
O    3.1593982  -1.1155478   2.0478782
H    3.1674677  -0.9605122   1.1035529
H    4.0560412  -1.3779672   2.2552876
O   -3.2897653   1.3682034   0.2411906
H   -3.2209351   1.1902978   1.1789876
H   -2.7285460   2.1304177   0.1000753
O    2.4337274  -0.3328863  -0.7697623
H    2.7991368   0.5465851  -0.8638752
H    1.5705878  -0.1933651  -0.3806928
O    1.2888549  -2.3162909  -2.5124993
H    1.8010296  -2.5942085  -3.2716371
H    1.8775065  -1.7414487  -2.0237283
O    2.4797097   1.8826209   2.0331357
H    1.5560287   1.9980706   2.2552531
H    2.6696210   0.9732905   2.2631429
O   -0.4089556   2.2236025   2.2896778
H   -1.1991666   1.8948687   2.7178740
H   -0.7331876   2.8050459   1.6021835
O   -0.6946153  -0.0880874  -2.6602932
H   -0.0330801  -0.7796224  -2.6589378
H   -0.2124599   0.7052041  -2.4277723
O   -0.2091072  -0.1357964   0.5173434
H   -0.0416769  -0.8755834   1.1008959
H   -0.2793101   0.6190250   1.1014389
O    0.1207157  -3.9197334  -0.3609254
H    0.4990262  -3.4814591  -1.1229280
H    0.1679071  -4.8518226  -0.5726660
O   -2.6005365  -0.5622096  -1.1478521
H   -2.8310937   0.2052349  -0.5910238
H   -1.8109027  -0.3810978  -1.6917847
H   -2.4833824  -1.3679733  -0.6100740
52
   Energy =    -993.3390708      kJ/mol
O    0.0717045   0.5092861  -0.5564295
H    0.3320171  -0.1664743   0.0692194
H   -0.8207252   0.2721325  -0.8077831
O   -4.9092207  -2.5300621  -3.2793356
H   -4.2760203  -2.4759486  -3.9948635
H   -5.5701486  -3.1482896  -3.5904952
O   -2.7675400  -2.1254365  -5.1708786
H   -2.5811192  -2.5178409  -6.0235903
H   -1.9943238  -2.3221443  -4.6423959
O   -0.6539912  -3.4291879  -0.6689568
H   -0.2718252  -4.3004575  -0.5655657
H   -0.3566960  -2.9442647   0.1006641
O   -1.8941339   0.1336961   2.6574604
H   -1.7974594   0.9788670   2.2190639
H   -2.0719203   0.3565767   3.5710070
O   -4.0386682   2.8317559  -0.3038871
H   -3.1426201   2.7434394   0.0203800
H   -3.9541328   2.7893388  -1.2562031
O    0.4934550   0.4833496  -3.4883108
H    0.5657248   0.6467896  -2.5481429
H    1.3222459   0.7962512  -3.8503185
O   -1.4248907   2.5464697   0.9963201
H   -0.8148157   2.0470330   0.4538971
H   -0.9433015   3.3396435   1.2304108
O   -5.9657072   0.0141323  -2.3096849
H   -5.5009794   0.7007106  -2.7876907
H   -5.6175570  -0.8032164  -2.6654713
O   -0.5747762  -2.2959749  -3.3742637
H   -0.5060384  -2.6327195  -2.4811067
H   -0.0988033  -1.4659639  -3.3547000
O   -2.6479089   0.0354980  -1.3952693
H   -2.6009994   0.1503164  -2.3441989
H   -2.9084920  -0.8777156  -1.2769957
O    0.1577696  -1.6710865   1.5237984
H    0.8346404  -1.8806288   2.1670628
H   -0.4965903  -1.1766334   2.0169317
O   -4.3835727   2.3459263  -3.1837646
H   -4.6979013   3.0219326  -3.7838182
H   -3.6641131   1.9243934  -3.6533806
O   -2.3367909   0.6955819  -4.2553577
H   -1.3865162   0.7349773  -4.1491631
H   -2.4938772  -0.1370991  -4.7001245
O   -3.4714823  -2.7021136  -0.7440726
H   -3.9103466  -2.8694045  -1.5778970
H   -2.6184494  -3.1267379  -0.8328432
O   -4.2846167  -1.0043252   1.3835126
H   -3.4872191  -0.6877968   1.8075623
H   -3.9799568  -1.6687910   0.7658405
O   -5.3714069   0.7430099  -0.0063492
H   -5.6142542   0.4001710  -0.8870718
H   -4.9238194   0.0606419   0.5286507
H   -4.8281080   1.5504288  -0.0776698
52
   Energy =    -993.0501630      kJ/mol
O    1.0048363   0.4416458   1.3879136
H    0.5839335   0.7979686   2.1700429
H    1.9325209   0.6483814   1.4997743
O   -0.5015911   1.6624464  -0.8363961
H    0.0598049   1.3222621  -0.1400051
H   -0.0120077   2.3999266  -1.2001024
O   -0.4721901   1.3992635   3.6590874
H   -1.3814926   1.6063525   3.4442985
H   -0.2379595   2.0281098   4.3413920
O   -4.6076325  -2.8854413   1.8744246
H   -4.2499425  -3.7505695   2.0730758
H   -3.8608190  -2.3879971   1.5417532
O   -4.3432335  -0.2744789  -2.1417098
H   -4.8948229  -0.0241321  -2.8826058
H   -4.7313627  -1.0870683  -1.8178187
O   -5.3461580  -2.7822970  -1.0165772
H   -6.1589748  -3.2179797  -1.2722347
H   -5.3710716  -2.7708276  -0.0599692
O   -2.7160355  -4.2077506  -0.8436391
H   -3.5709924  -3.7906140  -0.9480285
H   -2.7467657  -4.6024185   0.0276497
O   -4.4041897  -0.9129652   4.1182979
H   -4.6975412  -1.5697692   3.4871048
H   -5.0677184  -0.9300098   4.8077111
O   -1.4578464  -0.6320985  -2.3397690
H   -2.4069721  -0.5095884  -2.3414703
H   -1.1157961   0.1520609  -1.9108787
O   -1.5174069  -1.3801162   3.8201969
H   -2.4279430  -1.2563578   4.0875155
H   -1.1147595  -0.5196326   3.9354978
O   -0.4286877  -3.8692627   3.0282163
H    0.1433632  -4.2441120   3.6976168
H   -0.7881397  -3.0807880   3.4343606
O   -3.2420550   1.5684934   2.9852507
H   -3.4031735   1.5731801   2.0419214
H   -3.7753136   0.8458550   3.3158265
O   -3.2845948   1.3559958   0.0744889
H   -3.7423786   0.9738590  -0.6740142
H   -2.4412545   1.6382277  -0.2790271
O    0.7351019  -2.4081289   0.7359907
H    0.4108827  -2.8726335   1.5073328
H    0.7914111  -1.4938191   1.0129714
O   -2.3261084  -1.3065532   0.9416144
H   -2.5983846  -0.4240896   0.6906662
H   -1.9805431  -1.2075681   1.8285404
O   -2.7464246  -5.2620934   1.8792463
H   -1.9492308  -4.9128572   2.2772003
H   -2.7117187  -6.2016114   2.0579995
O   -0.7780589  -2.7240683  -1.2085429
H   -1.5487095  -3.2899761  -1.0135260
H   -1.0518930  -1.8790635  -1.6124827
H   -0.2357438  -2.5764064  -0.4108739
52
   Energy =    -993.0139581      kJ/mol
O    0.9433514  -4.7115812   3.0758652
H    0.9660585  -5.6552122   3.2336505
H    1.0205654  -4.3211850   3.9461986
O   -3.4934792  -3.0273850   3.5850241
H   -4.2563178  -3.5818642   3.7477551
H   -3.8618799  -2.1761909   3.3492260
O    2.9223662  -3.2161599   1.4747294
H    3.5501957  -3.7742489   1.0162339
H    2.3108761  -3.8286695   1.8830959
O    2.4752141  -1.2114087   3.6774002
H    2.9051490  -1.7932140   3.0508942
H    1.6009239  -1.0720442   3.3140198
O   -1.4492612  -1.7492910   5.2730123
H   -0.7009663  -2.3148938   5.4627475
H   -2.0987401  -2.3339827   4.8829302
O   -4.2414730  -0.2796416   2.9495844
H   -5.1102698   0.1183131   3.0013105
H   -3.7144398   0.2129985   3.5783872
O   -2.4346688   0.9539019   4.8053221
H   -1.6951036   1.5604257   4.7733317
H   -2.0728267   0.1547931   5.1878751
O   -1.4204595  -3.7245187   1.6776559
H   -0.6761314  -4.0383722   2.1908059
H   -2.0986928  -3.5403408   2.3272167
O    1.3933453  -1.1888572   0.0229155
H    1.6700099  -0.3428491   0.3744526
H    1.9502453  -1.8270947   0.4682991
O    2.1429751   1.4615980   0.9724641
H    2.4504828   1.6268823   1.8635148
H    2.6877869   2.0244342   0.4226944
O    1.1567911  -3.1483857   5.5393505
H    1.5784938  -3.2892503   6.3868027
H    1.6857247  -2.4711460   5.1181297
O    2.6186967   1.7291916   3.8886303
H    2.6727503   0.7773205   3.9715215
H    3.4019242   2.0532627   4.3329094
O   -2.5597509   0.0584710   0.5539047
H   -2.0266752   0.8023376   0.8338048
H   -3.1857238  -0.0693121   1.2664218
O   -0.1226862   2.7536726   4.4015249
H   -0.1075512   3.5992937   4.8493497
H    0.7933247   2.4774134   4.3801682
O   -0.2080068  -0.7582058   2.7958650
H   -0.7383351  -0.9704965   3.5636774
H   -0.4850753   0.1241403   2.5497967
O   -0.7071488   1.9440885   1.6238948
H    0.1856064   1.9104145   1.2808126
H   -0.6256069   2.4036590   2.4593570
O   -0.9976114  -1.8249580   0.1538595
H   -0.0628472  -1.5449988   0.1489273
H   -1.1457635  -2.5548604   0.7843189
H   -1.5919836  -1.0728567   0.3362082
52
   Energy =    -992.6603208      kJ/mol
O   -2.9305386   1.5646761   3.7749931
H   -3.8618521   1.7844309   3.7603564
H   -2.4941587   2.3483335   3.4413692
O    2.2644905  -2.3760268   1.0587407
H    3.0938630  -2.1779404   1.4931993
H    2.4122252  -3.2208327   0.6340894
O    4.5705363  -1.4283447   2.5065373
H    4.2022779  -1.2985605   3.3802610
H    5.4502724  -1.7698327   2.6656026
O    0.4877349  -1.5671836   5.6651032
H    0.3909834  -2.2253232   6.3531022
H   -0.1485136  -0.8889769   5.8911004
O    0.5487692   2.6526429   4.7608030
H    1.4870868   2.5849776   4.9363957
H    0.1419763   2.0744942   5.4058726
O   -0.6131486   3.0452514   0.1757084
H    0.3345831   2.9997182   0.0508783
H   -0.7220164   3.3199364   1.0859541
O    3.4319847   2.2604436   4.7395519
H    4.1637618   2.7814842   5.0695069
H    3.6162621   2.1522647   3.8067119
O   -1.2606699   3.8462227   2.9165208
H   -1.4244210   4.7768880   3.0678449
H   -0.5869942   3.6144644   3.5555047
O    1.0890870  -0.3953047  -0.7136502
H    1.5290965  -1.0044773  -0.1210696
H    1.6230455   0.3982292  -0.6813483
O    3.1890183  -0.7215981   4.8959870
H    2.3205992  -0.9562876   5.2225150
H    3.2378181   0.2278183   5.0058886
O    0.6804147   0.9682415   2.3647675
H    0.4667289   0.0629107   2.5896359
H    0.5788063   1.4494277   3.1857346
O   -1.2729739   0.7185130   6.0819434
H   -1.9049619   0.9374622   5.3974701
H   -1.7429898   0.8745281   6.9008425
O    2.1596039   2.3638871  -0.5216610
H    2.6832638   2.8099839  -1.1869650
H    2.7717712   2.2011061   0.1956986
O    3.5209956   1.3128493   1.8657371
H    3.9897245   0.4836788   1.9585851
H    2.6058809   1.0912635   2.0369563
O   -0.0017130  -1.8455781   2.8110111
H    0.7563884  -2.1695760   2.3250493
H    0.2406253  -1.9504662   3.7308599
O   -2.2905758  -0.4968490   1.7688633
H   -2.5280745   0.1331032   2.4490147
H   -1.6263395  -1.0515664   2.1774339
O   -1.0995778   0.6124926  -0.1173090
H   -0.2627409   0.1575063  -0.3291512
H   -1.5483225   0.1941573   0.6415120
H   -0.9558947   1.5652385   0.0370156
52
   Energy =    -992.4928563      kJ/mol
O    3.5091096   2.4716188  -1.1035675
H    3.6594971   3.4114556  -1.2032756
H    3.2427587   2.1778458  -1.9745474
O   -0.8036931  -2.2133372   2.0988070
H   -1.2837990  -2.0831758   2.9163690
H   -0.0302441  -1.6562021   2.1838271
O    0.6385177  -4.4386416   0.8515253
H    0.1020316  -3.8095665   1.3334988
H    0.4069646  -5.2880547   1.2266678
O    4.5163363  -1.4673939   1.9786044
H    5.1415427  -1.5394014   2.6995643
H    4.9151271  -0.8384859   1.3775289
O    4.0919404  -0.9554388  -2.4031912
H    4.1335164  -1.9110398  -2.4340050
H    4.6715796  -0.7135378  -1.6811431
O   -0.1286510   0.8253579  -3.3502390
H   -0.3534708  -0.1042026  -3.3852321
H    0.8172489   0.8486742  -3.4937004
O    3.6982131  -3.8636792  -2.3804254
H    3.7462258  -3.9555354  -1.4290535
H    4.2376957  -4.5785580  -2.7177056
O    2.7557784   1.1942024  -3.6631542
H    3.0761073   1.4143695  -4.5376639
H    3.2592271   0.4202522  -3.4113770
O   -1.9126078  -0.8554214  -0.2592820
H   -1.7643539  -1.3918864  -1.0377917
H   -1.5734186  -1.3830858   0.4634712
O    3.4935963  -3.7929236   0.4474828
H    2.5981987  -3.9456070   0.7488166
H    3.8213101  -3.0947390   1.0140455
O    1.4448215  -0.9756191  -1.0674977
H    1.1408859  -1.8469978  -1.3208229
H    2.3113950  -0.8987969  -1.4662456
O    5.3903499   0.4018061  -0.0998211
H    4.8468903   1.1508341  -0.3436650
H    6.2873786   0.7324546  -0.1429758
O   -1.2359299  -1.8818128  -2.9312974
H   -1.8864186  -2.2520054  -3.5276807
H   -0.6344848  -2.6047875  -2.7540330
O    0.7013604  -3.7165540  -1.9745872
H    1.5974898  -3.9049838  -2.2526118
H    0.6409478  -4.0862645  -1.0939535
O    1.6755615  -0.7397139   1.7866818
H    1.6443756  -0.9135524   0.8461187
H    2.5738013  -0.9516394   2.0398697
O    1.1456876   1.9193721   0.5539440
H    1.9384912   2.1164312   0.0554648
H    1.3782382   1.1558722   1.0819965
O   -0.7033963   1.2013851  -0.9498718
H   -0.4239725   1.0898108  -1.8781278
H   -1.1527521   0.4019829  -0.6163736
H    0.0493780   1.4486000  -0.3803093
52
   Energy =    -992.4296223      kJ/mol
O    0.9252831  -1.3314592   3.0009740
H    0.8187601  -2.2824244   2.9879618
H    1.4504981  -1.1598483   3.7823511
O    3.9597092  -1.8820250  -0.8473252
H    4.8990501  -1.7107641  -0.9118199
H    3.6680332  -1.9630697  -1.7551843
O   -1.7699828  -0.2723614   2.5437871
H   -0.8608496  -0.4554938   2.7799877
H   -2.1021349   0.2614571   3.2652883
O   -2.1109678  -3.0202992   1.5044415
H   -2.1423830  -2.1799372   1.9612302
H   -1.4158100  -3.5074144   1.9463982
O    1.9270152  -3.8180499   0.2274298
H    1.2650123  -3.2086080  -0.0984291
H    2.7617946  -3.4107551  -0.0030167
O    2.7014847  -2.3563899  -3.4604935
H    2.2546833  -3.1844205  -3.2856079
H    3.1750683  -2.5077071  -4.2782178
O    1.2729212  -4.7392571  -2.7216110
H    1.4388763  -4.7723028  -1.7796884
H    0.3377547  -4.5491819  -2.7936275
O    2.0787359  -0.1779332   0.5720859
H    2.7305258  -0.7568891   0.1773312
H    1.7566563  -0.6625158   1.3318857
O   -1.9094222   0.7066167  -0.1938801
H   -2.5285857   0.1532157  -0.6695221
H   -1.9447036   0.3860404   0.7071400
O   -3.7444006  -0.8795041  -1.8356648
H   -4.6426621  -0.5516453  -1.8742140
H   -3.8295792  -1.7733687  -1.5046029
O    0.3603375  -4.1764844   2.6368805
H    0.4992799  -4.9822769   3.1341175
H    0.9405009  -4.2587697   1.8802493
O   -3.6415958  -3.6167343  -0.8584024
H   -4.3157246  -4.2808408  -0.7156997
H   -3.2037660  -3.5338912  -0.0114706
O    0.6461181  -0.3092253  -3.3044536
H   -0.1721844  -0.6416594  -3.6728552
H    1.2683507  -1.0277609  -3.4157394
O   -1.4749257  -3.7461503  -2.8991329
H   -2.2559092  -3.8793794  -2.3623219
H   -1.7050283  -3.0224002  -3.4814471
O   -0.3009147  -2.1499730  -0.6741282
H   -0.6442384  -2.6071566  -1.4415676
H   -0.9112887  -2.3705995   0.0291632
O   -1.9965778  -1.1358865  -4.1948302
H   -2.3797653  -0.8094119  -5.0087300
H   -2.6295377  -0.8952813  -3.5185742
O    0.4205709   0.6608074  -1.0510853
H    0.4949355   0.2307224  -1.9238295
H   -0.4934962   0.6191641  -0.7120679
H    1.0530201   0.2798397  -0.4130749
52
   Energy =    -992.2514240      kJ/mol
O    2.4904457  -3.7248028   0.4132092
H    2.7447271  -3.2370484   1.1963361
H    2.7350211  -4.6299799   0.6047520
O   -2.1262963  -3.0025917   1.8528392
H   -2.7666602  -3.6478023   2.1519856
H   -2.6336000  -2.2003777   1.7305817
O    3.5332143  -2.1409619  -1.8182226
H    3.2035037  -2.7975990  -1.2050588
H    4.1669160  -2.6135821  -2.3575772
O    3.6027849  -0.0797866   0.3185472
H    3.7518804  -0.7058661  -0.3897228
H    3.5910938  -0.6142645   1.1123028
O    0.2959893  -1.4458269   2.6984347
H    0.3313472  -1.0943751   1.8090064
H   -0.4590206  -2.0338664   2.6938786
O   -3.2531173  -0.3364299   1.4953314
H   -2.6374862   0.2639276   1.9153558
H   -4.1153623  -0.0308745   1.7764376
O   -1.1911712   1.2899145   2.6926382
H   -0.6135949   1.9505746   2.3108201
H   -0.6113101   0.5590076   2.9056816
O   -0.3050933  -3.4115398  -0.3834360
H   -0.8739736  -3.3319217   0.3819968
H    0.5774918  -3.4803993  -0.0199072
O    1.3345769  -0.6945558  -3.0684144
H    1.5309244   0.2341743  -2.9469269
H    2.0967662  -1.1494075  -2.7106035
O    1.8880353   2.1443061  -2.6241811
H    2.4198048   2.4226506  -1.8787974
H    2.1567475   2.7211645  -3.3389394
O    3.1568142  -1.9001928   2.5981294
H    2.2439927  -1.7338154   2.8324939
H    3.6105681  -1.9715834   3.4376900
O    3.1116548   2.7164959   0.0043893
H    3.9037764   3.2341625   0.1472731
H    3.3790050   1.8151273   0.1830223
O   -2.3723520  -0.0007380  -1.2839409
H   -1.9019875   0.8309136  -1.2294976
H   -2.7262133  -0.1338838  -0.4047903
O    0.5540792   3.3279641   1.3925075
H    0.5439780   4.1937822   1.8000712
H    1.4545076   3.2169912   1.0879340
O    0.6542968  -0.2237542   0.1280440
H    0.2860590   0.6000786  -0.1906278
H    1.6013646  -0.0885816   0.1027024
O   -0.6203060   2.2197151  -1.0566175
H   -0.3708426   2.7636722  -0.3098043
H    0.0870300   2.3425543  -1.6894189
O   -0.7287674  -1.6684993  -2.0788516
H   -0.5306828  -2.3324435  -1.3917371
H   -1.3552051  -0.9956907  -1.7516056
H    0.0875717  -1.2567611  -2.4198029
52
   Energy =    -992.0013718      kJ/mol
O   -0.4438368   3.4209111   2.3847242
H   -0.3728405   3.3718136   3.3378245
H   -0.4610582   2.5079148   2.0983808
O   -3.0291981   3.7777996   1.0636098
H   -3.3961856   4.6616186   1.0576483
H   -2.1922305   3.8689476   1.5186136
O   -0.2599189   2.7450036   5.2660253
H   -0.4833388   3.3020550   6.0114302
H   -0.9784785   2.1150894   5.2137627
O    0.3972371  -1.9843705   1.6648931
H    1.2934083  -1.8153423   1.3747933
H    0.4036214  -1.7729855   2.5982349
O   -3.5540001  -0.3476622  -0.5765377
H   -2.8925067  -1.0389096  -0.5978629
H   -4.2746240  -0.6892113  -1.1055902
O   -1.4050811  -2.3196703  -0.5178383
H   -0.8954215  -2.3505121   0.2915733
H   -1.5094887  -3.2368335  -0.7703495
O    0.7793481  -0.5806436  -1.5881428
H    1.5008151  -0.7901438  -0.9953137
H    0.0736164  -1.1708752  -1.3246643
O    0.2609679  -0.9094364   4.3407674
H    0.9305366  -0.2334410   4.4435255
H   -0.5677208  -0.4461381   4.4611042
O   -2.2561226   2.1902898  -1.2667147
H   -2.5376221   2.7704921  -0.5596259
H   -2.7138963   1.3670384  -1.0977422
O    2.2403001   1.3882233   4.5574200
H    2.7999571   1.2935304   5.3279189
H    1.5134803   1.9350894   4.8549458
O    3.3820991   1.3620752   1.8671229
H    4.2636221   1.7254589   1.9491037
H    3.0348184   1.3723183   2.7588305
O   -2.2296088   0.6943633   4.6669028
H   -2.6843587   0.7716327   3.8284022
H   -2.8695082   0.2861945   5.2498078
O   -3.4294924   1.0139023   2.0408813
H   -3.4893382   1.9299677   1.7705222
H   -3.7069155   0.5181623   1.2707322
O    1.5911862   3.0500576   0.2376658
H    1.0085768   3.3925107   0.9152670
H    2.2133320   2.4993254   0.7125130
O   -0.5931178   0.7847288   1.2170880
H   -0.2607679  -0.0949373   1.3948023
H   -1.5250363   0.7361833   1.4292732
O    2.8643770  -1.0912919   0.3822478
H    3.1332515  -0.3004025   0.8492079
H    3.6842122  -1.5448696   0.1873407
O    0.1945589   1.8215053  -1.4122642
H    0.7114258   2.2818080  -0.7244011
H    0.4113991   0.8705608  -1.4417683
H   -0.7631756   1.9631178  -1.2902965
52
   Energy =    -991.7950231      kJ/mol
O    2.5375916  -4.5351690  -2.0306365
H    2.9780783  -4.9012165  -2.7973384
H    1.6656934  -4.2978358  -2.3457837
O    2.9733896  -3.8119630   2.3607272
H    2.2864574  -3.6254409   3.0004028
H    3.7553263  -3.9722365   2.8886843
O   -0.1952360  -3.6009991  -2.3845919
H   -0.2688638  -3.4394176  -1.4442081
H   -0.4061544  -2.7599076  -2.7894745
O   -0.7851020  -0.7881844  -3.1988117
H   -0.5823548  -0.4072278  -4.0529878
H   -0.1289679  -0.4171867  -2.6091508
O    2.5052456  -2.2879130  -0.1176938
H    2.8734695  -2.6479332   0.6889336
H    2.7032298  -2.9443442  -0.7853402
O    0.7162474  -3.2302664   4.1150349
H    0.1184901  -2.5565035   3.7916451
H    0.7989648  -3.0480417   5.0508785
O   -1.4542511   0.1126707   0.5561337
H   -0.6356662   0.1379230   0.0610254
H   -2.1335723   0.0053436  -0.1093397
O    1.9355044  -5.8318584   0.5149138
H    2.1787456  -5.4836964  -0.3426806
H    2.3250371  -5.2214281   1.1406057
O   -1.9394909  -5.7206657  -1.0082084
H   -1.4333201  -5.3655095  -1.7386236
H   -2.5345205  -5.0126154  -0.7623308
O   -3.0999631  -3.1337761  -0.0813593
H   -2.1628684  -3.0494909   0.0935715
H   -3.3116104  -2.3745994  -0.6242290
O    1.0360259   0.0187165  -1.0801163
H    1.5956080  -0.6852379  -0.7527522
H    1.5765013   0.8055796  -1.0124105
O   -3.3025626  -0.6954177  -1.6875026
H   -2.6073480  -0.6690730  -2.3446433
H   -4.0387408  -0.2433673  -2.0992590
O   -1.2177800  -5.2510307   3.0615580
H   -2.0300593  -4.7465218   3.0225164
H   -0.5881117  -4.6598659   3.4737391
O   -0.2051633  -3.2200056   0.5507213
H   -0.4889487  -2.7269654   1.3202851
H    0.6946454  -2.9312932   0.3995901
O   -1.2746944  -1.6686718   2.8108731
H   -2.1317139  -2.0870941   2.8901920
H   -1.4097704  -0.9640235   2.1775671
O   -3.5602791  -3.5476230   2.7621441
H   -4.4586245  -3.6709211   3.0681252
H   -3.6404557  -3.4602852   1.8125152
O   -0.4661435  -6.2331996   0.9267420
H    0.4719842  -6.0330023   0.7477920
H   -0.7696894  -5.8039530   1.7488082
H   -1.0313995  -5.9890640   0.1697287
52
   Energy =    -991.6418787      kJ/mol
O   -0.4840586   1.0308762  -0.8319016
H   -1.1445200   0.6314289  -0.2661421
H    0.3440376   0.6514563  -0.5383908
O   -1.5713502   3.6479349  -0.1717037
H   -1.1987670   4.4116984  -0.6118154
H   -1.1053427   2.9024755  -0.5498286
O    1.8264400  -0.3293321   0.3822560
H    1.5483926  -1.2366039   0.2581641
H    2.7305625  -0.3108337   0.0690919
O   -3.5203751  -2.2498959   2.4078048
H   -3.7985204  -2.8186045   1.6901301
H   -4.3148709  -1.7823297   2.6647280
O   -4.7030617   2.3102887   2.6902210
H   -3.7527088   2.3410644   2.7985429
H   -5.0312957   3.0103943   3.2541055
O   -5.8123925  -0.4017683   2.6574800
H   -5.4995078   0.5005065   2.7195651
H   -6.5943606  -0.4226853   3.2087873
O   -5.8203639  -1.1108351  -0.1753090
H   -5.3691852  -1.9547843  -0.1815395
H   -5.8856859  -0.8808860   0.7513558
O   -0.6223658  -2.1547841   2.6513481
H   -0.3847141  -1.2504291   2.8551003
H   -1.5775673  -2.1700924   2.7079786
O   -4.3468505   2.7371247  -0.2563671
H   -4.5439424   2.6433518   0.6754122
H   -3.4653702   3.1090794  -0.2785815
O    0.4754944  -2.9846485   0.1599627
H    0.0783398  -2.7882548   1.0082250
H    0.9629160  -3.7952564   0.3055182
O   -4.2518017  -3.5643145  -0.1197820
H   -3.4782419  -3.4852309  -0.6776371
H   -4.6028461  -4.4321380  -0.3185319
O    0.5293517   0.6215811   2.8556438
H    1.0826033   0.3847212   2.1115596
H    1.1418822   0.7414538   3.5811011
O   -1.8505330   2.2728298   2.4342795
H   -1.6261873   2.8377079   1.6950684
H   -1.0302217   1.8334993   2.6577284
O   -2.5195946  -0.3340289  -2.5366695
H   -1.7753903   0.1577266  -2.1899885
H   -2.3392274  -1.2426591  -2.2964399
O   -2.7285644   0.0472886   0.7105751
H   -2.5473784   0.7359026   1.3499761
H   -2.9563103  -0.7169955   1.2395862
O   -1.8290888  -3.0728464  -1.6871867
H   -1.5760402  -3.6298828  -2.4230726
H   -1.0601457  -3.0644273  -1.1175316
O   -4.5766896   0.5882831  -1.4821591
H   -4.4249751   1.4084496  -0.9757055
H   -3.7422426   0.2367405  -1.8458920
H   -5.0381926  -0.0812245  -0.9427518
52
   Energy =    -991.6418784      kJ/mol
O    2.4692576  -4.4875666  -1.9910155
H    3.1063559  -4.7776277  -2.6435657
H    1.6494918  -4.4030580  -2.4775271
O    2.9897271  -3.7668708   2.4089878
H    3.7777164  -3.8677710   2.9426013
H    2.2902377  -3.6074200   3.0423449
O   -0.1526744  -4.1138277  -3.2374612
H   -0.3510535  -4.4392033  -4.1153153
H   -0.3759576  -3.1838250  -3.2704901
O   -0.7901961  -1.2286607  -3.2227045
H   -0.2327252  -0.8771794  -2.5287748
H   -0.5602388  -0.7161396  -3.9974903
O    2.4655317  -2.2555445  -0.0754370
H    2.8318573  -2.6345215   0.7233328
H    2.6264663  -2.9155664  -0.7494715
O    0.7026272  -3.2913222   4.1781583
H    0.1230054  -2.5884983   3.8850227
H    0.7817531  -3.1584359   5.1225795
O   -1.6133023   0.4475992   0.8744994
H   -1.7242873   1.3795073   1.0617984
H   -2.1970560   0.2806889   0.1347535
O    2.0221366  -5.8129003   0.5637064
H    2.2206927  -5.4340474  -0.2923877
H    2.3837622  -5.1880813   1.1919416
O   -1.7233621  -5.4832719  -1.1500938
H   -2.3224355  -4.7855707  -0.8851872
H   -1.1911324  -5.0920261  -1.8425601
O   -3.0030506  -3.0124944  -0.0683049
H   -2.0652604  -2.9837919   0.1203136
H   -3.1730790  -2.2097752  -0.5608326
O    0.6548056  -0.1772130  -1.0074382
H    1.3092992  -0.7617437  -0.6255830
H    0.0721354   0.0382307  -0.2794748
O   -3.1075743  -0.4469281  -1.5069484
H   -3.8565289  -0.0877362  -1.9822373
H   -2.4580589  -0.6292097  -2.1857373
O   -1.2203593  -5.2993968   3.0551189
H   -0.5817351  -4.7241830   3.4759982
H   -2.0188366  -4.7743279   3.0042474
O   -0.2208652  -3.2370373   0.7020926
H   -0.4275246  -2.7115182   1.4747328
H    0.6323595  -2.9136214   0.4135428
O   -1.2457978  -1.6019844   2.9317214
H   -2.0831792  -2.0639884   2.9663029
H   -1.4100762  -0.8505061   2.3623847
O   -3.5065730  -3.5040157   2.7551562
H   -4.4096342  -3.6657715   3.0274918
H   -3.5573210  -3.4030097   1.8048543
O   -0.4156707  -6.1444280   0.8616488
H    0.5384236  -5.9767631   0.7442687
H   -0.7452893  -5.7510066   1.6915625
H   -0.9279797  -5.8307856   0.0926535
52
   Energy =    -991.5872444      kJ/mol
O    1.7488645   0.3253765  -0.0431853
H    2.6810229   0.3477603   0.1722927
H    1.3625683  -0.2430514   0.6227848
O    0.0382916   2.6790228   0.2206923
H    0.6847559   1.9770646   0.1486524
H    0.5283810   3.4206655   0.5751351
O    0.4819505  -1.4179222   1.8504165
H    0.3419961  -2.1651782   1.2691485
H   -0.3808450  -1.2404444   2.2244979
O   -3.9384135  -2.4619036  -1.6436313
H   -3.8070570  -2.9034921  -0.8048248
H   -3.4096035  -2.9634383  -2.2638523
O   -4.1508046   2.2679655  -1.2281225
H   -4.8187043   2.9526025  -1.2602706
H   -4.5337515   1.5367057  -1.7123353
O   -5.1041311  -0.0786457  -2.6818700
H   -5.9959661  -0.1928551  -3.0096472
H   -4.8971426  -0.9101590  -2.2557332
O   -2.7180040  -0.5685413  -4.4207879
H   -2.5804793  -1.5057884  -4.2847512
H   -3.5246631  -0.3730938  -3.9443924
O   -3.1947535  -3.4745043   1.0064474
H   -3.6310847  -4.1293555   1.5510906
H   -3.0476420  -2.7336222   1.5940724
O   -1.4518714   2.6824143  -2.2745599
H   -0.9326188   2.7584139  -1.4742774
H   -2.3554987   2.6098354  -1.9678983
O   -0.5388500  -3.2437361  -0.4190206
H   -0.8421196  -2.3700711  -0.6651677
H   -1.2780526  -3.6307594   0.0496411
O    0.6410991  -3.4073321  -3.0256748
H    1.3354465  -4.0451625  -3.1897032
H    0.3848061  -3.5606359  -2.1164647
O   -2.4570169  -1.0973298   2.5623630
H   -2.7214571  -0.9003979   3.4607730
H   -2.5431685  -0.2643338   2.0991711
O   -2.4423058   1.2911566   0.9618333
H   -3.0901720   1.7038610   0.3910482
H   -1.6579504   1.8305345   0.8632972
O    1.1594428  -0.5075478  -2.7892107
H    1.3286300  -0.3223839  -1.8656625
H    1.0530030  -1.4578411  -2.8274789
O   -1.6725878  -0.5879673  -1.2217396
H   -1.8982511   0.0132878  -0.5122188
H   -2.4790860  -1.0754743  -1.3883193
O   -2.2111931  -3.3767279  -3.8206368
H   -2.3781567  -4.0429265  -4.4870854
H   -1.2711243  -3.4369794  -3.6518419
O   -0.7604873   0.7680600  -3.6862953
H   -1.0277641   1.4962966  -3.0943324
H   -0.0428464   0.2366306  -3.2928998
H   -1.5233242   0.2097529  -3.9282845
52
   Energy =    -991.4463778      kJ/mol
O    0.8032805   2.0382992   1.6540043
H   -0.0641033   1.7638846   1.3570309
H    0.7302199   2.0728971   2.6075852
O    0.1232151   4.5852667   0.3773065
H    0.8085593   5.2485604   0.2985916
H    0.5563313   3.8417424   0.7961539
O   -0.1740712   2.0334579   4.4641416
H   -0.9755285   2.5523359   4.5295868
H    0.2538900   2.1455153   5.3127543
O   -4.7744749  -0.2812752   1.3764861
H   -4.2883980  -1.0391505   1.0521318
H   -4.9167521   0.2617548   0.6014204
O   -3.9153438   3.9087536  -1.1625740
H   -3.6184596   4.0822324  -0.2694804
H   -4.3256911   4.7269629  -1.4418585
O   -5.1193239   1.2556115  -1.1430293
H   -5.9536204   1.2791666  -1.6112661
H   -4.7941849   2.1545927  -1.1873998
O   -2.9515911  -0.5090667  -1.9655837
H   -3.6778105   0.0757788  -1.7501484
H   -2.9954626  -1.1992865  -1.3041284
O   -4.3819249   0.7553639   3.9888642
H   -4.6554072   0.4327932   3.1303731
H   -5.0354801   0.4071049   4.5950263
O   -1.1098682   3.1574446  -1.8759624
H   -0.6416478   3.6512700  -1.2030900
H   -2.0259388   3.4114332  -1.7657095
O   -1.6748098  -0.2525303   3.2799775
H   -2.5564771  -0.1099138   3.6237428
H   -1.1299083   0.3797284   3.7481468
O   -0.5075713  -2.1428108   1.4995747
H   -0.8409250  -1.5806477   2.1986449
H   -0.0235047  -2.8309008   1.9557139
O   -2.8589376   3.2201802   4.1955980
H   -3.2825206   3.8318970   4.7974546
H   -3.4497973   2.4680593   4.1631917
O   -2.6024073   4.0393762   1.3698094
H   -2.6651536   3.9108394   2.3160612
H   -1.7099192   4.3550324   1.2295327
O    0.8559693  -0.2670391  -0.3279680
H    0.4497511  -0.9246003   0.2363469
H    1.1537040   0.4145561   0.2742223
O   -1.8654541   1.2445557   0.6518254
H   -2.0785382   0.7037374   1.4120635
H   -2.2376245   2.1022512   0.8560286
O   -3.1121704  -2.4544488   0.1948812
H   -2.2449002  -2.4839295   0.5983964
H   -3.3419251  -3.3726134   0.0533263
O   -0.7889049   0.6968477  -1.9357329
H   -0.9113230   1.6606528  -1.8447435
H   -0.1732615   0.3524625  -1.2615166
H   -1.6435905   0.2267875  -1.9085010
52
   Energy =    -991.3955003      kJ/mol
O   -1.0875728   3.1461060   1.9828565
H   -0.3943545   3.6581421   1.5667812
H   -1.6328878   3.7961811   2.4254457
O    4.6740184  -0.3178005   3.8787195
H    5.2220831  -0.2767157   4.6621660
H    4.2437816   0.5362573   3.8422116
O    4.8891100  -0.6042854   0.9274969
H    4.6182514  -1.5098303   0.7775796
H    5.0138794  -0.5451541   1.8744855
O    3.9085975   4.0070245   1.0072172
H    4.6251384   4.6407772   0.9793274
H    4.1780477   3.3140309   0.4047159
O    0.7375624   1.8854016  -0.9833491
H   -0.1594873   1.6459839  -0.7513315
H    0.8588742   2.7558045  -0.6044909
O   -0.6098311  -1.4687093   0.6770631
H   -1.0625119  -0.6684601   0.4114837
H    0.0660151  -1.5939369   0.0111793
O    2.5368085   0.3849461  -2.5779909
H    2.5689792   0.5978156  -3.5104623
H    1.8729823   0.9743015  -2.2204349
O   -1.8948476   1.0734139   0.0880102
H   -2.8104399   1.1160506  -0.1871699
H   -1.8212581   1.7319380   0.7785041
O    2.5381899  -2.2135141   3.2594365
H    2.8308464  -2.5721293   2.4218217
H    3.2461326  -1.6293794   3.5304623
O    4.5318685   1.7889005  -0.7092020
H    4.8290736   1.0268714  -0.2123800
H    4.0231624   1.4206224  -1.4313105
O    2.0529384   0.2813282   1.1402579
H    2.9353536   0.0028068   0.8960848
H    1.7452642   0.7883296   0.3891670
O    1.0767279   4.4070276   0.4974049
H    2.0134859   4.3640289   0.6884202
H    0.9580663   5.2548735   0.0697040
O    3.3864188  -3.1249268   0.6173091
H    3.6089246  -4.0336503   0.4159037
H    2.7419935  -2.8830160  -0.0475566
O    1.4603504  -2.0791668  -1.3412368
H    1.8371846  -1.3315046  -1.8047542
H    1.1387963  -2.6541474  -2.0353920
O    3.0966720   2.0647423   3.1913522
H    2.7817452   1.5197855   2.4704539
H    3.4695846   2.8354970   2.7638892
O    0.2845216   1.2443770   3.7580076
H    1.1754603   1.5936696   3.7666257
H   -0.2088208   1.8596190   3.2158435
O    0.3402796  -1.1064635   2.9539325
H    0.0026642  -1.2098179   2.0442516
H    1.2252969  -1.5058164   3.0511303
H    0.3421034  -0.1696835   3.2271091
52
   Energy =    -991.3621103      kJ/mol
O    0.3281718  -3.8290367  -1.1563799
H    0.5937465  -3.6152553  -0.2621658
H    0.8836593  -4.5689665  -1.4008974
O    0.3469066  -1.2124892  -2.4412512
H    1.0562723  -1.1477052  -3.0803558
H    0.3982261  -2.1112757  -2.1165969
O    1.0399349  -3.0163283   1.5215908
H    1.8054540  -3.3084808   2.0160386
H    0.8927248  -2.1179069   1.8165813
O   -4.6471689  -0.9319143   2.0783786
H   -5.0012086  -0.3041872   1.4487232
H   -5.1629184  -1.7262051   1.9406982
O   -2.9839987   1.6309961  -1.4539240
H   -2.8100810   2.5225713  -1.7550842
H   -2.1968166   1.3840693  -0.9689263
O   -5.4624748   0.7086653  -0.2229084
H   -4.6792945   1.0669292  -0.6401936
H   -6.1273299   1.3872122  -0.3386368
O   -5.8260516  -2.0127057  -1.2334451
H   -5.9328098  -2.5167939  -0.4270029
H   -5.7561887  -1.1042621  -0.9406984
O   -2.2853353  -1.0141566   3.6930564
H   -3.1075136  -0.9143827   3.2135573
H   -2.5273224  -0.8942542   4.6111615
O   -2.4330685  -0.7363309  -3.2077072
H   -2.6580265   0.0516370  -2.7133877
H   -1.5051837  -0.8790070  -3.0218992
O   -1.5960060  -3.7946344   2.8235122
H   -1.8667968  -2.9340820   3.1428445
H   -0.7642336  -3.6341458   2.3782602
O   -3.5753840  -5.1283475   1.2460366
H   -2.9217869  -4.7030718   1.8008364
H   -3.5676415  -6.0436835   1.5252343
O    0.2256910  -0.3462439   2.4106436
H   -0.5956730  -0.4813254   2.8828356
H    0.7160997   0.2699817   2.9543500
O   -0.6617281   0.4443016  -0.2684588
H   -0.2584572   0.2534002   0.5781701
H   -0.1470334  -0.0600510  -0.8981961
O   -2.5060865  -4.5604961  -1.4375964
H   -2.8472097  -4.7295016  -0.5595740
H   -1.5993797  -4.2898837  -1.2944078
O   -2.6605638  -1.7520383  -0.0236312
H   -2.0378900  -1.0273584  -0.0781054
H   -3.2721574  -1.4912225   0.6646854
O   -5.9410943  -3.4472004   1.2976999
H   -5.2235081  -4.0803838   1.2977030
H   -6.6987376  -3.9436799   1.6064652
O   -3.7859609  -2.6968047  -2.4785336
H   -3.2289150  -1.9296777  -2.7096212
H   -3.2672375  -3.3878466  -2.0251323
H   -4.5581442  -2.4267876  -1.9465474
52
   Energy =    -991.2405613      kJ/mol
O   -2.6294679   5.6259203   1.4596963
H   -2.5854444   5.3132488   2.3631064
H   -2.7548573   6.5713355   1.5391881
O   -2.3801855   4.3784420   4.0807329
H   -2.2430046   4.7928874   4.9323593
H   -1.6092972   3.8251191   3.9565705
O    0.0703200   4.6993496   0.4846364
H    0.0534918   4.5629531  -0.4624454
H   -0.8191734   4.9771304   0.7025596
O   -0.8237435  -0.3031703  -0.5546831
H   -0.0180294   0.1485476  -0.8049370
H   -1.3978834  -0.2075917  -1.3143405
O   -1.9014145  -0.1006859   3.9139331
H   -2.0115408  -0.6932388   3.1705594
H   -1.9167484  -0.6729450   4.6808331
O   -2.2116520  -1.7151062   1.5026387
H   -2.1407261  -2.6676341   1.4433817
H   -1.6219053  -1.3882065   0.8235314
O   -4.4498385  -0.2533468   0.1441192
H   -3.8084012  -0.7830822   0.6171835
H   -4.0765645  -0.1499839  -0.7310001
O    1.5874824   1.3266627  -1.0202545
H    1.7691382   1.7118829  -0.1632494
H    2.4017857   0.8860526  -1.2623789
O   -4.0166922   1.9300271   3.6196203
H   -3.5708112   2.7493183   3.8336373
H   -3.3525801   1.2539416   3.7527172
O    0.3619272   3.7007053  -2.3174740
H    0.8532272   4.0831113  -3.0442760
H    0.8785024   2.9396843  -2.0531857
O   -2.4187854   2.9252481  -1.8142936
H   -2.2416677   2.6784101  -0.9067962
H   -1.5784694   3.2422979  -2.1447472
O    1.8375557   2.7473121   1.5611737
H    1.3113780   3.4834382   1.2495542
H    2.6429359   3.1491415   1.8863616
O   -0.4739990   2.3862149   3.3935353
H    0.3764610   2.3453786   2.9566126
H   -0.6670977   1.4785260   3.6273406
O   -4.5461492   3.9594945   0.0298968
H   -4.0466798   3.7493320  -0.7589082
H   -3.9807207   4.5564421   0.5195859
O   -2.1005062   1.9265108   0.8963619
H   -1.5725869   2.1687510   1.6569354
H   -1.6604016   1.1577281   0.5342398
O   -3.0722193   0.1540402  -2.4100715
H   -3.4311578  -0.0329332  -3.2772827
H   -2.9586335   1.1041939  -2.3975174
O   -4.9561068   1.8744746   1.3237606
H   -4.5450103   1.9051395   2.2082068
H   -4.7454696   2.6749369   0.8069650
H   -4.7017397   1.0646334   0.8424704
52
   Energy =    -991.0969010      kJ/mol
O   -1.7057981  -0.4964645  -4.4102612
H   -1.7666610   0.3845136  -4.7790764
H   -0.7847342  -0.7356126  -4.5117538
O   -1.9462296   2.3753141  -5.0487331
H   -1.1794350   2.5402908  -4.5004084
H   -1.7950185   2.8983536  -5.8357631
O    1.0424505  -1.3373139  -4.2594572
H    1.6134288  -0.7554681  -3.7581683
H    1.6210917  -1.7436052  -4.9044015
O   -1.4491799  -0.4082260   1.0476530
H   -2.0921838  -1.1120157   1.1317794
H   -1.8943580   0.3655495   1.3925288
O   -2.4577683   3.3215786  -0.8576182
H   -1.7033852   3.8753708  -1.0577969
H   -2.1973153   2.4477142  -1.1480944
O   -3.1444233   1.9536881   1.6441471
H   -2.9430734   2.5788149   0.9480681
H   -3.3889375   2.4984042   2.3920430
O   -4.9312107   0.1698459   0.1576882
H   -4.6014771  -0.6831755   0.4396128
H   -4.4208498   0.8027720   0.6624530
O    1.2401562  -0.8018604   0.0939363
H    0.4195342  -0.5910246   0.5388848
H    1.7919152  -1.1829028   0.7767393
O   -4.2255070   2.4991609  -3.1965987
H   -3.8104164   2.9740193  -2.4768345
H   -3.5545618   2.4626376  -3.8780309
O   -0.3303863  -2.4379259  -1.8523280
H    0.1136580  -2.2308292  -2.6743906
H    0.2163691  -2.0368591  -1.1770094
O   -2.8641527  -3.6553658  -1.5239327
H   -1.9579770  -3.3682820  -1.6347471
H   -2.8485453  -4.5872499  -1.7411877
O    2.3388461   0.4340574  -2.3331573
H    2.0672805   0.0918654  -1.4816832
H    3.2586821   0.6699150  -2.2143122
O    0.0641290   2.3535315  -2.9497583
H   -0.5266691   1.7418507  -2.5108330
H    0.9305370   1.9576668  -2.8576731
O   -4.0415069  -1.6373381  -3.3176670
H   -3.2654113  -1.3602400  -3.8042301
H   -3.7324000  -2.3506711  -2.7595808
O   -1.9454762   0.6128323  -1.6697751
H   -1.8520989   0.0084526  -2.4058846
H   -1.7623098   0.0791228  -0.8968227
O   -3.6681679  -2.3429458   0.9302644
H   -3.4710958  -2.8811692   0.1638902
H   -4.0507603  -2.9536293   1.5599786
O   -5.0717825   0.3534220  -2.2966827
H   -4.6533587  -0.4231578  -2.7138528
H   -4.9993033   0.3155938  -1.3243137
H   -4.7031306   1.1859960  -2.6475416
52
   Energy =    -991.0799156      kJ/mol
O    2.9135899  -1.4366842  -2.5869008
H    2.3361816  -0.7787057  -2.2002287
H    3.6922348  -0.9468393  -2.8507477
O    1.8768824  -0.7317548   1.8075856
H    2.4284506  -0.5010612   2.5548501
H    1.0485997  -1.0099568   2.1979735
O    1.3830979  -3.3980277  -4.0944008
H    2.0023924  -2.8195224  -3.6498142
H    1.8696674  -3.7385910  -4.8448127
O   -1.1443896  -2.0095350  -3.7789113
H   -0.2810488  -2.3187557  -4.0525469
H   -1.0435606  -1.0616639  -3.6939105
O    0.9464074   0.0979215  -0.9997513
H    0.4843677  -0.7310669  -0.8766707
H    1.2923362   0.3104004  -0.1331272
O   -0.7335317  -1.6180464   2.7589989
H   -1.0744996  -1.3984266   3.6258088
H   -1.4845360  -1.5195187   2.1740749
O   -3.7800249  -0.1319934  -1.3405868
H   -3.0349409   0.2632204  -1.7928115
H   -4.4508669   0.5505161  -1.3423241
O    2.7030679  -2.8889925   0.0131605
H    2.8424201  -2.4485276  -0.8249462
H    2.4729559  -2.1845725   0.6187117
O    0.1525478  -5.3105078  -2.2348408
H    0.4533187  -4.6999403  -2.9075929
H   -0.8022118  -5.2789490  -2.2921937
O   -2.7697886  -5.3787502  -2.0948234
H   -3.1608369  -4.5585314  -2.3951125
H   -3.2137991  -6.0564730  -2.6041345
O   -1.3178683   0.7724899  -2.7638604
H   -0.5658738   0.7568232  -2.1721594
H   -1.2379757   1.6039451  -3.2309265
O   -3.7308586  -2.7941344  -2.7898562
H   -2.9435769  -2.5273494  -3.2640550
H   -4.0201203  -2.0005125  -2.3400305
O   -0.6326035  -4.4433622   1.7942351
H   -0.6333243  -3.5690708   2.1834207
H   -1.5318023  -4.5723590   1.4931495
O   -0.5267333  -2.3997582  -0.8885944
H   -0.8283384  -2.3796714  -1.7966044
H   -1.3196072  -2.2656816  -0.3697248
O   -2.8466130  -1.8149716   0.8405807
H   -3.2494882  -2.6773244   0.7411295
H   -3.2936861  -1.2659421   0.1967301
O   -3.3250477  -4.6911256   0.7094918
H   -3.9906996  -5.2669088   1.0853008
H   -3.1980936  -5.0202733  -0.1801125
O    1.0529044  -4.7286148   0.0013781
H    0.6676356  -4.9027804  -0.8780649
H    1.6741519  -3.9766382  -0.0263396
H    0.3576343  -4.5895450   0.6717845
52
   Energy =    -990.9709964      kJ/mol
O    1.8801880   3.7689489  -1.3415567
H    1.7930384   3.1724488  -0.5982909
H    2.6320185   4.3184308  -1.1209400
O   -2.5729026  -2.4899415  -2.1801141
H   -2.9544378  -3.3668948  -2.2152560
H   -1.9151866  -2.4867506  -2.8752765
O   -0.5115306  -2.0628446  -4.1640669
H   -0.1642298  -2.6528968  -4.8327012
H    0.2469301  -1.8381177  -3.6254702
O    1.4129329  -1.2257056   0.4475928
H    2.0316029  -1.6873793   1.0132395
H    1.4635993  -0.3132078   0.7315504
O   -1.2729957   3.2241029   2.0431389
H   -1.5146550   3.8630432   2.7133682
H   -1.3475295   3.7027698   1.2178062
O   -3.9549060   3.5535696  -1.7653122
H   -3.1115286   3.9247458  -1.5068665
H   -3.7945098   3.1721825  -2.6282538
O    1.7943745   1.7979375  -3.5246693
H    1.8728465   2.4998156  -2.8788671
H    2.5198929   1.9475791  -4.1305420
O   -1.2132382   4.0862387  -0.7963687
H   -0.3669858   4.4414695  -1.0675131
H   -1.1740632   3.1615538  -1.0398324
O   -4.3816574  -0.2340386  -2.2855460
H   -3.7921956  -0.9877850  -2.3014330
H   -4.1044559   0.3026187  -3.0278462
O    1.5003614  -0.9653950  -2.5011777
H    1.5790378  -1.0333085  -1.5498370
H    1.7158410  -0.0533200  -2.6949272
O   -1.1585878   1.2975781  -1.4232234
H   -1.0512645   1.0957477  -2.3525228
H   -1.3377619   0.4515282  -1.0134094
O    0.9696128   1.6897855   0.6325980
H    0.4998164   2.1370222   1.3362470
H    0.3042043   1.5310037  -0.0366339
O   -3.5553812   1.8789446  -4.1364586
H   -2.6497682   1.6456253  -4.3396300
H   -3.9512115   2.0663398  -4.9873714
O   -0.8792094   0.9130557  -4.3249861
H    0.0111458   1.2562103  -4.2517484
H   -0.7642949  -0.0314806  -4.4274407
O   -1.4997360  -1.1088739   0.1540039
H   -1.8228043  -1.7249780  -0.5031825
H   -0.5837169  -1.3542479   0.2826583
O   -3.0192709   0.9617523   1.4178050
H   -2.4239792   1.6595639   1.6908212
H   -2.4429156   0.2465140   1.1492906
O   -4.4836715   1.4713459  -0.5029935
H   -4.2708011   2.3244241  -0.9262303
H   -4.4624030   0.7401235  -1.1487854
H   -3.8931922   1.2936958   0.2532871
52
   Energy =    -990.8702049      kJ/mol
O   -1.9758113   1.9873980  -2.0029883
H   -2.7401113   1.7299031  -1.4878250
H   -2.3017409   2.0494763  -2.9006338
O    1.5014645  -2.7327915   2.5048559
H    1.0467393  -2.5599394   3.3289908
H    1.9377914  -3.5731579   2.6436160
O   -0.0290605  -1.8350372   4.7797542
H   -0.1550512  -2.2575160   5.6291594
H   -0.9093141  -1.5756462   4.5082379
O   -3.4820762  -1.3183217   1.0782234
H   -2.5877468  -1.5908917   0.8739396
H   -3.9943117  -2.1255536   1.0352967
O   -2.3796967   2.9466320   1.5850575
H   -1.9231886   3.5170116   0.9668999
H   -3.0209806   2.4786638   1.0506307
O    2.0480704   3.1650000   0.1755518
H    2.1546667   3.0023854   1.1125923
H    1.1619059   3.5167039   0.0926773
O   -2.0205203   2.2008167   4.3395887
H   -2.4915260   2.7468721   4.9687376
H   -2.1986654   2.6052415   3.4907330
O   -0.6419241   4.1492111  -0.5107375
H   -0.6344954   4.9876158  -0.9721198
H   -0.9931600   3.5279457  -1.1483219
O    2.9387083  -0.4968837   1.3479010
H    2.4877600  -1.2169706   1.7883231
H    2.9584883   0.2061338   1.9969206
O   -2.4938887  -0.6897335   3.8803306
H   -2.8806411  -0.8247321   3.0154322
H   -2.4821806   0.2606721   3.9918805
O   -0.1424871   1.0007924   1.4742589
H   -0.8811182   1.6092655   1.4682767
H    0.1453648   0.9823269   2.3867563
O   -4.0570989   1.2546296  -0.1239980
H   -3.9519604   0.3792353   0.2481335
H   -5.0039583   1.3698261  -0.2017048
O    2.8147487   2.0662793   2.7986830
H    3.5394674   2.4373504   3.3016147
H    2.1590125   1.8368862   3.4568928
O    0.6758152   1.0443645   4.3443277
H   -0.1560080   1.4789913   4.5314668
H    0.5349667   0.1346128   4.6057943
O   -0.6198224  -1.6984177   0.6590250
H   -0.4534792  -0.8281283   1.0206569
H    0.0039027  -2.2680404   1.1088564
O    0.0944691  -0.0689917  -1.7195385
H   -0.6086959   0.5742762  -1.8068123
H   -0.2382130  -0.7029755  -1.0845280
O    2.1479785   0.7972937  -0.6087107
H    2.4225568   0.2328310   0.1383999
H    1.3210054   0.4731415  -1.0127238
H    2.0674564   1.7309612  -0.3367423
52
   Energy =    -990.8637612      kJ/mol
O    0.3677253   2.1135977   3.5528006
H   -0.4764265   2.4602779   3.8410224
H    0.7641239   1.7567555   4.3473967
O   -2.5298625  -1.0523018   1.3844540
H   -2.9047576  -0.9665902   0.5081217
H   -2.5781585  -1.9888597   1.5751841
O    1.4517739   4.4443848   2.0561879
H    2.3017506   4.7648387   2.3573527
H    1.2921910   3.6596395   2.5801720
O   -1.4731201   4.9801690   1.7270069
H   -1.5467992   4.2239689   1.1451272
H   -0.5320608   5.0847749   1.8659900
O   -3.7836537   1.4674542   2.1942921
H   -3.3507538   1.9356481   2.9079050
H   -3.3811406   0.5992275   2.1984116
O   -3.7748566  -0.3395137  -1.1885376
H   -4.2464787  -0.9495489  -1.7553542
H   -4.4367683   0.2963254  -0.9175527
O   -5.5590879   1.7174647  -0.0500477
H   -6.4924398   1.6665355   0.1551635
H   -5.1243381   1.6853686   0.8018993
O    0.0637074   0.2641983   1.3123046
H   -0.7814401  -0.1759123   1.4010716
H    0.1101283   0.8486436   2.0686908
O    1.0624106   3.6593567  -0.7390976
H    1.2243063   3.9916563   0.1436356
H    0.3990142   4.2479132  -1.0987610
O   -0.9486362   5.2327231  -2.0097030
H   -1.3237421   4.6564033  -2.6752872
H   -1.7070155   5.6049844  -1.5601102
O   -2.2931869   3.2655825   4.0009159
H   -2.1315073   3.9522459   3.3542287
H   -2.6732415   3.7256980   4.7490492
O   -3.2808965   6.1348868  -0.3434812
H   -3.5202634   7.0598786  -0.2892129
H   -2.7628196   5.9747841   0.4450711
O   -1.4008816   0.7864641  -2.5271193
H   -2.1908932   0.4511709  -2.1036674
H   -1.6984693   1.5527891  -3.0170568
O   -4.2075215   3.7357700  -1.7067237
H   -4.1221294   4.5643572  -1.2355520
H   -4.8173269   3.2213249  -1.1782024
O   -2.0233004   2.6071545   0.1077377
H   -2.6132555   2.9393530  -0.5686116
H   -2.6006840   2.1821997   0.7416879
O   -2.3582786   3.2230886  -3.8020304
H   -3.1248272   3.4199742  -3.2639872
H   -2.6359499   3.4209654  -4.6962310
O    0.4128140   1.2951007  -0.9111628
H    0.2322166   0.9089260  -0.0334161
H   -0.3304416   1.1433938  -1.5249559
H    0.6284437   2.2443540  -0.8432843
52
   Energy =    -990.7678585      kJ/mol
O   -3.3231160   1.4408695   2.8677171
H   -2.8515664   2.2216409   2.5780824
H   -4.2470852   1.6639596   2.7565283
O    1.7322627  -3.4079754   1.0892951
H    2.5782684  -3.1488722   1.4539746
H    1.8559904  -4.3179271   0.8199799
O    4.1167489  -2.0900398   2.1336125
H    3.7372925  -1.5749033   2.8452996
H    4.8976360  -2.4891980   2.5166780
O    0.2100861  -1.3132838   5.2276718
H   -0.5332381  -0.7233101   5.3511683
H    0.2648706  -1.8044807   6.0471689
O    0.0296971   2.7163840   4.3744843
H   -0.4878784   2.4221036   5.1237279
H    0.0300249   1.9700120   3.7755018
O   -0.1574764   2.7107281  -0.1117099
H   -0.6517487   3.1064114   0.6059118
H    0.7303200   2.6155754   0.2326952
O    2.9483028   2.4783515   3.8779870
H    3.5500778   3.0545397   4.3488641
H    2.0786821   2.7468270   4.1738448
O   -1.6583073   3.7974749   2.1843004
H   -1.0821002   3.6557429   2.9351323
H   -1.8732790   4.7293441   2.2197718
O    1.1875078  -1.0547008  -0.5974376
H    2.0700445  -0.6872179  -0.5534299
H    1.2493019  -1.8838539  -0.1235834
O    2.8517905  -0.5070551   4.1233916
H    1.9946457  -0.6999054   4.5028160
H    2.8967277   0.4487384   4.1063444
O    0.1587944   0.6718391   2.3850418
H    0.1337532  -0.2847226   2.3996632
H    0.9758925   0.8832776   1.9339369
O   -2.0270322   0.5581979   5.4098969
H   -2.7199916   0.4613385   6.0627956
H   -2.4893590   0.7718747   4.5996825
O    2.3915729   1.9836666   1.0550364
H    2.7524025   2.2354648   1.9048899
H    3.0312802   1.3692910   0.6956362
O    3.9481853  -0.1789287  -0.0672782
H    4.1884123  -0.8059674   0.6146050
H    4.7024581  -0.1645819  -0.6561057
O   -0.4582774  -2.1825474   2.5266001
H   -0.2453999  -2.1376433   3.4585432
H    0.2430486  -2.7107329   2.1457940
O   -2.4623051  -0.7029051   1.0547829
H   -1.9189426  -1.2858495   1.5846737
H   -2.7670955  -0.0353102   1.6690069
O   -0.8248292   0.3408116  -0.5200779
H   -0.6000828   1.2680473  -0.3153618
H   -0.0245938  -0.2154409  -0.5689868
H   -1.4673782  -0.0179996   0.1206802
52
   Energy =    -990.7474234      kJ/mol
O    0.2491254  -0.5968720  -6.2347873
H    0.3865920   0.3454048  -6.3300165
H    0.3738556  -0.9475304  -7.1164518
O    0.7755143   2.2693931  -6.0757566
H    1.1822127   2.3995578  -5.2193076
H    1.2755200   2.8323118  -6.6664918
O    1.3895346  -1.2275830  -3.6464616
H    2.1400240  -0.6878215  -3.3989246
H    1.2367016  -1.0175144  -4.5675287
O   -1.0335355   0.6316291   0.3264496
H   -1.7685485   0.0189449   0.3114427
H   -1.4393199   1.4946596   0.2466446
O   -0.6830346   4.4499528  -2.5257894
H   -0.4579990   5.3793367  -2.5639452
H    0.1516711   3.9963604  -2.6414247
O   -2.3020361   3.1755447  -0.4385294
H   -1.7828321   3.6484606  -1.0886288
H   -2.6975265   3.8623109   0.0979320
O   -3.9442254   1.2007854  -1.8321697
H   -3.8104561   0.4119733  -1.3070674
H   -3.4633726   1.8838680  -1.3652327
O    1.7159012  -0.2341791   0.3375240
H    0.8400688   0.1387219   0.4360826
H    2.0518147  -0.2964287   1.2314694
O   -1.8322145   2.9498976  -4.8378531
H   -1.5363206   3.4857604  -4.1022247
H   -1.0347611   2.7590270  -5.3312979
O    0.5464679  -2.5644640  -1.2363075
H    0.9511395  -2.2616533  -2.0489562
H    0.9003211  -1.9848956  -0.5619636
O   -2.0617251  -2.8568451  -2.3595903
H   -1.1883556  -2.8445445  -1.9685331
H   -2.2592395  -3.7860243  -2.4756304
O    3.2508678   0.4653103  -2.0673690
H    2.8499611   0.2407315  -1.2279112
H    4.1889376   0.3388391  -1.9263673
O    1.4324402   2.5388904  -3.2349940
H    0.7264197   1.9259954  -3.0306755
H    2.2147467   2.1379753  -2.8566888
O   -2.2349364  -1.2349936  -4.8007659
H   -1.3827974  -1.1427323  -5.2264398
H   -2.0654775  -1.7964490  -4.0445234
O   -0.6981444   0.6249760  -2.6205709
H   -0.1284996  -0.1033589  -2.8673185
H   -0.8043721   0.5359387  -1.6736605
O   -3.2864109  -1.1698667  -0.2856490
H   -2.9672094  -1.7965397  -0.9346811
H   -3.9027066  -1.6708303   0.2482670
O   -3.1713465   0.9781818  -4.1761556
H   -2.7515903   0.1209092  -4.3788228
H   -3.4338452   1.0313581  -3.2378314
H   -2.5931877   1.7237177  -4.4253429
52
   Energy =    -990.7166155      kJ/mol
O    2.9611676   1.0712109  -2.2068100
H    2.5426611   0.2373129  -2.4196895
H    3.7278742   1.1073274  -2.7783937
O    1.6099860   3.5658778   1.2180272
H    0.9176119   3.3307920   1.8354444
H    2.0113530   4.3487000   1.5947834
O    1.4270642  -1.3617314  -2.7086543
H    0.5911742  -1.0461485  -3.0515050
H    1.6938154  -2.0470829  -3.3210172
O   -1.1019462  -0.3171410  -3.6638375
H   -1.4644205  -0.4416139  -4.5407469
H   -1.3135227   0.5898276  -3.4436223
O    0.7366119   2.8515820  -1.4971953
H    1.0271418   3.2477572  -0.6759226
H    1.5083598   2.3923439  -1.8278868
O   -0.5355026   2.6868463   2.9752284
H   -1.2807057   2.3083715   2.5090949
H   -0.9292025   3.1928306   3.6857435
O   -3.8856303   1.2967183  -0.9290014
H   -4.7498706   1.6563077  -1.1280875
H   -3.2914946   1.7604537  -1.5187501
O    3.1673594   1.1406843   0.7031692
H    3.1748741   1.1110016  -0.2533420
H    2.7063791   1.9523853   0.9140954
O    1.1778129  -2.4935456   0.0030895
H    0.2561203  -2.7014448   0.1551155
H    1.1910021  -2.0800739  -0.8598812
O   -1.6501801  -3.1282504   0.4919896
H   -2.0906769  -2.6163139  -0.1860479
H   -1.9451661  -4.0264855   0.3436378
O   -1.8188611   2.3916511  -2.7184157
H   -2.0019444   3.1245307  -3.3059693
H   -0.9934238   2.6251048  -2.2941471
O   -2.8519672  -1.4730343  -1.4836511
H   -2.2430305  -1.2042985  -2.1712763
H   -3.3141133  -0.6695901  -1.2454292
O    0.3214481  -0.1554457   3.3878453
H    0.0906031   0.7712660   3.3264676
H   -0.5084764  -0.6173776   3.2708180
O   -0.0524887   0.3973799   0.0359558
H   -0.8466935   0.6281544   0.5174463
H    0.1812033   1.1956051  -0.4374107
O   -2.4843627   1.1214442   1.6013987
H   -3.0744485   1.1628152   0.8491099
H   -2.6051894   0.2394063   1.9524848
O   -2.2046189  -1.4993172   2.8303072
H   -2.6894762  -1.9934072   3.4910944
H   -2.0439773  -2.1305433   2.1291659
O    1.9821067  -0.8253241   1.6661023
H    1.2933902  -0.5553082   2.3024564
H    1.6247477  -1.4374534   0.9954475
H    2.4036032  -0.0500086   1.2496745
52
   Energy =    -990.6420607      kJ/mol
O   -2.7364980   3.8642101  -0.4932893
H   -3.2349343   3.0856098  -0.7406636
H   -3.2688746   4.5973956  -0.8012916
O    1.1831802   0.6033040   4.4154147
H    1.1438317   1.3800845   3.8578172
H    1.5334111   0.9226388   5.2468081
O    2.0772409  -1.3577410   2.4307650
H    2.7854356  -1.9053800   2.7690001
H    1.8729997  -0.7594148   3.1491956
O    2.3495643   2.9307267  -0.2027699
H    3.1625605   3.3384680  -0.5004869
H    2.5207771   1.9904907  -0.2527062
O   -1.4617507   0.3439138  -2.8763910
H   -1.4414355   0.5081306  -3.8189786
H   -0.9990317   1.0889105  -2.4933475
O   -4.3319218   0.3110848   1.4407034
H   -4.0801890   0.5358598   0.5451823
H   -3.8708217  -0.5079388   1.6208095
O    0.4405610  -1.6388628  -1.7322681
H   -0.1950110  -1.0929027  -2.1946825
H    0.7332737  -2.2725885  -2.3869149
O   -3.8426773   1.2420622  -1.2891854
H   -3.1584949   0.8560605  -1.8357643
H   -4.6485263   1.1168943  -1.7899764
O   -1.7123699   0.0812027   4.3915321
H   -0.7592779   0.1675119   4.3873199
H   -1.8844915  -0.7005503   3.8670442
O    2.3262957   0.0856671  -0.1635125
H    1.7925264  -0.4629460  -0.7379385
H    2.3230109  -0.3727411   0.6765485
O   -1.1235021   0.7642175   1.0471030
H   -0.8382073  -0.1469642   0.9822478
H   -0.8763970   1.1529572   0.2082516
O   -0.3202280   2.3913402  -1.2925653
H    0.5370087   2.7221056  -1.0250008
H   -0.9291452   3.0947270  -1.0682479
O   -2.7596960  -1.9195204   2.5119593
H   -3.1258633  -2.7663979   2.7660683
H   -1.9930602  -2.1389828   1.9828496
O   -0.3565462  -2.0973250   1.0287234
H    0.4680204  -1.9915101   1.5027954
H   -0.1007318  -2.1287192   0.1070810
O    0.7818169   2.5928021   2.3173909
H    1.4277821   2.8295618   1.6521654
H    0.2413715   1.9229915   1.8989129
O   -1.9802725   3.7376086   2.3187573
H   -1.0400057   3.5595173   2.3245056
H   -2.1978607   3.8465387   1.3932083
O   -3.1336112   1.6930921   3.1449301
H   -2.6618658   2.4695183   2.7888344
H   -3.5971544   1.2051336   2.4383823
H   -2.5303854   1.1090631   3.6421367
52
   Energy =    -990.6144795      kJ/mol
O    1.5659935  -0.3792926   0.9159582
H    1.2390024  -0.1546096   1.7868460
H    0.7837813  -0.6248728   0.4223130
O    2.0613053   1.5232836  -1.2624720
H    2.8783886   2.0189653  -1.2122151
H    2.0741184   0.9610378  -0.4881551
O   -0.7410089   0.1092135   2.9092497
H   -1.3504155   0.5937651   2.3527566
H   -0.8705707   0.4768219   3.7832801
O   -3.5356518  -3.6823241   1.2391394
H   -3.0927706  -4.3107153   0.6691990
H   -4.2183528  -4.1929263   1.6739451
O   -1.4158857   0.6952204  -3.9882812
H   -1.6692279   1.0151120  -4.8539246
H   -2.0380057  -0.0074405  -3.8009699
O   -3.2356288  -1.4537375  -3.1435136
H   -3.4632721  -1.3379777  -2.2212178
H   -4.0687267  -1.6453674  -3.5737194
O   -1.1894000  -3.5624526  -2.8563943
H   -1.8858133  -2.9110024  -2.9368449
H   -1.4518448  -4.1030313  -2.1115798
O   -3.5051047  -1.2437663  -0.3101960
H   -3.6322441  -1.9683655   0.3018847
H   -3.4082101  -0.4726215   0.2481931
O    1.2979050  -0.2611673  -3.4561759
H    0.4377944   0.0809091  -3.6991673
H    1.6159227   0.3438855  -2.7863795
O   -0.9689676  -2.7736438   2.4072046
H   -0.9621032  -1.8386974   2.6113601
H   -1.8749846  -2.9583922   2.1605218
O    0.5417829  -4.8219504   1.1709341
H    0.9490290  -5.4004432   1.8154091
H    0.0938742  -4.1577083   1.6943952
O   -2.5727891   1.3012159   0.9296489
H   -2.0386367   1.5916419   0.1906054
H   -3.1458571   2.0442313   1.1177246
O   -0.8759001   1.8986153  -1.3522937
H    0.0739290   2.0151257  -1.3422313
H   -1.0892524   1.7493048  -2.2731838
O    2.1482351  -2.9661194  -0.4355822
H    1.6824215  -3.6116179   0.0956434
H    2.1261783  -2.1647828   0.0871265
O   -0.5861135  -1.0297900  -0.8899359
H   -1.4690196  -1.2814183  -0.6197300
H   -0.6658450  -0.1102481  -1.1427932
O   -1.7877905  -5.2834065  -0.5412713
H   -0.9824476  -5.2410419  -0.0260245
H   -1.8598392  -6.2024703  -0.7981409
O    1.0919265  -2.6039266  -2.6443221
H    0.1773364  -2.9413575  -2.6873456
H    1.1384994  -1.6695663  -2.9217883
H    1.4746153  -2.7292985  -1.7554932
52
   Energy =    -990.5191571      kJ/mol
O    3.4619612  -4.3209221  -1.8893508
H    4.1710560  -4.7277249  -2.3868921
H    2.8114427  -4.0833437  -2.5498305
O    2.7406428  -4.2759726   2.5372464
H    3.2818275  -4.6687524   3.2218589
H    1.9442134  -3.9997954   2.9903221
O    1.3101258  -3.4811650  -3.7126031
H    1.3615662  -3.4874257  -4.6682003
H    1.1725656  -2.5615947  -3.4860667
O    0.7165408  -0.9538856  -2.6100440
H   -0.0643019  -0.4043154  -2.5459452
H    1.3866892  -0.4759129  -2.1218898
O    3.4421205  -2.4150437   0.3570386
H    3.6414107  -3.0286376  -0.3498116
H    3.4072505  -2.9588928   1.1437174
O    0.2151640  -3.3954472   3.7053379
H   -0.0907155  -2.5718055   3.3259921
H    0.0383085  -3.3082289   4.6418027
O   -0.0286380   1.0658679   0.2529064
H   -0.2826726   0.4809110   0.9664490
H    0.8845756   0.8427328   0.0737336
O    1.9485385  -5.7493577   0.1458643
H    2.4853791  -5.3435377  -0.5345500
H    2.2334461  -5.3302225   0.9576553
O   -1.1555699  -4.3867249  -2.3464613
H   -1.6867360  -3.6021532  -2.2116978
H   -0.3972100  -4.0802456  -2.8432631
O   -2.9374413  -2.1217664  -1.8264676
H   -3.6710166  -2.1543240  -2.4401927
H   -2.6095722  -1.2250947  -1.8922940
O    2.6327727   0.1692640  -0.6993772
H    3.0103217  -0.6053740  -0.2831512
H    3.3582943   0.7912078  -0.7509104
O   -1.7801280   0.5117632  -1.9513262
H   -2.1342240   1.3205785  -2.3204944
H   -1.2926430   0.7946776  -1.1779123
O   -1.6460076  -4.7378620   1.7724234
H   -2.2877646  -4.0538529   1.5823424
H   -1.0781833  -4.3546525   2.4406877
O    0.5077078  -2.6793183  -0.1286078
H    0.4376204  -2.1611383  -0.9301241
H    1.4400384  -2.6627811   0.0866535
O   -0.9405836  -1.2954159   1.9819532
H   -0.4954484  -1.7549654   1.2702509
H   -1.8703683  -1.4659723   1.8327477
O   -3.4840476  -2.5974447   1.0366455
H   -3.4170939  -2.4672066   0.0909148
H   -4.4249703  -2.6084476   1.2109864
O   -0.4861252  -5.5357705  -0.2514273
H   -0.9411306  -5.1793387   0.5347737
H   -0.7158702  -5.0300243  -1.0536889
H    0.4798871  -5.5685377  -0.1175169
52
   Energy =    -990.4024865      kJ/mol
O    2.4794504   2.6797632  -0.0990791
H    2.6929535   3.5040810  -0.5358488
H    1.5547809   2.7639228   0.1327715
O    3.9419837  -2.4402312   4.6790145
H    4.2827515  -2.0602713   3.8694720
H    4.7214823  -2.6356789   5.1986618
O    1.7537915  -4.0019928   3.5216739
H    1.7350518  -4.8903037   3.8772072
H    2.4924488  -3.5828827   3.9627900
O    3.8744897  -2.3214374  -0.6611934
H    4.3281879  -2.5745861  -1.4648880
H    3.3200096  -1.5858304  -0.9205876
O   -0.9571173  -0.1111919  -0.9723734
H   -1.4724564  -0.0975331  -1.7786552
H   -1.1166563  -0.9785156  -0.6006908
O    0.1212205   2.3602241   3.3856739
H   -0.2506850   1.5877839   3.8109663
H   -0.0707975   2.2377688   2.4561659
O   -1.1401381  -2.7571503   0.2256621
H   -1.7004739  -3.4736178  -0.0719104
H   -0.2577764  -3.1276737   0.2268718
O   -0.3770810   2.3342299   0.5080496
H   -0.6691139   1.5440750   0.0539315
H   -1.0552260   2.9828995   0.3204376
O    2.3973285  -0.0764003   5.4856233
H    1.4647464  -0.2753472   5.4046175
H    2.8378577  -0.8921406   5.2482352
O    1.5321945  -3.6449468   0.6069649
H    2.3349085  -3.3207736   0.1990271
H    1.7746847  -3.8054219   1.5187201
O    1.5792074  -0.2983637   2.1229654
H    0.9104852  -0.9374968   2.3682629
H    1.5730364  -0.3004088   1.1659863
O    1.9854488  -0.1453818  -0.8300998
H    2.2077843   0.7832142  -0.7658527
H    1.0608531  -0.1538735  -1.0768830
O   -0.4870643  -0.0409027   4.9462245
H   -0.6334446  -0.7995989   4.3815971
H   -1.1705045  -0.1031813   5.6132193
O   -0.4826082  -2.1891529   3.1057985
H    0.1601503  -2.8753446   3.2842744
H   -0.8642054  -2.4317888   2.2623753
O    4.3479862  -1.2039781   2.0711674
H    4.4635382  -1.6377761   1.2259939
H    3.4138845  -0.9995012   2.1098244
O    4.1489420   1.8013389   2.1296064
H    4.3746928   0.8820077   1.9891859
H    3.6794480   2.0567367   1.3357559
O    2.5020036   1.9078152   3.9962624
H    2.5242402   1.1077665   4.5544856
H    3.1180823   1.8319988   3.2433451
H    1.5952059   2.1040904   3.6939716
52
   Energy =    -990.4024863      kJ/mol
O   -5.0769560   0.8509457  -1.4399039
H   -6.0226241   0.9815769  -1.3728325
H   -4.9724103  -0.0947321  -1.5429328
O   -3.3499794   2.1391953  -3.4413370
H   -3.8154332   2.7002348  -4.0613682
H   -4.0132969   1.8918183  -2.7973916
O   -4.5365455  -1.9633060  -1.9840796
H   -5.1831953  -2.5228992  -2.4136735
H   -4.0262820  -2.5617708  -1.4388069
O    1.1952621  -1.9269212   1.1510172
H    1.8174165  -2.4860702   1.6159125
H    1.6371494  -1.0806802   1.0842105
O    1.0149600   0.8235851  -1.8597847
H    1.0885044   0.1753664  -2.5599668
H    0.2124995   0.5852971  -1.3959667
O    2.2682886   0.7695231   0.7708561
H    2.0410592   0.8789369  -0.1523160
H    3.1275109   1.1821076   0.8566610
O   -0.0167556   2.2882623   1.8178882
H    0.7160206   1.7402712   1.5375384
H   -0.6183297   1.6816578   2.2491548
O   -0.1037658  -2.9760236  -1.2746843
H    0.1725113  -2.5351256  -2.0778848
H    0.4600343  -2.6092329  -0.5939162
O   -0.8851292   3.1316144  -2.2307640
H   -1.6361952   2.7884881  -2.7145154
H   -0.2202067   2.4472027  -2.3036323
O   -2.7338393  -3.6266849  -0.4177778
H   -1.8593625  -3.5256393  -0.7931861
H   -2.8224911  -4.5675167  -0.2666892
O   -2.3523915   0.8036409   2.7939180
H   -2.6122026   0.7320833   3.7121930
H   -2.1931649  -0.0990586   2.5189056
O   -2.2843344  -0.6196259  -3.3265297
H   -3.0447375  -1.1424400  -3.0729479
H   -2.6458381   0.2394570  -3.5436539
O    0.4552726  -1.4243812  -3.7497865
H   -0.4724624  -1.2004025  -3.8204445
H    0.6868471  -1.7618863  -4.6148384
O   -3.8097088   2.3099239   0.7498834
H   -3.4961870   1.7144320   1.4302837
H   -4.1749277   1.7348011   0.0777970
O   -1.5599968   0.3271305  -0.5901054
H   -1.6026782  -0.3714344   0.0626094
H   -1.8667434  -0.0817999  -1.3991381
O   -1.6667982  -1.6679509   1.6008697
H   -2.0748180  -2.3859654   1.1173139
H   -0.7282187  -1.8478195   1.5502035
O   -1.5801594   3.2713031   0.1578692
H   -1.3162873   3.1675440  -0.7758284
H   -2.4655762   2.8945640   0.3200125
H   -0.9152983   2.8857537   0.7591154
52
   Energy =    -990.3895708      kJ/mol
O    4.3492143   1.0511121   1.1485954
H    4.2124806   1.8610653   0.6575445
H    5.1619391   1.1982682   1.6319945
O    0.3540099   2.8932533   3.3312300
H   -0.5404420   2.8042885   3.0027602
H    0.2485970   3.1637858   4.2431245
O    4.0526311  -0.8645963  -1.0630791
H    4.2446819  -0.3199968  -0.2999414
H    4.8269798  -1.4178895  -1.1635878
O    2.7961651   1.3905380  -2.4654286
H    2.2074411   1.1601358  -3.1838784
H    3.2675483   0.5802924  -2.2726821
O    1.1716580   4.1476925   0.7673711
H    0.9620814   3.9426592   1.6783542
H    0.3443540   4.4503447   0.3934447
O   -2.1720966   2.7995521   1.8156552
H   -2.0602090   3.4190435   1.0948481
H   -3.0195676   3.0269479   2.1976701
O   -1.5183479   4.5005707  -0.4515402
H   -1.8625450   5.2979766  -0.8534400
H   -1.5419189   3.8495098  -1.1525505
O    1.9196433   0.5213934   2.6737007
H    2.7117378   0.7787999   2.2023415
H    1.4998451   1.3492112   2.9068069
O    1.3659329  -1.8652266  -0.6867172
H    0.8954354  -1.7372986  -1.5101963
H    2.2576707  -1.5714883  -0.8721163
O   -0.2713831  -1.5563170  -3.0789349
H   -0.0170888  -0.7917732  -3.5953247
H   -0.2455701  -2.2841579  -3.6997670
O    3.7522998   3.3635322  -0.4498982
H    3.4743054   2.9258748  -1.2542777
H    2.9576581   3.7799752  -0.1167750
O    0.4734292   0.9897053  -4.2748913
H    0.4214171   1.3855534  -5.1446328
H   -0.1317948   1.5039904  -3.7409756
O   -1.8773828   0.0064437   1.0308224
H   -2.2127126  -0.1349372   0.1457141
H   -1.9986198   0.9429249   1.1862437
O    0.8074651   1.4241448  -0.3159332
H    0.9609255   2.2675826   0.1094065
H    1.5096548   1.3502845  -0.9619406
O   -1.3684300   2.0567900  -2.1376594
H   -1.9998985   1.3382320  -2.1098531
H   -0.6875087   1.8015988  -1.5155060
O   -2.7041542  -0.5831076  -1.7073232
H   -1.9943846  -1.0559081  -2.1415328
H   -3.4854182  -1.1057038  -1.8872429
O    0.3869764  -0.9229862   1.3734849
H    0.7852864  -1.2439180   0.5424990
H    0.9884615  -0.3149477   1.8432621
H   -0.4818754  -0.5087020   1.2133261
52
   Energy =    -990.2112765      kJ/mol
O   -3.0932415  -0.7581110  -4.2372784
H   -3.7585379  -0.5140343  -4.8804414
H   -3.5769160  -0.8550453  -3.4172089
O    0.0503796  -6.2596179  -1.2141337
H    0.1071397  -7.2149326  -1.2159454
H    0.2914762  -6.0069459  -0.3231340
O    0.7589024  -5.0925791   1.3275523
H    1.2249977  -5.4222275   2.0956267
H    1.2374054  -4.3023209   1.0777959
O   -3.9648045  -3.6153544  -0.1952173
H   -3.2703814  -3.5178633   0.4560302
H   -4.6557947  -4.0949434   0.2612672
O   -1.5632029   0.0121076  -0.8625346
H   -2.4780766  -0.2105809  -1.0336115
H   -1.2701365   0.4511017  -1.6608124
O    1.6074328  -1.0638112  -4.2246672
H    2.1100788  -1.3222448  -3.4523912
H    0.9383180  -0.4687537  -3.8869642
O   -0.3167989  -0.6709257   1.6521487
H   -0.7328010  -0.2806977   0.8836986
H   -0.4049131  -0.0067777   2.3355187
O   -0.6429361   0.7470881  -3.6052427
H   -1.4133155   0.3217553  -3.9813528
H   -0.5772675   1.5799836  -4.0719589
O    1.7146837  -4.8808401  -3.1795177
H    1.1989536  -5.3087630  -2.4963225
H    2.2558819  -4.2467884  -2.7094813
O   -1.7105393  -3.3043509   1.4846527
H   -0.9872226  -3.9303252   1.5132955
H   -1.2963132  -2.4529996   1.6241836
O   -0.2877060  -2.4642814  -1.8816860
H   -0.7852419  -1.7069625  -1.5738265
H   -0.9327397  -3.1692332  -1.9348431
O   -4.2158346  -1.0579535  -1.5789505
H   -5.0268571  -0.6381281  -1.2928729
H   -4.2123077  -1.9031775  -1.1301352
O    3.2016890  -2.5278344  -2.2136411
H    2.9161164  -2.4196320  -1.3066727
H    4.1554322  -2.4594227  -2.1743346
O    1.6671612  -2.4856313   0.2754781
H    1.3583839  -1.8059062   0.8742115
H    0.9986705  -2.5244146  -0.4082377
O   -2.1734629  -4.6995311  -2.2460217
H   -2.8002139  -4.5203275  -1.5453645
H   -1.5609906  -5.3282371  -1.8646325
O   -1.8589595  -3.3800193  -4.7488965
H   -2.2837394  -2.5319351  -4.6217487
H   -2.0831720  -3.8803082  -3.9644916
O    0.6206083  -3.2970625  -4.7514182
H    0.9998641  -3.9567587  -4.1405569
H   -0.3548215  -3.3145040  -4.7309689
H    0.9631872  -2.4026881  -4.5645496
52
   Energy =    -990.1811189      kJ/mol
O   -0.7592401   1.1153432  -2.8882872
H   -1.0558099   0.5366930  -2.1861037
H    0.0266621   0.6912972  -3.2323715
O    0.0700781   3.3994798  -1.3334723
H   -0.0016070   4.2386555  -1.7878914
H   -0.2581371   2.7574539  -1.9627010
O    1.8277541  -0.2057295  -3.4087178
H    2.4550775  -0.2098473  -4.1314207
H    2.2362887   0.3435229  -2.7399334
O   -2.1561593  -2.9996756   0.8670987
H   -2.9711968  -3.2024694   0.4083615
H   -2.4324897  -2.5097344   1.6413405
O   -0.9357342   1.0786546   2.6187308
H   -0.2130810   0.7009283   2.1177852
H   -0.5119556   1.5229848   3.3527837
O   -2.9479712  -1.0427084   2.9147757
H   -3.1995180  -1.1165961   3.8351648
H   -2.3065166  -0.3327057   2.8979409
O   -4.8606689  -0.5005392   0.7837373
H   -4.2897024  -0.6786215   1.5308218
H   -4.8575717  -1.3144822   0.2804099
O    0.6349594  -2.9267127   0.1870280
H    1.1146300  -3.7217827   0.4186120
H   -0.2596232  -3.0913720   0.4844510
O   -2.1987208   2.6843032   0.4684653
H   -1.4642951   2.9749722  -0.0718879
H   -1.7918859   2.1905758   1.1802026
O   -0.0855765  -2.3389816  -2.6510532
H    0.6098406  -1.7583417  -2.9594420
H    0.1827069  -2.5851730  -1.7660305
O   -4.5800001  -2.9316354  -0.8072881
H   -4.1205464  -2.7726217  -1.6315867
H   -5.2923224  -3.5265104  -1.0408945
O    2.4447709   1.5679676  -1.1295441
H    3.2615476   1.9991000  -0.8788410
H    1.8008595   2.2751727  -1.1625634
O    0.9101610  -0.0687765   0.7785564
H    1.5101642   0.3700739   0.1758478
H    1.0465483  -1.0018517   0.6153984
O   -3.7235533   0.6055541  -2.9508948
H   -2.9057034   0.9966865  -3.2574698
H   -3.5687887  -0.3378795  -2.9936980
O   -1.7341519  -0.3199874  -0.5042429
H   -0.8858918  -0.1664211  -0.0886426
H   -1.9889494  -1.1951230  -0.2125803
O   -2.9416183  -2.2434165  -3.0906414
H   -3.0606555  -2.6967978  -3.9249835
H   -1.9973642  -2.2683461  -2.9369729
O   -4.0322504   1.3836776  -0.6013235
H   -3.2612063   1.8406010  -0.2154510
H   -3.8489092   1.0867558  -1.5125913
H   -4.3228547   0.6415232  -0.0383478
52
   Energy =    -990.0837672      kJ/mol
O   -2.0341394   1.6024489   1.9317480
H   -2.1277935   0.9711510   2.6448701
H   -1.1381264   1.4793787   1.6189131
O   -2.8364151  -3.7505034  -2.4326009
H   -2.9839552  -4.6010977  -2.8456051
H   -1.8925933  -3.6096096  -2.5047167
O   -0.0824716  -2.7920600  -2.5492535
H   -0.0268683  -2.4536737  -1.6558028
H    0.7141018  -3.3109916  -2.6589446
O   -1.9511808  -2.5782321   2.2361614
H   -1.6440939  -3.2552738   2.8387918
H   -2.4136685  -1.9529467   2.7938123
O   -5.7108678   0.7779495   2.2209301
H   -6.5374886   1.0435849   2.6234064
H   -5.3598591   1.5830039   1.8407571
O   -4.2440546   2.5831267  -1.8472962
H   -3.3169863   2.4789795  -2.0607183
H   -4.2525535   2.7985692  -0.9148995
O    0.3362942   1.1837453   0.2698561
H    1.1995454   1.5962303   0.2473892
H   -0.0644253   1.4209094  -0.5662230
O   -4.2945447   3.0949562   1.0571290
H   -4.3035926   4.0019383   1.3623386
H   -3.4603880   2.7452462   1.3697577
O   -3.7371336  -1.1450508  -3.4704153
H   -2.8972224  -0.8483763  -3.8202504
H   -3.5614298  -2.0258720  -3.1400617
O   -0.0459096  -1.7723963   0.1160254
H    0.0942072  -0.8302680   0.2088302
H   -0.6249747  -2.0012605   0.8427689
O   -3.0180085   0.0446060  -0.3591606
H   -3.1902153  -0.8750479  -0.1580814
H   -2.7491965   0.4262760   0.4762551
O   -3.3701105  -0.4527993   3.6147124
H   -3.5300421  -0.4444187   4.5582180
H   -4.1812812  -0.1199588   3.2312148
O   -0.9397472  -0.5690624  -4.2539083
H   -0.5343793  -0.5533558  -5.1206733
H   -0.5158949  -1.2998918  -3.8043654
O   -1.3892301   1.4873307  -2.1779311
H   -1.1410895   0.9667017  -2.9416215
H   -1.9200391   0.8946671  -1.6461012
O   -3.8831547  -2.7229632   0.0619240
H   -3.2675198  -2.9117339   0.7698863
H   -3.5217881  -3.1790693  -0.6978343
O   -6.1138231  -0.9057711  -0.1786195
H   -6.0388959  -0.3733535   0.6130677
H   -5.4858413  -1.6163381  -0.0498379
O   -5.2412704   0.3110147  -2.1862843
H   -4.8362339   1.1779543  -1.9951121
H   -4.6311240  -0.2626447  -2.6871053
H   -5.5474567  -0.1252169  -1.3688874
52
   Energy =    -990.0715080      kJ/mol
O   -1.8208533  -3.2528285  -0.2384933
H   -1.6821291  -3.0506806  -1.1635571
H   -0.9763077  -3.0748601   0.1749330
O   -1.3342124  -2.2494044  -3.0037472
H   -0.8476065  -2.6425960  -3.7279476
H   -0.7893305  -1.5159194  -2.7192216
O    0.5967498  -2.4151867   1.1789085
H    0.9871732  -1.5769548   0.9323562
H    1.3447636  -2.9828577   1.3635065
O   -2.9729717   2.3520425   1.9031929
H   -2.8896839   1.5966575   1.3215504
H   -3.7272886   2.1472538   2.4553874
O   -2.3077742   2.1334646  -2.6972135
H   -2.8398217   2.6226520  -2.0699397
H   -2.2762489   2.6933694  -3.4726902
O   -3.9358534   3.4963741  -0.6764108
H   -3.5331976   3.3800408   0.1839299
H   -4.2230648   4.4092188  -0.6850925
O   -5.8268341   1.2631448   0.0178817
H   -5.7652496   1.2289207   0.9722859
H   -5.2708293   2.0009571  -0.2318040
O   -0.2870215   1.5172599   2.8509514
H    0.0312552   1.9830451   3.6239943
H   -1.1030705   1.9618742   2.6224050
O   -3.6727601  -0.4636470  -2.9712128
H   -3.2404133   0.3893116  -2.9339426
H   -2.9569376  -1.0909744  -3.0707601
O   -1.5883576  -1.1650615   2.7357746
H   -0.8933630  -1.7193067   2.3813087
H   -1.1549696  -0.3354665   2.9352694
O   -4.3481549  -1.5940557   3.2671750
H   -3.3972161  -1.4938123   3.2282146
H   -4.4954574  -2.2031151   3.9905006
O    1.2536327   0.4213094   0.6208306
H    2.1304887   0.8041660   0.6009395
H    0.8123463   0.8704818   1.3414981
O   -0.3511574   0.1570195  -1.8143838
H    0.2377736   0.4039786  -1.1016267
H   -0.7572154   0.9800193  -2.0857498
O   -4.5117673  -2.6515276   0.4981220
H   -3.6099676  -2.9094663   0.3081850
H   -4.4957871  -2.3829165   1.4165140
O   -2.6271484   0.0681782   0.1779785
H   -2.3433227  -0.5427234   0.8577531
H   -1.9607130  -0.0065410  -0.5047602
O   -5.4958414   1.0729324   2.9210725
H   -5.2164554   0.1747358   3.0972471
H   -6.2413275   1.2108979   3.5050821
O   -5.2053663  -0.8701840  -1.0723560
H   -4.5607437  -0.7292356  -1.7912307
H   -4.8922386  -1.5470269  -0.4430546
H   -5.4170484  -0.0335547  -0.6169136
52
   Energy =    -989.8595606      kJ/mol
O   -3.4163833   1.1108374   0.8083521
H   -3.9546295   0.3460001   1.0112468
H   -3.5515768   1.2574989  -0.1276310
O   -3.2907123   1.0859036  -2.1875813
H   -3.9037964   1.3059541  -2.8886925
H   -3.3208174   0.1308819  -2.1339309
O   -4.6547954  -1.5217020   1.2231232
H   -4.0913747  -2.1329364   1.6972548
H   -5.5293488  -1.6760470   1.5797535
O    1.8333361  -3.0703018   1.4967159
H    2.3521141  -2.4721039   0.9592404
H    2.4654927  -3.7126574   1.8185987
O    0.6500522  -1.0552133  -1.8536917
H    0.2532464  -1.8225004  -2.2655981
H    0.1382229  -0.9196128  -1.0565126
O    3.0777413  -1.0699701  -0.2467163
H    3.9031942  -1.0164319  -0.7279775
H    2.4035689  -1.0640730  -0.9259129
O    2.1869007   1.3892853   1.0825991
H    1.7704184   1.1446503   1.9087634
H    2.4956570   0.5611886   0.7154798
O   -0.7127520  -3.8970981   0.2749702
H    0.1896234  -3.6986577   0.5243520
H   -0.7022216  -3.8979505  -0.6819727
O   -0.4345005   1.7231646  -2.1245753
H   -0.0515192   0.8516367  -2.2226344
H   -1.3773057   1.5812793  -2.2072690
O   -2.6427117  -3.3611637   2.3066420
H   -2.0807079  -3.6505538   1.5881322
H   -2.8872868  -4.1680059   2.7594554
O    0.4542372   1.0510357   3.4233495
H    0.2125887   0.1253691   3.4478153
H    0.7171638   1.2538455   4.3208956
O   -3.0216761  -1.7544464  -1.3679462
H   -2.3102756  -1.4948531  -0.7828207
H   -3.7600112  -1.9291196  -0.7846780
O   -0.9501371  -3.4166405  -2.6684170
H   -1.0867692  -3.9905357  -3.4219601
H   -1.8092164  -3.0282529  -2.5041333
O   -1.3316925   2.7648731   1.8466317
H   -0.8962329   2.2254210   2.5063420
H   -2.1260775   2.2789305   1.6260333
O   -0.9336423  -0.4326053   0.4294763
H   -0.7256718  -0.8498323   1.2652520
H   -1.6856607   0.1271917   0.6216920
O   -0.2296890  -1.6819635   3.0101575
H   -0.9926366  -2.2596529   3.0162662
H    0.4711930  -2.2146343   2.6348209
O    0.3523290   2.6690960   0.0179496
H    1.1114522   2.1619398   0.3624932
H    0.0206165   2.2876592  -0.8167111
H   -0.3584060   2.7391017   0.6828862
52
   Energy =    -989.7727326      kJ/mol
O   -0.2936909  -3.8697411  -2.7334856
H    0.6233306  -3.5989059  -2.6938473
H   -0.2912127  -4.7716483  -2.4134721
O    0.5663028  -0.3292147  -0.1186265
H    0.3556406   0.5500704   0.1949503
H    1.4932135  -0.2845333  -0.3524882
O   -1.4815726  -2.8149138  -5.2037534
H   -1.8396434  -3.4727710  -5.7994552
H   -1.2466853  -3.3065854  -4.4170271
O    1.0005950  -1.2341525  -4.9316593
H    0.2541204  -1.7844539  -5.1678698
H    1.5342346  -1.7864309  -4.3606352
O    3.2076915  -0.2861694  -1.4039351
H    3.2559370   0.5139825  -1.9266975
H    4.0093051  -0.2795870  -0.8812271
O   -0.2821770   2.4438403   0.3435634
H   -0.2131961   3.0642750   1.0689279
H    0.1155502   2.8981012  -0.3989400
O    3.1973821   2.1988045  -2.9800063
H    2.4346434   2.7177694  -2.7255335
H    3.8960457   2.8419590  -3.0986347
O   -1.6541776  -1.8847707  -1.0455083
H   -0.9187531  -1.4432755  -0.6211453
H   -1.2493128  -2.5785076  -1.5657630
O   -2.7729709  -0.2534070  -4.7235520
H   -2.3460201  -1.0690367  -4.9849187
H   -2.2074653   0.4354630  -5.0721389
O   -1.2483927   2.0314335  -5.7176614
H   -1.3846639   2.2695589  -6.6344916
H   -0.3023942   1.9094425  -5.6398396
O    2.3898439  -2.7294598  -2.8132903
H    3.1749146  -3.2443417  -2.9987947
H    2.7091869  -1.9758454  -2.3173704
O    1.6021977   1.5375016  -5.5252396
H    1.5407081   0.5852018  -5.4531609
H    2.1765258   1.7957579  -4.8046134
O   -2.7411161   2.0695676  -1.3248664
H   -1.9988584   2.1985894  -0.7347324
H   -2.5880774   2.6860147  -2.0407039
O    0.5455795   3.2766426  -2.3607638
H    0.2497370   2.4029919  -2.6158380
H   -0.0757826   3.8718394  -2.7796925
O   -0.1815381   0.5217832  -2.8552739
H    0.0930095   0.1452768  -2.0193805
H    0.2110687  -0.0488973  -3.5156033
O   -2.2185542   3.8084654  -3.6068391
H   -2.8908800   4.4072519  -3.9313139
H   -2.0054675   3.2569753  -4.3593708
O   -3.0189455  -0.2034890  -2.2553581
H   -2.4563426  -0.8601921  -1.8032468
H   -2.8784708   0.6921448  -1.8943975
H   -2.8798728  -0.2223725  -3.2210122
52
   Energy =    -989.7284428      kJ/mol
O    0.0716757   4.8286511   0.1529487
H    0.1308381   5.6871567  -0.2657626
H    0.5364695   4.9342557   0.9828076
O   -2.4610333   3.4293523   0.5493779
H   -3.2006715   3.9991196   0.3392550
H   -1.6879805   3.9634940   0.3679028
O    1.4497335   5.0918805   2.7728916
H    1.0535222   4.4633759   3.3760912
H    1.3537939   5.9374237   3.2107311
O    2.3705961  -0.9133131   2.6527668
H    2.6386211  -0.1935724   3.2237196
H    3.0554303  -0.9578372   1.9857803
O   -2.3185284  -0.8471441   1.8642241
H   -3.0519362  -1.4339269   2.0476639
H   -1.5505893  -1.4181781   1.8578392
O    0.1326209  -2.4311063   1.7733456
H    0.1884432  -3.3553075   2.0153936
H    0.8715386  -2.0207949   2.2222291
O    1.3058475  -1.4396362  -0.8025993
H    2.2174678  -1.2919134  -0.5516458
H    0.9032249  -1.8271280  -0.0256847
O    2.8809187   1.5373339   4.1033871
H    2.0558946   1.9826798   4.2953599
H    3.4481072   2.2240703   3.7533276
O   -2.1641630   0.7542922  -0.5774199
H   -2.3282778   1.6391930  -0.2520460
H   -2.2656880   0.1936112   0.1914629
O    4.1609392   3.8526927   2.6205722
H    3.4009565   4.4313936   2.6787342
H    4.9103065   4.4236398   2.7888555
O    3.3974094   2.0034949   0.4817416
H    3.7782998   2.6165351   1.1101965
H    2.5481788   1.7720266   0.8573492
O    0.3452481   3.0433845   4.5200560
H   -0.3801805   2.6115337   4.0693793
H    0.0706186   3.0797451   5.4360843
O   -1.6590801   1.8376448   2.8726546
H   -2.0532016   2.3929367   2.2002185
H   -2.0090910   0.9643131   2.6976248
O    1.3329532   2.7398792  -1.5248375
H    2.1355200   2.5755898  -1.0301186
H    0.8799051   3.4204260  -1.0273893
O    0.7267329   1.1052108   1.2387379
H    1.1520673   0.4077472   1.7372220
H   -0.0223242   1.3614730   1.7764130
O    3.9866129  -0.8292528   0.1637559
H    4.8386060  -1.0714008  -0.1986298
H    3.9858947   0.1277116   0.1554001
O    0.0966769   0.5787612  -1.5827210
H    0.6006228   1.4108946  -1.5067069
H    0.6031217  -0.1760850  -1.2278880
H   -0.7766577   0.6527489  -1.1537710
52
   Energy =    -989.5573170      kJ/mol
O   -1.6226131   5.2946430   0.8271371
H   -0.7148535   5.0028274   0.7454824
H   -1.6548424   6.1169033   0.3385671
O   -2.3046288   5.1127406   3.6451852
H   -2.6074689   5.9514765   3.9925485
H   -2.1319931   5.2849356   2.7197680
O    1.0148499   4.2609820   0.5785896
H    1.1912134   3.7105938  -0.1841816
H    1.4848659   3.8350790   1.2952087
O    0.5449959  -1.9419471   1.2352607
H   -0.0831756  -1.8439542   0.5199641
H    0.9814699  -2.7750510   1.0583998
O   -1.8859052   1.1433006   5.6126440
H   -2.0685849   0.8050487   6.4890372
H   -1.6475470   0.3697408   5.1021131
O   -1.0944109  -0.7442336   3.5409385
H   -0.4793196  -1.3683585   3.1562543
H   -1.0051923   0.0424569   3.0033426
O   -3.3212094  -0.7861522   1.4843647
H   -2.7226460  -0.9258489   2.2178890
H   -2.7962608  -0.9764437   0.7071457
O    1.5897274   0.7709269   0.7505671
H    1.4365251  -0.1387602   1.0052235
H    1.9691330   1.1771823   1.5295788
O   -3.7146036   2.5757663   3.8333697
H   -3.1839822   2.0856917   4.4611586
H   -3.3183657   3.4466471   3.8130339
O    1.3848021   2.2388811  -1.6600093
H    1.6099982   1.6466427  -0.9427984
H    2.1551034   2.2313275  -2.2278385
O   -1.3693524   1.4129398  -1.9809534
H   -0.4593281   1.7088914  -1.9700178
H   -1.6536453   1.5456964  -2.8850576
O    2.2237006   2.6959566   2.8325791
H    1.5206214   2.8730661   3.4572095
H    3.0216754   2.9645173   3.2875106
O   -0.1854609   3.1887296   4.3147577
H   -0.7830158   3.9311581   4.2276983
H   -0.6423862   2.5801425   4.8950096
O   -3.1191283   3.0089202  -0.2449091
H   -2.6130378   3.7497188   0.0881693
H   -2.5002205   2.5204196  -0.7872849
O   -1.0808089   1.6825609   1.9013655
H   -0.2824899   1.5462878   1.3914951
H   -0.8184437   2.2786316   2.6025898
O   -1.5151680  -1.2764100  -0.7803895
H   -1.8352444  -1.8670865  -1.4619345
H   -1.4630353  -0.4222090  -1.2087282
O   -4.0167037   1.6006810   1.5846550
H   -3.8551325   1.9852450   2.4668063
H   -3.6184267   2.1473035   0.8812598
H   -3.7027092   0.6779983   1.5372239
52
   Energy =    -989.5520742      kJ/mol
O    3.7918318  -3.6890086  -0.3254533
H    3.4035393  -3.8429825  -1.1864831
H    4.7156004  -3.9134516  -0.4355810
O    1.6814032  -2.8634815   3.5316340
H    0.7419412  -2.7138248   3.6358705
H    2.0178743  -2.9068156   4.4264863
O    2.3670504  -4.0872288  -2.8518080
H    2.7169099  -4.2569227  -3.7262527
H    1.9242540  -3.2425010  -2.9306591
O    0.7178044  -1.8089325  -2.5528185
H    0.4804475  -2.0333121  -1.6532816
H   -0.0117318  -1.2752202  -2.8671104
O    2.5481319  -1.4248146   1.1016752
H    2.4509253  -1.7769814   1.9861980
H    3.0782862  -2.0753492   0.6416835
O   -1.2113333  -2.4368971   3.6214932
H   -1.6904675  -2.2092800   4.4180308
H   -1.5699916  -1.8551060   2.9516167
O   -1.6387165   1.0277739  -0.5380739
H   -0.6999326   1.0535089  -0.3540258
H   -1.9460447   1.9121903  -0.3400632
O    2.0483682  -5.0126309   1.5900455
H    2.6714118  -4.6299182   0.9726323
H    1.9542501  -4.3519732   2.2759934
O   -0.2796873  -5.1105799  -1.8913020
H    0.5496442  -4.7964650  -2.2510135
H   -0.9113483  -4.4266623  -2.1129152
O   -2.5216044  -3.3079768  -2.5647666
H   -2.9387560  -3.6575631  -3.3519293
H   -2.3466453  -2.3905731  -2.7735993
O    1.1513401   0.8903677   0.0073535
H    1.6533127   0.1507177   0.3491029
H    1.8102247   1.4739943  -0.3682826
O   -1.9378498  -0.4931303  -3.0131951
H   -1.9083207   0.0885049  -2.2538007
H   -2.1917717   0.0748816  -3.7403384
O   -2.0444177  -4.7207337   1.8739118
H   -1.7948822  -4.0430296   2.5018452
H   -2.6842021  -4.2950464   1.3035457
O    0.0325625  -2.6625900   0.1992318
H   -0.6924971  -2.1629447   0.5740577
H    0.8174427  -2.2649424   0.5756501
O   -2.2825615  -1.1836492   1.2772965
H   -2.1908514  -0.4114917   0.7194315
H   -2.9186388  -1.7344642   0.8213800
O   -3.8247487  -3.3167859   0.0399863
H   -3.4834421  -3.3876628  -0.8512698
H   -4.7520104  -3.5395472  -0.0401041
O   -0.1276085  -5.5663156   0.5376747
H   -0.1762776  -5.3280621  -0.4073397
H    0.7281041  -5.3033267   0.9259766
H   -0.8751417  -5.1876920   1.0376986
52
   Energy =    -989.5449277      kJ/mol
O   -2.4398075   0.6647608   2.0921236
H   -3.3547179   0.6960706   1.8131792
H   -2.1302210   1.5655940   1.9998900
O    3.6733346  -2.8165859   0.5783219
H    4.3445285  -2.5780985   1.2174414
H    3.9690657  -3.6538341   0.2213768
O    5.4561067  -1.7200971   2.5967650
H    4.9138281  -1.4601272   3.3412117
H    6.2696438  -2.0340918   2.9909935
O    1.0166267  -1.9874792   4.6756422
H    0.9606543  -2.6700504   5.3440843
H    0.1947598  -1.5040545   4.7574130
O    0.3805801   2.0868648   4.1006370
H    1.2352773   2.1803374   4.5208833
H   -0.0457062   1.3766465   4.5799294
O    1.1287553   3.1388987   0.1242913
H    0.3826946   3.2693610   0.7092906
H    1.8957759   3.2761058   0.6799035
O    3.2400030   2.3223120   4.5688052
H    3.7751949   2.7797608   5.2170039
H    3.4039011   2.7896424   3.7499089
O   -1.1298417   3.3094612   2.0348656
H   -1.5109066   4.1582414   2.2589482
H   -0.6295025   3.0589587   2.8112420
O    3.2217173  -0.2831156  -0.9538099
H    3.2703840  -1.1926124  -0.6600441
H    3.7933869   0.1938253  -0.3525009
O    3.6597534  -0.6558869   4.5581330
H    2.7833648  -1.0308796   4.6428363
H    3.5152603   0.2900317   4.5436078
O    1.8086993   0.6279520   1.9437353
H    1.2944291   1.0451194   2.6346396
H    1.5553893  -0.2942000   1.9800806
O   -1.3199994  -0.2575492   4.6941600
H   -1.7639312  -0.0488721   3.8724364
H   -2.0256717  -0.3267686   5.3368781
O    3.5427903   3.6109190   1.8347381
H    4.0739356   4.3619904   1.5708675
H    4.0547020   2.8487432   1.5647645
O    4.6043185   0.9475729   1.4196555
H    5.1339102   0.2409204   1.7884728
H    3.7132841   0.7569916   1.7122094
O    1.0959458  -2.2093427   1.7723479
H    1.9307565  -2.5424061   1.4436974
H    1.1282256  -2.3702735   2.7151685
O   -0.6833435  -0.6746892   0.1428471
H   -1.2971355  -0.2722397   0.7569684
H   -0.1855118  -1.2958335   0.6740672
O    1.0169900   0.8471759  -0.8539112
H    0.3437032   0.2826840  -0.4293886
H    1.0709936   1.7204751  -0.4219184
H    1.8875947   0.4068921  -0.8734853
52
   Energy =    -989.3934303      kJ/mol
O    0.0525439   0.0632287   1.2856872
H    0.2285216  -0.5533671   1.9961046
H   -0.8995912   0.1595557   1.2823632
O    0.0008619   2.9455633   1.8186469
H    0.8374517   3.4099575   1.8361615
H    0.2329882   2.0415945   1.6069656
O   -0.4983070  -1.8142969   3.6106671
H   -1.1517944  -1.3036403   4.0881976
H    0.1077564  -2.1190208   4.2857092
O   -4.2531236  -2.0603057   1.5139805
H   -3.4891802  -2.6329382   1.5798128
H   -4.5648520  -2.1788532   0.6169726
O   -4.3409381   3.9294723   1.9571279
H   -3.7644170   3.5253463   2.6053229
H   -4.5627813   4.7816133   2.3319514
O   -6.1330992   1.6841654   1.4134293
H   -5.6378780   2.4912487   1.5520791
H   -7.0482718   1.9637277   1.4009666
O   -5.0576458   0.7555122  -1.1804920
H   -5.4237215   0.9722321  -0.3232450
H   -5.0869127  -0.2002717  -1.2188559
O   -5.0818077  -0.1957225   3.5664923
H   -4.9804467  -0.9377980   2.9707564
H   -5.5083871   0.4788932   3.0385008
O   -2.1822757   3.5080200  -0.0615352
H   -2.9015932   3.7312819   0.5288781
H   -1.4308971   3.3746167   0.5159464
O   -1.7069956  -3.5383161   1.5726814
H   -1.6909046  -4.4390551   1.8955772
H   -1.2623682  -3.0321457   2.2523499
O   -2.0320672  -2.9468507  -1.2703052
H   -1.5923538  -3.6065683  -1.8062866
H   -1.8401260  -3.2038590  -0.3686642
O   -2.5455751  -0.1404305   4.9181138
H   -3.4242717  -0.1999725   4.5436832
H   -2.6867170  -0.1575940   5.8644941
O   -2.4208378   2.4208233   3.4101991
H   -2.3287474   1.7046830   4.0383024
H   -1.5306787   2.5813525   3.0976318
O   -0.9877537  -0.2047495  -1.5131254
H   -0.4579932  -0.1317131  -0.7194815
H   -1.3240375  -1.1005404  -1.4951522
O   -2.7826545   0.4905724   1.1388457
H   -2.8854635   1.0665095   1.8961951
H   -3.3288541  -0.2691568   1.3396661
O   -4.8505700  -2.1380264  -1.3827928
H   -5.3973722  -2.6518913  -1.9767637
H   -3.9605156  -2.4488924  -1.5471607
O   -2.7334623   1.5688557  -1.5064471
H   -2.0663533   0.8581240  -1.4615953
H   -3.6305085   1.2243112  -1.3367920
H   -2.5137828   2.3001318  -0.8988603
52
   Energy =    -989.2628393      kJ/mol
O    0.9942096   0.1813113  -0.9699582
H    0.4416328   0.3572722  -0.2086778
H    0.5617688  -0.5460474  -1.4169432
O    0.2132732   1.6985394  -3.3617688
H    0.5799750   1.3865800  -2.5346882
H    0.5413011   2.5935276  -3.4468867
O   -1.2881103   0.1044913   0.9920740
H   -1.4861945   0.5715032   1.8035627
H   -2.0959664   0.1575285   0.4817732
O   -2.5617239  -4.7316892  -2.5472968
H   -2.9967226  -4.2618823  -1.8360240
H   -1.7565303  -5.0685059  -2.1547806
O   -1.7606938  -1.2756052  -5.9580965
H   -1.8968992  -2.2125641  -5.8187863
H   -2.0793582  -1.1166126  -6.8463676
O   -2.0662384  -4.0558003  -5.2796295
H   -2.3509076  -4.2527856  -4.3874347
H   -2.4960556  -4.7183879  -5.8200794
O    0.7281874  -4.5476198  -4.3515375
H    0.5504503  -4.9901806  -3.5218383
H   -0.1370880  -4.3860909  -4.7271146
O   -3.7804844  -3.1458430  -0.3795183
H   -3.9045545  -2.2125559  -0.5510793
H   -4.6110306  -3.4321885   0.0000215
O    0.9372624  -0.5522727  -5.0887841
H    0.7702280   0.2306886  -4.5644538
H    0.0825153  -0.7850466  -5.4508270
O   -0.9702247  -2.7951511   0.4320716
H   -1.0165536  -1.8968284   0.7587539
H   -1.8839804  -3.0662978   0.3461569
O    1.5438717  -4.0810236   0.1160961
H    0.7286647  -3.6514715   0.3745023
H    1.9417788  -4.3563949   0.9417424
O   -3.5887197  -0.2342020  -0.8435236
H   -3.2051049  -0.1190718  -1.7126818
H   -4.3588284   0.3339382  -0.8443337
O   -2.2228792   0.0181258  -3.3627068
H   -1.5354963   0.6835120  -3.3875503
H   -2.2518421  -0.3298503  -4.2537315
O    2.8537833  -2.1392919  -1.6706813
H    2.4822244  -2.7885623  -1.0738202
H    2.5413099  -1.2991433  -1.3354768
O   -0.3093136  -2.0571310  -2.3909376
H   -1.0181702  -1.5116394  -2.7312499
H   -0.6581258  -2.4241529  -1.5788562
O    0.0927892  -5.7804437  -1.7912385
H    0.2640354  -6.7099929  -1.6413582
H    0.6319968  -5.3296837  -1.1416833
O    2.0463312  -2.4827432  -4.0049298
H    1.5064111  -3.2897994  -4.1015332
H    1.5897438  -1.7042350  -4.3759265
H    2.2996913  -2.3349982  -3.0742496
52
   Energy =    -989.2436931      kJ/mol
O    2.8649546  -0.9498647  -0.4142933
H    2.4113079  -0.3492667   0.1767549
H    3.5579558  -1.3353996   0.1213964
O   -3.4215484  -0.9279126  -2.7434092
H   -4.2340764  -1.4029340  -2.9166264
H   -2.7296473  -1.5256291  -3.0260026
O   -1.0601930  -2.4890858  -3.4673899
H   -1.0220906  -3.3701016  -3.8391569
H   -0.6250605  -2.5681111  -2.6187051
O   -1.0670125  -1.2976852   1.5220733
H   -1.2089017  -1.6264144   2.4095731
H   -0.4026056  -0.6162421   1.6223231
O    0.5908789   3.8357379   0.8684578
H    0.7960833   4.6804172   1.2687817
H    1.0688525   3.8410714   0.0393836
O   -0.3177089   4.3395096  -3.4996804
H    0.4560291   4.0753826  -3.0022693
H   -0.3590736   3.7181042  -4.2263134
O    3.0004447   0.3724159  -3.0083974
H    3.0621855  -0.1015068  -2.1792794
H    3.8290745   0.1898826  -3.4510097
O    1.7790958   3.1685949  -1.7490568
H    2.5902393   2.7932267  -2.0911039
H    1.1499934   2.4480849  -1.7798275
O   -3.2206610   1.7994065  -3.6955016
H   -3.3042158   0.8856818  -3.4235143
H   -2.5413240   1.7876328  -4.3694555
O    0.2395943  -2.3523419  -0.9656477
H    1.1268557  -2.0190072  -0.8333355
H   -0.2135007  -2.1600032  -0.1449394
O   -0.2671748   1.1855381  -1.7560724
H   -0.1377556   0.6896614  -2.5642854
H   -1.0937598   0.8569030  -1.4030746
O    0.9159948   0.7949829   0.9384483
H    0.9979215   1.6882098   1.2720424
H    0.5309504   0.8984921   0.0684610
O   -0.8809790   2.1823289  -5.4024106
H   -0.3683914   1.4066801  -5.1755315
H   -0.8458067   2.2217112  -6.3579540
O    0.4261214  -0.0863091  -4.3036332
H    1.3273578  -0.1135245  -3.9828785
H    0.0892735  -0.9682535  -4.1469206
O   -2.6190500   0.4007153  -0.2682688
H   -3.0504957  -0.1174888  -0.9473641
H   -2.2772232  -0.2476900   0.3470167
O   -2.1764172   3.2284953   0.0893870
H   -2.2979327   2.2818669   0.1599553
H   -1.2895990   3.3811783   0.4151056
O   -2.4255234   3.7034009  -2.3299460
H   -1.5874495   3.9965786  -2.7347479
H   -2.8004596   2.9383605  -2.8056788
H   -2.3117957   3.5093918  -1.3804134
52
   Energy =    -989.1505668      kJ/mol
O    0.7864482   1.9995194  -0.3712076
H    0.1303268   1.3552324  -0.6362554
H    1.3881361   1.5115475   0.1906699
O   -1.6107589  -2.7282928  -4.1134570
H   -1.2984724  -2.0421472  -4.7029760
H   -1.6497054  -3.5135522  -4.6590779
O   -0.6816152  -0.3837011  -5.5125303
H   -0.4076679  -0.2527036  -6.4200785
H    0.0969042  -0.1783872  -4.9952248
O    2.3319122  -1.2567469  -1.3886001
H    3.1793918  -1.6808473  -1.5218982
H    2.3603071  -0.9433757  -0.4848062
O   -0.5022732  -0.5626384   2.6503881
H   -0.6824031  -0.6549957   3.5857354
H   -1.0659483   0.1572513   2.3677567
O   -4.7148919   0.4614726   0.2478558
H   -4.0101948   0.9482425   0.6748316
H   -4.7083461   0.7742374  -0.6565704
O    0.3688417   3.1261769  -3.0056500
H    0.5816865   3.0030881  -2.0807730
H    0.7564711   3.9718432  -3.2302460
O   -2.1412181   1.5110152   1.3252436
H   -1.8669688   1.1735129   0.4727586
H   -1.7622720   2.3887204   1.3686566
O   -3.9676853  -2.0009079  -2.5995888
H   -4.1615946  -1.0902558  -2.8208651
H   -3.2091166  -2.2223564  -3.1393901
O    1.3088513   0.3436846  -3.6344886
H    1.1869402   1.2580961  -3.3798502
H    1.7112457  -0.0665484  -2.8692181
O   -1.4711978   0.2737126  -1.1655791
H   -1.1158381  -0.5976919  -1.3394324
H   -1.6489516   0.6373853  -2.0327567
O    2.1139644  -0.1515696   1.2991289
H    1.3352052  -0.3444260   1.8208489
H    2.8200752  -0.0778130   1.9408600
O   -4.5991575   0.8638228  -2.6622556
H   -5.3372134   1.2422349  -3.1396746
H   -3.8258482   1.2597867  -3.0635742
O   -2.0474578   1.5997249  -3.7125768
H   -1.6953323   1.0280286  -4.3945022
H   -1.3595040   2.2483808  -3.5648733
O   -0.3302209  -2.3865427  -1.5281308
H   -0.6026253  -2.6145262  -2.4167650
H    0.5943100  -2.1544143  -1.6130441
O   -1.8174620  -2.5199257   0.8764177
H   -1.2152593  -2.5734098   0.1345668
H   -1.3817298  -1.9362501   1.4971523
O   -3.9829922  -1.8927356  -0.1325276
H   -3.9519128  -2.0211174  -1.0993460
H   -3.1300163  -2.1207124   0.2829772
H   -4.2570708  -0.9844951   0.0958708
52
   Energy =    -989.1104170      kJ/mol
O    0.8037112   3.6246259  -0.1121668
H    0.6887643   3.8159407   0.8184443
H   -0.0718319   3.3888548  -0.4182509
O   -1.9196700   2.6232148  -0.8249962
H   -2.7291996   3.1214050  -0.9359900
H   -2.0169197   2.1942631   0.0249415
O    0.6869356   3.9270280   2.8238573
H    0.4948871   4.7516949   3.2698317
H    0.1752128   3.2727519   3.2991612
O    2.2412967  -1.9380648   2.2718070
H    3.0848027  -1.7941122   1.8432905
H    2.2752797  -1.3922717   3.0571772
O   -1.8689609  -1.7012354   0.2265860
H   -2.6368772  -2.2497377   0.0675224
H   -1.1478828  -2.3221737   0.3282387
O    0.4856386  -3.3959638   0.5628763
H    1.0278030  -3.0472410   1.2701962
H    0.4826068  -4.3419830   0.7074098
O    2.3945066  -2.1260447  -1.3788599
H    3.1288356  -1.9448571  -0.7925295
H    1.7663651  -2.6021990  -0.8361199
O    2.1832715   0.2042413   4.3564104
H    2.5734561   0.8404823   3.7574073
H    2.7388740   0.2360793   5.1349625
O   -0.9968097   0.0740709  -1.9718288
H   -1.3119968  -0.5279085  -1.2979377
H   -1.3349015   0.9291202  -1.7064313
O    2.9075035   2.0508735   2.1626888
H    2.4177137   2.8420516   2.3862831
H    2.3301369   1.5714346   1.5688561
O    4.9656135   1.4114529   0.2104852
H    4.4831617   1.7562372   0.9616279
H    5.7551478   1.9503531   0.1649507
O   -0.4922663   1.4874830   4.0930201
H    0.3114082   1.0048907   4.2855378
H   -0.9946537   1.4506102   4.9067145
O   -1.6491584   0.9353025   1.4715740
H   -1.4109968   0.9902965   2.3968340
H   -1.8770150   0.0156086   1.3370535
O    2.6697827   2.0458984  -1.6112259
H    2.0996311   2.5941424  -1.0725172
H    3.4397451   1.8910402  -1.0643914
O    1.1580390   0.2665817   0.5936302
H    0.2550792   0.4776857   0.8301677
H    1.3693751  -0.5046987   1.1192868
O    4.5213189  -1.4596677   0.5174130
H    5.3548253  -1.9248275   0.4485305
H    4.7478748  -0.5402350   0.3789677
O    1.4601471  -0.0025800  -2.2876197
H    0.4997588   0.0625659  -2.1276322
H    1.9269040   0.7943050  -1.9725040
H    1.8318434  -0.8120110  -1.8890612
52
   Energy =    -988.9856446      kJ/mol
O   -2.3582222   3.3066354   0.5669853
H   -2.6263023   4.1476932   0.1973826
H   -1.5020503   3.1348257   0.1754467
O    2.2590374   0.4836298   5.0387851
H    2.6218403   0.8234724   5.8565456
H    2.0639378   1.2641605   4.5205580
O    3.2601196  -1.3166620   2.9625895
H    4.0385716  -1.7907795   3.2542681
H    3.0292279  -0.7564128   3.7033062
O    2.8100561   3.0128687   0.4824593
H    3.5350920   3.5533427   0.1693106
H    3.1377673   2.1155760   0.4248187
O   -0.8274614   0.0223883  -2.0380920
H   -1.1281279   0.0317534  -2.9465870
H   -1.6276550   0.1067257  -1.5199911
O   -3.3461171  -0.6063838   2.4684181
H   -2.7572576  -1.3515143   2.5862158
H   -3.1831277  -0.3114334   1.5727117
O    1.4329848  -1.5648651  -1.1426785
H    1.7642351  -2.1222457  -1.8465616
H    0.6730847  -1.1247230  -1.5230442
O   -3.1712392   0.5788145  -0.2685350
H   -4.0803382   0.5634084  -0.5671199
H   -3.0283730   1.4806864   0.0179395
O   -0.5042612  -0.5078521   5.2263727
H    0.4173541  -0.2630839   5.1453478
H   -0.5926133  -1.2915022   4.6842125
O    3.2443582   0.2094275   0.4085190
H    3.3239539  -0.2671041   1.2346143
H    2.7256725  -0.3674526  -0.1518610
O   -0.3160677   0.4465631   1.9149093
H    0.0884547  -0.4079811   1.7666968
H   -0.2045967   0.9114616   1.0858769
O    0.1076275   2.2756264  -0.3523547
H    0.0876467   1.6806988  -1.1016965
H    1.0268849   2.5294315  -0.2723542
O   -1.3700973  -2.5890759   3.3404402
H   -1.5686664  -3.4982164   3.5637901
H   -0.6352973  -2.6472849   2.7300863
O    0.8592381  -2.2565845   1.6328190
H    1.0618901  -2.2094136   0.6987107
H    1.6912666  -2.0719745   2.0681339
O    1.4118961   2.4951523   3.0973322
H    1.9645138   2.8343348   2.3934712
H    0.9237854   1.7775267   2.6940796
O   -1.5182383   3.1401640   3.3913926
H   -0.5623043   3.1407781   3.3462141
H   -1.8009691   3.2710106   2.4865204
O   -2.2583037   0.8924310   4.1568244
H   -1.9473576   1.7515804   3.8142453
H   -2.6850958   0.3646903   3.4557368
H   -1.5331336   0.3968097   4.5818814
52
   Energy =    -988.9688319      kJ/mol
O   -2.2797130   3.7987485   0.2647626
H   -2.1245756   3.6339492  -0.6650894
H   -1.6723973   4.5039518   0.4877135
O   -0.2996704   5.6914965   1.2780733
H   -0.3244917   6.6481745   1.2765603
H    0.5861117   5.4743248   0.9881116
O   -1.6570134   2.8639998  -2.4048646
H   -1.9400291   3.2552277  -3.2311177
H   -1.6744469   1.9211332  -2.5678061
O    0.6160479  -1.8129190   1.1495010
H    0.8711358  -2.7243253   1.2913458
H    0.7646807  -1.3882633   1.9941471
O    1.6575790   2.1371257   2.3683695
H    0.8595074   1.9399776   1.8784047
H    2.1002551   2.8059075   1.8462392
O    0.9885952  -0.3714547   3.6769433
H    1.3140439   0.4755518   3.3727815
H    1.5175396  -0.5678450   4.4499244
O   -1.8357019   0.1515687   4.3635155
H   -2.4010596  -0.1693471   3.6612087
H   -0.9485678  -0.0562449   4.0708419
O    1.3432667  -0.2410957  -1.2138109
H    2.2058667  -0.5023493  -1.5355548
H    1.2300792  -0.7360885  -0.4026254
O   -0.3483797   3.9684855   3.6777808
H   -0.4140376   4.6380622   2.9971874
H    0.3612618   3.3973690   3.3843764
O   -1.2251998  -0.0549806  -2.5723659
H   -0.3117195  -0.1691471  -2.3108871
H   -1.3142032  -0.5798974  -3.3675967
O   -3.8365431  -0.2365995   2.2250241
H   -4.5937278  -0.8151047   2.3136490
H   -3.3531428  -0.5874659   1.4773155
O    1.1286445   2.7195430  -1.3004559
H    1.2105670   1.7715927  -1.1978385
H    0.2700095   2.8435052  -1.7044742
O    2.2744810   4.5136461   0.5677986
H    1.9815668   3.9747473  -0.1668038
H    3.0978085   4.8991545   0.2688566
O   -4.0546877   2.7054126   2.2433221
H   -3.5975952   3.0756118   1.4884246
H   -4.1136478   1.7695010   2.0524178
O   -0.9205376   1.4770297   1.3976086
H   -1.3422403   2.2269062   0.9784388
H   -1.2932282   0.7144928   0.9554656
O   -2.0134709  -0.9813652   0.1685311
H   -1.8862012  -0.7918973  -0.7608534
H   -1.2046009  -1.4164857   0.4373263
O   -2.3509939   2.5818493   4.0710581
H   -3.0125363   2.6736081   3.3596317
H   -2.1054976   1.6474940   4.2085256
H   -1.5647859   3.1331066   3.8973400
52
   Energy =    -988.9021008      kJ/mol
O   -2.9208358  -2.2997078  -4.1493947
H   -2.8565527  -2.8443544  -4.9336645
H   -2.0170114  -2.2030623  -3.8500414
O   -2.3369019  -2.9630280  -0.0349292
H   -2.4322295  -2.7634970   0.8961729
H   -1.3911757  -3.0033065  -0.1757518
O   -3.2175760   0.5796798  -3.6150009
H   -2.3313619   0.9225393  -3.7286815
H   -3.1807471  -0.3048465  -3.9784676
O   -0.4607658   1.4609407  -3.3143480
H   -0.5543237   2.0994641  -2.6076755
H    0.1052759   1.8926239  -3.9539555
O    0.5362224  -2.4159935  -0.3838560
H    1.3048190  -2.9851774  -0.3500893
H    0.6018374  -1.8777330   0.4047006
O   -2.4659025  -1.8664049   2.7052537
H   -1.5615588  -1.5535367   2.6939781
H   -2.5323193  -2.3783166   3.5110989
O    0.2292272  -0.7945065   2.0834084
H   -0.1663320   0.0472423   1.8579240
H    0.9362465  -0.5724730   2.6889462
O   -4.5834706  -2.5467896  -1.7353529
H   -3.8755661  -2.8589329  -1.1720688
H   -4.1921571  -2.4982739  -2.6073456
O   -5.2674811   1.5163378  -1.8909643
H   -4.8726259   2.2582487  -1.4332429
H   -4.6288223   1.2827848  -2.5643283
O   -3.9125330   3.7421559  -0.5133248
H   -2.9915356   3.7072192  -0.7709959
H   -4.2044179   4.6122354  -0.7846478
O   -0.3818699  -1.5067693  -3.0480282
H   -0.2815059  -0.5553109  -3.0705048
H   -0.0218234  -1.7657251  -2.1999954
O   -0.9800556   3.3249062  -1.0425084
H   -0.3501466   4.0203752  -0.8543898
H   -0.9624694   2.7686655  -0.2639595
O   -4.7083911  -0.2915865   1.7369020
H   -4.5153919   0.6241281   1.9370751
H   -3.9521220  -0.7742188   2.0700302
O   -1.4149629   1.5046784   1.2826149
H   -1.8514077   0.9562373   0.6310172
H   -2.1301743   1.9049449   1.7766905
O   -2.5013034  -0.0786206  -0.7781182
H   -2.4130964  -1.0249404  -0.6660934
H   -2.6569062   0.0382723  -1.7151215
O   -4.0915963   2.5358781   2.1559881
H   -4.5722293   3.0611758   2.7954453
H   -4.1795183   3.0188942   1.3345160
O   -5.5278075  -0.5730003  -0.5778483
H   -5.4078900   0.2481963  -1.0911139
H   -5.1377948  -1.3394377  -1.0389876
H   -5.1690292  -0.4823185   0.3250584
52
   Energy =    -988.8781043      kJ/mol
O   -0.8406263   0.4564529   0.4067722
H   -1.1436204  -0.0776377  -0.3272531
H   -0.1995575  -0.0945200   0.8554491
O    1.2706253  -1.5893105   1.0054948
H    1.8380395  -1.1879774   0.3476011
H    1.8507927  -1.7682974   1.7452385
O    0.7265666   2.2538467  -1.3451845
H    0.9399327   3.0912911  -0.9340726
H    0.1546480   1.8163026  -0.7148548
O   -2.8048724  -1.4692203  -5.5923741
H   -3.1686739  -1.6415405  -6.4605939
H   -2.8353629  -2.3159459  -5.1474277
O   -0.3511361  -4.3774633  -2.4808255
H    0.1691455  -3.6080553  -2.7114112
H    0.2341880  -5.1182264  -2.6374043
O   -2.8487085  -3.9161802  -3.9786516
H   -3.1554737  -4.7684919  -4.2873767
H   -2.0418506  -4.1101909  -3.5020057
O   -4.5768388  -3.0052031  -1.7770053
H   -4.0338917  -3.2221814  -2.5346200
H   -4.8235386  -2.0906112  -1.9130649
O   -0.0733475  -0.3547479  -5.1862642
H   -0.9205360  -0.7162890  -5.4459007
H   -0.2738909   0.5294370  -4.8799137
O   -0.8823312  -3.4151400   0.2665040
H   -0.6572910  -3.7508664  -0.6009613
H   -0.1509977  -2.8434808   0.4993308
O   -0.8024190   2.2153828  -3.8937835
H   -0.2944618   2.3057949  -3.0877709
H   -0.6838382   3.0500729  -4.3466436
O   -5.1210241  -0.1106042  -1.6253199
H   -5.9873940   0.2830630  -1.7267137
H   -4.5988498   0.2749558  -2.3285472
O    2.5082919  -0.1437880  -1.2186190
H    2.0768940   0.7069749  -1.2957521
H    3.4236426   0.0310854  -1.4363425
O    0.8184685  -1.8586992  -2.9056212
H    1.4481672  -1.3225473  -2.4240905
H    0.6508900  -1.3674648  -3.7096471
O   -3.7242009  -0.3031674   0.9458145
H   -4.1828694  -0.0427405   0.1472831
H   -2.8943202   0.1721855   0.9113330
O   -1.8241113  -1.1301318  -1.8046704
H   -2.2578765  -0.5719194  -2.4497269
H   -0.9955230  -1.3735649  -2.2170208
O   -3.2776382   0.6535348  -3.6552783
H   -2.5636542   1.2787085  -3.7787124
H   -3.2086436   0.0603031  -4.4030531
O   -3.2458155  -2.6840783   0.3155309
H   -3.3627641  -1.7564572   0.5948655
H   -3.7069582  -2.8617769  -0.5258704
H   -2.3008637  -2.9207855   0.2587739
52
   Energy =    -988.7749116      kJ/mol
O   -5.0741413   0.7836484  -3.7839568
H   -5.9534894   0.9948968  -4.0969622
H   -4.8898153   1.4483388  -3.1205852
O   -1.1388669  -2.3178253   1.2477859
H   -0.4763991  -1.6736755   1.4969019
H   -1.2396433  -2.8699504   2.0229331
O    0.8145070  -0.1598334   1.5448238
H    0.4872673   0.6862379   1.2399814
H    1.3720838   0.0542137   2.2925827
O   -3.0875029   2.0303927   0.8945496
H   -3.4063265   2.5371371   1.6411505
H   -2.1579564   2.2501095   0.8352278
O   -1.6028674   3.6959958  -3.3744894
H   -0.6709162   3.5244156  -3.2407789
H   -1.6326201   4.5726654  -3.7571335
O   -0.5374910  -1.0560276  -4.9955522
H    0.3253003  -0.7190394  -4.7549665
H   -1.0935271  -0.2786142  -5.0435467
O    1.1337672   2.8778552  -2.8458631
H    1.8580818   3.4685571  -3.0515106
H    1.3722210   2.0512971  -3.2651395
O   -2.2749200   1.1542217  -4.6446941
H   -3.2212697   1.0528328  -4.5447245
H   -2.1081252   2.0715958  -4.4291586
O   -0.3917745  -3.1575309  -1.5192077
H    0.3345690  -2.5344233  -1.5155602
H   -0.7657446  -3.0947569  -0.6405399
O   -0.2461633   2.1934546   0.1093867
H    0.3344868   2.8885880  -0.1996220
H   -0.4963284   1.7199626  -0.6837551
O   -1.1679659   0.3786015  -1.9909873
H   -1.8767615   0.0189541  -1.4579640
H   -1.5892487   0.6275723  -2.8134139
O   -3.9327717   2.6195566  -1.9166917
H   -3.1639400   3.0582043  -2.2804735
H   -3.7225871   2.4958523  -0.9912886
O    1.9755758   0.2100304  -4.0639955
H    2.8062844  -0.0166065  -4.4816200
H    2.0125099  -0.2183000  -3.2089983
O    1.4011941  -0.7582660  -1.3959783
H    0.5441059  -0.3747290  -1.5807767
H    1.5367128  -0.6030164  -0.4614284
O   -3.1409037  -0.7056590  -0.1199520
H   -3.2496768   0.1134217   0.3628796
H   -2.5809807  -1.2419601   0.4410459
O   -3.9013967  -1.6363995  -2.7021313
H   -3.8014005  -1.3729155  -1.7875668
H   -4.3664338  -0.9073258  -3.1120621
O   -1.7724802  -2.5779633  -3.4846700
H   -2.6280694  -2.1940138  -3.2149750
H   -1.2855372  -1.9764096  -4.0789808
H   -1.2335517  -2.8229080  -2.7089486
52
   Energy =    -988.7130130      kJ/mol
O   -0.8198017   1.7371451  -3.4460685
H   -0.5701689   2.3135277  -2.7240451
H   -0.0457027   1.1956411  -3.5990245
O    0.1590521   3.3063980  -1.0664208
H    0.9755215   2.8071908  -1.0710261
H    0.4312121   4.2122198  -1.2122532
O    1.5333677  -0.0802706  -3.6140271
H    1.9114690  -0.3165912  -4.4608112
H    1.0231404  -0.8479646  -3.3568009
O   -2.1263803  -3.0118251   1.1044790
H   -2.8932087  -3.2268775   0.5738399
H   -2.4793597  -2.5268298   1.8501574
O   -0.9887443   1.0375668   2.7293341
H   -0.5933111   1.4999177   3.4680597
H   -0.2445080   0.6923199   2.2366190
O   -3.1114345  -0.9646969   2.9785615
H   -3.4540329  -0.9715447   3.8721110
H   -2.4374929  -0.2852815   2.9855370
O   -4.8467064  -0.5372969   0.6628633
H   -4.3442833  -0.6689274   1.4666641
H   -4.7770342  -1.3706574   0.1975597
O    0.7075043  -2.9296026   0.4505464
H    1.2097023  -3.6176354   0.8867336
H   -0.1934772  -3.0697141   0.7411534
O   -2.1625423   2.5850787   0.4868296
H   -1.3945053   2.8538577  -0.0168850
H   -1.8026170   2.1324061   1.2493206
O   -0.2265281  -2.1436318  -2.4661785
H    0.2388843  -2.7570667  -1.8979002
H   -0.6698838  -1.5474192  -1.8630057
O   -4.3947530  -3.0463644  -0.7744117
H   -4.0367449  -2.8617848  -1.6425199
H   -5.1143823  -3.6560040  -0.9366603
O    2.3546955   1.3834045  -1.2476538
H    2.2071578   0.9070473  -2.0644572
H    3.2955505   1.5582330  -1.2388163
O    0.9280526  -0.0066367   0.8961375
H    1.0539469  -0.9492775   0.7892253
H    1.4896362   0.3873126   0.2288452
O   -3.3894629   0.5732019  -3.0160466
H   -2.5204783   0.9212331  -3.2150224
H   -3.2984297  -0.3735496  -3.1219980
O   -1.6928604  -0.5040421  -0.4507703
H   -1.9289494  -1.2673516   0.0759857
H   -0.9003786  -0.1629616  -0.0366594
O   -3.0764108  -2.3714023  -3.3003878
H   -2.1310442  -2.4599882  -3.1808645
H   -3.2438517  -2.7398158  -4.1676168
O   -3.9252904   1.3199553  -0.7159440
H   -4.2560120   0.5802166  -0.1722571
H   -3.1903980   1.7846131  -0.2729859
H   -3.6675525   1.0173832  -1.6071269
52
   Energy =    -988.5935528      kJ/mol
O   -0.4388987   2.5438575  -0.8512025
H    0.0389232   1.8904456  -0.3407219
H   -1.1205767   2.8595129  -0.2583046
O    4.1603361  -1.4988269   1.3221934
H    3.8756800  -1.3330110   0.4236794
H    5.0689313  -1.7868311   1.2364051
O    1.7267538  -3.0960349   1.9208303
H    1.8995174  -3.8334080   2.5058815
H    2.5713933  -2.6540849   1.8364758
O    2.5697319   0.9367683  -3.2364542
H    2.9969120   0.9969244  -4.0907080
H    1.6336991   0.9449147  -3.4355211
O   -2.3442441  -0.2232954   1.3204937
H   -2.0228136  -0.4798138   0.4563571
H   -3.1872671  -0.6684037   1.4044111
O    0.6399982   3.3063352   2.6178336
H   -0.2514249   3.1209262   2.3231480
H    0.8144920   2.6431789   3.2853865
O   -1.2024385  -1.0729997  -1.1610198
H   -0.5597154  -1.7816407  -1.1368052
H   -0.9177392  -0.5159374  -1.8852291
O   -2.0582647   2.6749488   1.6988887
H   -2.2668560   1.7422522   1.6497158
H   -2.8563588   3.0815263   2.0359225
O    3.9139157   1.2010901   2.5142909
H    3.2655084   1.0782682   3.2073522
H    4.0032331   0.3365330   2.1137731
O    0.8409208  -3.1750595  -0.8873430
H    0.7073627  -4.0533306  -1.2432270
H    1.0713995  -3.3207295   0.0299961
O    1.2637543   0.7359869   0.5897402
H    0.9065352   0.2088942   1.3041764
H    1.7252196   0.1069784   0.0354395
O   -0.3428394   0.9499192  -3.2630687
H   -0.5069199   1.5896544  -2.5704883
H   -0.9789929   1.1660948  -3.9445583
O    1.5934652   1.1143639   4.3089043
H    1.0513375   0.4067579   3.9607054
H    1.5268040   1.0219314   5.2590957
O    0.0995468  -0.8079927   2.8386287
H    0.4556992  -1.6589143   2.5837971
H   -0.7642530  -0.7770299   2.4278459
O    2.8173333  -1.0492689  -1.1406723
H    2.7756540  -0.5075035  -1.9284567
H    2.2083972  -1.7675458  -1.3113365
O    2.4597825   3.1451572  -1.1777638
H    2.7104886   2.4649597  -1.8025270
H    1.5037760   3.1654068  -1.2164017
O    2.7429912   3.0633909   1.3096995
H    3.2249851   2.2950372   1.6695607
H    2.6368487   2.9939015   0.3421818
H    1.8818513   3.1811724   1.7532661
52
   Energy =    -988.4583107      kJ/mol
O    0.5213603   3.2104916  -0.4277754
H   -0.2465645   3.0093843   0.1067324
H    0.4091296   4.1288399  -0.6725036
O    3.7877323  -1.4099455   1.3572474
H    2.9357327  -1.0056359   1.1945154
H    4.3826238  -0.9668846   0.7525554
O    2.4166351  -3.9786215   1.4845952
H    2.9216524  -4.7609214   1.7055376
H    3.0527830  -3.2645831   1.5208747
O    2.6214084  -0.9510053  -2.5368568
H    2.6261778  -1.0890802  -3.4838329
H    1.8427315  -0.4183392  -2.3762939
O   -2.3726495  -0.2182879  -0.8196205
H   -3.1362782  -0.2004602  -1.3961660
H   -2.2217501  -1.1480620  -0.6505030
O   -0.2026817   1.7265086   3.3930135
H   -0.7246288   1.7056966   2.5911473
H   -0.2338777   0.8285924   3.7225959
O   -1.6056331  -2.9809229  -0.3457258
H   -2.0807870  -3.7641283  -0.6226181
H   -0.7277107  -3.0919286  -0.7101176
O   -1.7784465   2.0187413   0.9575915
H   -2.0564281   1.2603048   0.4444137
H   -2.5924921   2.4729340   1.1741328
O    3.1219819  -0.3175214   4.0378676
H    2.2731317  -0.7104578   4.2401189
H    3.4414040  -0.8122590   3.2835100
O    1.1440222  -3.1513830  -1.0730361
H    1.7061598  -2.5222112  -1.5246947
H    1.6784004  -3.4718765  -0.3466924
O    1.1403334  -0.2717914   1.1519611
H    0.6572662  -1.0583657   1.4045442
H    0.8630226  -0.0987835   0.2525067
O    0.3594271   0.5244865  -1.6205223
H    0.3939545   1.4536473  -1.3939849
H   -0.5651392   0.2918112  -1.5375126
O    0.2718135  -0.9608537   4.4535446
H    0.0549012  -1.6255297   3.8000876
H   -0.0928378  -1.3002055   5.2706866
O   -0.1070800  -2.7156284   2.2486788
H    0.6604615  -3.2563717   2.0634006
H   -0.7195161  -2.9186981   1.5419002
O    4.5638810   0.4847215  -0.8872732
H    5.3684033   0.7254087  -1.3462557
H    4.0406936   0.0267917  -1.5448646
O    3.0476244   2.3612294   0.7506525
H    3.5165936   1.7627537   0.1694934
H    2.2788631   2.6300340   0.2480579
O    2.2681450   1.8207569   3.0336696
H    2.6497725   0.9937018   3.3837065
H    2.5552489   1.9828081   2.1152491
H    1.2950387   1.8206814   3.1061252
52
   Energy =    -988.3858704      kJ/mol
O   -4.1037935   1.8529517   2.4858684
H   -4.5997260   1.0529574   2.3129194
H   -3.9188729   1.8220732   3.4243257
O   -5.0664467  -0.9147279   1.9553384
H   -4.7808960  -1.2119882   2.8190214
H   -5.9705814  -1.2201023   1.8836567
O   -3.2151701   1.4053149   5.2602865
H   -3.6154058   1.8842977   5.9857092
H   -2.2951372   1.6681221   5.2782609
O    2.6304191   0.2065756   2.2805239
H    2.3297359  -0.2498887   1.4949788
H    3.5764546   0.0627387   2.2939034
O   -0.9772725  -2.6856538   0.4114380
H   -1.0742415  -2.5761834   1.3571993
H   -0.9520622  -3.6334251   0.2812642
O    1.3577361  -0.9492976  -0.1064053
H    1.8598190  -1.3635399  -0.8079517
H    0.6190713  -1.5397673   0.0404664
O   -0.0913263   1.2902950  -1.3797684
H    0.4062761   0.6508687  -0.8704777
H   -0.0020885   2.1079746  -0.8905977
O    0.7888824  -0.6029973   4.4880496
H    0.4898528   0.2412368   4.8252457
H    1.4653107  -0.3797580   3.8489407
O   -3.3732556  -1.1555320  -0.4074855
H   -3.9298565  -1.1218961   0.3702776
H   -2.6272355  -1.6944877  -0.1451268
O   -0.3938846   2.1390126   5.1645686
H   -0.0639674   2.4127960   4.3089702
H    0.0560581   2.7085231   5.7883158
O   -0.4705595   3.8502800   0.0740044
H   -0.1035353   4.7028259  -0.1590407
H   -0.0185346   3.6075332   0.8818403
O   -3.8409957  -1.3529903   4.5607813
H   -4.1169026  -1.8772203   5.3123859
H   -3.6526139  -0.4892529   4.9272798
O   -1.3488430  -1.9185471   3.0904634
H   -2.1232544  -1.8568071   3.6493251
H   -0.6366439  -1.5741416   3.6289879
O   -3.2973159   3.0617868   0.0179058
H   -3.5945646   2.8187402   0.8945031
H   -2.4452591   3.4738591   0.1594927
O   -1.5258417   0.6639223   1.6527088
H   -2.3634297   1.0326063   1.9326546
H   -1.4705286  -0.1768824   2.1064038
O    0.6448705   2.4087439   2.3667750
H    1.4409853   1.8786314   2.3346301
H   -0.0552356   1.8048895   2.1196666
O   -2.5664596   1.0345881  -1.2427117
H   -2.9120321   1.7905145  -0.7314969
H   -1.5929330   1.0627821  -1.3030155
H   -2.8742932   0.1858499  -0.8724852
52
   Energy =    -988.2878721      kJ/mol
O    2.0906293  -5.1454901  -2.5084378
H    2.6655516  -5.4482882  -3.2110252
H    2.3786659  -4.2500264  -2.3322821
O    2.6882639  -4.3708014   2.4332409
H    3.1308256  -4.8804026   3.1116929
H    1.8298632  -4.1702980   2.8057966
O    2.7175444  -2.5420180  -1.5722421
H    3.2573546  -2.3218728  -0.8133005
H    2.4474080  -1.6955708  -1.9277764
O    1.6643647   0.0369223  -2.3952581
H    0.7187899   0.1835861  -2.4104035
H    2.0072737   0.6137637  -3.0775474
O    3.7832409  -2.0016753   1.0888648
H    4.6677886  -1.8216839   1.4067166
H    3.4945954  -2.7581377   1.5990605
O    0.0528946  -3.6693371   3.5192977
H   -0.1410143  -3.5855103   4.4526913
H   -0.2997212  -2.8700513   3.1285860
O   -0.7807278   1.0963184   0.8549706
H   -0.8956099   1.9053414   1.3531022
H    0.1651323   0.9508365   0.8490480
O    2.0116781  -6.2351200   0.2309262
H    2.2670716  -5.5706581   0.8705478
H    2.2514015  -5.8578180  -0.6152576
O   -0.8384391  -5.3124611  -2.4401062
H   -1.2176684  -4.4338081  -2.4377718
H    0.0831376  -5.1751056  -2.6584662
O   -1.7782962  -2.5515186  -1.7766889
H   -1.0358029  -2.7537068  -1.2077646
H   -1.6858878  -1.6185612  -1.9687891
O    1.9178064   0.2594938   0.5519913
H    1.9828540   0.2538373  -0.4027800
H    2.5342024  -0.4143160   0.8381513
O   -1.2364204   0.3707504  -1.9587399
H   -1.8339389   0.9649157  -2.4123814
H   -1.2042594   0.7021669  -1.0615331
O   -1.7716905  -5.2223987   1.7245157
H   -1.2018526  -4.7739747   2.3490570
H   -2.3615750  -4.5397191   1.4053979
O    0.3840054  -3.3654819   0.0301433
H    1.1596780  -2.9890063  -0.3851270
H    0.1061348  -2.7037673   0.6632096
O   -1.1062876  -1.6420714   1.8878252
H   -1.9414466  -1.9478263   1.5344490
H   -1.0629646  -0.7197307   1.6363058
O   -3.3805059  -3.0385268   0.6470488
H   -4.3318559  -3.0726721   0.5489748
H   -3.0517261  -2.9231197  -0.2442628
O   -0.4651393  -6.2175638  -0.1364151
H   -0.6597983  -5.8259366  -1.0087233
H    0.4926312  -6.2093624   0.0501163
H   -0.9680890  -5.7731612   0.5719165
52
   Energy =    -988.2517726      kJ/mol
O   -2.1279802   4.7188444  -0.9556922
H   -2.8245340   5.3312884  -1.1914386
H   -1.8398818   5.0055860  -0.0893032
O    0.2533827  -1.5443766   1.1147719
H    1.0294138  -1.4337652   1.6637637
H   -0.0903026  -2.4042989   1.3561540
O    2.6328967  -0.8685936   2.6060266
H    2.4104148  -0.0074628   2.9593066
H    3.1191736  -1.2979084   3.3096421
O   -0.8456705   2.8365097   3.1368906
H   -1.2968907   2.9839855   3.9678553
H   -0.8753112   3.6845187   2.6943374
O    1.9957453   5.4224006   0.4372864
H    2.6079486   4.7414963   0.7155447
H    2.5309128   6.2129377   0.3702186
O    1.0609544   2.1332798  -3.7486063
H    1.0743307   2.9227114  -3.2078013
H    1.8169225   1.6268723  -3.4521017
O    3.7780222   3.3068349   1.3396684
H    3.8100647   2.4878944   0.8455420
H    4.6668718   3.4185008   1.6763111
O    0.6427901   4.3262416  -1.9347195
H    1.1392940   4.8110907  -1.2757381
H   -0.2675677   4.5794344  -1.7830841
O    0.4387742  -1.1952656  -1.7694479
H    1.3336882  -0.9340171  -1.9856178
H    0.4401907  -1.2898783  -0.8171362
O    1.9391693   1.8310119   3.2458768
H    2.4532892   2.4058594   2.6792354
H    1.0552536   2.1968825   3.2197438
O    0.9582441   1.9247959  -0.2717172
H    0.1407125   1.6588425   0.1487137
H    0.7246216   2.7010109  -0.7804039
O   -0.7023377   5.3428668   1.5568252
H    0.2054898   5.4059724   1.2606525
H   -0.8575648   6.1604048   2.0294639
O    2.9207483   0.0889596  -2.7654945
H    3.6140505  -0.3261977  -3.2781618
H    3.3146153   0.2378051  -1.9060964
O    3.4058770   0.5757217   0.0778276
H    3.3427609  -0.0081116   0.8334772
H    2.5280877   0.9460098  -0.0128585
O   -1.4194194   0.8432380   1.1107031
H   -0.9421037   0.0276424   1.2617824
H   -1.2834034   1.3520134   1.9097641
O   -2.3452505   1.8472725  -1.3753888
H   -2.1815672   1.5103280  -0.4947485
H   -2.3495637   2.7985542  -1.2710053
O   -0.7636788   0.6777398  -2.8637977
H   -0.3518250  -0.0781254  -2.4042003
H   -1.3852839   1.1518087  -2.2798016
H   -0.0891354   1.2813852  -3.2281999
52
   Energy =    -988.2509092      kJ/mol
O    1.1098875   2.8963677   2.8479793
H    0.8079090   2.0322616   2.5687290
H    1.4233642   2.7631702   3.7423182
O   -1.6242327   3.8540764   2.4343132
H   -1.7497985   4.7906680   2.5855768
H   -0.7033313   3.6989329   2.6434121
O    1.8239525   1.9265171   5.5552374
H    1.9466573   2.2632502   6.4425962
H    1.0167752   1.4145958   5.6026979
O    0.8043196  -2.4463455   1.8172545
H    1.0481236  -2.5342309   2.7384966
H    1.6386108  -2.4360505   1.3485291
O   -2.6736658   0.2546503   0.7442795
H   -3.0488994   0.3613154   1.6181637
H   -2.5781246  -0.6916657   0.6384054
O   -1.5455558  -2.3669294   0.1758258
H   -1.9226365  -3.1996002  -0.1075833
H   -0.8626970  -2.6130519   0.7995074
O    0.5379026  -0.7786037  -1.2974928
H   -0.1912804  -1.2818781  -0.9357494
H    1.3204922  -1.2200090  -0.9679991
O    1.2237813  -2.2029619   4.6834500
H    1.2372976  -2.8277344   5.4082451
H    0.5599854  -1.5604598   4.9332846
O   -1.4332130   2.6161971  -0.2536846
H   -1.4642285   3.1705570   0.5257860
H   -1.9842509   1.8648195  -0.0354184
O    3.1985918  -0.1247294   3.8396669
H    2.9456708   0.5869052   4.4274240
H    2.6870897  -0.8760872   4.1391304
O    4.3322266   0.1520937   1.2596369
H    4.0306199   0.0534167   2.1624921
H    5.2782394   0.2754148   1.3351550
O   -0.4854126   0.2072421   4.8673787
H   -0.3577300   0.3023744   3.9237165
H   -1.4046608   0.4327474   5.0087340
O   -3.0897513   1.4487114   3.4403110
H   -3.9602081   1.6889364   3.7572467
H   -2.6976549   2.2773502   3.1655939
O    2.6088528   2.3360856   0.3429808
H    3.2186795   1.6455960   0.6021848
H    2.2619010   2.6719298   1.1692280
O    0.0624841   0.4054040   1.9372361
H   -0.7976054   0.3864036   1.5180269
H    0.3989289  -0.4845736   1.8342999
O    2.9209686  -1.9725780  -0.1145680
H    3.5139671  -2.5386026  -0.6083495
H    3.4886673  -1.2990884   0.2595725
O    0.6966417   1.6693988  -1.0648622
H    0.6294326   0.6997773  -1.1514796
H   -0.1361683   2.0542024  -0.7323875
H    1.4534682   1.9235980  -0.5038079
52
   Energy =    -988.1256755      kJ/mol
O   -0.5699007   2.7801748  -2.5687832
H    0.3524792   2.9315792  -2.7740713
H   -1.0355257   3.4781381  -3.0291004
O    0.0791733  -1.4946444  -4.0879965
H   -0.2122369  -1.7000088  -4.9761163
H    0.3269110  -2.3406330  -3.7154639
O    0.0938633   2.2597050   0.2853894
H    0.4265970   1.3841886   0.0888938
H   -0.2842569   2.5631035  -0.5397323
O    2.8475694   3.4102229   0.1603063
H    2.9749191   4.2904787   0.5135525
H    1.9319553   3.2061808   0.3496971
O    2.3292388  -0.0955215  -2.8189575
H    2.3359797   0.8559226  -2.9217187
H    1.6372966  -0.3952749  -3.4082072
O    1.0226466  -3.8414569  -2.6450921
H    1.8772849  -3.5325035  -2.3451048
H    1.1875226  -4.7276548  -2.9665270
O    3.3965452  -2.5710552  -1.6955531
H    3.2987456  -1.7155314  -2.1131242
H    3.8600101  -2.3873922  -0.8786569
O   -1.4600583   0.0451580  -2.1808598
H   -0.9993475  -0.4554379  -2.8539130
H   -1.2027101   0.9531787  -2.3393577
O   -1.2372395   0.1295892   1.9841238
H   -0.4963551  -0.1290542   2.5318876
H   -1.0038954   0.9995086   1.6606396
O    1.1972016  -0.5220038   3.4999733
H    1.9218282  -0.0058562   3.1473274
H    1.3057054  -0.4699490   4.4493776
O    2.3447172   2.8487220  -2.7258294
H    2.9472818   3.3180732  -3.3024372
H    2.6315872   3.0776580  -1.8420052
O    3.2591118   0.6757546   1.7202666
H    2.6129578   0.4301839   1.0584273
H    3.5006395   1.5745672   1.4974401
O   -0.4810075  -3.3054732  -0.1821152
H   -0.0579402  -3.5522293  -1.0042932
H    0.2322314  -3.2772699   0.4553375
O    4.4728754  -1.9640294   0.9927798
H    4.3446389  -1.0616563   1.2845493
H    5.3463117  -2.1958684   1.3077574
O    1.2271920  -0.3399085  -0.1561445
H    1.5709995  -0.3994381  -1.0472695
H    1.3735216  -1.2094770   0.2157283
O    1.6700666  -2.7251700   1.5753216
H    2.6221186  -2.7090044   1.4794730
H    1.4960348  -2.1673276   2.3331976
O   -1.7328063  -1.1870535  -0.0676780
H   -1.2303325  -2.0227169  -0.1047248
H   -1.5009815  -0.6688760   0.7260064
H   -1.6097934  -0.6630348  -0.8815931
52
   Energy =    -988.0913534      kJ/mol
O    2.8616028   0.8040613  -1.5612874
H    3.5296345   1.4876255  -1.5130698
H    2.9902566   0.4034997  -2.4208511
O    1.7283080  -5.8822774   0.5681292
H    2.3110866  -5.2786923   0.1077973
H    2.3158811  -6.4462071   1.0707149
O   -0.0940540  -6.2698137  -1.6967222
H    0.4945066  -6.2787683  -0.9421578
H   -0.3017325  -7.1914205  -1.8495681
O    3.4366961  -3.5708228  -3.9372790
H    3.3863815  -2.6294017  -4.1017360
H    4.1262488  -3.8801127  -4.5243974
O    0.1532002  -0.7137325  -3.4947869
H   -0.5991982  -1.2359336  -3.7723729
H   -0.2248746  -0.0099267  -2.9679395
O   -0.8095181  -0.1645893   1.1412220
H   -0.6636909   0.2440202   0.2882132
H   -1.3985472  -0.8964427   0.9587762
O   -1.7261256  -2.8693550  -4.1648232
H   -0.9656721  -3.4418426  -4.2639173
H   -2.2485403  -3.0266480  -4.9510758
O   -0.0588865   1.2768519  -1.3138229
H   -0.2669166   2.2098494  -1.2681026
H    0.8975560   1.2445916  -1.3191423
O    0.3233592  -3.8226447   2.1283881
H   -0.5587028  -3.7014705   1.7774826
H    0.6945350  -4.5318934   1.6039397
O    0.5995867  -4.5033589  -3.9624684
H    0.5333127  -5.1335759  -3.2453314
H    1.5282118  -4.2743669  -3.9951714
O    0.4838446  -2.3685469  -0.9983325
H   -0.2769227  -2.9424521  -1.0861795
H    0.4630185  -1.8212517  -1.7831162
O    2.9129840  -0.6544840  -4.1564592
H    1.9591627  -0.6830709  -4.0839409
H    3.0768653  -0.2090634  -4.9874795
O   -2.2115647  -2.7518400   1.0886615
H   -2.3063036  -3.2005901   0.2487216
H   -3.0552500  -2.8757706   1.5230432
O   -1.9560656  -4.0461997  -1.4087060
H   -1.4675959  -4.8618974  -1.5177281
H   -2.0826320  -3.7217328  -2.3000833
O    2.9674957  -3.8109215  -1.0445068
H    3.2856757  -3.8367924  -1.9466949
H    2.1087290  -3.3929635  -1.1051865
O    3.2287682  -1.2611765   0.4902692
H    3.3215746  -2.0762617  -0.0025537
H    3.1412892  -0.5842318  -0.1805099
O    1.1714819  -1.5027439   1.8619359
H    0.8984636  -2.4357379   1.9466046
H    1.9541257  -1.4132427   1.2860507
H    0.4348769  -0.9448739   1.5482801
52
   Energy =    -988.0243349      kJ/mol
O    4.3481941   1.1188870   1.1410709
H    4.1798524   1.9212905   0.6474508
H    5.1633141   1.2933181   1.6111819
O    0.3790540   2.8553359   3.4108570
H   -0.5223343   2.7574972   3.1046251
H    0.2935763   3.1260775   4.3247737
O    4.0826247  -0.7747336  -1.0936144
H    4.2711921  -0.2411058  -0.3219053
H    4.8684018  -1.3074835  -1.2143756
O    2.7013807   1.4140340  -2.4664073
H    2.1694353   1.1449655  -3.2150644
H    3.2372209   0.6470662  -2.2651937
O    1.0868449   4.1116150   0.8143773
H    0.2398925   4.3799655   0.4586934
H    0.9067559   3.9036104   1.7309761
O   -2.1681199   2.7187431   1.9469121
H   -2.0899109   3.3009405   1.1914118
H   -3.0128868   2.9436632   2.3363103
O   -1.6306199   4.3485602  -0.3924285
H   -1.5535529   3.7809996  -1.1591011
H   -1.9900401   5.1666430  -0.7350782
O    1.9470115   0.5075015   2.6794583
H    2.7314921   0.7859897   2.2073505
H    1.5215087   1.3241876   2.9398854
O    1.4227869  -1.8469401  -0.7021553
H    2.2985392  -1.5227734  -0.9114997
H    0.9231547  -1.7258189  -1.5093409
O   -0.3982611  -1.6104631  -3.0075405
H   -1.1933282  -1.2879783  -2.5836028
H   -0.6351164  -2.4791139  -3.3318808
O    3.6548279   3.3957662  -0.4655796
H    2.8577524   3.7921631  -0.1143084
H    3.3706660   2.9555305  -1.2663891
O    0.6173346   0.7578693  -4.4289419
H    0.7064053   0.6642409  -5.3771778
H    0.2921118  -0.0923771  -4.1337091
O   -1.8598048  -0.0617551   1.0859852
H   -2.1713387  -0.1101365   0.1824051
H   -1.9670416   0.8580426   1.3274885
O    0.7527950   1.3903999  -0.2930616
H    0.9032244   2.2257692   0.1489570
H    1.4659893   1.3232453  -0.9276444
O   -1.1557556   2.1990254  -2.3747228
H   -0.5192862   1.9111625  -1.7205876
H   -0.7249804   2.0400626  -3.2143743
O   -2.6813605  -0.2210476  -1.7371633
H   -2.3463266   0.6284559  -2.0234276
H   -3.5933641  -0.2289871  -2.0270558
O    0.4322034  -0.9545265   1.3793612
H    0.8291266  -1.2538225   0.5396830
H    1.0253203  -0.3414339   1.8531918
H   -0.4466342  -0.5561798   1.2339305
52
   Energy =    -987.9149980      kJ/mol
O   -0.3988137   2.7807893   0.2657772
H    0.2541977   3.3505779   0.6716938
H   -1.1167609   3.3683999   0.0310074
O   -1.4807797   0.5136317   6.4884443
H   -1.0170647   1.3018831   6.2065237
H   -1.4344988   0.5372642   7.4440336
O   -0.5048787  -1.3712446   4.3919573
H   -0.7817182  -0.8323733   5.1327871
H   -0.1722500  -2.1748440   4.7912535
O    2.4028841   2.4943036   3.5621174
H    2.1257701   1.6464924   3.2153103
H    3.2980022   2.3474258   3.8671448
O   -1.0974230   5.9726772   2.0023740
H   -0.9621951   6.9112960   2.1310575
H   -0.2142522   5.6054052   1.9711990
O   -4.2617286   2.4313482   1.0951220
H   -3.8799760   1.6240393   0.7510747
H   -3.7937551   3.1308400   0.6395309
O   -0.0865706   0.0016037  -0.1684672
H   -0.0620155   0.9581632  -0.1840302
H    0.4824762  -0.2644747  -0.8904363
O   -2.7057905   4.6180261  -0.0309756
H   -3.0642496   5.1946121  -0.7054435
H   -2.3124117   5.2121628   0.6078562
O   -3.9655572   0.8386496   4.9052911
H   -3.2520283   0.7942671   5.5414971
H   -3.7487464   0.1707445   4.2551010
O    1.3531835   0.0196354   2.5361063
H    0.7648960  -0.4317255   3.1411206
H    0.9314342  -0.0681060   1.6815419
O   -1.5604427   1.7791075   2.8081869
H   -1.2058965   1.9808335   1.9424762
H   -1.9376143   0.9045370   2.7148098
O    1.4242475   4.5442151   1.7503213
H    2.1777977   4.9468213   1.3191351
H    1.8063202   3.9208566   2.3678129
O   -3.0190483  -0.0596377   0.0177687
H   -2.0915457  -0.0981629  -0.2148385
H   -3.4626521  -0.5309258  -0.6871813
O   -2.9524796  -0.8499371   2.8290729
H   -2.1566487  -1.3116599   3.0923532
H   -2.9509390  -0.8957091   1.8731681
O   -0.2094541   2.7456244   5.0892425
H    0.7270731   2.7852957   4.8963846
H   -0.5991337   2.3574329   4.3061024
O   -2.4190209   4.5822426   4.2297423
H   -1.6928500   4.1079933   4.6342353
H   -2.0144336   5.0788201   3.5187070
O   -4.1278874   2.9092342   3.5424160
H   -4.1300182   2.7109068   2.5869855
H   -4.0435473   2.0948741   4.0733492
H   -3.4313806   3.5539627   3.7691076
52
   Energy =    -987.9111907      kJ/mol
O   -0.6833236   1.8804596  -1.0275506
H   -1.0327957   1.2501558  -0.3979176
H    0.0559414   1.4285128  -1.4338542
O   -0.2265789   3.7593021   1.1482948
H   -0.3380210   3.3345588   0.2979860
H    0.0680171   4.6449669   0.9369601
O    1.4911392   0.0043403  -1.7773614
H    2.2321073   0.0100185  -2.3829894
H    1.8791271  -0.1965686  -0.9259202
O   -2.4630030  -2.6321435   1.9139691
H   -3.2172238  -2.7725265   1.3418723
H   -2.8424149  -2.3473434   2.7451049
O   -1.6946012   1.1582187   4.4813643
H   -1.4352056   1.5008496   5.3364487
H   -0.8782008   1.1116206   3.9842021
O   -3.5598380  -1.0679785   4.1569796
H   -2.9571121  -0.3504463   4.3511969
H   -3.9264343  -1.3097724   5.0072702
O   -5.1797095  -0.2606168   1.8724867
H   -4.7130498  -0.5246144   2.6651943
H   -5.1261019  -1.0237504   1.2975045
O    0.4051852  -2.8373394   1.4165952
H    0.5768015  -3.6668061   0.9711919
H   -0.5365101  -2.8471097   1.5867886
O   -2.7661762   2.9736401   2.3582499
H   -1.9593549   3.3190310   1.9766798
H   -2.4728809   2.4410322   3.0972749
O   -1.0862818  -1.5727555  -1.5279203
H   -1.2259847  -1.1893030  -0.6623000
H   -0.2301065  -1.2433848  -1.8005557
O   -4.7879992  -2.5356269   0.1101245
H   -4.5343857  -2.1891086  -0.7451278
H   -5.4642377  -3.1840676  -0.0850096
O    2.1489287  -0.6105763   1.0320529
H    1.6241844  -1.3958175   1.1866200
H    3.0123257  -0.8262401   1.3840273
O    0.3939501   1.2272927   2.5240038
H    0.4185390   2.0788762   2.0880541
H    1.0815509   0.7184744   2.0948646
O   -3.6103625   1.5166571  -1.4936373
H   -3.7024872   0.6239949  -1.8260804
H   -2.6761557   1.7075457  -1.5753106
O   -1.7898391   0.0459923   0.9724563
H   -2.0649895  -0.7863963   1.3562176
H   -1.1139511   0.3719040   1.5664328
O   -3.7972173  -1.3032473  -2.3514736
H   -2.8624831  -1.4681102  -2.2292306
H   -3.9696607  -1.5612905  -3.2567516
O   -4.3438327   1.8213004   0.8469584
H   -4.0107958   1.6846034  -0.0600069
H   -4.6485885   0.9830829   1.2428131
H   -3.6746360   2.2559461   1.4086028
52
   Energy =    -987.9111904      kJ/mol
O    3.8719930  -3.9691346  -1.0358730
H    3.4062744  -3.9763138  -1.8718789
H    4.7536063  -4.2736344  -1.2500902
O    2.1920847  -3.2632053   3.0530123
H    1.2846106  -3.0558970   3.2751949
H    2.6191735  -3.4049915   3.8976087
O    2.2011776  -3.8711528  -3.4355914
H    2.4666518  -3.9722296  -4.3494614
H    1.9081059  -2.9624735  -3.3703070
O    1.1902224  -1.2971987  -2.7627037
H    0.9608460  -1.5325805  -1.8639084
H    0.4812757  -0.7210745  -3.0478825
O    2.9389929  -1.7389603   0.6447849
H    2.9084725  -2.1413022   1.5125641
H    3.3931648  -2.3806071   0.0990116
O   -0.6344249  -2.6460036   3.4655551
H   -1.0179126  -2.5122432   4.3320981
H   -1.0047842  -1.9455151   2.9288978
O   -1.0692587   1.2940248  -0.2876043
H   -0.1226714   1.2144454  -0.1714538
H   -1.2728584   2.1819148   0.0057380
O    2.1426894  -5.2458140   0.9172342
H    2.7604739  -4.8846608   0.2818115
H    2.1909403  -4.6493294   1.6640469
O   -0.3248067  -4.9666281  -2.3669492
H    0.4875648  -4.6535991  -2.7643367
H   -0.9399921  -4.2417930  -2.4765497
O   -2.0119698  -2.5287659  -2.0099435
H   -1.9851497  -1.6982114  -2.4846130
H   -1.2621036  -2.4899773  -1.4166077
O    1.7338747   0.8394216   0.0000929
H    2.1976656   0.0297169   0.2125254
H    2.3600993   1.3456446  -0.5170456
O   -1.4313382   0.2063939  -3.0059819
H   -1.3983771   0.7086517  -2.1920396
H   -1.8170014   0.8074868  -3.6430081
O   -1.8223393  -4.6084249   1.5447731
H   -1.4582809  -4.0421180   2.2249270
H   -2.5271257  -4.0917495   1.1546785
O    0.2209069  -2.4813156  -0.1121333
H   -0.3580769  -1.9941018   0.4737435
H    1.1013575  -2.3013841   0.2169301
O   -1.7800505  -0.9962996   1.4249430
H   -1.6798094  -0.1861806   0.9254330
H   -2.5608997  -1.4095682   1.0570642
O   -3.7762178  -2.8409279   0.2841688
H   -3.3905853  -2.8056422  -0.5909848
H   -4.7044982  -3.0153271   0.1301180
O   -0.1326879  -5.5711954   0.0219340
H   -0.2139223  -5.2852449  -0.9074846
H    0.7675178  -5.4135928   0.3639526
H   -0.8055936  -5.1435604   0.5845278
52
   Energy =    -987.8137684      kJ/mol
O   -0.2120592  -1.6092416   1.2426791
H   -0.5778104  -0.9441981   1.8255982
H   -0.8430929  -1.6729397   0.5260271
O   -1.5487777   1.7145694  -0.0034660
H   -1.5408220   1.3950735   0.8985930
H   -1.3023327   2.6366260   0.0667310
O   -1.9308208   0.4152705   2.5937238
H   -1.8877788   0.6987850   3.5067508
H   -2.7472678  -0.0805307   2.5350153
O   -3.5979337  -4.4497632  -1.4516982
H   -3.7839177  -4.5285736  -0.5162570
H   -2.8832727  -5.0670707  -1.6067541
O   -3.5831108   0.0040958  -3.6019613
H   -3.9092532   0.4523356  -4.3820660
H   -3.7883255  -0.9184723  -3.7523152
O   -4.1429909  -2.8401224  -3.7741203
H   -4.8108453  -3.2311198  -4.3370969
H   -4.1455197  -3.3835495  -2.9863818
O   -1.2354254  -3.4521263  -3.9665887
H   -1.2005430  -4.2949543  -3.5146204
H   -2.1672360  -3.2365861  -4.0000950
O   -3.9825765  -4.1059997   1.4206803
H   -4.5482641  -4.5777423   2.0316693
H   -4.1514091  -3.1817543   1.6026615
O   -0.8504658   0.4714687  -2.6080319
H   -1.7353048   0.3880471  -2.9629291
H   -0.9765885   0.8409922  -1.7343061
O   -1.0294722  -4.4778561   1.6244160
H   -0.7531678  -3.5617225   1.6387845
H   -1.9856993  -4.4396854   1.6195080
O    0.7395692  -5.5484530  -0.3400705
H    1.3658481  -6.1574627   0.0507403
H    0.1640284  -5.2998020   0.3829625
O   -4.3789977  -1.1645302   1.8253918
H   -5.2239705  -0.9120908   2.1970726
H   -4.3610411  -0.7459574   0.9649700
O   -3.9473581   0.1936727  -0.6867231
H   -4.0586120   0.2477963  -1.6356933
H   -3.2734656   0.8431710  -0.4870427
O    1.4078590  -2.7116327  -0.9262926
H    1.0615993  -2.3060973  -0.1316250
H    1.2887266  -3.6509766  -0.7873973
O   -1.9878304  -2.0238972  -0.9713531
H   -2.6527235  -1.3363172  -0.9396944
H   -2.4839669  -2.8309197  -1.1070532
O   -1.2593081  -5.9101885  -2.4022305
H   -0.5495123  -5.8824206  -1.7609271
H   -1.1907494  -6.7787855  -2.7980717
O    0.2243418  -1.7664822  -2.8849105
H   -0.2275075  -0.9213853  -2.7009837
H    0.6518132  -2.1218196  -2.0829197
H   -0.3871365  -2.4170889  -3.2785994
52
   Energy =    -987.7522845      kJ/mol
O   -1.7072701   0.8359807  -1.2845713
H   -2.5281792   1.0797194  -1.7118312
H   -1.9640636   0.5856010  -0.3973180
O    2.9638065  -3.9734396   0.9738465
H    3.1825788  -4.8887593   0.8001232
H    3.1335531  -3.8597907   1.9087910
O    3.3163826  -3.2417961   3.7540682
H    3.8033930  -3.7125032   4.4301651
H    2.5406198  -2.9093163   4.2051786
O   -1.1741202  -2.4028476   2.8642795
H   -0.5844951  -2.3138180   3.6127895
H   -1.9044644  -2.9251795   3.1953659
O   -0.4807005   2.4556124   2.6361261
H    0.1698214   2.0929580   3.2370872
H   -0.8781447   3.1786058   3.1210694
O    3.0319599   1.6164883  -1.5871417
H    3.7558515   1.4367948  -0.9875230
H    2.3318523   1.9478141  -1.0250707
O    1.6205799   0.7875884   3.9314675
H    1.7333438   0.4697159   3.0358712
H    2.4873380   1.1051464   4.1839327
O    0.6476762   2.1985701  -0.0850745
H    0.2882578   2.5065995   0.7466631
H   -0.1172315   1.9195491  -0.5879808
O    4.0098218  -2.1356417  -1.0368470
H    3.7135532  -2.6961401  -0.3199664
H    4.5486414  -1.4683415  -0.6123059
O    0.9113263  -1.9171612   4.8962811
H    0.6991157  -1.9261337   5.8294142
H    1.1122702  -1.0012459   4.7050432
O    1.6531923  -0.2299149   1.1886176
H    1.2521337   0.4881448   0.6993391
H    1.1706529  -1.0081988   0.9106227
O   -1.9111135   0.1304376   1.4683769
H   -1.5073406   0.8383795   1.9700113
H   -1.7007650  -0.6625640   1.9610769
O    5.2567068   0.4170107  -0.1159548
H    6.1781504   0.6726913  -0.1536438
H    5.1179845   0.1541791   0.7937303
O    4.2321301  -0.7854429   2.2858983
H    4.1275475  -1.5733474   2.8189276
H    3.3865476  -0.6762029   1.8512628
O    0.3651376  -2.7607563   0.4448121
H   -0.1696888  -2.8259409   1.2357374
H    1.1349397  -3.2979075   0.6311579
O    0.1457816  -1.2786541  -1.9693775
H    0.0916130  -1.8471085  -1.2014083
H   -0.5158646  -0.6045298  -1.8156505
O    2.4946270  -0.6885114  -2.3519752
H    3.0737092  -1.3095678  -1.8712066
H    1.5530995  -0.9114812  -2.2254998
H    2.6773378   0.2356938  -2.0977171
52
   Energy =    -987.6480690      kJ/mol
O    2.6353112   0.5746439  -0.5550795
H    1.9053791   0.3141704   0.0063507
H    3.4172668   0.3404508  -0.0555294
O   -4.3890805  -0.3378945  -3.3587539
H   -5.2705051  -0.5903551  -3.6329902
H   -3.8113216  -0.9453204  -3.8203593
O   -2.3360581  -1.9775179  -4.5609238
H   -2.4051640  -2.7138287  -5.1683133
H   -1.8446016  -2.3256977  -3.8172218
O   -1.7227697  -2.1996466   0.4189838
H   -1.8088567  -2.8615901   1.1047470
H   -1.1164160  -1.5549339   0.7830332
O   -0.4530530   2.9554138   1.7588397
H   -0.3880460   3.5942162   2.4684571
H    0.1746042   3.2601756   1.1038451
O   -0.4961480   4.3369549  -2.3256606
H    0.1664673   3.9125463  -1.7809868
H   -0.4655025   3.8606040  -3.1551194
O    1.7970047  -1.0716461  -2.8897668
H    2.1557702  -0.5261536  -2.1900694
H    2.5491142  -1.5622580  -3.2206480
O    1.4997574   3.3663613  -0.4299669
H    2.2204345   3.9949526  -0.3932418
H    1.9265543   2.5199022  -0.5611255
O   -3.6819039   2.4657466  -3.6428404
H   -3.9060303   1.5367111  -3.5927242
H   -2.8948791   2.4933736  -4.1866051
O   -0.6907927  -2.5814157  -2.3269027
H   -0.9641196  -2.5116228  -1.4124233
H    0.1573828  -2.1392742  -2.3578930
O   -1.0096128   1.0922497  -1.7802151
H   -0.8058889   0.7549612  -2.6523300
H   -1.8462164   0.6855432  -1.5554143
O    0.0301762   0.1514673   0.7870102
H   -0.0868737   0.8906104   1.3835151
H   -0.3149317   0.4619506  -0.0498601
O   -1.0243504   2.9047495  -4.8193131
H   -0.6712915   2.0157994  -4.8504308
H   -0.8519610   3.2616647  -5.6903727
O   -0.2677141   0.1942862  -4.5151746
H    0.4952074  -0.2385965  -4.1325330
H   -0.8916661  -0.5142082  -4.6719256
O   -3.4266846  -0.0466740  -0.6167800
H   -3.8807224  -0.2733173  -1.4281577
H   -3.0622489  -0.8754236  -0.3065992
O   -3.0643115   2.5718372   0.4869468
H   -3.1718246   1.6441310   0.2780128
H   -2.2357466   2.6155928   0.9638293
O   -2.8326808   3.7387990  -1.6902714
H   -1.9072635   3.9821953  -1.8814434
H   -3.2193655   3.2161669  -2.4179501
H   -2.9069561   3.2692030  -0.8381279
52
   Energy =    -987.5741580      kJ/mol
O    2.7602750   1.6161698   0.6995537
H    2.3079915   1.5132543   1.5366315
H    2.8431720   0.7249646   0.3608316
O    1.4015020   3.3611185  -1.1002623
H    1.9348805   2.8370309  -0.5030264
H    1.9377778   4.1313796  -1.2872312
O    1.2471997   1.2536544   3.2015891
H    1.6043405   1.6594511   3.9912921
H    0.3693178   1.6252308   3.1172942
O   -2.7349327  -1.8662844   0.4627645
H   -2.7480495  -1.6164211   1.3864785
H   -2.1943906  -2.6555449   0.4356852
O   -2.3828995   1.7488458  -2.6263878
H   -2.7816897   0.8859697  -2.5156518
H   -2.9117595   2.1722745  -3.3023068
O   -3.4264951  -0.9342172  -2.1498801
H   -4.2836574  -1.2456078  -2.4399832
H   -3.3685951  -1.2094056  -1.2351286
O   -0.9081296  -2.4770348  -2.6118547
H   -0.9208736  -3.0605887  -1.8534658
H   -1.7349754  -1.9980352  -2.5595414
O   -2.4143093  -0.7155395   3.1027833
H   -2.2396458   0.2224878   3.0289684
H   -2.9706233  -0.7954597   3.8773662
O    0.4986587   1.3345151  -2.9935131
H   -0.4470423   1.4738410  -2.9478038
H    0.8687305   2.0170154  -2.4339673
O    0.4470154  -1.6430353   2.9723714
H   -0.4914400  -1.4780611   3.0614570
H    0.8535146  -0.7848571   3.0912820
O    1.4867072  -3.7815698   1.4380991
H    1.1716860  -3.1716917   2.1049287
H    2.0464563  -4.3922917   1.9172138
O   -1.5558856   2.0760639   2.7185843
H   -1.5204850   2.3547312   1.8037386
H   -1.9726957   2.8063361   3.1755559
O   -1.2727838   2.7402161  -0.0683886
H   -0.4295024   3.0816740  -0.3652626
H   -1.7695879   2.5956342  -0.8734557
O    2.0765309  -1.3021705  -0.1291042
H    2.1255235  -2.1620505   0.2880976
H    1.2613038  -0.9229186   0.1986518
O   -0.4345755  -0.0984369  -0.0923281
H   -0.7256542   0.8130691  -0.0755564
H   -1.2218052  -0.6050578   0.1063072
O   -0.9336747  -4.0779360  -0.1636006
H   -1.1775260  -5.0017507  -0.2179528
H   -0.1225741  -4.0736947   0.3442862
O    1.0780091  -1.0027815  -2.4359277
H    0.8620353  -0.0681557  -2.6148569
H    1.4988004  -1.1083481  -1.5618706
H    0.2895339  -1.5713673  -2.5207961
52
   Energy =    -987.5423200      kJ/mol
O   -1.6473389   0.7634991   2.4653088
H   -1.6187177   0.5277730   3.3923823
H   -2.1301644   0.0485562   2.0510778
O   -3.6595542  -5.2001874   0.6897773
H   -3.7973593  -6.1457821   0.6377043
H   -2.8243825  -5.0549386   0.2456577
O   -1.1507172  -4.3531209  -0.5669076
H   -0.4938575  -4.9098302  -0.9845934
H   -0.6562630  -3.8325471   0.0658397
O   -1.0987510  -2.6467709   4.0291404
H   -0.5246661  -3.1282233   4.6245238
H   -1.3798282  -1.8830013   4.5326311
O   -4.7638340   0.8714536   4.5547160
H   -4.6386995   1.4901767   3.8354286
H   -5.4464204   1.2678990   5.0957872
O   -4.7267184   0.9862394  -0.2403375
H   -4.5093065   1.5538415   0.4988588
H   -3.8851826   0.8036621  -0.6578712
O    0.1738672   0.2755528   0.2243434
H   -0.2464151   0.6059747   1.0180911
H    1.0418466   0.6786093   0.2272497
O   -3.9837385   2.5159009   2.2033033
H   -3.1181790   2.1131823   2.2702031
H   -3.8094168   3.4566826   2.1834782
O   -5.3793749  -3.0861639  -0.6372191
H   -5.0941419  -3.8535520  -0.1416295
H   -4.6193423  -2.8472659  -1.1674355
O    0.1361441  -2.6048610   1.3030089
H   -0.2601765  -2.5325819   2.1710855
H    0.1529699  -1.7071643   0.9717856
O   -3.0150545  -1.3467784   1.1074312
H   -2.9184983  -1.7123435   0.2282894
H   -3.2062704  -2.1030931   1.6617559
O   -2.0848958  -0.1810954   5.2548112
H   -2.9915489   0.1181568   5.1893932
H   -1.7766653   0.1691400   6.0903831
O   -2.1077078   0.5334668  -1.5924558
H   -1.8983085   1.0656524  -2.3597769
H   -1.3050571   0.5381498  -1.0713213
O   -2.8625662  -2.2819399  -1.7319863
H   -2.1258403  -2.8720487  -1.5743229
H   -2.4575614  -1.4282127  -1.8835522
O   -3.7140754  -3.4608221   3.0203772
H   -3.6588250  -4.1814633   2.3931015
H   -2.8421122  -3.4169118   3.4122998
O   -5.7452972  -1.4476148   3.0399410
H   -5.4271286  -0.7238080   3.5791290
H   -5.0905214  -2.1363611   3.1528501
O   -5.9470789  -1.0148282   0.6045901
H   -5.8410136  -1.1453040   1.5657935
H   -5.4298672  -0.2488595   0.2915893
H   -5.7174939  -1.8237820   0.1095446
52
   Energy =    -987.4609569      kJ/mol
O    2.8250505  -3.1737053  -1.5819929
H    2.2764094  -3.2574255  -2.3616307
H    3.7212504  -3.1829911  -1.9175383
O    1.8772958  -2.8136966   2.7541471
H    2.4761825  -2.7653254   3.4990270
H    1.0099353  -2.8998735   3.1492554
O    0.9573390  -3.3741058  -3.8161697
H    1.0959814  -3.4150102  -4.7621910
H    0.3588783  -2.6374873  -3.6933312
O   -0.9492039  -1.4321797  -2.9990713
H   -1.8984506  -1.5054663  -2.9020605
H   -0.6906665  -0.7844547  -2.3437378
O    1.6532087  -1.2216729   0.2829564
H    1.8615351  -1.5924612   1.1402588
H    2.1276187  -1.7735592  -0.3384999
O   -0.8450270  -3.1058866   3.7579657
H   -1.0942816  -3.0379936   4.6794395
H   -1.5136655  -2.6048584   3.2913345
O   -3.0732932   0.1774687   0.0287025
H   -3.4568092   1.0196205   0.2727255
H   -2.1667169   0.3837401  -0.1980634
O    2.1015330  -4.8697067   0.6852200
H    2.0725655  -4.2383459   1.4038268
H    2.4017609  -4.3616425  -0.0681625
O   -0.9720079  -4.7489185  -1.9551635
H   -0.3925117  -4.5848874  -2.6988900
H   -0.9858313  -3.9211813  -1.4750477
O   -3.9692583  -4.3284518  -1.3723785
H   -3.1315011  -4.6834040  -1.6690653
H   -3.9768375  -3.4284479  -1.6976274
O   -0.3113750   0.5467186  -0.8343090
H    0.0825735   1.3770772  -1.1010680
H    0.4026768   0.0662231  -0.4158530
O   -3.8696558  -1.5269799  -2.2393945
H   -4.5951887  -1.1676486  -2.7496241
H   -3.7624374  -0.9150362  -1.5114657
O   -1.6631886  -5.4900253   2.1289892
H   -1.3529469  -4.7988740   2.7137208
H   -2.5614702  -5.2381374   1.9156963
O   -0.7577834  -2.9416595   0.1554019
H   -1.4191242  -2.5969509   0.7551148
H   -0.0208789  -2.3366691   0.2379227
O   -2.8332813  -1.9896206   2.0084845
H   -3.4713558  -2.6722574   1.8017984
H   -3.0735619  -1.2573309   1.4411502
O   -4.3029456  -4.4462677   1.4521686
H   -4.2753666  -4.4696410   0.4958504
H   -5.1430634  -4.8453766   1.6774803
O   -0.1479477  -5.7948390   0.1972483
H    0.7358720  -5.4389058   0.4078664
H   -0.7733276  -5.6485900   0.9318889
H   -0.4895551  -5.4241206  -0.6382503
52
   Energy =    -987.4510271      kJ/mol
O   -2.8907285  -3.9245064  -1.3550487
H   -2.5351198  -4.0909164  -2.2278037
H   -2.7796209  -4.7529793  -0.8890669
O    2.9419956  -3.0870261   1.2708683
H    3.8712740  -3.0271873   1.4915766
H    2.7266846  -4.0119516   1.3892118
O    0.3046994  -6.8732325  -0.6627285
H   -0.5895419  -6.7945808  -0.3310695
H    0.3449894  -7.7531624  -1.0368291
O    0.9156159  -4.7023908  -2.5833516
H    0.1219479  -4.4558922  -3.0578837
H    0.6468544  -5.4372254  -2.0323193
O   -1.9271123  -0.7773404  -3.3033016
H   -2.2440589  -0.0989730  -3.8992997
H   -2.5818030  -0.8086097  -2.6059827
O   -2.4138824   0.0272343   1.1763375
H   -2.8746174  -0.4633363   0.4959590
H   -2.2457067  -0.6168485   1.8638879
O   -2.2946164  -6.1519640   0.4924481
H   -2.9664022  -6.6596340   0.9472296
H   -1.9088391  -5.6009420   1.1731843
O   -3.8118295  -1.2413764  -1.0657345
H   -3.6634112  -2.1860445  -1.1034908
H   -4.7634487  -1.1466989  -1.1019056
O    1.2764622  -0.8843441   2.1595295
H    0.5449972  -1.2536264   2.6539391
H    1.7957236  -1.6439930   1.8965611
O    1.9076709  -5.7819324   1.5670768
H    1.5237829  -6.2160700   0.8054958
H    2.3344385  -6.4862637   2.0545582
O   -0.6984961  -2.4774784  -0.0560662
H   -1.3337977  -2.9346304  -0.6067523
H    0.1110411  -2.4861492  -0.5663852
O   -1.5139878  -3.6649411  -3.9079591
H   -1.6347603  -3.8752665  -4.8337174
H   -1.5906417  -2.7119039  -3.8667814
O   -1.3328048  -1.6839219   3.3172705
H   -1.2542839  -2.6240552   3.1565377
H   -1.5717212  -1.6179978   4.2416212
O   -0.6308063  -4.3213674   2.1727757
H   -0.5610708  -3.7211490   1.4306664
H    0.1979307  -4.7999551   2.1725683
O    1.9484484  -2.3211494  -1.3837179
H    2.4155377  -2.5700574  -0.5863952
H    1.7660870  -3.1512539  -1.8236294
O    0.5097678   0.0812397  -1.8732258
H    1.0728422  -0.6923356  -1.8537401
H   -0.2498097  -0.1882144  -2.3892567
O   -0.0370894   0.4522673   0.5252495
H    0.1644859   0.2802644  -0.4138820
H   -0.9809529   0.2983601   0.7192079
H    0.5361962  -0.0748401   1.1132010
52
   Energy =    -987.4373712      kJ/mol
O    1.4773541   0.4287659   0.4410842
H    1.6259921  -0.0555602   1.2529871
H    0.5883092   0.1903278   0.1791726
O    0.5562324   3.2013576   0.6336177
H    1.0746791   2.3973709   0.6077400
H    1.1901014   3.8887622   0.8374221
O    1.2368675  -1.3164013   2.8474515
H    1.7533699  -1.5142212   3.6284405
H    0.3882084  -1.0328587   3.1869109
O   -3.5308660  -2.1067998  -0.8034002
H   -3.3610315  -2.4641558   0.0679804
H   -3.0870483  -2.7091607  -1.4000898
O   -3.6463071   2.6139070  -0.6896224
H   -4.0781869   1.8673792  -1.1043842
H   -4.2764097   3.3297947  -0.7691636
O   -4.7286971   0.2091970  -1.9249685
H   -5.6419658   0.0934833  -2.1865061
H   -4.5119647  -0.5929209  -1.4501156
O   -2.4224800  -0.4987214  -3.6869028
H   -2.3173942  -1.4333251  -3.5099163
H   -3.2101844  -0.2503867  -3.2034746
O   -2.6890306  -2.8225384   1.8838614
H   -1.8852325  -3.3099119   1.7043429
H   -2.4020571  -2.0681353   2.3980340
O   -0.9590216   2.8001936  -1.8300411
H   -1.8561181   2.8000953  -1.4967708
H   -0.4202594   3.0113296  -1.0678022
O    0.2051316  -2.8378737   0.4710529
H   -0.2930337  -2.0605114   0.2192782
H    0.6901647  -2.5693797   1.2511203
O    0.8473797  -3.4063308  -2.2657084
H    1.4844578  -4.1007612  -2.4322889
H    0.7439437  -3.3992248  -1.3143400
O   -1.5268218  -0.4494228   3.3331026
H   -1.9436720  -0.2764232   4.1769973
H   -1.7010124   0.3357095   2.8143770
O   -1.8902355   1.7916651   1.5293957
H   -2.5813043   2.1708999   0.9867575
H   -1.1360978   2.3645863   1.3919587
O    1.5051741  -0.5256667  -2.4013630
H    1.7333149  -0.2963000  -1.5006999
H    1.3570297  -1.4708367  -2.3777387
O   -1.2299696  -0.3041956  -0.4133600
H   -1.5406823   0.3776737   0.1819240
H   -2.0043875  -0.8372475  -0.5922000
O   -1.9935923  -3.2905807  -2.9778521
H   -2.2290710  -4.0065735  -3.5675599
H   -1.0563017  -3.4061291  -2.8229775
O   -0.4023143   0.8276237  -3.1991916
H   -0.6015573   1.5835809  -2.6152253
H    0.3278626   0.2871980  -2.8428667
H   -1.1975646   0.2860409  -3.3618282
52
   Energy =    -987.3208552      kJ/mol
O   -0.4367683   4.2995421   1.1874663
H   -0.4858257   4.2814915   2.1430388
H   -0.1809782   3.4101257   0.9438249
O   -3.2017299   3.6130863   0.3431208
H   -3.7768099   4.3514417   0.1432067
H   -2.3561409   4.0148642   0.5416277
O    3.6966660   5.0927657   0.5065037
H    4.4770064   5.5595844   0.2081743
H    2.9725347   5.5197110   0.0491166
O    1.4990064  -0.6790840   2.3300803
H    2.2140186  -0.6448413   1.6949140
H    1.6904132   0.0290109   2.9447479
O   -3.1138170  -0.8446727   0.7956091
H   -3.8211047  -1.4819040   0.6979797
H   -2.3248889  -1.3763635   0.8992846
O   -0.5905316  -2.2717200   1.1520905
H   -0.5213011  -3.1965884   1.3880497
H    0.0595123  -1.8348222   1.7020128
O    0.7702539  -1.1168499  -1.2425031
H    1.6349888  -0.9126792  -0.8869765
H    0.3155224  -1.5604136  -0.5267365
O    1.8342591   1.9248631   3.6537097
H    0.9829474   2.3174054   3.8461421
H    2.3697880   2.1260037   4.4209141
O   -2.6549658   1.2168691  -1.2484559
H   -2.8813696   2.0273411  -0.7926845
H   -2.8570235   0.5240468  -0.6199487
O    2.9620457   2.3623652   0.9669599
H    2.5851153   2.3183321   1.8455018
H    3.3413077   3.2393252   0.9126197
O    1.2765478   2.8620422  -1.3867944
H    1.7909701   2.6712118  -0.6026996
H    1.2079792   3.8164630  -1.4019777
O   -0.8131472   3.1223870   4.0035747
H   -1.4970628   2.5654185   3.6322301
H   -1.1771426   3.4270091   4.8345765
O   -2.7416173   1.5835727   2.4463678
H   -3.0970880   2.2377908   1.8451268
H   -3.0512229   0.7467795   2.1002858
O    1.1266819   5.7827294  -0.7840810
H    0.7410704   6.5622872  -1.1833863
H    0.5074611   5.5335583  -0.0982744
O   -0.2154750   1.3108569   0.9072646
H    0.3492554   0.6780086   1.3504732
H   -1.0330484   1.2917359   1.4043152
O    3.2759635  -0.3102400   0.0015894
H    4.1563010  -0.5304852  -0.3023008
H    3.3207478   0.6227858   0.2096965
O   -0.2680189   1.0318950  -1.9356651
H    0.2895086   1.7917002  -1.6825943
H    0.1230859   0.1897143  -1.6357411
H   -1.1804808   1.1363286  -1.6059795
52
   Energy =    -987.1835186      kJ/mol
O   -2.0907526  -0.9691622   1.7011018
H   -1.4373786  -1.6016728   1.9992359
H   -1.6442268  -0.1239406   1.7465593
O   -0.5068154   1.4484242   1.6116886
H   -0.2629462   1.7889499   0.7512112
H   -0.5611726   2.2239997   2.1697023
O   -3.3988430  -5.2036417   0.4915380
H   -3.8022414  -4.5094294   1.0122974
H   -3.9601311  -5.9658388   0.6324727
O   -0.5041591  -4.6843655   0.3579023
H   -0.5564860  -3.8165273  -0.0420602
H   -1.4142374  -4.9727493   0.4245633
O    1.5058476  -0.7398962   1.3599097
H    0.9752828   0.0207392   1.5961005
H    1.1921219  -1.4384367   1.9339032
O    0.3915879   2.0719272  -1.0742380
H    0.6794421   2.9047635  -1.4475675
H    1.1287280   1.4782954  -1.2159316
O    2.4334477   0.0676979  -1.2901042
H    2.6209660  -0.7161177  -1.8061674
H    2.3941030  -0.2442652  -0.3862334
O   -4.3396604  -2.8156238   1.7696989
H   -3.7135354  -2.1076493   1.9200017
H   -5.1563218  -2.4991585   2.1553997
O   -3.0874134  -3.3200205  -1.7123450
H   -3.2587969  -4.0227137  -1.0856862
H   -2.4178378  -3.6770404  -2.2954886
O   -1.0473228  -4.2971581  -3.5249080
H   -0.2610700  -4.6542239  -3.1124011
H   -1.2173685  -4.8820897  -4.2630074
O   -0.0871216  -2.8561753   2.6887170
H   -0.0204816  -3.2837320   3.5423010
H   -0.1631942  -3.5776747   2.0646153
O    1.3873283  -4.9534821  -1.9858548
H    0.9207201  -4.9313851  -1.1506065
H    1.8747908  -5.7767980  -1.9662966
O   -1.7279605   0.4310311  -2.2548435
H   -1.0919010   1.0474663  -1.8925077
H   -1.2144836  -0.1284851  -2.8371960
O    2.6457371  -2.4028917  -2.9058786
H    3.4593337  -2.5896517  -3.3738877
H    2.3671445  -3.2512767  -2.5616690
O   -0.1861712  -2.0834446  -0.6901941
H    0.4155922  -1.5461569  -0.1753601
H   -0.0344219  -1.8127434  -1.5954810
O   -0.0940023  -1.4944679  -3.6093653
H   -0.4757160  -2.3577087  -3.7673571
H    0.8511931  -1.6412954  -3.6393394
O   -2.8922753  -1.0902187  -0.6896332
H   -2.9400731  -1.9935076  -1.0556525
H   -2.5053381  -1.0907022   0.2061709
H   -2.4046696  -0.4913477  -1.2861060
52
   Energy =    -987.0837830      kJ/mol
O   -1.1621817   2.0888260   0.8648481
H   -1.6022623   2.9078706   1.0914453
H   -0.2357276   2.3220962   0.8089996
O    1.7188375  -3.0769746   4.5434940
H    1.5695290  -3.1571635   5.4853687
H    1.6260995  -2.1413538   4.3649872
O    3.7499007  -3.7155632   2.5483364
H    3.2005385  -3.5614702   3.3166513
H    4.4489123  -4.2876814   2.8644295
O    3.6215110   1.3958910   2.3519968
H    4.3835489   1.8072230   2.7593730
H    3.9668353   0.6013761   1.9453662
O    1.3344568   0.3660909  -1.4786939
H    0.4146768   0.4534781  -1.7281321
H    1.5171390   1.1485677  -0.9588781
O   -2.2822056  -2.1464593  -0.5301986
H   -2.0503917  -1.3112880  -0.9359110
H   -1.6749445  -2.7772301  -0.9164800
O    3.1843567  -1.8617412  -1.5116640
H    3.6909782  -1.9427805  -2.3195121
H    2.5965141  -1.1234617  -1.6705213
O   -1.6495823   0.5225874  -1.5719826
H   -2.2963050   0.9090475  -2.1621095
H   -1.6639543   1.0861058  -0.7986187
O   -0.1006979  -3.9984749   2.4319316
H    0.4611198  -3.7732306   3.1731989
H    0.5048016  -4.1220317   1.7012091
O    4.3061600  -1.1108977   1.1649338
H    4.0313181  -1.3230582   0.2731372
H    4.1961199  -1.9282343   1.6504268
O    0.6903757  -1.3107375   0.8523141
H    0.8729185  -0.7503181   0.0983516
H    1.1356875  -2.1338960   0.6524173
O    1.6955068   2.5417722   0.4838636
H    2.0309038   3.3910594   0.1973828
H    2.3479170   2.2246876   1.1080987
O   -0.4161437  -4.1503684  -1.3544025
H    0.4061402  -4.2369868  -0.8725335
H   -0.6396477  -5.0451893  -1.6097313
O    2.0301723  -3.9034745   0.2308359
H    2.6729457  -3.9819326   0.9354904
H    2.4775623  -3.3962246  -0.4462099
O    1.4692779  -0.4022805   3.4639172
H    1.3190219  -0.7176346   2.5729480
H    2.1747661   0.2382936   3.3755856
O   -1.4365850  -0.0230046   2.9244854
H   -0.5453609  -0.0447057   3.2724796
H   -1.4179814   0.6662897   2.2608753
O   -1.8248647  -2.2659883   1.9016188
H   -1.1140653  -2.9025152   2.1060285
H   -1.6346705  -1.3878709   2.2823043
H   -1.9840075  -2.2088415   0.9405811
52
   Energy =    -987.0672110      kJ/mol
O   -3.2258101   1.1424483   3.0753497
H   -3.4199591   0.5336105   2.3629777
H   -4.0379887   1.6332630   3.1991165
O    1.1927715   2.0301664   3.3649112
H    1.2565574   1.4288551   4.1066708
H    2.0919437   2.1173032   3.0490824
O   -3.4543493  -0.9379971   1.0003749
H   -4.2182642  -1.4747981   0.7903038
H   -2.8778034  -1.5233368   1.4911127
O   -1.3725065  -2.2920714   2.5929446
H   -1.5632607  -2.0768519   3.5057122
H   -0.7790590  -1.5997475   2.3024985
O    1.1447438  -0.2394961   5.1953117
H    0.1977708  -0.3706463   5.2388202
H    1.4316891  -0.2601345   6.1080481
O    3.8067767   1.7877608   2.0332135
H    3.8296566   0.9020756   2.3950000
H    4.6832592   2.1358026   2.1959912
O    3.3173770  -0.7874262   3.2329591
H    2.6092903  -0.7560263   3.8759820
H    3.1792141  -1.6103495   2.7643873
O   -1.0904992   2.7728901   1.8535307
H   -1.8119980   2.2811838   2.2453415
H   -0.3511082   2.6236145   2.4424865
O   -1.5278180  -0.0776603  -1.0801407
H   -1.0396572  -0.8841751  -1.2447134
H   -2.1908114  -0.3260192  -0.4362395
O   -0.0984258  -2.5972834  -1.4704277
H   -0.1529726  -3.1190174  -2.2708461
H   -0.0907365  -3.2426345  -0.7638060
O   -1.7813619  -0.5636985   5.0709301
H   -2.2479391   0.0688958   4.5250533
H   -2.3139750  -0.6357482   5.8627529
O    0.1554425  -4.1990862   0.9918409
H   -0.1178165  -5.1063683   1.1260789
H   -0.3953762  -3.6922216   1.5881113
O    2.1672559   1.6882650  -0.4192225
H    2.3232378   0.7563276  -0.5709245
H    2.7223091   1.9053401   0.3295402
O    2.9021322  -3.1960074   1.5719257
H    2.0694780  -3.6563141   1.4686979
H    3.5571997  -3.8923671   1.6146000
O    0.3528335  -0.2591849   1.6230573
H    1.0558384  -0.5170245   1.0271092
H    0.7428189   0.4187484   2.1745726
O    2.2742494  -1.1626150  -0.4724053
H    1.5892892  -1.6340485  -0.9461471
H    2.6802750  -1.8262084   0.0849439
O   -0.2970076   1.9479426  -0.3512700
H    0.6725001   1.8378100  -0.3618150
H   -0.7500064   1.1272045  -0.6221330
H   -0.6095623   2.2541001   0.5209471
52
   Energy =    -987.0212256      kJ/mol
O   -0.6531127   5.1579450   1.5001067
H   -0.1145164   4.6536454   0.8906421
H   -0.5342222   6.0678642   1.2285125
O   -0.4964441   4.1634777   4.2457984
H   -0.4955598   4.9127122   4.8411958
H   -0.5424858   4.5516450   3.3722667
O    0.5038331   3.2016305  -0.2985916
H    1.2302116   2.7953528  -0.7709940
H    0.2569082   2.5555358   0.3628016
O    0.1230901  -1.1584881   0.4423609
H   -0.4183795  -0.9647038  -0.3225637
H    1.0211439  -1.0227451   0.1408239
O   -0.7352946  -0.2569636   5.0711462
H   -0.7993145  -0.7504956   5.8885683
H   -0.8734244  -0.9101067   4.3854528
O   -1.1545507  -2.0790590   2.8175790
H   -1.1890436  -3.0327810   2.8888234
H   -0.5932437  -1.9155196   2.0599243
O   -3.2635977  -0.5769661   1.3139201
H   -2.6511304  -1.1169122   1.8131127
H   -2.8981663  -0.5552393   0.4297035
O    2.9158919  -0.5405330  -0.1412079
H    3.6139283  -1.1951561  -0.1492801
H    3.0976564  -0.0059477   0.6314702
O   -2.4579805   2.0198434   4.4736825
H   -1.8427848   2.7525999   4.4523885
H   -1.9253972   1.2672151   4.7301136
O    2.3518344   1.7251863  -1.9401092
H    2.6710237   0.9596764  -1.4626533
H    3.0807709   1.9745891  -2.5078249
O   -1.8772684   2.4948655  -1.8599325
H   -1.0188965   2.7433761  -1.5174539
H   -1.9289930   2.9260441  -2.7127284
O    3.1743124   1.2868342   2.0230695
H    2.5671345   1.4509655   2.7443512
H    3.9714269   1.7555929   2.2694940
O    1.1799281   1.7551344   4.0785607
H    0.7452437   2.5841976   4.2774451
H    0.6906346   1.1020703   4.5785111
O   -3.0152657   3.5389854   0.6768154
H   -2.3024621   4.1076879   0.9672285
H   -2.7348897   3.2228272  -0.1818373
O   -0.5831209   1.3913974   1.7204521
H   -0.3538228   0.5377156   1.3537083
H   -0.0269602   1.4768389   2.4945556
O   -2.0358109  -0.3743263  -1.3314017
H   -2.4224910  -0.8188955  -2.0855157
H   -2.0221442   0.5499346  -1.5792048
O   -3.5203685   1.7050298   2.2538918
H   -3.0587069   1.8158013   3.1064080
H   -3.2731380   2.4071863   1.6229884
H   -3.3622987   0.8186541   1.8776769
52
   Energy =    -986.9435306      kJ/mol
O   -2.5006580   3.1674466   2.6674766
H   -3.2948837   3.6589373   2.4589253
H   -1.7926862   3.6789789   2.2763730
O    2.2196881  -1.8707490   2.0837980
H    2.5118766  -2.7801020   2.0241812
H    2.9242755  -1.4228514   2.5515540
O    4.1033328  -0.2056046   3.5960623
H    3.6862668  -0.0772755   4.4477893
H    5.0036443  -0.4537995   3.8050837
O   -0.2662668  -0.1537197   5.9934694
H   -0.8574895  -0.5939734   6.6037838
H   -0.6818173   0.6917457   5.8250734
O    1.7553941   2.9826521   5.0608271
H    2.1035487   2.1626237   5.4103885
H    0.8074173   2.8526255   5.0439665
O    0.1456351   3.0239330  -0.9937667
H    0.0945371   3.5836656  -0.2192090
H    1.0716465   2.7919345  -1.0610779
O    2.8995390   4.5750829   2.9917415
H    2.5527919   4.1481033   3.7748802
H    3.4517107   5.2806473   3.3280992
O    0.0026409   4.3271962   1.7067574
H    0.3135569   3.4399088   1.8853727
H    0.7085863   4.8950615   2.0150127
O    1.3300302  -0.7106770  -0.4573939
H    1.9618452  -0.0186144  -0.6515857
H    1.6380450  -1.0926771   0.3642229
O    2.6228890   0.2520180   6.0357942
H    2.9749643   0.2018318   6.9242623
H    1.7015911   0.0104636   6.1291377
O    0.7416709   1.6097023   1.9658498
H    1.6986662   1.6103083   1.9625477
H    0.5041701   0.8081176   2.4315820
O   -1.1916802   2.4812070   5.2330652
H   -1.5552977   3.0911812   5.8745985
H   -1.6443526   2.6936201   4.4170874
O    2.8110186   1.7649300  -0.9859420
H    3.5202845   1.9170964  -1.6101523
H    3.2097551   1.9148152  -0.1289736
O    3.6354905   2.0151308   1.7308927
H    3.5684517   2.8534717   2.1875564
H    3.9345745   1.4006092   2.4007906
O   -0.3010071  -0.8418083   3.1458408
H    0.4608687  -1.3685340   2.9050992
H   -0.2566691  -0.7782898   4.0997018
O   -2.2427815   0.4892810   1.4761481
H   -1.7230497  -0.0064835   2.1085623
H   -2.3698544   1.3437972   1.8878589
O   -0.7128937   0.7254004  -0.4875067
H   -0.4263420   1.6448855  -0.6444172
H    0.0511291   0.1214584  -0.4266067
H   -1.2797520   0.6609207   0.3041370
52
   Energy =    -986.9331642      kJ/mol
O   -0.2765036  -0.1121457   4.2341456
H   -0.3605525  -0.6209045   5.0403413
H   -0.7759211   0.6868011   4.4018281
O   -4.3016373   0.2582909   1.7499731
H   -4.3714866   1.0573769   2.2719253
H   -4.9510826  -0.3333450   2.1294980
O    2.1810428   0.9196602   3.0394854
H    1.4689591   0.4670459   3.4910697
H    2.9745648   0.6200326   3.4826528
O    0.5737254   3.4098467   2.5988511
H    0.0277963   2.9554763   1.9574774
H    1.2243091   2.7596871   2.8632081
O   -4.2818131   2.8587226   3.0562799
H   -4.9283876   3.3398617   3.5723205
H   -4.2185238   3.3472013   2.2357713
O   -4.3772901   1.2501384  -1.0171626
H   -5.1528242   0.9428827  -1.4861956
H   -4.4281481   0.8212063  -0.1631825
O   -3.8629854   3.8440484   0.4096461
H   -4.1373026   3.1993845  -0.2422817
H   -3.3301590   4.4693801  -0.0811772
O   -1.6065247  -0.8790304   1.7442253
H   -2.4649645  -0.4575240   1.7797878
H   -1.1893941  -0.6434264   2.5726842
O    1.7136544   0.9201534   0.1746058
H    1.8922635   1.8115254  -0.1244027
H    1.9465032   0.9276064   1.1028176
O    2.1476399   3.5997773  -0.8557122
H    1.8538954   4.3525019  -0.3429051
H    2.9713520   3.8854424  -1.2503578
O   -1.6925979   2.3718572   4.4079446
H   -1.0494836   2.8910902   3.9256041
H   -2.5269856   2.5684875   3.9825212
O    0.7000004   5.6495272   0.7318187
H    0.6524800   5.0339005   1.4629799
H    1.0396920   6.4559621   1.1192768
O   -1.7290573   0.5538596  -2.1074065
H   -1.3505366   1.4128366  -2.2937711
H   -2.6179432   0.7435940  -1.8078503
O   -1.7792960   5.5246273  -0.8934556
H   -1.0346719   5.6866537  -0.3145484
H   -1.9634663   6.3755260  -1.2908271
O   -1.2528891   2.3178291   0.6696515
H   -0.9488333   2.5471789  -0.2083007
H   -2.1185173   2.7204534   0.7362307
O   -0.4791543   3.1349379  -2.1162175
H    0.4435281   3.2824944  -1.9094915
H   -0.8999970   3.9779899  -1.9488680
O   -0.3136948  -0.3949274  -0.2926074
H    0.4719324   0.1548373  -0.1116810
H   -0.8277023  -0.5573338   0.5207843
H   -0.8697476   0.0000870  -0.9904287
52
   Energy =    -986.8110175      kJ/mol
O   -5.2056223   2.0808463  -1.0712837
H   -4.3972616   2.5917577  -1.0342178
H   -5.5090125   2.0462413  -0.1643062
O   -5.8659191   1.8881074   1.8178583
H   -6.5574504   2.3758638   2.2647693
H   -5.0635575   2.1341233   2.2777967
O   -2.5287490   3.1387116  -0.8844119
H   -1.7945551   3.0783716  -1.4952882
H   -2.1613014   3.5630589  -0.1093229
O    0.3757183  -0.1573317   0.8226178
H    0.5648457  -0.6726245   0.0386820
H    0.7256738   0.7119100   0.6281925
O   -3.2130200  -0.9111283   4.1450921
H   -3.3861973  -1.4132579   4.9411617
H   -2.3929689  -1.2714584   3.8081505
O   -0.7343440  -1.8016442   2.8995047
H   -0.0485263  -2.2710732   3.3739957
H   -0.2609300  -1.1799746   2.3470037
O   -1.8602808  -2.8359631   0.3310996
H   -1.1393589  -2.6568915  -0.2722712
H   -1.5151097  -2.6029310   1.1927284
O    1.0044730   2.6672041   0.3069123
H    0.3420811   3.1090559   0.8378126
H    1.8336778   3.0535047   0.5880574
O   -5.1056485  -0.9637087   1.9128632
H   -4.5235401  -0.9773785   2.6723460
H   -5.4299530  -0.0640999   1.8756892
O   -0.1012649   2.4452394  -2.4053565
H    0.4471312   2.5512234  -1.6282591
H    0.3927255   2.8691588  -3.1068670
O   -1.3088896  -0.2058147  -2.8209836
H   -0.9911749   0.6929909  -2.7369772
H   -2.2293637  -0.1596618  -2.5632073
O   -1.2657262   3.8853814   1.6930661
H   -1.8179182   3.3194574   2.2322000
H   -1.3149687   4.7421338   2.1166244
O   -3.0771192   1.8914596   2.9044547
H   -2.9042685   1.3483829   2.1356624
H   -3.0482855   1.2806983   3.6406548
O   -4.2366824  -0.3523955  -2.1405939
H   -4.7852971  -0.5946166  -2.8863834
H   -4.6085480   0.4718610  -1.8272756
O   -2.4825485   0.4661844   0.4193795
H   -2.5026994   1.2694640  -0.1004156
H   -1.5561407   0.2293802   0.4586698
O    0.3446388  -2.0320752  -1.4046543
H   -0.1699422  -1.4882115  -2.0006995
H    0.8731010  -2.5845546  -1.9802804
O   -4.0815772  -1.8668268  -0.1375037
H   -4.1120605  -1.2514147  -0.8941571
H   -3.1738526  -2.1871068   0.0226290
H   -4.4611405  -1.4613225   0.6647952
52
   Energy =    -986.8110173      kJ/mol
O    3.0652625  -1.4707954  -2.5032189
H    2.4970973  -0.7693526  -2.1853863
H    3.8167162  -1.0165797  -2.8838195
O    1.9371020  -0.7549641   1.7984605
H    1.0991453  -1.0158783   2.1800407
H    2.4768521  -0.5105038   2.5499658
O    1.2678821  -3.3453978  -3.9439031
H    0.4911076  -2.7971048  -4.0527489
H    1.9161544  -2.7658662  -3.5442315
O   -1.2042327  -1.8690687  -3.7743433
H   -2.1110294  -2.1738952  -3.7998736
H   -1.2709189  -0.9349117  -3.5774807
O    0.9813814   0.0636191  -0.9995161
H    1.3264544   0.2489827  -0.1263516
H    0.5750991  -0.7990582  -0.9184372
O   -0.7114115  -1.5922888   2.6774397
H   -1.4378664  -1.5039950   2.0607398
H   -1.0845329  -1.3470864   3.5239074
O   -3.8642987  -0.3544446  -1.5937042
H   -3.0996681   0.1421083  -1.8846105
H   -4.5459865   0.3057917  -1.4702493
O    2.7483564  -2.9459314   0.0351734
H    2.9219084  -2.5077709  -0.7977410
H    2.5320306  -2.2357094   0.6390269
O    0.2388411  -5.3825293  -2.2723458
H    0.6070336  -4.7403151  -2.8788493
H    0.4602906  -6.2301984  -2.6574024
O   -2.7073785  -5.0474049  -1.7586637
H   -3.0659102  -4.3535025  -2.3116607
H   -1.7740152  -5.0635797  -1.9694303
O   -1.3856349   0.8420376  -2.5855904
H   -0.5997780   0.7574823  -2.0460253
H   -1.2685663   1.6698033  -3.0513695
O   -3.9415410  -2.8053337  -3.2109560
H   -4.1341326  -2.0175192  -2.7029127
H   -4.7242320  -2.9440827  -3.7438675
O   -0.6168953  -4.4369971   1.7647761
H   -1.5365728  -4.5933637   1.5512487
H   -0.6058120  -3.5606857   2.1492326
O   -0.4029279  -2.5139700  -0.9839271
H   -0.6902022  -2.4174957  -1.8916812
H   -1.1984033  -2.3903807  -0.4664372
O   -2.7548653  -1.8561296   0.6764034
H   -3.2525574  -1.3803888   0.0117045
H   -3.1853030  -2.7089719   0.7332778
O   -3.4149663  -4.6766506   0.9684652
H   -4.0635817  -5.3087973   1.2775603
H   -3.2551536  -4.9232126   0.0576862
O    1.0910899  -4.7683911   0.0137944
H    0.7386380  -4.9666490  -0.8742693
H    1.7143255  -4.0179770  -0.0115378
H    0.3715075  -4.6101619   0.6535993
52
   Energy =    -986.7840050      kJ/mol
O    0.7129259   2.8954340  -1.4324314
H   -0.0697761   2.7502560  -0.9012513
H    0.6622179   3.8165322  -1.6871039
O    5.2484678  -1.5256810   1.8864563
H    5.0269855  -1.0580142   1.0814193
H    6.1988321  -1.4401317   1.9595343
O    3.3401067  -3.7881594   1.5817508
H    3.7710088  -4.6306526   1.7245092
H    4.0363116  -3.1410391   1.6930401
O    2.7486169  -1.6788007  -2.7744910
H    3.0367724  -2.0400264  -3.6125445
H    2.1296544  -0.9883891  -3.0112790
O   -0.8930012  -0.5245496  -0.9191024
H   -0.4331347  -0.4176457  -1.7515360
H   -1.0730641  -1.4628183  -0.8636009
O   -0.5327294   1.0697043   2.7405980
H   -0.7601063   0.1403215   2.7206337
H   -0.9503224   1.4353512   1.9610021
O   -1.1645961  -3.2847798  -0.0585402
H   -1.6726940  -4.0303321  -0.3776634
H   -0.2593248  -3.4973497  -0.2847024
O   -1.6134406   2.0115890   0.1436386
H   -1.5489995   1.1381811  -0.2421816
H   -2.5323496   2.2550747   0.0333101
O    3.2609718  -0.2298985   3.6662273
H    2.6525155  -0.9685650   3.6682293
H    4.0150839  -0.5419932   3.1664642
O    1.5757368  -3.5545017  -0.7645565
H    1.9829347  -2.9828896  -1.4151721
H    2.2230495  -3.6177388  -0.0625318
O    1.5100154  -0.5448610   0.8264746
H    1.4020369  -1.1912128   1.5239136
H    0.7048617  -0.6093827   0.3132342
O    0.7792715   0.4540054  -3.1420012
H    0.8406287   1.2863736  -2.6737600
H    0.4661042   0.6923264  -4.0143432
O   -1.3994842  -1.8183356   2.4514208
H   -1.4699378  -2.3181237   1.6383406
H   -2.1574834  -2.0921837   2.9674592
O    1.3751417  -2.3325492   3.2054131
H    1.7866814  -3.0667206   2.7499148
H    0.4370233  -2.4585063   3.0642752
O    4.0246574  -0.2465235  -0.4274415
H    3.9644044  -0.6384636  -1.2984201
H    3.1761407  -0.4280130  -0.0237926
O    2.8576538   2.3705506   0.5105053
H    3.3546686   1.6444822   0.1341382
H    2.1879711   2.5673386  -0.1442090
O    1.9088266   1.6092172   2.6900792
H    2.4434312   0.8805814   3.0581463
H    2.2346816   1.8788658   1.8107080
H    0.9621188   1.3745530   2.6607096
52
   Energy =    -986.7044716      kJ/mol
O   -1.6111944   4.6692847   0.3301334
H   -0.7126496   4.4602568   0.0756225
H   -2.1548067   4.1965009  -0.2997970
O   -2.8788049   4.4949380   2.8713027
H   -2.9862956   5.3425450   3.3024168
H   -2.4479642   4.7008648   2.0419526
O    1.1735203   4.0330759  -0.3351103
H    1.5170983   3.4397213  -1.0027448
H    1.8024660   4.7538917  -0.3085938
O   -0.9643905  -1.3868929  -0.1509968
H   -1.2305012  -1.3695386  -1.0700915
H   -0.0360365  -1.1549713  -0.1659128
O   -3.5711947   0.1441549   3.5048545
H   -3.9510645  -0.2320554   4.2985900
H   -3.4856606  -0.5970581   2.9055730
O   -3.2329767  -1.9609766   1.4978303
H   -2.3864134  -1.9142315   1.0539871
H   -3.3599573  -2.8929893   1.6741239
O   -4.4868774  -0.5706637  -0.8273154
H   -3.8225438  -0.7176067  -1.5003086
H   -4.1725343  -1.0624514  -0.0689062
O    1.7863599  -0.3081940  -0.1098370
H    2.5178960  -0.8338711   0.2132260
H    1.6402570   0.3450409   0.5741142
O   -4.7188273   2.3965231   2.0494944
H   -4.4025154   1.6596349   2.5717911
H   -4.1879127   3.1391587   2.3366761
O    1.8518988   1.8324487  -2.1515105
H    1.9851641   1.0830344  -1.5714503
H    2.5277224   1.7391512  -2.8226359
O   -1.0780908   1.7764355  -2.3486091
H   -1.2467956   1.6540381  -1.4145808
H   -0.1257366   1.8450867  -2.4131055
O    1.2142340   1.8323379   1.6659252
H    1.2039311   2.6384336   1.1502170
H    0.4543742   1.9072541   2.2428584
O   -1.3051051   2.0133849   3.1190814
H   -1.7377030   2.8623580   3.2082728
H   -1.9450563   1.3825983   3.4483562
O   -3.4120596   3.3630766  -1.7999644
H   -2.6659637   2.9158863  -2.1989793
H   -3.7568725   3.9218148  -2.4962165
O   -2.0533249   1.3125316   0.3135157
H   -1.7917244   1.6352416   1.1756495
H   -1.7261251   0.4136646   0.2847115
O   -2.2957808  -0.8700304  -2.7398107
H   -2.3359567  -1.1975313  -3.6381316
H   -1.9131838   0.0034812  -2.8201118
O   -4.7855850   1.8470315  -0.3507525
H   -4.6066871   0.9018748  -0.5146426
H   -4.6991117   2.0651736   0.5964127
H   -4.2137045   2.4164133  -0.8993349
52
   Energy =    -986.7044713      kJ/mol
O    2.8994742  -4.2787329  -0.5762716
H    2.1459275  -4.3991906  -1.1537736
H    3.6589496  -4.4286478  -1.1389205
O    1.8099028  -3.1326843   3.5841985
H    0.9618307  -3.1167455   4.0273361
H    2.4438704  -2.9334150   4.2728407
O    0.4135891  -4.5435638  -1.9345842
H   -0.1906159  -3.8707711  -2.2478535
H   -0.1348938  -5.1397164  -1.4250551
O   -1.3501984  -2.4020423  -2.8858374
H   -2.2792155  -2.2574526  -2.7073091
H   -1.2316357  -2.1103503  -3.7895575
O    1.5225053  -2.0820473   0.8289183
H    2.1042801  -2.6629295   0.3390559
H    1.7449404  -2.2383108   1.7464997
O   -0.8869360  -3.1586274   4.7245949
H   -1.0934036  -2.8760318   5.6153037
H   -1.5237962  -2.7025470   4.1748214
O   -3.2163950  -0.3982129   0.5456277
H   -2.3143641  -0.3937831   0.2259841
H   -3.4142456   0.5222134   0.7174466
O    1.9317062  -5.4979928   1.8816192
H    2.3114563  -5.1659284   1.0683700
H    1.9504731  -4.7496926   2.4778958
O   -1.3289717  -6.6232073  -0.4767859
H   -1.5602625  -7.4220825  -0.9502351
H   -2.1049662  -6.0679695  -0.5502350
O   -3.2486714  -4.4851062  -0.3812400
H   -2.4594703  -4.1276926   0.0252922
H   -3.5929314  -3.7653812  -0.9097589
O   -0.6203552  -0.6862366  -0.5679958
H   -0.7066998  -1.2051382  -1.3674562
H    0.1511033  -1.0462217  -0.1308303
O   -4.0416191  -2.0282121  -1.7818578
H   -3.9182783  -1.3963613  -1.0737597
H   -4.8718771  -1.7764297  -2.1857496
O   -1.8276755  -5.7566242   3.5945677
H   -2.6785102  -5.4978234   3.2410799
H   -1.5054123  -4.9737452   4.0407719
O   -0.8825831  -3.8308221   1.1109847
H   -1.3995397  -3.2900467   1.7077837
H   -0.1083920  -3.3022450   0.9184086
O   -2.7883348  -2.3046314   2.7624378
H   -3.4639581  -2.9740118   2.6560688
H   -3.0133116  -1.6327610   2.1191441
O   -4.2968474  -4.8130163   2.3451847
H   -4.1203632  -4.8224932   1.4046451
H   -5.1777295  -5.1779026   2.4273791
O   -0.2968166  -6.5447191   1.8065617
H   -0.8972768  -6.1752691   2.4812021
H   -0.7068627  -6.5308049   0.9212063
H    0.5629794  -6.0832688   1.8063406
52
   Energy =    -986.6230922      kJ/mol
O   -1.9642108   4.6559791  -0.9570292
H   -2.6138475   5.2765715  -1.2867085
H   -1.6907664   5.0199116  -0.1152261
O   -0.0701832  -1.3913960   1.2479410
H    0.8046027  -1.1968038   1.5837009
H   -0.2437877  -2.2872028   1.5364595
O    2.6749564  -0.7854961   2.0082394
H    3.1048001  -0.2704846   1.3257082
H    3.3656931  -1.3516757   2.3520049
O   -0.4647054   2.5638346   2.3339534
H   -0.7204150   3.4682133   2.1535013
H   -1.2546317   2.0522715   2.1602558
O    2.0940010   5.5227940   0.5170009
H    2.5643719   6.3444446   0.3773848
H    2.7359988   4.9465887   0.9313407
O    1.0874647   2.0305943  -3.6306633
H    1.1579898   2.8264714  -3.1039212
H    1.8228209   1.4885760  -3.3454989
O    3.9596573   3.6411757   1.7575803
H    4.7031730   3.9073658   2.2981156
H    3.4148789   3.1144666   2.3420846
O    0.8526222   4.2300131  -1.8122096
H   -0.0621786   4.4859438  -1.6960618
H    1.3276406   4.7312552  -1.1496653
O    0.3603038  -1.2904422  -1.6613712
H    1.2614777  -1.0193007  -1.8352078
H    0.2889868  -1.2872834  -0.7070363
O    2.2092935   1.9362361   3.2637491
H    2.3207637   1.0160115   3.0258157
H    1.2911520   2.1242823   3.0700842
O    0.7801364   1.7466742  -0.2220870
H    0.7578116   2.5570498  -0.7306577
H    0.3871515   1.9804719   0.6185989
O   -0.6565540   5.3986099   1.5181734
H    0.2675828   5.5181042   1.3001286
H   -0.8367152   6.0710903   2.1748037
O    2.8773959  -0.0623754  -2.5716695
H    3.3219242   0.2967494  -1.8040269
H    3.5720439  -0.4887728  -3.0731680
O    3.5979775   1.1569164  -0.0412682
H    2.6776178   1.4169277  -0.0756703
H    4.0387279   1.8915424   0.3852467
O   -2.3014683   0.5150278   1.3016132
H   -3.0735966   0.0661641   1.6454017
H   -1.6182776  -0.1550805   1.2940874
O   -2.4138680   1.8147128  -1.3028008
H   -2.4114133   1.4273157  -0.4277187
H   -2.3019850   2.7527692  -1.1498838
O   -0.7857326   0.6394955  -2.7430121
H   -0.3927650  -0.1267943  -2.2841418
H   -1.4046145   1.1212417  -2.1624163
H   -0.0963607   1.2328700  -3.0963659
52
   Energy =    -986.5903062      kJ/mol
O    2.7883318   0.2475654  -1.0471344
H    2.2561611   0.3433869  -0.2575371
H    3.6695887   0.5023601  -0.7745226
O    1.2857830   2.4346872  -2.2515000
H    1.2726055   2.4840651  -3.2071356
H    1.8079519   1.6561479  -2.0589711
O    4.5588859   1.8649813   1.0279771
H    4.0075682   2.5944585   0.7455535
H    5.4359974   2.2410904   1.0991709
O    0.0995525   2.0776316   4.5331243
H    0.4436997   2.5343921   3.7658017
H    0.7658636   1.4229337   4.7410939
O   -2.1308798   3.0847194   1.0572857
H   -2.3809567   2.5730009   1.8263481
H   -2.8579442   3.6933463   0.9276639
O   -2.4622936   1.4358517   3.4450038
H   -1.6566710   1.6665038   3.9071976
H   -3.1474447   1.5025923   4.1098083
O   -1.6425775  -1.1516082   2.3502140
H   -0.9328418  -1.4630700   2.9115678
H   -1.9103887  -0.3203470   2.7415366
O    2.0402008  -0.0939809   5.1435284
H    2.2310514  -0.1985993   6.0754524
H    1.5210594  -0.8654149   4.9171810
O   -1.1059202   1.2733777  -0.9527157
H   -1.4542268   1.9198740  -0.3390575
H   -0.3615543   1.7111886  -1.3651381
O    3.6015790  -0.3516252   2.6656310
H    4.0228894   0.4296600   2.3079407
H    3.3551901  -0.1043175   3.5566881
O    2.5574669  -2.9042099   1.9366269
H    3.0500617  -2.1108435   2.1458428
H    3.2096931  -3.6041680   1.9592313
O    0.6661567   3.2307339   1.9212415
H   -0.2111889   3.3835357   1.5708595
H    1.2546019   3.6019511   1.2641408
O    2.6842790   3.9008672  -0.0914325
H    2.9192158   4.7984730  -0.3258679
H    2.2715100   3.5476632  -0.8792904
O    1.1305183  -2.2452853  -0.5556156
H    1.7363074  -1.6227661  -0.9572880
H    1.5753156  -2.5319930   0.2417584
O    1.0769708   0.3929176   1.3346153
H    1.8172501   0.1564548   1.8931161
H    0.8946232   1.3067391   1.5526312
O    0.5173410  -2.3455833   3.9748354
H    1.1375299  -2.6508197   3.3129837
H    0.1991107  -3.1458398   4.3921726
O   -0.9763329  -1.0147186  -0.0277969
H   -1.2012777  -1.0412683   0.9213504
H   -0.9769690  -0.0997082  -0.3668268
H   -0.1242939  -1.4570077  -0.2027123
52
   Energy =    -986.4881900      kJ/mol
O    0.2923160  -1.9968206   0.9768836
H    1.1368661  -1.5971877   0.7698092
H    0.5143135  -2.8627901   1.3184466
O   -0.7475779   1.8362259   3.2728844
H   -0.8458441   1.8923264   4.2231727
H   -1.2023074   2.6092335   2.9389210
O   -0.4634591  -1.7896211  -1.9456636
H    0.2889808  -1.2752523  -2.2374002
H   -0.3062396  -1.9365303  -1.0131665
O    1.8389721  -0.0402327  -2.7040452
H    1.2621282   0.6586968  -3.0116163
H    2.3180354  -0.3166245  -3.4850428
O    1.2844783   1.9815971   1.1578055
H    1.7576499   1.1777642   0.9437666
H    0.7988897   1.7688779   1.9545523
O   -1.8877033   4.1559020   1.8697023
H   -1.1192899   4.4157668   1.3619008
H   -2.1867959   4.9655666   2.2830280
O    0.6015892   4.6481376   0.3300545
H    1.2833498   5.2530173   0.6219009
H    0.9330393   3.7818151   0.5655909
O   -1.9479250  -0.3958490   1.8406719
H   -1.2066477  -0.9323395   1.5604270
H   -1.5525601   0.3130343   2.3476455
O   -3.0404263  -0.5506246  -2.1500144
H   -3.0101605   0.0799115  -2.8692915
H   -2.1724157  -0.9536191  -2.1479579
O   -2.9364159   1.5232488  -4.1989851
H   -3.4986232   1.4616886  -4.9709855
H   -3.2277398   2.3183952  -3.7532004
O    2.5672190  -0.4195288   0.0760780
H    2.4207229  -0.2860136  -0.8601719
H    3.5050368  -0.5956244   0.1491489
O   -0.0965591   1.9439962  -3.4423614
H   -0.1206810   2.8797170  -3.2431229
H   -0.9496550   1.7606215  -3.8353658
O   -3.8775653   2.8805569   0.0940725
H   -3.2064550   3.2720745   0.6527998
H   -3.6842594   3.2137211  -0.7819901
O   -0.4549449   4.7029931  -2.4258051
H   -0.1008104   4.6852216  -1.5369158
H   -0.0322333   5.4566413  -2.8371208
O   -1.0621225   1.7024261  -0.6041256
H   -0.2722592   1.7036965  -0.0637872
H   -0.7371692   1.6636610  -1.5034330
O   -3.2711174   3.9572693  -2.5989878
H   -3.7942420   4.7163504  -2.8558687
H   -2.3767786   4.2922926  -2.5375973
O   -3.4986368   0.4051353   0.0823374
H   -3.5866634   1.3768861   0.0706182
H   -3.2810113   0.0581715  -0.8033492
H   -2.8448505   0.1163749   0.7466916
52
   Energy =    -986.4845665      kJ/mol
O   -4.4596774  -1.5089502   1.4864806
H   -3.9181163  -2.2978517   1.4724373
H   -4.8402220  -1.4639032   0.6095497
O    1.5553668   0.3758557  -1.0240372
H    1.7961109  -0.5421793  -0.9011334
H    2.2421344   0.7301624  -1.5885443
O    1.7931681  -2.4488160  -0.4398331
H    2.5303611  -3.0573804  -0.3945885
H    1.2763081  -2.7535445  -1.1853850
O   -2.5767119  -2.2280923  -1.6211714
H   -3.4488866  -1.8343031  -1.6307946
H   -2.5342350  -2.6959572  -0.7874152
O   -5.2867330   1.8537378  -0.0628303
H   -5.2303082   1.6890268   0.8781999
H   -5.9662893   2.5220688  -0.1487846
O   -2.3591813   2.2376224   3.4193631
H   -3.1694584   1.7607325   3.2408182
H   -1.7157694   1.5547110   3.6077890
O   -2.3699467  -3.5270117   1.0409967
H   -2.3172225  -4.4584601   1.2542462
H   -1.5668924  -3.1525810   1.4025996
O   -4.9371869   1.0042710   2.7515407
H   -5.5979308   0.9922424   3.4437286
H   -4.8416477   0.0871147   2.4955177
O    0.8977122   1.9768760   1.2881063
H    0.7875202   1.3942977   2.0393130
H    1.1388374   1.3954034   0.5672738
O    0.0457076  -2.8937885  -2.6381538
H   -0.8871052  -2.8063825  -2.4430339
H    0.0723570  -3.3088572  -3.5000465
O   -2.0061606   0.1085101   1.0463785
H   -2.8272486  -0.3791259   1.1086436
H   -1.8583262   0.2097986   0.1063057
O   -5.1693771  -0.8390138  -1.2911990
H   -5.9175624  -1.0187476  -1.8602032
H   -5.2715331   0.0798824  -1.0441257
O    0.0269140   0.4973983   3.6935955
H    0.5312514   0.4312166   4.5042218
H    0.0426896  -0.3871584   3.3286820
O    0.0050591  -1.8416119   1.8135397
H   -0.5668208  -1.1727027   1.4375541
H    0.6378007  -2.0325061   1.1214062
O   -1.2782035   0.4466018  -1.7883697
H   -1.5614383  -0.4576521  -1.9223630
H   -0.3293597   0.3867807  -1.6789707
O   -2.6086103   2.7952716  -0.8126220
H   -2.2113379   2.0628217  -1.2833056
H   -3.5032185   2.5071979  -0.6322306
O   -1.3223485   3.0781372   1.3024332
H   -1.8476592   2.9380676   0.4921155
H   -1.7988887   2.7617027   2.0929801
H   -0.4416868   2.6641643   1.2299970
52
   Energy =    -986.3773583      kJ/mol
O   -0.5587638   0.2228969  -0.6355631
H   -0.0630091  -0.0726911   0.1277888
H    0.1057264   0.3838443  -1.3051899
O   -2.3830971   1.6498675   1.1586242
H   -1.8378385   1.3075596   0.4505497
H   -2.7598282   2.4546512   0.8033101
O    1.9747950   0.2498328  -2.2247565
H    2.5803753   0.3648217  -1.4927037
H    2.3800088   0.7275521  -2.9482462
O    1.0454003  -3.4848134   2.0267362
H    1.9042760  -3.3954998   1.6141749
H    0.5762655  -4.1070280   1.4712069
O   -2.3455520  -1.0137273   4.8351479
H   -1.7856057  -1.7883300   4.7871682
H   -2.7000189  -1.0289817   5.7239515
O   -0.6261827  -3.3253139   4.3794382
H   -0.2603396  -3.8180497   5.1137552
H    0.0593254  -3.3456792   3.7119690
O   -2.5301495  -4.3475217   2.3448813
H   -1.9911885  -4.0640622   3.0831380
H   -1.9229198  -4.8121948   1.7693796
O    3.4867863  -2.8587144   0.5480787
H    3.6553726  -1.9166829   0.5506552
H    4.3565976  -3.2577848   0.5433491
O   -3.8196232  -0.5410419   2.3892791
H   -3.3967749   0.2233498   1.9984391
H   -3.3856449  -0.6484570   3.2354327
O    1.6759648  -2.7015282  -1.8408893
H    2.2906925  -2.8267891  -1.1182062
H    1.7794253  -1.7824944  -2.0869056
O   -0.6699084  -4.2345388  -2.0654565
H    0.1653194  -3.7691617  -2.1063209
H   -0.7951970  -4.5800120  -2.9490867
O    3.3806470   0.1033293   0.3690155
H    3.9231057   0.7636545   0.7997829
H    2.6016713   0.0360011   0.9208444
O   -0.6407779   1.0262230   3.5177506
H   -1.2261540   1.3967522   2.8575277
H   -1.2073494   0.4768885   4.0591189
O   -2.2857155  -2.0794390  -0.9608098
H   -1.7685696  -2.7716654  -1.3721904
H   -1.6905738  -1.3314744  -0.9138338
O    0.9417045  -0.5629362   1.7179409
H    0.4302581  -0.1343433   2.4039306
H    0.8378798  -1.4984614   1.8907538
O   -0.5623085  -5.4550083   0.5491965
H   -0.6300676  -5.1588020  -0.3582845
H   -0.3849416  -6.3930585   0.4824582
O   -3.6198901  -2.5726187   1.0194850
H   -3.1121779  -2.3922389   0.2059267
H   -3.2121739  -3.2902406   1.5400347
H   -3.7299431  -1.7644832   1.5552004
52
   Energy =    -986.3323100      kJ/mol
O   -3.7137702  -2.7480853   0.2991857
H   -4.5272135  -3.0166076   0.7258672
H   -3.9970366  -2.2085892  -0.4387542
O    2.2501311  -0.7726816  -3.4728839
H    2.2470120  -1.7253157  -3.3816160
H    2.8791710  -0.6011431  -4.1734084
O   -1.0125194  -3.7186679  -3.1239363
H   -0.0557690  -3.7045100  -3.1406549
H   -1.2317539  -4.0925550  -2.2707095
O   -2.5268716  -1.5221078  -4.0756613
H   -2.7892206  -1.6865877  -4.9811836
H   -2.0494661  -2.3103468  -3.8175634
O   -3.4228363   1.4728602  -0.2886206
H   -3.8296854   0.8335401  -0.8730818
H   -4.1126866   2.1135312  -0.1168692
O    0.5775341   0.2931408   2.3043105
H   -0.2910656  -0.0755313   2.1447274
H    1.1787021  -0.4361188   2.1538820
O   -1.6635860  -4.7650711  -0.4057419
H   -2.3660249  -4.1786965  -0.1253928
H   -2.0312271  -5.6432274  -0.3081054
O   -2.0406406  -0.5160838   1.4043006
H   -2.5422662   0.2110998   1.0362965
H   -2.5879714  -1.2861630   1.2517940
O    2.9551753   0.3348681  -0.8431051
H    2.7228523  -0.0587337  -1.6839113
H    2.9699930  -0.4001319  -0.2304007
O    2.0296492  -3.5941185  -2.8905813
H    2.5814097  -4.3399539  -3.1254027
H    1.8950023  -3.6832589  -1.9473022
O   -0.1024969  -1.0665038  -0.7120256
H   -0.8154342  -0.8203924  -0.1229579
H   -0.3065690  -0.6213788  -1.5342601
O   -4.3274386  -0.8259691  -1.8808980
H   -5.2100076  -0.8139836  -2.2507352
H   -3.7595648  -1.0334084  -2.6227467
O    2.6724260  -1.5811965   1.3810875
H    3.3835192  -1.9011411   1.9359146
H    2.2647673  -2.3740117   1.0330793
O    1.0914831  -3.5604122  -0.0869541
H    0.3811986  -4.1886213   0.0422763
H    0.6493442  -2.7409488  -0.3079614
O   -0.4280601   0.3621600  -3.2756655
H    0.4292297   0.0097452  -3.5138024
H   -1.0543756  -0.2248610  -3.6987335
O   -0.7419239   2.2494757  -1.1620856
H   -1.6374633   2.0986030  -0.8602614
H   -0.6670452   1.7273983  -1.9606341
O    1.1714127   1.6557718   0.2899226
H    1.8560557   1.1739243  -0.2113484
H    0.4067580   1.8751444  -0.2752009
H    0.8953613   1.1573587   1.0821130
52
   Energy =    -986.3275377      kJ/mol
O    3.4492109  -3.9589431  -1.3940809
H    2.8440496  -4.0039650  -2.1340837
H    4.2910507  -4.2351445  -1.7558402
O    2.4374285  -3.0371280   2.8337439
H    1.5789872  -2.9773243   3.2524960
H    3.0560272  -3.0909609   3.5619533
O    1.3951426  -3.9498790  -3.4431138
H    1.4987329  -4.1314073  -4.3770130
H    1.0319850  -3.0650849  -3.4098382
O    0.1051823  -1.4133483  -3.0915518
H    0.4193571  -0.7764024  -2.4501118
H   -0.7619574  -1.6650252  -2.7744105
O    2.6091953  -1.6607043   0.2240849
H    2.7274034  -1.9786130   1.1189660
H    3.0001592  -2.3399550  -0.3251118
O   -0.2817991  -2.8816911   3.9091938
H   -0.5020960  -2.7954260   4.8364904
H   -0.7904030  -2.1956851   3.4772575
O   -1.3123641   1.1208273   0.4639125
H   -0.4820375   0.9850288   0.0078777
H   -1.2487801   2.0074348   0.8185046
O    2.1560931  -5.2110094   0.8912346
H    2.6340037  -4.8699442   0.1355050
H    2.2789676  -4.5488813   1.5711902
O   -0.8722026  -5.1200262  -1.9303194
H   -0.1369473  -4.8121526  -2.4599086
H   -1.4957641  -4.3941425  -1.9410552
O   -2.3992712  -2.6056755  -1.5133390
H   -2.8070112  -1.7426699  -1.4439088
H   -1.6547502  -2.5679058  -0.9132447
O    1.1394887   0.4827817  -0.9978089
H    1.7201517  -0.1484641  -0.5732969
H    1.7291682   1.1384638  -1.3695753
O   -3.5525288  -0.0400797  -0.9849350
H   -2.8849127   0.5269779  -0.5994667
H   -4.0932964   0.5493301  -1.5103090
O   -1.7185322  -4.9019467   2.2151990
H   -1.2588001  -4.3240683   2.8239307
H   -2.4618302  -4.3834944   1.9076822
O   -0.1526895  -2.7557428   0.2860998
H   -0.5748648  -2.2487546   0.9793401
H    0.7340209  -2.3994320   0.2347338
O   -1.8083900  -1.2146385   2.1735820
H   -1.7587330  -0.3908810   1.6890111
H   -2.6122625  -1.6288031   1.8603600
O   -3.8034363  -3.1543227   1.1615712
H   -3.5928491  -3.1052011   0.2293205
H   -4.7534861  -3.2666119   1.1870221
O   -0.2213975  -5.6918463   0.3975553
H   -0.4846085  -5.4083444  -0.4982864
H    0.7094337  -5.4645542   0.5821552
H   -0.8177621  -5.3224380   1.0758417
52
   Energy =    -986.2675688      kJ/mol
O   -0.7675020   1.6938690  -3.8382118
H   -0.0562848   1.0557298  -3.7852990
H   -0.7375363   2.0118056  -4.7403591
O   -0.0782018   3.2598399  -1.4455345
H   -0.0647050   4.1936990  -1.6542838
H   -0.3879272   2.8394872  -2.2475476
O    1.4429094  -0.1554248  -3.2912392
H    1.7916046   0.2895376  -2.5190531
H    2.2147628  -0.3607312  -3.8184421
O   -2.0336063  -3.2310098   1.2412413
H   -2.7187601  -3.2210543   0.5731722
H   -2.2625234  -2.5120892   1.8299700
O   -0.9329136   1.2019101   2.7475296
H   -0.2271303   0.7018671   2.3380443
H   -0.5215453   1.6234315   3.5018153
O   -2.9017594  -0.9635755   2.9630494
H   -3.1999408  -1.0617018   3.8671016
H   -2.2855237  -0.2319588   2.9920633
O   -4.6864062  -0.5864866   0.7055965
H   -4.5903944  -1.4069732   0.2224457
H   -4.1385778  -0.7001007   1.4820159
O    0.6151764  -3.1062475   0.1935101
H    1.1052305  -3.8891861   0.4439204
H   -0.2492704  -3.2291334   0.5852781
O   -2.1783701   2.7217777   0.5513480
H   -1.4570098   2.8789158  -0.0575841
H   -1.7770217   2.2519812   1.2821434
O   -0.4109673  -2.2779623  -2.4625449
H   -0.0274616  -2.6880686  -1.6875691
H    0.2606212  -1.6685981  -2.7683153
O   -4.2330088  -3.0549183  -0.7539080
H   -3.9412267  -2.8396485  -1.6395566
H   -4.8992554  -3.7304883  -0.8786954
O    2.1177842   1.3718075  -0.8734008
H    1.4639234   2.0634051  -0.9734506
H    2.9267591   1.8360607  -0.6592047
O    0.8891752  -0.3300370   1.2026846
H    0.9580326  -1.2512642   0.9527836
H    1.4049794   0.1358806   0.5448715
O   -3.4035278   0.7165450  -3.0144506
H   -2.5355305   1.0204899  -3.2791190
H   -3.3735678  -0.2318534  -3.1389264
O   -1.5442483  -0.1690056  -0.5990651
H   -0.8537786  -0.1941141   0.0631074
H   -1.3062447  -0.8575415  -1.2196485
O   -3.1125267  -2.2084113  -3.3246857
H   -3.2520620  -2.6721108  -4.1501335
H   -2.1823915  -2.3305329  -3.1355134
O   -3.8870055   1.3332146  -0.6418467
H   -4.1668824   0.5614432  -0.1143778
H   -3.1698603   1.8244272  -0.1984523
H   -3.6304834   1.0705280  -1.5459361
52
   Energy =    -986.2154077      kJ/mol
O    0.4981521   2.7629154  -0.4145811
H    0.7902584   2.0538973   0.1579734
H    1.0151319   2.6548620  -1.2126461
O   -3.5908197  -1.4488209  -4.4003160
H   -4.1521800  -2.1031243  -4.8157830
H   -2.7554646  -1.5222412  -4.8614479
O   -0.8346662  -1.4099817  -5.3051388
H   -0.4164055  -1.9001805  -4.5975977
H   -0.4134497  -1.7324591  -6.1016539
O    1.3521270  -0.5989568  -1.4989442
H    1.5391848   0.2192508  -1.9587236
H    1.1309528  -0.3280712  -0.6081276
O   -2.0501287   1.2971557   2.0720350
H   -2.0418931   2.1986565   1.7509746
H   -2.3848359   1.3642535   2.9660821
O   -3.8153820   3.8877337  -1.2392542
H   -3.0811651   3.9505657  -0.6286570
H   -3.4061371   3.8577226  -2.1038172
O    1.6700011   1.9720018  -2.9722730
H    0.9522625   1.8971143  -3.6008384
H    2.4120708   2.2809815  -3.4916142
O   -1.7534379   3.9621026   0.8273834
H   -0.9260557   3.7251108   0.4089041
H   -1.5766801   4.8030615   1.2485676
O   -4.7514031   1.0540296  -3.6508267
H   -4.3322575   0.2567653  -3.9741499
H   -4.1912632   1.7635369  -3.9649825
O    0.1001458  -2.7193094  -2.8824516
H    0.6439896  -2.0882872  -2.4113930
H    0.5148125  -3.5653312  -2.7146724
O   -1.8044272   1.3858664  -1.7191773
H   -1.0486666   1.6854574  -1.2142789
H   -1.8238720   0.4388979  -1.5823418
O    0.6249526   0.3356827   1.2095609
H   -0.2291227   0.5207214   1.5996473
H    1.1551207   0.0103249   1.9368266
O   -3.0746784   3.4394482  -4.0783183
H   -3.2243474   4.0874188  -4.7664930
H   -2.2727960   2.9893285  -4.3433244
O   -0.8773268   1.4510844  -4.4685081
H   -1.2105027   1.3148526  -3.5817804
H   -0.8487790   0.5743444  -4.8510825
O   -2.3506166  -1.4877592  -1.6939488
H   -1.5574738  -1.9826236  -1.8986071
H   -2.8737452  -1.5319082  -2.4940980
O   -3.9201297  -0.1252679   0.2989011
H   -3.2932767   0.2701907   0.9043093
H   -3.3931642  -0.7142738  -0.2407568
O   -4.8391972   1.6106613  -1.2426780
H   -4.8217896   1.3063687  -2.1696563
H   -4.4347308   0.9529667  -0.6459953
H   -4.4140450   2.4838708  -1.1481458
52
   Energy =    -986.1987664      kJ/mol
O   -2.2302881   1.0536890   1.1843578
H   -2.4981210   1.0996592   2.1019653
H   -2.3906592   1.9334606   0.8435729
O    0.4109423  -2.1236093  -1.1422161
H   -0.3164130  -2.3812495  -1.7082788
H    0.7364980  -2.9475974  -0.7804034
O   -2.7277943   3.5380486  -0.3226518
H   -3.2457288   4.2683690   0.0153234
H   -3.1986011   3.2523762  -1.1053290
O   -4.0285293   2.3400241  -2.6950641
H   -4.9442325   2.2493072  -2.9579507
H   -3.7674976   1.4589034  -2.4279685
O   -1.7563327  -2.3648120  -3.1726754
H   -2.4028848  -3.0646269  -3.2625682
H   -2.2209197  -1.6672530  -2.7106996
O    1.7113290  -0.5624944  -3.2863442
H    1.4350175  -1.1484189  -2.5819326
H    1.2575346  -0.8902839  -4.0625373
O   -0.1643576  -1.2398652  -5.4216663
H   -0.1359187  -1.8173394  -6.1842711
H   -0.7930967  -1.6539601  -4.8308500
O    0.5020414   0.3006046   0.4729076
H   -0.3947680   0.4959090   0.7439063
H    0.4255708  -0.4955949  -0.0525160
O    0.0873022   4.2286889  -0.7520676
H   -0.8380213   3.9999311  -0.6666415
H    0.1579530   4.6203088  -1.6224087
O    0.2818679   5.2616457  -3.5091764
H    0.1193784   6.1710723  -3.7589594
H   -0.4909562   4.7873624  -3.8151986
O   -2.6676537  -0.0759496  -1.5883256
H   -1.8667986   0.3965272  -1.8147061
H   -2.7496272   0.0315921  -0.6409258
O   -1.7784112   3.4602010  -4.2010439
H   -1.4864475   2.8743905  -4.8992089
H   -2.6003850   3.0773257  -3.8950751
O    2.9799369   1.8522899  -2.4833994
H    2.8092510   2.4266663  -3.2295960
H    2.7153088   0.9832800  -2.7844726
O   -0.1993339   1.7029362  -5.8433710
H    0.6729886   2.0467603  -5.6518257
H   -0.1032664   0.7533358  -5.7735033
O   -0.3642135   1.4135504  -2.4441189
H    0.2913426   0.8637760  -2.8728913
H   -0.6327108   2.0367722  -3.1189189
O    2.1411160   3.3863188  -4.8257252
H    2.7581660   3.8247499  -5.4112836
H    1.6164340   4.0959772  -4.4556644
O    1.6208704   2.3062324  -0.4555976
H    2.1331427   2.1180830  -1.2645244
H    0.9960215   3.0426663  -0.5949338
H    1.1617019   1.5079163  -0.1330432
52
   Energy =    -986.1207200      kJ/mol
O   -1.7095975   1.2234566  -3.4029766
H   -1.6767496   1.3661045  -4.3487165
H   -0.8177346   0.9680228  -3.1680605
O   -2.1758697   3.2355818  -1.3278097
H   -2.1282338   2.6336209  -2.0702550
H   -2.5474375   4.0381249  -1.6934780
O    0.9222583   0.6110878  -2.3080204
H    0.9624308   1.3159163  -1.6619133
H    1.7906548   0.6048674  -2.7101398
O   -2.0307990  -3.0482670   2.1924384
H   -2.6684236  -2.6067972   2.7531437
H   -2.5576829  -3.6200929   1.6345319
O   -2.8664389   1.3586343   3.0662640
H   -2.7842314   2.0140277   3.7587614
H   -1.9719917   1.2290563   2.7515818
O   -4.0402525  -1.3092274   3.4732208
H   -4.4874421  -1.3156606   4.3192890
H   -3.6960123  -0.4200856   3.3908987
O   -5.3942572  -1.9679509   0.9688079
H   -5.0110327  -1.7610146   1.8209626
H   -4.9341581  -2.7574725   0.6845269
O    0.5794900  -1.8916723   1.7755149
H   -0.2263841  -2.3566228   1.9996558
H    1.2692034  -2.3746605   2.2303436
O   -4.1567961   1.9977526   0.4842011
H   -3.4787925   2.4185089  -0.0441231
H   -3.7273770   1.8078942   1.3181102
O    0.4075270  -2.1081085  -1.2004704
H    0.5591822  -1.2161759  -1.5124129
H    0.4945136  -2.0473571  -0.2493690
O   -3.7662000  -4.2375170   0.1238768
H   -3.2537868  -3.9919346  -0.6461707
H   -4.1040609  -5.1091105  -0.0811256
O    0.5559635   2.7179344  -0.3199231
H    1.0528851   3.5114932  -0.1219721
H   -0.3060035   3.0356305  -0.5881272
O   -0.3642343   0.8843069   1.7811993
H    0.0931657   1.4313516   1.1429372
H    0.1504665   0.0783676   1.8185666
O   -3.6653393  -0.8107409  -2.6133815
H   -3.1515537  -1.5872007  -2.3920539
H   -3.0144570  -0.1580904  -2.8707736
O   -2.3964646  -0.7192187   0.2910316
H   -1.7431091  -0.1282582   0.6648545
H   -2.3305041  -1.5144060   0.8194041
O   -2.1078999  -3.2412831  -2.0345568
H   -1.8678565  -3.8062190  -2.7687760
H   -1.2766886  -2.8771740  -1.7306430
O   -4.9634819  -0.0944710  -0.6169357
H   -4.4116463  -0.3690734  -1.3734121
H   -5.0888614  -0.8273935   0.0149585
H   -4.5941963   0.6940872  -0.1764929
52
   Energy =    -986.1024160      kJ/mol
O   -0.4172352   1.5096922  -1.1266069
H   -0.8626217   0.7115911  -0.8428521
H    0.5105968   1.3347274  -0.9705098
O   -2.8323755  -4.4668054  -1.1703232
H   -2.9882976  -5.4078737  -1.2473296
H   -2.7654026  -4.1602501  -2.0744193
O   -2.5637204  -3.1804928  -3.7581409
H   -2.8092226  -3.5988853  -4.5830819
H   -1.7585964  -2.7046469  -3.9611119
O    1.1779284  -1.9997172  -1.7200630
H    1.5396180  -1.2249071  -1.2902941
H    0.7475475  -1.6597613  -2.5043165
O    0.7120032   0.6271381   2.4182837
H    1.0667789   0.9076317   3.2616749
H   -0.0053299   1.2365762   2.2454552
O   -3.8663260   0.7480415   1.9953833
H   -4.3161554   0.5623544   1.1713535
H   -3.1227679   1.2957219   1.7443480
O   -1.7939952   1.2169777  -3.7011170
H   -1.9334257   2.0160762  -4.2089083
H   -1.3385479   1.5107061  -2.9123568
O   -1.4936418   2.4051603   1.5004613
H   -1.1915837   2.3138847   0.5969786
H   -1.5575291   3.3501504   1.6374408
O   -4.3468721  -2.9873802   0.8329971
H   -4.7741613  -2.2779345   0.3534536
H   -3.8750395  -3.4800936   0.1618348
O   -0.3516543  -1.2888274  -4.1713581
H    0.2291858  -1.2588158  -4.9313418
H   -0.7430577  -0.4163124  -4.1343130
O   -1.9703040  -0.7566222  -0.2548638
H   -2.5552689  -0.8690482  -1.0038817
H   -1.5149333  -1.5948715  -0.1785291
O    2.1571883   0.3544325  -0.1745328
H    3.1036221   0.4828954  -0.1144374
H    1.8542338   0.3768403   0.7329735
O   -5.3526494  -0.4377930  -0.2570941
H   -4.9486506  -0.4333461  -1.1246287
H   -6.2758127  -0.2466707  -0.4216940
O   -3.7513278  -0.7052444  -2.6008227
H   -3.2433088  -0.0217380  -3.0373854
H   -3.5162635  -1.5100953  -3.0621372
O   -0.5088501  -3.3008096   0.1930656
H    0.1030736  -3.0250104  -0.4890894
H   -1.1449864  -3.8507863  -0.2637795
O   -0.7156992  -1.9342065   2.6636651
H   -0.5054075  -2.4369712   1.8769909
H   -0.2042746  -1.1298878   2.5778305
O   -3.1671439  -1.5908120   2.5253812
H   -3.5792735  -2.1900030   1.8747624
H   -2.2002748  -1.7175287   2.5613342
H   -3.3961796  -0.6596554   2.3446169
52
   Energy =    -986.0227730      kJ/mol
O    0.7509911   3.9349427  -0.2027872
H    0.8059610   3.9576531   0.7523640
H    0.9031401   4.8402644  -0.4731472
O   -1.7982378   2.5587133  -0.6787592
H   -2.4363586   3.1640233  -1.0559234
H   -0.9974202   3.0760160  -0.5954504
O    0.8921301   3.8269620   2.7069879
H    0.9348649   4.5887202   3.2846983
H    0.3395274   3.2016498   3.1754600
O    2.5533459  -2.1960049   2.4815697
H    3.2280961  -1.8300440   1.9100489
H    2.3384612  -1.4846490   3.0846025
O   -1.8672026  -1.8272583   0.0470588
H   -2.5713775  -2.4622689  -0.0823652
H   -1.1054708  -2.3581188   0.2790134
O    0.5265355  -3.2737945   0.7403677
H    0.5772254  -4.2211189   0.8662972
H    1.1207578  -2.9125404   1.3978224
O    2.3512270  -2.0718049  -1.3000464
H    3.1091660  -1.8642038  -0.7538948
H    1.7265365  -2.4770967  -0.6989211
O    1.9331458  -0.0020675   4.3745485
H    2.0952623  -0.2462440   5.2855629
H    1.0689048   0.4087731   4.3867486
O   -1.0619293   0.0734625  -2.0231088
H   -1.3429773   0.9040874  -1.6398002
H   -1.3550190  -0.5899186  -1.3987090
O    3.0465026   1.8214051   2.3530305
H    2.4709484   2.5708418   2.5044681
H    2.8797929   1.2378735   3.0929968
O    4.7927543   1.5515813   0.1403392
H    4.3188726   1.7261977   0.9532331
H    5.5928386   2.0716234   0.2129521
O   -0.5244428   1.5902834   3.9966968
H   -0.9846960   1.2313534   3.2382855
H   -1.1987107   1.6682787   4.6713306
O   -1.6821607   0.6713167   1.5632507
H   -1.8629709   1.3100951   0.8739604
H   -1.8735999  -0.1757487   1.1611531
O    2.5699245   2.1495927  -1.7105106
H    1.9862852   2.6805698  -1.1689575
H    3.3285734   1.9817905  -1.1518108
O    1.1256872   0.3738822   0.5201456
H    0.2615210   0.4747121   0.9187700
H    1.7227812   0.8072001   1.1297074
O    4.5521364  -1.3610437   0.4593333
H    5.4054693  -1.7896749   0.3964881
H    4.7381585  -0.4340284   0.3113816
O    1.4127350   0.0056585  -2.2789265
H    1.7949855  -0.7812000  -1.8465796
H    0.4487958   0.0557045  -2.1357410
H    1.8576887   0.8228966  -1.9851175
52
   Energy =    -986.0074896      kJ/mol
O   -0.4361092   1.5224829   2.3547338
H   -1.2102520   1.0042096   2.1357657
H   -0.4889403   1.6433804   3.3025966
O   -2.2009455  -3.8931793   0.7364782
H   -1.4085115  -3.5507552   0.3233858
H   -2.1273858  -4.8429896   0.6453704
O    0.1080360  -2.4826128  -0.3566132
H    0.4450872  -2.1139003   0.4596581
H    0.8801070  -2.8397870  -0.7950014
O   -0.4738644  -1.6202962   4.8213192
H   -0.7137664  -0.7355608   5.0961673
H   -0.1724226  -2.0468563   5.6232111
O   -3.9594593   1.9605419   4.2559048
H   -4.5813407   2.5340856   4.7032999
H   -3.9194644   2.3010546   3.3624269
O   -5.8507092   1.0456928   0.0261424
H   -5.3858429   0.6922291  -0.7320225
H   -5.2532852   1.6984767   0.3905720
O   -0.7896990   2.3602354  -0.4221585
H   -0.4687992   2.2447858   0.4720149
H   -0.1680539   2.9672528  -0.8233298
O   -3.7057861   2.6290656   1.3859273
H   -3.1123422   3.2189627   0.9214954
H   -3.3035506   1.7653125   1.2965484
O   -4.7280885  -2.6576796   0.0277549
H   -4.5400614  -2.1135849  -0.7367437
H   -3.8972026  -3.0898613   0.2244749
O    0.8058743  -1.2651888   2.1107935
H    0.5827239  -1.5538716   2.9955066
H    0.6130243  -0.3278221   2.1088225
O   -2.7365716  -0.0396601   1.3599054
H   -2.6920212  -0.8487561   1.8690520
H   -2.3894822  -0.2779459   0.5004870
O   -1.2887530   1.1703368   5.2610824
H   -1.0483019   1.6815829   6.0335214
H   -2.1823933   1.4469917   5.0592894
O   -4.3705547  -0.5345437  -1.9518887
H   -3.4239342  -0.4038924  -1.9000114
H   -4.5556264  -0.5763104  -2.8898947
O   -1.6096470  -0.3033686  -1.3257027
H   -1.1863051   0.5403992  -1.1685761
H   -0.9256219  -0.9502914  -1.1540872
O   -2.7139999  -2.3322223   3.1386025
H   -1.9400617  -2.2495391   3.6954098
H   -2.4793070  -3.0057931   2.5005798
O   -5.0105589  -0.7450881   3.7261817
H   -4.2319450  -1.3009191   3.7004229
H   -4.6760164   0.1263111   3.9373594
O   -5.9264775  -1.0098766   1.4336058
H   -5.9228369  -0.1708022   0.9354827
H   -5.4574533  -1.7133804   0.9464875
H   -5.5573011  -0.8921100   2.3291645
52
   Energy =    -985.9072375      kJ/mol
O    1.0685549   0.3938549   0.6142640
H    0.1356743   0.3514684   0.4050073
H    1.1843921  -0.2397788   1.3220362
O    0.7502940   3.2272407   1.1272360
H    1.5524682   3.7103782   1.3245834
H    1.0424601   2.3280649   0.9790026
O    0.9475809  -1.5876284   2.7825915
H    0.1648303  -1.2174843   3.1902019
H    1.5137592  -1.8200284   3.5183113
O   -3.8907489  -1.3975316  -0.6155114
H   -3.6714454  -1.9152186   0.1589286
H   -3.5362633  -1.9006848  -1.3483334
O   -3.2352123   3.0578686  -0.0626956
H   -3.1814066   2.9534990   0.8870745
H   -3.9960148   2.5366287  -0.3183121
O   -5.0481402   1.1299026  -1.2814096
H   -4.8745783   0.2399994  -0.9751419
H   -5.9891773   1.1443472  -1.4548796
O   -2.9335204   0.6436560  -3.3726868
H   -3.6413636   0.8810750  -2.7739870
H   -2.9086114  -0.3126763  -3.3470107
O   -2.9394448  -2.5062117   1.8800509
H   -3.3750976  -3.1123409   2.4789376
H   -2.6238502  -1.7990943   2.4423998
O   -0.7453039   3.5068344  -1.4028627
H   -0.1480794   3.4957063  -0.6551660
H   -1.6187013   3.5161540  -1.0117855
O   -0.3537789  -3.0665233   0.4918985
H    0.2432035  -2.7426497   1.1661159
H   -1.2223153  -2.9979005   0.8878613
O   -0.0074436  -2.8939930  -2.3159135
H    0.5474292  -3.6126071  -2.6185044
H   -0.0860741  -3.0329288  -1.3723218
O   -1.6599138  -0.3361044   3.4318380
H   -1.9413797  -0.2351731   4.3409260
H   -1.7052461   0.5476442   3.0674418
O   -1.7792728   2.5548975   2.5585250
H   -1.9050626   3.2010015   3.2532032
H   -0.9613018   2.8145667   2.1350316
O    0.9912510  -0.1339504  -2.3048915
H    0.7003901  -1.0437059  -2.3648587
H    1.1863197  -0.0054320  -1.3768385
O   -1.6333436   0.4945437  -0.2091614
H   -2.1074336   1.3240954  -0.1549953
H   -2.3132646  -0.1601486  -0.3670749
O   -2.7160768  -2.2588697  -3.1279182
H   -1.8121995  -2.5276001  -2.9646970
H   -3.0186075  -2.8445161  -3.8217082
O   -0.6780959   1.5736912  -2.9498619
H   -0.0416289   0.8874105  -2.6739738
H   -1.5685887   1.1979450  -3.0841111
H   -0.6979199   2.3145580  -2.3151107
52
   Energy =    -985.8650534      kJ/mol
O   -1.5079551   1.8235727   1.3779907
H   -0.6209118   1.4653041   1.3525137
H   -1.8051321   1.6641514   2.2736033
O   -2.6194418  -4.1614845  -0.5114079
H   -2.8628906  -5.0758932  -0.6543785
H   -1.6717397  -4.1835429  -0.3801622
O    0.2062092  -3.8248379  -0.0901224
H    0.9667128  -4.4035711  -0.0395922
H    0.2036507  -3.3589821   0.7458340
O   -2.4725484  -1.6610449   3.7895377
H   -2.4687249  -2.0198767   4.6767110
H   -2.7235829  -0.7445328   3.9028444
O   -5.0491188   1.7044096   1.6765966
H   -4.6329871   2.2325476   0.9956003
H   -5.3864073   0.9381620   1.2129670
O   -4.0016906   1.5127277  -2.5414685
H   -3.7125759   2.0769459  -1.8245851
H   -3.1948037   1.1303305  -2.8857898
O    0.9850231   0.4018087   0.8913226
H    0.7765334   0.0162912   0.0405820
H    1.8926170   0.6932052   0.8063947
O   -3.3528656   3.2042220  -0.2960172
H   -2.6166477   2.9081544   0.2389393
H   -3.2742601   4.1579470  -0.3050172
O   -3.6479383  -2.4402597  -2.6273728
H   -3.2261252  -2.9724509  -1.9530602
H   -2.9392975  -1.9112723  -2.9932303
O   -0.0862155  -2.0945437   2.1418393
H    0.2826980  -1.2416393   1.9131294
H   -0.8076441  -1.8917509   2.7370428
O   -2.8041301  -0.3473610  -0.1315762
H   -2.4813410   0.3598456   0.4265612
H   -3.1211972  -1.0105264   0.4812298
O   -3.1344853   1.1588383   3.7726081
H   -3.3027219   1.7284861   4.5229741
H   -3.8448554   1.3519781   3.1611161
O   -1.9095151  -0.2472947  -3.6261652
H   -1.5019751  -0.1688889  -4.4884964
H   -1.1834770  -0.4459258  -3.0351782
O   -0.2823039  -1.1602108  -1.3701398
H   -1.1108621  -0.9887299  -0.9229968
H   -0.0406819  -2.0447103  -1.0960400
O   -3.9864037  -2.5069690   1.4624808
H   -3.5073534  -3.1613366   0.9543813
H   -3.4790355  -2.4107134   2.2681877
O   -6.0130072  -0.8687933   0.4256043
H   -6.8976248  -1.1824695   0.6124469
H   -5.4385419  -1.4997340   0.8589111
O   -5.1540156  -0.5995023  -1.9266706
H   -4.5712368  -1.3442898  -2.1671827
H   -5.4604073  -0.6729988  -1.0031404
H   -4.7179881   0.2583630  -2.0883267
52
   Energy =    -985.7482745      kJ/mol
O   -2.8066755  -2.3684591   0.4016730
H   -2.4852672  -3.2299726   0.1364515
H   -3.2783996  -2.0424055  -0.3644971
O    2.3230943  -0.9852734  -3.2979480
H    2.1824007  -1.9191642  -3.4525590
H    2.9930434  -0.7353578  -3.9339997
O   -1.3188370  -4.2922267  -3.4728404
H   -1.4434085  -4.4889582  -2.5446002
H   -1.7236830  -5.0288742  -3.9303351
O   -2.2664850  -1.6090712  -4.2693381
H   -2.0334204  -2.5183633  -4.0830051
H   -2.7172983  -1.6452635  -5.1127293
O   -3.3070057   1.5494470  -0.2005927
H   -3.1248246   1.0994503   0.6241280
H   -3.9901169   2.1830401   0.0179709
O    0.2769230   0.5000410   2.3477488
H   -0.6342742   0.2137035   2.2878998
H    0.7877364  -0.3018306   2.2385564
O   -1.3628024  -4.7876666  -0.5576649
H   -1.4119994  -5.6052085  -0.0626334
H   -0.4864876  -4.4492522  -0.3749106
O   -2.5712040  -0.1252806   2.1367867
H   -3.0829089  -0.2030783   2.9417444
H   -2.7082434  -0.9573847   1.6843774
O    2.7894796   0.1916063  -0.6747842
H    2.6328465  -0.2618983  -1.5028246
H    2.7507295  -0.4982933  -0.0126752
O    1.6075804  -3.7853266  -3.4355400
H    0.6875192  -4.0018125  -3.5854479
H    2.0924933  -4.4913738  -3.8623983
O   -0.3734879  -0.9416711  -0.5361832
H   -1.2300246  -1.3039016  -0.3103844
H   -0.4937410  -0.5684432  -1.4091617
O   -3.8552579  -0.9208568  -1.8435012
H   -3.3865113  -0.9700344  -2.6763934
H   -3.7070072  -0.0262742  -1.5375680
O    2.2677108  -1.5666876   1.6569792
H    2.9312532  -1.8874395   2.2674553
H    2.0104775  -2.3396740   1.1548097
O    1.2465887  -3.3277238  -0.4965490
H    1.5421838  -3.5389724  -1.3819014
H    0.7507188  -2.5153887  -0.5969277
O   -0.3340989   0.2448540  -3.2263533
H   -0.9159587  -0.3369867  -3.7149757
H    0.5427200  -0.1037646  -3.3860561
O   -0.7498193   2.3333142  -1.3247327
H   -1.6204222   2.1493514  -0.9725119
H   -0.6645754   1.7431914  -2.0732912
O    1.0300152   1.6742056   0.2768274
H    1.7068648   1.1197696  -0.1552155
H    0.3144016   1.9082448  -0.3439048
H    0.6774052   1.2432553   1.0781598
52
   Energy =    -985.7117307      kJ/mol
O    3.2710884   0.5553201  -1.6951109
H    4.1516473   0.3436123  -2.0043796
H    2.8147321  -0.2856752  -1.6773030
O    1.3608139   3.3282590   1.6271499
H    0.6863626   3.1662528   2.2864834
H    1.7962609   4.1280745   1.9213137
O    1.4471725  -1.6831658  -1.5211676
H    0.9073932  -1.7449499  -2.3089952
H    0.8964013  -1.2219102  -0.8889132
O   -0.6794193  -0.8005660  -3.4996042
H   -0.9435001  -0.9107787  -4.4128215
H   -0.2759468   0.0667146  -3.4698454
O   -0.4550611   2.5452392  -0.5412707
H    0.2330452   2.9102913   0.0146950
H   -0.0251440   2.3860920  -1.3813271
O   -0.9380545   2.6053531   3.2867131
H   -1.6585142   2.6006894   2.6568185
H   -1.2925088   3.0562025   4.0528386
O   -2.8603744   2.5561411   0.9916526
H   -2.1330883   2.6389327   0.3751693
H   -3.4140068   3.3159121   0.8125144
O    2.9860779   0.9353039   1.2310941
H    2.4820585   1.7414180   1.3406194
H    3.0904791   0.8447792   0.2841216
O    1.5493369  -2.9883707   1.1900485
H    1.7677424  -2.7899852   0.2796676
H    0.6606365  -3.3413587   1.1518075
O   -1.2106825  -3.8304750   0.6537546
H   -1.5453535  -3.3625294  -0.1110155
H   -1.5706066  -4.7133347   0.5709019
O    0.8777347   1.7171708  -3.0307828
H    1.1061368   2.3365370  -3.7236531
H    1.7202311   1.4067358  -2.6996013
O   -2.2684096  -2.0339452  -1.3329237
H   -2.8104425  -1.3595932  -0.9238993
H   -1.8272844  -1.5829402  -2.0525447
O   -0.0717880  -0.1800647   3.7876521
H   -0.3037145   0.7437199   3.6944670
H   -0.7976796  -0.6516978   3.3796142
O    0.0154500  -0.1872938   0.4696551
H   -0.2590013   0.6850700   0.1876814
H   -0.7469355  -0.5424101   0.9262863
O   -3.8577298  -0.1553443   0.3401629
H   -4.8130809  -0.1917954   0.2974211
H   -3.6610660   0.7624692   0.5266919
O   -2.0545554  -1.4770095   2.2040813
H   -2.7995592  -1.1392467   1.7073550
H   -1.8852319  -2.3394161   1.8253523
O    1.9316003  -0.9181786   2.5070669
H    1.1327088  -0.6198170   2.9813436
H    1.7492441  -1.7122268   1.9700201
H    2.3094381  -0.2014697   1.9632355
52
   Energy =    -985.7041365      kJ/mol
O    0.5228302   2.7604900   2.6032429
H    0.9504426   2.0242717   2.1662286
H    0.1484448   2.3823517   3.3986662
O   -1.4926336   2.5298182   0.4277595
H   -2.0826133   3.2688790   0.2809116
H   -0.8904795   2.8350133   1.1060792
O    2.9626639   4.2247742   2.0688071
H    3.0088299   5.1693406   2.2154844
H    2.0594101   3.9927876   2.2836699
O    3.0246844  -1.8673664   2.2883089
H    2.9949061  -1.4186909   3.1330898
H    3.9123566  -1.7125612   1.9659356
O   -0.8526130  -1.7157769  -0.8625063
H   -1.3469964  -2.2824327  -1.4543995
H   -0.1257746  -2.2603436  -0.5608372
O    1.4177121  -3.1321975   0.2574213
H    1.4786891  -4.0863936   0.2979525
H    1.8659549  -2.8296961   1.0469924
O    3.2947292  -1.3596465  -1.2310105
H    2.6745861  -1.9786513  -0.8461641
H    4.0610925  -1.4015645  -0.6593625
O    2.4450057  -0.1411667   4.5725046
H    2.6611110  -0.2995487   5.4912347
H    1.4943841  -0.0310725   4.5654954
O   -0.0468596   1.0082061  -1.6190588
H   -0.5145761   1.5643056  -0.9962861
H   -0.3647137   0.1241672  -1.4365891
O    4.2623577   1.8804745   3.4134115
H    3.6020481   1.2958429   3.7849601
H    3.7700717   2.6533902   3.1375364
O    6.0313085   1.3267691   1.2530020
H    5.5478356   1.5030346   2.0598698
H    6.8682770   1.7752010   1.3723495
O   -0.4214650   0.3387132   4.3166775
H   -0.8015446   0.0420886   3.4899947
H   -1.0879586   0.1365905   4.9730188
O   -1.3627867  -0.1872825   1.6071110
H   -1.4209189  -0.7992723   0.8736669
H   -1.6302934   0.6544455   1.2386203
O    3.7294089   2.5449503  -0.2017953
H    3.3980503   3.1405017   0.4700464
H    4.5152115   2.1599771   0.1857110
O    1.5209113   0.4026752   1.1408265
H    0.6204518   0.0864611   1.2117680
H    2.0525427  -0.3039376   1.5067742
O    5.4489285  -1.4418154   0.7254146
H    6.2458885  -1.9646464   0.6396600
H    5.7623268  -0.5494599   0.8714777
O    2.4445441   0.9430294  -1.5605689
H    2.7612243   0.0349507  -1.3953650
H    1.4731431   0.9986780  -1.4866161
H    2.8823974   1.5842126  -0.9695070
52
   Energy =    -985.6022313      kJ/mol
O   -0.3574950   1.9882912   3.8537250
H   -1.0442769   2.6239643   4.0539787
H   -0.1127349   1.6240746   4.7041896
O   -4.1211267  -0.4357732   2.1946482
H   -4.3982584  -0.3451836   1.2831424
H   -4.5461499  -1.2386452   2.4956516
O    1.4111054   3.6199526   2.1135042
H    1.0108468   3.0125765   2.7353873
H    2.3024249   3.7436351   2.4392393
O   -1.1907380   4.9548344   1.5253437
H   -0.2720620   4.7653237   1.7150050
H   -1.4903837   4.2022653   1.0157327
O   -4.3746535   2.4795050   2.2844925
H   -3.8584936   2.8935492   2.9758662
H   -4.3349897   1.5442263   2.4833185
O   -4.7817371   0.2576436  -0.5149546
H   -4.0006728   0.4153891  -1.0449603
H   -5.2388694   1.0983555  -0.5057479
O   -6.0152826   2.9873677  -0.0306859
H   -6.9543981   3.0852239   0.1253190
H   -5.6337403   2.9116773   0.8436983
O   -1.3072499   0.1258994   1.8154377
H   -1.0507920   0.7199632   2.5205396
H   -2.2210911  -0.0878413   2.0026824
O    0.8328723   2.6565461  -0.5853663
H    1.0907111   3.0310081   0.2567433
H    0.3960029   3.3744785  -1.0431539
O   -0.5490273   4.6093770  -2.1480388
H   -1.1384749   5.2672506  -1.7797928
H   -1.0980277   4.1046053  -2.7477515
O   -2.4938049   3.9800393   3.9979551
H   -2.7417925   4.6506164   4.6340995
H   -2.1327065   4.4713534   3.2603444
O   -2.4725925   6.4282463  -0.7204763
H   -2.0571336   6.1932581   0.1089969
H   -2.4150833   7.3828834  -0.7552876
O   -2.3194359   0.5014534  -2.2612178
H   -2.3819104   1.2759612  -2.8198642
H   -2.2724820  -0.2325040  -2.8735521
O   -4.1360860   4.3116661  -1.8331947
H   -4.8827698   4.0713619  -1.2849535
H   -3.8098571   5.1258017  -1.4502989
O   -2.4266856   2.7115256   0.0661344
H   -2.9169122   3.1911760  -0.6012970
H   -3.0715421   2.5225171   0.7475207
O   -2.5602963   2.9387460  -3.7348004
H   -2.7466747   3.1519770  -4.6489377
H   -3.2100441   3.4336367  -3.2360396
O   -0.5564403   0.6362675  -0.4684861
H   -0.9132616   0.4755176   0.4253952
H   -1.2652558   0.6324828  -1.1391215
H   -0.0419335   1.4647621  -0.5011215
52
   Energy =    -985.5749288      kJ/mol
O   -2.3807268   1.7353115  -1.7603068
H   -2.5762865   2.6616695  -1.8998366
H   -2.0172468   1.4388589  -2.5944827
O    1.3197908  -4.8676044  -2.6234304
H    1.8837336  -5.6333520  -2.7304369
H    1.4992986  -4.3283493  -3.3933864
O    1.5592023  -2.9945650  -4.8010807
H    2.0706968  -3.0086731  -5.6097992
H    1.7482756  -2.1405293  -4.4128468
O    2.2316563  -0.5241959  -0.5488505
H    2.9848295  -0.0637935  -0.1792412
H    1.4732595  -0.0268294  -0.2433803
O   -2.0324639  -0.6467185   2.0797660
H   -2.7813551  -0.5307753   1.4953258
H   -2.3704631  -0.4294616   2.9483322
O   -4.2414694  -2.9390090  -0.7430150
H   -4.0595232  -2.0030361  -0.6611509
H   -4.1123401  -3.1278311  -1.6722745
O   -1.1051027   0.6631058  -4.1362290
H   -1.1204455   1.0548660  -5.0092351
H   -1.2923499  -0.2633668  -4.2860232
O   -3.9240102  -0.1042056  -0.1103051
H   -4.8000398   0.2539424   0.0316575
H   -3.5063343   0.5145185  -0.7091194
O   -1.4157180  -5.3899561  -1.8401902
H   -0.5319248  -5.2084725  -2.1592898
H   -1.9922811  -5.0339788  -2.5159908
O    1.6861956  -0.4723715  -3.4712564
H    1.8793182  -0.4329484  -2.5347732
H    0.8816156   0.0359922  -3.5715994
O   -1.1053444  -1.8837335  -1.3406123
H   -0.3637220  -2.3973505  -1.0211673
H   -0.9678001  -1.0105644  -0.9738584
O   -0.3158073   0.6802229   0.0461946
H   -0.9253834   1.2198408  -0.4568767
H   -0.8100748   0.4219822   0.8239237
O   -3.5330430  -3.9961496  -3.3733411
H   -2.9252937  -3.4239494  -3.8413998
H   -4.1092838  -4.3421222  -4.0545905
O   -1.2964108  -2.3326211  -4.1793035
H   -1.1602808  -2.2249898  -3.2381683
H   -0.4443421  -2.6111404  -4.5143516
O    1.2549230  -3.2593434  -0.1884122
H    1.4509457  -3.8122152  -0.9445598
H    1.7781283  -2.4700380  -0.3266308
O   -0.8717183  -3.3234302   1.7441456
H   -1.1519296  -2.4195941   1.8870204
H   -0.0620491  -3.2463983   1.2398113
O   -2.4607651  -4.4191427   0.1782420
H   -1.9930714  -4.8260581  -0.5753281
H   -1.8380339  -3.9740552   0.7834599
H   -3.1580012  -3.8077829  -0.1255453
52
   Energy =    -985.4918920      kJ/mol
O   -0.9585535   2.5574143   1.3587767
H   -1.1991538   1.9242993   2.0348892
H   -0.0065522   2.4862935   1.2917955
O   -1.2767953  -0.2007886  -4.1149630
H   -0.7322253   0.4145262  -4.6055571
H   -0.6586393  -0.6828862  -3.5660402
O    0.5454733  -1.6494009  -2.4254220
H    0.9477518  -1.3235618  -1.6205294
H    1.1347139  -2.3416009  -2.7245972
O   -0.7130241  -1.6564288   1.9733472
H   -0.5784785  -2.3334468   2.6362163
H   -1.2993870  -1.0256549   2.3906650
O   -4.6271047   1.2307903   1.0145067
H   -5.5509995   1.3836138   1.2117748
H   -4.3076849   2.0742860   0.6946047
O   -3.2142454   3.1865367  -2.7417198
H   -3.1836535   3.3605283  -1.8011655
H   -2.4150237   3.5853501  -3.0852946
O    1.8197504   2.2081654   0.5161993
H    2.6753025   2.5813681   0.7273905
H    1.7262880   2.3416326  -0.4268291
O   -3.2769058   3.6999858   0.1416838
H   -3.4677876   4.5830862   0.4571978
H   -2.4508165   3.4675502   0.5652418
O    0.3549540   1.8343396  -5.3662448
H    0.5509645   1.8908266  -6.3012531
H   -0.0569928   2.6723451  -5.1567266
O    1.4049304  -0.7359104   0.1545531
H    1.6011111   0.1825237   0.3385185
H    0.8052810  -0.9974092   0.8530446
O   -1.4026874   1.0061078  -1.0852948
H   -1.4763554   0.0750025  -0.8768070
H   -1.2856850   1.4331047  -0.2368637
O   -2.4373344   0.4970524   2.8969539
H   -2.7468190   0.5815320   3.7985823
H   -3.2124379   0.6636989   2.3609551
O   -0.6642176   4.1965308  -3.7773381
H   -0.3341140   5.0942727  -3.8080348
H   -0.0713158   3.7435795  -3.1780436
O    0.9661623   2.1683497  -2.3070695
H    1.1946190   1.8030200  -3.1615828
H    0.2004045   1.6663157  -2.0288103
O   -1.8701159  -1.9138141  -0.6919857
H   -1.4952521  -2.0074824   0.1835454
H   -1.1378379  -2.0802038  -1.2852265
O   -4.3079990  -0.5565278  -1.3258969
H   -4.4532033  -0.0044549  -0.5577937
H   -3.5873120  -1.1334080  -1.0735664
O   -3.3625232   0.7598452  -3.2246069
H   -3.2702926   1.7071125  -3.0092841
H   -2.5205533   0.3857314  -3.5460274
H   -3.7071597   0.2552669  -2.4638099
52
   Energy =    -985.4847229      kJ/mol
O   -0.5192730  -5.4654788  -0.3428367
H    0.3213610  -5.4975905   0.1134028
H   -0.8783135  -6.3472711  -0.2459689
O   -1.5671163  -2.9536288   3.6589679
H   -2.2207685  -3.1601852   4.3267436
H   -1.3651481  -2.0287751   3.7993452
O    0.4527435  -4.5109963  -2.9920943
H    0.0152436  -4.9397315  -2.2568180
H    0.1402554  -4.9818302  -3.7644400
O    2.9460430  -3.6513291  -1.3990802
H    2.3971845  -4.0307169  -2.0851345
H    2.6855945  -4.1120083  -0.6017142
O    1.2800316  -3.5941869   3.1447965
H    1.7302562  -2.8545996   3.5524235
H    0.3723699  -3.5127335   3.4369726
O   -0.4414510  -0.2600171   3.8841091
H   -0.6626321   0.3746618   4.5653675
H    0.4996434  -0.4015517   3.9849085
O    2.3864694  -0.9685135   3.9516802
H    2.7266475  -0.5566085   3.1576624
H    3.0586845  -0.8054894   4.6130434
O   -2.1316908  -3.2932682   0.8296564
H   -1.6045233  -4.0270923   0.5143030
H   -1.9558902  -3.2584746   1.7697281
O    0.2336068  -1.7596655  -2.0097284
H    0.8105022  -1.9503258  -1.2703425
H    0.1967768  -2.5792406  -2.5024673
O    1.9862537   0.7720706  -2.0218841
H    2.7442214   0.2224361  -1.8237979
H    1.3023216   0.1537140  -2.2782497
O    2.0599676  -5.2616649   0.9626008
H    2.6935277  -5.9310234   1.2203061
H    1.8933149  -4.7678129   1.7652143
O    4.1061078  -1.0345965  -1.0177347
H    3.7881831  -1.9271261  -1.1525160
H    4.9949966  -1.0407645  -1.3722626
O   -1.0509388   0.6762787   1.1604386
H   -0.8138234   0.3889611   2.0419578
H   -0.3274263   1.2412114   0.8898243
O    3.0386481   0.1810380   1.4179353
H    2.5725415   0.9507910   1.0922417
H    3.5416222  -0.1305579   0.6657543
O    1.0136911  -1.8704483   0.7133623
H    1.0581652  -2.4651950   1.4617937
H    1.6434243  -1.1796481   0.9185025
O    1.2240237   2.2595455   0.2941860
H    1.2483437   3.2060210   0.1547448
H    1.4278264   1.8857582  -0.5629014
O   -1.5881263  -1.1956883  -0.3631031
H   -1.8155082  -1.9999041   0.1406033
H   -1.3325440  -0.4653885   0.2314770
H   -0.8922214  -1.3756317  -1.0230443
52
   Energy =    -985.3785314      kJ/mol
O   -3.4367499  -1.9761746   0.6570172
H   -3.9427549  -1.8598654  -0.1468997
H   -2.7645761  -1.2961178   0.6175659
O    1.6755142   1.5742645  -1.1902295
H    2.4648699   2.0430289  -1.4604678
H    1.9268095   0.6510390  -1.2091130
O    2.3080110  -1.2475546  -1.0467659
H    1.5783326  -1.7404821  -1.4215234
H    3.0901044  -1.6961266  -1.3676463
O   -1.9473637  -0.4389691  -2.2754511
H   -1.7187278   0.4333550  -2.5958064
H   -2.9039371  -0.4587251  -2.2961464
O   -5.1680818   1.4130842   0.1222032
H   -5.0526545   1.0142199   0.9844300
H   -5.8911320   2.0292209   0.2380704
O   -2.3068863   1.4069111   3.4876994
H   -3.0096406   0.8131752   3.2241366
H   -1.5344187   0.8466506   3.5601781
O   -1.0552505  -3.7775489   0.7763654
H   -1.9358196  -3.4069598   0.8321598
H   -1.1704502  -4.7026267   0.9927246
O   -4.6329235  -0.1127365   2.6065897
H   -4.3400316  -0.8711432   2.1017286
H   -5.2508414  -0.4724596   3.2426935
O    0.9716318   2.4525014   1.5090445
H    0.9979367   1.7094111   2.1115195
H    1.2198320   2.0830068   0.6618599
O   -0.0790239  -2.6139404  -1.7956191
H   -0.4670181  -3.1016773  -1.0693792
H   -0.7498148  -1.9775245  -2.0423287
O   -1.3064985   0.1217658   0.5358053
H   -0.5598561  -0.4210556   0.7882362
H   -1.3799688   0.0028831  -0.4109366
O   -4.7915287  -0.7758453  -1.7816810
H   -5.0933666  -0.0337073  -1.2582536
H   -5.5281763  -0.9777929  -2.3582387
O    0.4150614   0.3288142   3.4873605
H    0.9217078   0.2049388   4.2897416
H    0.6066335  -0.4470199   2.9608314
O    0.8401313  -1.6655074   1.5319564
H    1.4454600  -1.6212474   0.7920446
H    0.3218681  -2.4537080   1.3707284
O   -0.8773696   2.2594529  -2.4911379
H   -0.7121728   2.8728157  -3.2069223
H   -0.0145026   2.0978972  -2.1100715
O   -2.7460265   3.0131441  -0.3843854
H   -2.2193890   2.7060003  -1.1220620
H   -3.4901955   2.4121656  -0.3545750
O   -1.4602297   2.9552482   1.7362154
H   -1.9574927   2.9316789   0.8969540
H   -1.8438640   2.3438592   2.3928841
H   -0.5127162   2.7718040   1.5921599
52
   Energy =    -985.3673578      kJ/mol
O   -1.9982209   1.8265197  -0.7743729
H   -2.0397051   2.5203210  -1.4322256
H   -1.0746665   1.5772275  -0.7469524
O   -2.7910484  -2.7057522  -2.8272850
H   -3.2123468  -2.9872400  -3.6391493
H   -2.8544981  -3.4652952  -2.2485624
O   -2.7404115   2.1002149   2.0466937
H   -2.6171091   2.1441053   1.0986845
H   -2.9243524   3.0027383   2.3064407
O   -0.4679196   0.2014894   2.2501316
H    0.0473208   0.4260803   1.4755752
H   -1.1191122   0.8997233   2.3154684
O   -0.3624627  -1.6515411  -1.3181772
H   -0.9778740  -1.7734833  -0.5955083
H   -0.8221156  -1.9937092  -2.0846571
O   -2.7993013  -4.8801079  -0.8689500
H   -2.2664122  -4.8529748  -0.0745040
H   -2.7706812  -5.7958284  -1.1455148
O    0.8848616  -4.4133222   3.2138499
H    1.1772024  -4.9650616   3.9390890
H    1.6437259  -4.3586763   2.6333414
O   -3.8310388  -0.3690121  -1.4200365
H   -3.1270256   0.2563415  -1.2493043
H   -3.4090822  -1.0785741  -1.9041085
O   -4.4922743  -0.1110856   2.7020598
H   -3.9067525   0.6339960   2.5683855
H   -4.0553514  -0.6429166   3.3669699
O   -3.3172838  -1.8797372   4.7005736
H   -3.4362746  -1.6461438   5.6209684
H   -2.3681716  -1.9058171   4.5807521
O    0.7109442   0.8186687  -0.3943382
H    1.5977397   1.0276631  -0.6871972
H    0.5160877  -0.0244455  -0.8030442
O   -0.5302972  -1.9766579   4.1468741
H    0.0316157  -2.6893134   3.8431845
H   -0.3355446  -1.2495164   3.5559529
O   -5.0027194  -3.7166875   0.7418447
H   -4.3462401  -4.1318191   0.1827812
H   -4.7611529  -3.9784924   1.6300761
O   -1.6766980  -4.6227276   1.7938716
H   -2.3643522  -4.6684745   2.4578673
H   -0.8601584  -4.6534098   2.2920412
O   -2.1897990  -1.8520004   0.9996625
H   -1.9844457  -2.7033563   1.3855051
H   -1.6732151  -1.2274389   1.5084997
O   -4.0802217  -4.3840363   3.4264766
H   -3.9320068  -3.5808215   3.9252046
H   -4.6054749  -4.9335736   4.0078277
O   -5.0200540  -1.2399208   0.5637313
H   -4.9602392  -2.2110945   0.6374166
H   -4.7548270  -0.8042602   1.3956208
H   -4.4985977  -0.9089143  -0.1917180
52
   Energy =    -985.2644950      kJ/mol
O   -2.1887266   1.0367296  -3.4594249
H   -1.4620569   1.2629820  -2.8792420
H   -2.3319166   1.8250703  -3.9827479
O    0.8223738  -4.9925780  -2.2949175
H    1.0262316  -5.9195308  -2.4176033
H    0.7910308  -4.8777692  -1.3453450
O    0.5678477  -4.2843991   0.5285206
H   -0.3621988  -4.0589300   0.5338547
H    0.6826449  -4.8460357   1.2948346
O   -3.9235502  -3.4811575  -2.0793799
H   -4.1916233  -2.5699557  -2.1964242
H   -4.7063043  -3.9900859  -2.2894731
O    0.2503135   0.6375219   1.0134359
H    0.2589547   1.0485247   1.8776426
H   -0.6539383   0.3473813   0.8951211
O    2.0907599   0.8525738  -3.4513991
H    2.6943472   0.3535033  -2.9014335
H    1.4329097   1.1875382  -2.8423973
O   -2.1963565  -0.3870143  -0.1134580
H   -3.0552695  -0.2869186  -0.5234587
H   -1.6111201  -0.6144282  -0.8356993
O    0.0480834   1.9862371  -1.6849896
H    0.1567395   2.9244626  -1.5307883
H    0.1308680   1.5897365  -0.8179341
O    2.3297688  -3.0244202  -3.8093853
H    2.8779059  -2.5791828  -3.1635056
H    1.8615699  -3.6912435  -3.3074015
O   -2.1245400  -3.4068018   0.3352014
H   -2.7614140  -3.6441764  -0.3385166
H   -2.1611006  -2.4512648   0.3734594
O   -0.1546746  -1.1875828  -2.0684889
H   -0.4914839  -2.0049374  -2.4350161
H    0.5254000  -1.4628245  -1.4540040
O   -4.3637517  -0.5825708  -2.2831816
H   -5.2187182  -0.1693051  -2.4019036
H   -3.7593247  -0.0288990  -2.7771116
O    3.6785141  -1.1527592  -2.0085126
H    4.5947481  -1.1249456  -1.7335709
H    3.1908558  -1.3143630  -1.2010939
O    1.8322629  -1.6766965   0.0733693
H    1.4626482  -2.4991893   0.3939031
H    1.3709712  -0.9984664   0.5663856
O   -1.3699347  -3.4586682  -3.4454946
H   -2.2016961  -3.6286123  -3.0037443
H   -0.7796601  -4.1347198  -3.1132578
O   -1.2092716  -1.1615262  -5.1573953
H   -1.5707418  -0.4628842  -4.6123357
H   -1.4089062  -1.9661010  -4.6792146
O    1.2740328  -1.0392628  -4.8614884
H    1.6358708  -1.8654084  -4.4890073
H    0.3037656  -1.0870193  -4.9536107
H    1.5421985  -0.2644933  -4.3323334
52
   Energy =    -985.1920018      kJ/mol
O   -1.4389265   1.4423394  -1.7218303
H   -1.1742274   0.5230986  -1.7497960
H   -1.1327905   1.8052282  -2.5527598
O   -3.8827763  -2.3638632  -2.3059680
H   -4.4429406  -2.7690924  -2.9676753
H   -3.8445141  -3.0067603  -1.5981046
O   -0.9024675   2.3119955   1.0053572
H   -1.0975129   2.1260752   0.0870750
H   -0.6794531   3.2425444   1.0193017
O    0.6303974   0.0280572   2.0728218
H    0.3552752   0.8343251   1.6368273
H    1.0020980  -0.5081243   1.3726795
O   -1.1340266  -1.4604752  -1.4248298
H   -1.7924806  -1.9066824  -1.9569846
H   -1.5304051  -1.3977816  -0.5560347
O   -3.3853750  -4.0420127   0.0060214
H   -3.6258881  -4.9680691  -0.0145741
H   -2.5206964  -4.0280794   0.4158849
O   -0.7793214  -4.0542173   1.2913176
H   -0.6782005  -3.9903042   2.2408127
H   -0.0943009  -3.4865727   0.9386452
O   -4.1960484   0.3618010  -1.2801805
H   -4.1350223  -0.5082789  -1.6739926
H   -3.3523524   0.7710509  -1.4713422
O   -3.3443017   1.6264976   2.5545331
H   -3.0354129   1.2436966   3.3754487
H   -2.5447147   1.8464874   2.0769178
O   -2.3904067   0.3428925   4.9972788
H   -2.6165498   0.6788401   5.8643716
H   -1.4722496   0.0837529   5.0726818
O    1.2639988  -2.0719072   0.1188571
H    2.0496815  -2.4053142  -0.3140330
H    0.6414042  -1.9266670  -0.5932753
O    0.3041961  -0.8208254   4.7807089
H    1.0688444  -0.5811893   5.3039095
H    0.5098304  -0.5096669   3.8993768
O   -5.0141616  -2.2329164   1.6809802
H   -4.5790772  -2.8358508   1.0784663
H   -4.5522082  -2.3487431   2.5110613
O   -0.5819363  -3.5928514   4.2232911
H   -0.2867576  -4.2535181   4.8495821
H   -0.1402452  -2.7891397   4.4968012
O   -2.0443901  -1.0121167   1.2757271
H   -2.3923951  -1.5432723   1.9917003
H   -1.2126745  -0.6759895   1.6090722
O   -3.1694305  -2.2604907   3.8281098
H   -2.4225775  -2.8123031   4.0595508
H   -3.0321846  -1.4521600   4.3216847
O   -4.7753865   0.1783751   1.1135898
H   -4.8225335  -0.7594254   1.3790951
H   -4.1740659   0.6814956   1.6945107
H   -4.5207128   0.2690042   0.1759794
52
   Energy =    -985.1558085      kJ/mol
O    1.2310472   2.5378353  -2.5675057
H    1.3935422   3.4721608  -2.6958897
H    0.4879410   2.5043783  -1.9654052
O    3.2083427  -3.6388147  -0.4913753
H    3.1422155  -3.0212480  -1.2194480
H    4.0931946  -3.9967585  -0.5604015
O    0.5576356  -4.8513038  -0.8457213
H    1.4690777  -4.5779387  -0.7437606
H    0.5981491  -5.8060660  -0.8970936
O   -0.8597766  -1.2152969  -4.4062998
H   -0.0916573  -0.6746155  -4.5893505
H   -1.2649129  -1.3536272  -5.2622090
O   -2.0915551  -0.0437446  -2.0241357
H   -1.8155467  -0.3654222  -2.8821533
H   -2.6494872  -0.7388636  -1.6757499
O    0.3335442   1.3254524   1.7472210
H   -0.0045684   0.4840859   2.0532170
H   -0.1806449   1.5197150   0.9638163
O   -3.3259711  -2.5467003  -0.9233891
H   -4.2004850  -2.9297088  -0.9895804
H   -2.8127743  -3.0047817  -1.5887023
O   -1.0286847   2.2183475  -0.7039148
H   -1.6833385   2.8995278  -0.5513601
H   -1.5094918   1.5184922  -1.1453652
O    2.7772979  -1.8570322   1.8098761
H    1.8912131  -1.9669921   2.1542797
H    2.8402341  -2.4974330   1.1015139
O   -1.3520088  -3.5835519  -2.7123351
H   -0.5948503  -3.9483784  -2.2546627
H   -0.9858892  -2.9023777  -3.2760810
O    0.3472191  -1.0338474  -0.6298972
H   -0.0162287  -1.7476033  -0.1061515
H   -0.4041674  -0.6774513  -1.1034491
O    1.5635542   0.3674717  -4.5237948
H    1.4361878   1.1503768  -3.9883617
H    2.0446684   0.6774122  -5.2908132
O    0.0437866  -1.4049407   2.8029500
H   -0.4519329  -2.0484983   2.2970378
H   -0.2078170  -1.5691037   3.7115739
O   -1.0556269  -3.1894743   0.9238041
H   -1.8820713  -3.0658436   0.4573748
H   -0.6016527  -3.8721371   0.4301136
O    2.4197291  -1.7046193  -2.4933810
H    1.6530161  -1.5286445  -1.9483717
H    2.2267688  -1.2724123  -3.3251349
O    3.2508668   0.8990971  -1.2179569
H    2.6469015   1.5092433  -1.6408029
H    3.1010780   0.0658081  -1.6641005
O    2.6223558   0.5345581   1.1539460
H    1.7303352   0.8711929   1.3617006
H    2.7099811  -0.4077262   1.3918698
H    2.8492093   0.6862264   0.2170790
52
   Energy =    -985.0069894      kJ/mol
O   -2.0060097   4.1830925  -2.5720288
H   -2.7877238   4.6692792  -2.8335565
H   -2.0418671   4.1681496  -1.6158163
O    0.6467406  -2.0061839  -0.3900129
H    0.4094774  -2.9264711  -0.2776347
H    1.2086983  -1.8103716   0.3594618
O    2.5044653  -0.9513526   1.6182831
H    2.2123529  -0.0740309   1.8649167
H    2.7410441  -1.3669879   2.4472156
O   -1.3175351   1.5811403   1.8942528
H   -0.4063381   1.6446045   2.1798112
H   -1.8172667   1.4923467   2.7055698
O    0.9984245   5.5394821   0.5651065
H    0.9958142   6.4264365   0.9244897
H    1.8540639   5.1855128   0.8068464
O    2.8850648   3.1452934  -3.5005876
H    3.4946427   2.9860135  -2.7802432
H    2.2858406   3.8115111  -3.1645288
O    3.5183366   4.1945989   1.1561217
H    4.2634782   4.6767745   1.5140630
H    3.8711317   3.7426344   0.3898874
O    0.8804232   4.7146988  -2.2298970
H    0.9112916   5.1725154  -1.3900742
H   -0.0496956   4.6864391  -2.4533511
O    2.2256843  -0.7517622  -2.5557580
H    2.9583018  -0.5208227  -1.9849780
H    1.6164165  -1.2205851  -1.9858026
O    1.6380931   1.8030020   2.0314317
H    1.5655391   1.9734347   1.0925282
H    2.2226244   2.4882426   2.3548816
O    1.2804465   2.0932257  -0.8184316
H    0.4768173   1.5753344  -0.8610943
H    1.0526679   2.9238250  -1.2356521
O   -1.5419462   4.0744161   0.2502154
H   -1.5336615   3.2973717   0.8087712
H   -0.7349714   4.5381723   0.4728659
O    4.6657643   2.6753280  -1.1753369
H    5.5865117   2.7707273  -1.4181836
H    4.5654419   1.7444696  -0.9771213
O    4.3425053  -0.1766529  -0.5579292
H    5.0915136  -0.7721849  -0.5713249
H    3.8414021  -0.4392074   0.2139594
O   -1.0773507   0.3150624  -0.7323520
H   -0.6305224  -0.5179392  -0.5830064
H   -1.3198201   0.6171746   0.1427412
O   -0.9893889   1.5608984  -3.3006305
H   -1.1745143   1.0946281  -2.4856631
H   -1.3717738   2.4287542  -3.1723367
O    1.3866349   1.1799324  -3.8409034
H    1.9517383   1.9627132  -3.6991359
H    1.7093389   0.4127699  -3.3314827
H    0.4529094   1.3747882  -3.6350550
52
   Energy =    -984.9541432      kJ/mol
O    1.8149326  -4.1898001  -2.0127354
H    0.9425712  -4.2183211  -2.4051935
H    2.3999936  -4.4925559  -2.7069212
O    2.2362491  -3.3042334   2.4122933
H    3.0206651  -3.3049409   2.9605107
H    1.5091017  -3.2992122   3.0344530
O   -0.9708139  -4.0767314  -2.9441055
H   -1.2706139  -4.1174439  -3.8520228
H   -1.1535037  -3.1777458  -2.6715242
O   -1.2845777  -1.5254492  -1.7327021
H   -0.5865606  -0.8766184  -1.6452841
H   -2.0680690  -1.0791934  -1.4120024
O    2.2977483  -1.8879855  -0.2089336
H    2.1657435  -2.6172647  -0.8143903
H    2.2312719  -2.2830615   0.6601735
O   -0.1360373  -3.2603548   4.1565304
H   -0.6434548  -2.5210636   3.8221245
H   -0.1330606  -3.1390961   5.1058137
O   -1.0641745   1.0885688   1.0900833
H   -0.3485183   0.9576356   0.4683567
H   -0.8690367   1.9276781   1.5068182
O    1.7775448  -5.5179697   0.5714210
H    1.9536169  -4.8063268   1.1865747
H    1.8338668  -5.1081601  -0.2915595
O   -2.0715068  -5.9671916  -1.0015469
H   -1.7519976  -5.3423578  -1.6521988
H   -2.7869305  -5.5092906  -0.5606991
O   -3.4767272  -4.2772007   1.0502314
H   -4.0298971  -3.5276606   1.2694211
H   -2.6192998  -3.8955972   0.8630197
O    0.8262985   0.4114472  -0.9875721
H    1.3659100   0.9839508  -1.5324669
H    1.4164194  -0.2942733  -0.7238159
O   -3.4267595   0.1309607  -0.3320423
H   -3.9171394   0.7919744  -0.8203452
H   -2.7372823   0.6238606   0.1123922
O   -1.5989578  -5.5510798   3.0096174
H   -2.3724758  -5.1449512   2.6190017
H   -1.1337966  -4.8270715   3.4282919
O   -0.7547042  -3.2996498   0.6163618
H   -0.8762590  -2.6697227   1.3264798
H   -0.7923789  -2.7719521  -0.1811135
O   -1.6135560  -1.3309489   2.6930000
H   -2.5583398  -1.4046991   2.5595998
H   -1.3778155  -0.4992003   2.2825466
O   -4.4672598  -1.5792296   1.8170084
H   -5.3120260  -1.3251147   2.1880167
H   -4.3420750  -0.9852681   1.0771505
O   -0.5226663  -6.3665627   0.9104860
H   -1.1026538  -6.1895823   0.1459744
H    0.3718510  -6.0034608   0.7684249
H   -0.9146041  -6.0298790   1.7382628
52
   Energy =    -984.8918060      kJ/mol
O    2.1321029   1.9755716  -0.8392038
H    1.3665487   1.4177526  -0.9756440
H    1.8950395   2.5302862  -0.0962745
O   -2.2841616  -2.7241569  -0.0070064
H   -2.3187383  -1.8386696   0.3543356
H   -3.0763785  -3.1483511   0.3220875
O    0.5133894  -3.4693125   0.4015201
H   -0.4343063  -3.3625031   0.3220473
H    0.6263825  -4.3523325   0.7527460
O   -0.0856262   1.1041835   2.6861499
H   -0.1544706   1.0018173   3.6351667
H    0.5169076   0.4124265   2.4136127
O   -0.9143969   3.8628443  -1.1144017
H   -0.3624021   3.8374245  -0.3330523
H   -0.3036861   3.7525998  -1.8429137
O   -0.5021667   1.1416596  -4.5346221
H    0.0942182   1.7775054  -4.1398103
H   -0.0412460   0.3058171  -4.4655514
O    3.7133430  -0.4705944  -0.4289039
H    3.4200252   0.4243291  -0.5989859
H    4.6665171  -0.4041850  -0.3750518
O    1.0915585   3.2285500  -3.3126450
H    1.6570106   2.8943635  -2.6166317
H    1.6341729   3.8654862  -3.7771158
O   -2.3886492  -1.9098116  -2.8360469
H   -1.5278014  -2.0548242  -3.2281741
H   -2.3040105  -2.2420739  -1.9425765
O    1.5551126  -0.9491724   1.6059262
H    1.2270061  -1.8031476   1.3249926
H    2.3312007  -0.8011766   1.0658930
O   -0.1289153   0.1674788  -1.4050517
H    0.4121289  -0.6174081  -1.4891651
H   -0.6496244   0.0161906  -0.6164929
O    0.7696168   3.5287440   1.2853664
H    0.4812470   2.8216765   1.8622110
H    1.0041670   4.2417452   1.8790555
O    0.2060195  -1.6974976  -4.2185878
H    0.8395246  -1.8931889  -3.5284954
H    0.4818424  -2.2392344  -4.9577050
O    1.7233692  -2.0845075  -1.8566754
H    1.4243100  -2.6758236  -1.1661972
H    2.4947746  -1.6553125  -1.4871127
O   -2.0797288  -0.0037284   0.8214928
H   -2.4814467   0.7155453   0.3345438
H   -1.5527501   0.4271730   1.4941508
O   -2.9896531   1.9815410  -1.1876759
H   -3.8139460   2.4675531  -1.2012708
H   -2.3133099   2.6577631  -1.1539902
O   -2.5127751   0.5483382  -3.2088767
H   -2.6599998   1.0930795  -2.4127816
H   -1.7113257   0.8308443  -3.6885169
H   -2.4769336  -0.4012337  -2.9870337
52
   Energy =    -984.6865195      kJ/mol
O    2.4165290  -4.6937810  -2.0997625
H    2.5316117  -3.7802030  -2.3604967
H    3.0111074  -5.1821021  -2.6688586
O    2.6075868  -2.9868597   2.5195118
H    1.7414083  -3.0099586   2.9257784
H    3.2183401  -3.0098272   3.2559248
O    2.6868722  -1.8741975  -2.5826607
H    3.2397295  -1.4540029  -3.2411715
H    1.8289323  -1.4649456  -2.6935807
O    0.1216249  -0.6124094  -2.5534032
H    0.1600143  -0.0091210  -1.8114999
H   -0.8128327  -0.7078751  -2.7365055
O    2.2283056  -1.1453264   0.2625404
H    2.6095824  -1.6936662   0.9479620
H    2.6632506  -1.4293715  -0.5411962
O   -0.1352998  -3.0536243   3.6516949
H   -0.3232751  -2.9364255   4.5827056
H   -0.7945292  -2.5224804   3.2054281
O   -2.4896954   0.4229444   0.1713871
H   -1.5775278   0.7116712   0.1504469
H   -2.9711238   1.1747072   0.5162502
O    2.6125662  -5.3017640   0.7415037
H    2.7042035  -4.9712550  -0.1519265
H    2.6438719  -4.5188668   1.2909973
O   -0.2924893  -5.8048838  -1.8983464
H    0.5226718  -5.3703341  -2.1484068
H   -0.9633310  -5.1290748  -1.9937656
O   -2.2041553  -3.5710125  -1.6383748
H   -2.5153787  -2.7599274  -2.0397875
H   -1.4463758  -3.3053142  -1.1177733
O    0.3291914   0.9936848  -0.0324382
H    1.0113558   0.3631911   0.1977372
H    0.7698162   1.8428761  -0.0084552
O   -2.8987159  -0.8468256  -2.4776787
H   -2.9514913  -0.3463002  -1.6637129
H   -3.5775711  -0.4684359  -3.0360945
O   -1.2870992  -5.4448791   2.2504554
H   -0.9311603  -4.7143598   2.7559259
H   -2.0846140  -5.0954211   1.8533401
O   -0.0071814  -3.1293889   0.1934441
H   -0.6309046  -2.7370665   0.8041025
H    0.6905856  -2.4793849   0.1130252
O   -2.1141417  -1.9527363   1.8930056
H   -2.3186918  -1.1608845   1.3960336
H   -2.7630306  -2.5929024   1.6014891
O   -3.5676926  -4.2810225   0.8576632
H   -3.2606419  -4.1656755  -0.0413730
H   -4.4182285  -4.7102666   0.7671676
O    0.2967725  -6.2009379   0.4967568
H   -0.0064164  -6.0307944  -0.4150071
H    1.1909025  -5.8398632   0.6462295
H   -0.3388960  -5.8561208   1.1518997
52
   Energy =    -984.6333426      kJ/mol
O   -2.7928712  -3.9879038  -1.4305086
H   -2.0616400  -3.5069444  -1.0434295
H   -2.5808585  -4.0369950  -2.3624378
O    2.9688510  -3.0564766   1.1473598
H    3.8955844  -2.9703787   1.3700786
H    2.7278534  -3.9290352   1.4578640
O    0.4455187  -6.1014216  -0.4714534
H    0.4789010  -5.7461179  -1.3594264
H   -0.4887361  -6.1880120  -0.2829822
O    0.8218950  -4.8196706  -3.0789512
H    0.0697665  -4.4398873  -3.5327338
H    1.2567261  -5.3550336  -3.7423966
O   -1.9316755  -0.9338759  -3.0509574
H   -1.1498327  -0.6243483  -2.5940486
H   -2.6197895  -0.9180962  -2.3860503
O   -2.4304861  -0.0825252   1.1080036
H   -2.2806446  -0.7131614   1.8120610
H   -2.9838127  -0.5492428   0.4820198
O   -2.3494991  -6.0814337   0.5612430
H   -3.0001355  -6.7769442   0.6549910
H   -2.7183546  -5.4957569  -0.0996499
O   -4.0470788  -1.3260837  -0.9377114
H   -3.8850439  -2.2595412  -1.0728152
H   -4.9857250  -1.2210508  -1.0918627
O    1.3248703  -0.8754159   2.2044748
H    1.8404117  -1.6239576   1.9048855
H    0.6059862  -1.2636379   2.7028126
O    1.8839080  -5.6061113   1.9185438
H    1.5056749  -5.9078112   1.0928512
H    2.2594895  -6.3935339   2.3119333
O   -0.6338691  -2.5722441  -0.0275952
H   -0.5814924  -3.1530552   0.7311976
H    0.2005513  -2.6935316  -0.4802354
O   -1.5659687  -3.5817391  -4.1749658
H   -1.9310940  -3.6285044  -5.0583388
H   -1.6582671  -2.6623371  -3.9259031
O   -1.2928974  -1.7165694   3.2698556
H   -1.2398069  -2.6545291   3.0874709
H   -1.5795975  -1.6655823   4.1814776
O   -0.7980676  -4.3402716   2.3337090
H   -1.3822707  -4.9600809   1.8973670
H    0.0476448  -4.7872906   2.3619201
O    1.8953721  -2.6059926  -1.5357319
H    1.7282612  -3.4096039  -2.0278032
H    2.3955002  -2.8924482  -0.7717513
O    0.6747275  -0.1030572  -1.8241618
H    1.2108335   0.5132342  -2.3227864
H    1.1792088  -0.9162865  -1.8270097
O   -0.0551303   0.3437778   0.5335027
H    0.2013696   0.1542918  -0.3887166
H   -1.0009143   0.1566319   0.6840174
H    0.5074423  -0.1428556   1.1650766
52
   Energy =    -984.5705926      kJ/mol
O    3.3336408   1.0557484  -1.7823533
H    2.6347361   1.3589704  -2.3615250
H    4.1410275   1.2599068  -2.2538375
O    1.4689372   3.3847553   1.7029601
H    0.7449812   3.1934063   2.2988834
H    1.9171337   4.1302238   2.1020187
O    1.8765979  -1.5487438  -1.3794017
H    1.2272190  -1.0597937  -0.8743413
H    2.5533956  -0.9046912  -1.5867478
O   -0.4608124  -0.8076646  -3.2483348
H    0.2912395  -1.2661554  -2.8740951
H   -1.2142999  -1.1529334  -2.7699026
O   -0.1919640   2.6242852  -0.5963451
H    0.4924986   3.0138404  -0.0526457
H    0.2204652   2.5046389  -1.4515867
O   -0.9689841   2.5819573   3.1587177
H   -1.3489684   3.0499113   3.9020092
H   -1.6241471   2.6608414   2.4656159
O   -2.6951319   2.5830897   0.8050062
H   -3.3404448   3.2119820   0.4826443
H   -1.9516943   2.6761197   0.2096095
O    2.8211243   0.9016529   1.0686335
H    3.0301122   0.9591788   0.1365037
H    2.4442119   1.7548384   1.2827893
O    1.3182697  -3.0713913   1.0953495
H    0.3920008  -3.2791905   0.9741197
H    1.6286946  -2.8408788   0.2199344
O   -1.5322831  -3.6535574   0.7022513
H   -1.8745464  -3.2498084  -0.0950528
H   -1.7120809  -4.5872869   0.5942082
O    0.8735405   1.7642711  -3.1692958
H    0.3735704   0.9531174  -3.2582385
H    0.7622080   2.2077719  -4.0099879
O   -2.6444144  -2.1017253  -1.5797785
H   -3.4128181  -2.3358535  -2.0999621
H   -2.9666890  -1.4521231  -0.9552728
O   -0.2194607  -0.2004701   3.6273016
H   -0.9779112  -0.7505460   3.4323126
H   -0.5217718   0.6921726   3.4610239
O   -0.1284573  -0.2040953   0.2548281
H   -1.0651903  -0.3737794   0.3527568
H   -0.0776299   0.7143802  -0.0091237
O   -3.1214682  -0.3294020   0.5987759
H   -3.1298344   0.6130910   0.7645714
H   -3.0865506  -0.7255207   1.4692481
O   -2.4166308  -1.9765418   2.9331296
H   -2.1299875  -2.6387857   2.3045439
H   -2.8692569  -2.4730602   3.6146355
O    1.7532817  -0.9417233   2.3247364
H    0.9580084  -0.6319430   2.7977715
H    1.5641954  -1.7422496   1.7997700
H    2.1331577  -0.2350655   1.7692955
52
   Energy =    -984.4944107      kJ/mol
O    0.5392196   0.8486092  -0.7074554
H    0.3090792  -0.0795680  -0.7445196
H    1.3813024   0.9048882  -1.1586543
O    1.0688674  -5.3839701  -0.9757524
H    1.3538546  -6.2961313  -0.9248083
H    1.2427388  -5.1288450  -1.8815842
O    1.5013783  -4.2764647  -3.6060960
H    1.7533417  -3.3533659  -3.6220432
H    1.9301876  -4.6551774  -4.3732664
O    3.2702963   0.4107015  -1.8101863
H    4.0002312   0.9346264  -2.1396539
H    3.6033196   0.0155886  -1.0046848
O    1.5438539   0.7353494   2.0644932
H    1.4907591   1.5464468   2.5696202
H    1.1408127   0.9500159   1.2234656
O   -3.4112057  -1.3123565  -0.1241512
H   -3.5743761  -2.0121578  -0.7562151
H   -2.9894215  -0.6216740  -0.6349419
O   -0.9486001  -0.4070582  -4.0272860
H   -1.4163924   0.0761472  -3.3464525
H   -1.1764928   0.0433431  -4.8403388
O   -2.2367559   0.9221073  -1.6991118
H   -2.7259516   1.7413770  -1.6260648
H   -1.3929660   1.1094173  -1.2882773
O   -1.5606720  -4.8525731   0.2809887
H   -2.1671418  -4.7271944  -0.4486179
H   -0.7174671  -5.0288142  -0.1358994
O    1.7866129  -1.4404145  -3.5691761
H    0.9631910  -0.9713311  -3.7025492
H    2.3177818  -0.8462299  -3.0394068
O   -0.3193382  -1.8956691  -0.8166855
H   -0.5394523  -2.3740656  -1.6157711
H    0.4171643  -2.3792405  -0.4430895
O    3.7482693  -0.8428698   0.8073469
H    4.5554986  -0.8608263   1.3210682
H    3.1395296  -0.3268354   1.3355475
O   -3.4837853  -3.8069777  -1.6881813
H   -2.8414843  -3.6553621  -2.3812277
H   -4.2126956  -4.2437317  -2.1283938
O   -1.2654095  -3.2112599  -3.3359963
H   -0.4503721  -3.6435868  -3.5902771
H   -1.2095286  -2.3421589  -3.7327230
O    1.8322983  -3.1330941   0.6929795
H    2.6616847  -2.6793276   0.5444358
H    1.9077531  -3.9419572   0.1871155
O    0.0534162  -1.8053913   2.4804783
H    0.7170778  -2.2989933   1.9990621
H    0.3806245  -0.9060818   2.4858074
O   -2.0208136  -2.6898366   1.4449153
H   -1.8105933  -3.5361007   1.0069312
H   -1.2183766  -2.2694185   1.8075845
H   -2.4953353  -2.0868998   0.8420206
52
   Energy =    -984.3588714      kJ/mol
O   -2.5575142  -3.1652177   1.4160345
H   -1.8495351  -3.6753971   1.0231810
H   -3.1901736  -3.0481688   0.7075904
O    1.5340605   0.8200611  -1.5356974
H    1.9058122  -0.0395524  -1.7324626
H    2.0262451   1.4263089  -2.0889327
O   -0.0895167  -3.3622456  -2.5895771
H   -0.1560426  -4.0741403  -3.2256837
H   -0.9073320  -2.8751963  -2.6886345
O   -2.5276368  -1.7354744  -2.7366295
H   -3.0011459  -1.6174472  -3.5598609
H   -3.2140345  -1.8507296  -2.0797994
O   -4.6547536  -0.0667421   1.6285556
H   -4.2022208  -0.4738770   2.3670043
H   -5.4400058   0.3218962   2.0135109
O   -0.9670249   0.4277475   4.1344867
H   -1.5805363  -0.2864933   3.9632703
H   -0.1028582   0.0377026   4.0043629
O   -0.1780908  -4.3281563   0.2393864
H    0.5267391  -3.8370752   0.6611748
H   -0.1161755  -4.0897077  -0.6853622
O   -3.0943874  -1.5261639   3.6686485
H   -3.4113671  -2.0026197   4.4356981
H   -2.8816727  -2.2094020   3.0332042
O    1.3588624   1.7695371   1.2194327
H    1.7000062   1.1021388   1.8144552
H    1.4537106   1.3849189   0.3482703
O    2.3368344  -1.9318204  -1.8639616
H    3.1139788  -2.3430828  -2.2417989
H    1.6046022  -2.4461553  -2.2032948
O   -0.9084389  -0.7463878   1.0756534
H   -1.4876076  -1.5062507   1.1306370
H   -1.1126848  -0.3502109   0.2287893
O   -4.4705372  -2.0420026  -0.5725073
H   -5.3296188  -2.4390383  -0.7146086
H   -4.6267203  -1.3603143   0.0807607
O    1.8061160  -0.1987940   3.4061709
H    2.5442191  -0.2592208   4.0123093
H    1.9400395  -0.9210534   2.7927730
O    1.7548925  -1.9196958   1.0609665
H    0.8925432  -1.5114339   0.9866207
H    2.0946942  -1.9265397   0.1663498
O   -1.3723344   0.6467469  -1.4624479
H   -1.6593608  -0.0678769  -2.0305852
H   -0.4364552   0.7345554  -1.6420898
O   -2.7888644   1.9817634   0.6410269
H   -2.4181772   1.6109503  -0.1595603
H   -3.4326675   1.3348852   0.9289808
O   -0.8821773   2.0615672   2.2496485
H   -1.6268862   1.9949477   1.6226269
H   -0.9713598   1.4159550   2.9758833
H   -0.0249399   1.9657717   1.7934108
52
   Energy =    -984.1842376      kJ/mol
O    0.1040383   3.3072273  -0.9745896
H    0.6193725   3.8374447  -0.3670113
H   -0.4241381   3.9421366  -1.4580884
O   -3.0526173   0.5688904   3.8417107
H   -2.6144470  -0.1605679   3.4038197
H   -3.4004531   0.1898840   4.6486900
O   -1.7057937  -1.3769251   2.2013015
H   -1.9652638  -1.0971379   1.3236651
H   -1.6928241  -2.3326716   2.1540609
O    1.3041392   2.7301524   3.3158071
H    1.2183474   1.9112961   2.8279901
H    1.9921178   2.5556831   3.9577551
O   -1.2097086   6.1820594   0.6747434
H   -1.8278687   5.9186962   1.3561898
H   -0.3720752   5.8144970   0.9560251
O   -4.4557852   4.0773862  -1.0497628
H   -3.6172117   4.3729584  -1.4037159
H   -4.4608425   3.1327064  -1.2027525
O    0.6009408   0.4885377  -1.1875217
H    1.2493507   0.2289657  -1.8417681
H    0.5438708   1.4401685  -1.2711456
O   -1.9352546   5.2659400  -1.9479934
H   -1.9521694   5.9613006  -2.6052899
H   -1.7492102   5.7182530  -1.1254049
O   -5.1046271   1.6937179   2.0758972
H   -4.4136975   1.2765918   2.5901670
H   -5.0262449   1.3014396   1.2065151
O    0.7250002   0.4210557   1.7943000
H    0.7860824   0.4036373   0.8394090
H    0.0428365  -0.2170499   2.0024469
O   -2.1495968   2.7477821   0.8930344
H   -1.4037470   3.0304217   0.3641921
H   -1.8396992   2.8089583   1.7964016
O    1.3102674   4.7941545   1.2410119
H    1.4003693   4.1681812   1.9592671
H    2.1258319   5.2946463   1.2556304
O   -4.8808801   1.1596765  -0.8168452
H   -5.4961217   0.6688507  -1.3612890
H   -4.0669399   0.6585148  -0.8636378
O   -2.2249906   0.0717167  -0.3191269
H   -2.1871293   0.9181138   0.1258783
H   -1.4087930   0.0258828  -0.8166929
O   -1.5659198   3.0668539   3.7604169
H   -0.6229706   2.9037117   3.7695145
H   -1.9589323   2.2100796   3.9257354
O   -3.0753787   5.2482577   2.8558884
H   -3.3431036   5.8406371   3.5582141
H   -2.5565581   4.5747305   3.2952487
O   -4.7609202   4.0630337   1.4130082
H   -4.0782925   4.5211048   1.9387229
H   -4.5676850   4.1159018   0.4579947
H   -4.8691602   3.1373465   1.7020978
