43
   Energy =    -843.8000068      kJ/mol
O    4.9466132   2.9025379  -2.4652760
H    5.5985764   3.5805593  -2.2889744
H    5.0052661   2.3125910  -1.7140279
O    2.1297644   1.1928690   0.7159316
H    3.0180621   1.0204628   0.4043957
H    1.7181784   0.3298279   0.7560349
O   -1.3039379   1.7106188  -1.3512411
H   -1.5866505   0.8784782  -0.9724707
H   -1.4003729   1.5891064  -2.2955854
O   -2.0476147  -0.9812605  -0.3921990
H   -2.8983717  -1.1720602   0.0023379
H   -2.1071229  -1.3424680  -1.2764157
O    4.0532808  -0.9736917  -2.5194945
H    4.1990518  -0.4662030  -3.3176532
H    3.1151576  -1.1627892  -2.5237608
O    1.4359069   0.9630270  -4.2957592
H    1.3966304   0.2818251  -3.6247356
H    2.3278026   0.9104167  -4.6386958
O    4.7960534   0.7996274  -0.4021505
H    5.5343807   0.4475771   0.0946236
H    4.6133640   0.1333619  -1.0643938
O    2.0566346   3.3421106  -2.6762670
H    1.8618694   2.6223792  -3.2761874
H    3.0092749   3.3278004  -2.5861397
O   -1.7032101  -1.5890360  -3.2146767
H   -1.7425079  -0.7700179  -3.7081504
H   -2.0406790  -2.2495600  -3.8193867
O   -1.4469998   1.1458716  -4.2261015
H   -0.5142440   1.2052855  -4.4317417
H   -1.8717288   1.7056897  -4.8757632
O    4.3476265   1.0594938  -4.6959031
H    4.7051713   1.7164176  -4.0988570
H    4.9439624   1.0660957  -5.4443622
O    1.1055650  -1.1731740  -2.3486234
H    1.0201340  -1.2087007  -1.3961054
H    0.2564398  -1.4686503  -2.6765434
O    0.6720955  -1.2796523   0.5928516
H   -0.2754428  -1.2330211   0.4669628
H    0.8009034  -2.0361579   1.1646549
O    0.7984679   2.7516807  -0.6345682
H    1.3084122   3.0306914  -1.4183382
H   -0.0545385   2.3526731  -0.8902218
H    1.3174439   2.1477934  -0.0705029
43
   Energy =    -842.4236014      kJ/mol
O    3.1770124  -2.2079126   4.3970944
H    3.9617699  -2.3373732   4.9293038
H    3.0321567  -1.2620247   4.4099108
O    1.1074952  -4.3236396   0.4109813
H    0.6461483  -3.9223849  -0.3252286
H    1.7522655  -3.6679025   0.6758047
O   -2.6227575  -3.8420986   1.8404385
H   -2.8671586  -3.6435618   0.9367226
H   -2.8906260  -3.0687878   2.3365112
O   -3.2950970  -2.9294006  -0.8903676
H   -4.0700562  -3.2336474  -1.3623034
H   -3.5173635  -2.0411198  -0.6121481
O    2.1021955   0.4989616   0.9621391
H    1.2458067   0.2541678   0.6121025
H    2.5049230   1.0198724   0.2676510
O   -0.4616708  -0.6770329   3.2653059
H    0.2971714  -0.1628654   3.5403362
H   -0.3857975  -0.7253590   2.3125420
O    2.8833188  -2.3450045   1.4184926
H    2.7239998  -1.4186190   1.2388299
H    3.0885245  -2.3760631   2.3527181
O    0.4280689  -3.2878531   4.2422528
H    1.3643059  -3.1697988   4.4015469
H    0.1162148  -2.4185686   3.9913688
O   -3.4449570  -0.3420112   0.4380962
H   -3.5346163  -0.5227221   1.3735940
H   -3.9696981   0.4453634   0.2947804
O   -3.2721097  -1.3154330   3.1914394
H   -2.3819657  -1.0475985   3.4189470
H   -3.7581349  -1.2546673   4.0135941
O    2.2121854   0.5230399   3.8662595
H    2.4251280   1.3572200   4.2841711
H    2.3261076   0.6878810   2.9304708
O   -0.4695219  -2.9360778  -1.5766334
H   -1.4165836  -3.0593407  -1.5155469
H   -0.2794487  -2.9998663  -2.5123975
O   -0.4913676  -0.6387080   0.3293429
H   -1.4180917  -0.4052438   0.2790628
H   -0.3986712  -1.3814028  -0.2670320
O   -0.3640560  -4.6674502   2.3549521
H   -1.2762690  -4.3899646   2.1474556
H    0.2202762  -4.5733267   1.5791414
H   -0.0122236  -4.1818739   3.1247671
43
   Energy =    -842.0410394      kJ/mol
O    1.6130394   1.7923115  -2.0389844
H    2.0358972   2.4572535  -2.5820265
H    1.0550638   2.2900741  -1.4417015
O   -2.0174984  -1.3665549   0.7083326
H   -2.3109471  -0.6743750   0.1161957
H   -2.0131570  -2.1572226   0.1691880
O    1.4582919  -3.4952429   1.8152738
H    1.3562564  -2.8985639   2.5564986
H    0.6869851  -4.0603850   1.8546638
O   -1.1152167  -4.9277685   2.0774076
H   -1.2267805  -5.7571690   2.5416270
H   -1.5432594  -4.2803436   2.6372930
O    0.3539682  -2.9782502  -2.0012458
H   -0.4203956  -3.3878413  -1.6159575
H    0.0525631  -2.1153727  -2.2848805
O    0.2643945   0.1608891   1.7100329
H   -0.4284016  -0.3871111   1.3418203
H    0.4807112  -0.2547995   2.5444556
O   -0.4134815  -0.3241785  -2.6694190
H    0.2894207   0.3243275  -2.6344944
H   -1.1484649   0.0947635  -2.2220509
O    2.5341110  -0.1906961  -0.0683790
H    2.3923278   0.4217550  -0.7899415
H    1.8328403   0.0044924   0.5528876
O   -2.0828719  -2.4785857   3.3853460
H   -2.1963442  -2.0316150   2.5467803
H   -2.8982890  -2.3121734   3.8578427
O    0.6731772  -1.6760860   4.0088003
H   -0.2479077  -1.9268981   4.0762329
H    0.9683780  -1.6019738   4.9161124
O   -0.2477532   2.5686977   0.1332601
H   -0.2658564   3.3868015   0.6294754
H   -0.0451004   1.8976879   0.7848190
O   -1.9377794  -4.0157532  -0.5651029
H   -2.5952763  -4.5676530  -0.9881344
H   -1.7092373  -4.4866349   0.2360777
O   -2.4838643   0.9672845  -0.9553688
H   -3.2481991   1.4449470  -1.2770551
H   -1.9012775   1.6471110  -0.6173157
O    2.1576229  -2.6178277  -0.3678846
H    1.9153160  -2.9966334   0.4981288
H    1.4659517  -2.7873099  -1.0350071
H    2.3543787  -1.6648198  -0.2954371
43
   Energy =    -841.9785969      kJ/mol
O    2.3990617   1.5033754  -2.3625085
H    2.6750994   0.5874319  -2.3890022
H    3.2088714   2.0010063  -2.4739671
O   -2.2702122   1.8550152  -1.3658492
H   -2.8232572   1.1410688  -1.0491898
H   -1.4374654   1.7331917  -0.9102803
O   -3.5168951   0.1764844  -4.8310912
H   -4.1849048  -0.2568523  -4.3002111
H   -3.0659588  -0.5387188  -5.2794126
O   -5.3991883  -1.3502520  -3.1404616
H   -6.3316521  -1.4128157  -3.3464916
H   -5.0375677  -2.1950816  -3.4075661
O    0.5017259  -1.4389061  -0.5544886
H   -0.3316737  -1.7045535  -0.9427252
H    0.3857086  -0.5113518  -0.3494660
O    0.1112864  -1.6869454  -4.1563502
H    0.9739464  -1.8144870  -3.7621396
H   -0.5004475  -1.7646078  -3.4245022
O    0.3739143   1.5323142  -0.2414652
H    1.0789713   1.6573266  -0.8763807
H    0.6750949   1.9885959   0.5439955
O    0.2703505   1.2307893  -4.3955243
H    0.2678091   0.2738701  -4.3832554
H    0.9779210   1.4761834  -3.7997248
O   -3.6784110  -3.5311952  -4.0049682
H   -3.1792103  -3.2499133  -4.7714735
H   -3.7722614  -4.4773082  -4.1141179
O   -2.0815820  -2.1005726  -5.9952017
H   -1.2371970  -1.9971690  -5.5568264
H   -1.8611852  -2.1867912  -6.9224788
O    2.6295747  -1.4189946  -2.4911804
H    3.3453342  -2.0277104  -2.3095087
H    2.0277030  -1.5304384  -1.7555297
O   -1.9345571  -2.0538505  -2.1100025
H   -2.4601034  -2.6725413  -2.6168300
H   -2.5772774  -1.5063887  -1.6593946
O   -3.9858242  -0.3768327  -0.7871190
H   -4.4293868  -0.5509959   0.0428031
H   -4.6282174  -0.6124399  -1.4562016
O   -2.0398363   1.8512933  -3.8131511
H   -2.1544317   1.8803432  -2.8445389
H   -1.1140604   1.6599373  -4.0550343
H   -2.6527893   1.2125803  -4.2236628
43
   Energy =    -841.4800596      kJ/mol
O    0.9701400   3.0436026  -0.0312175
H    0.1345561   3.2583718   0.3829384
H    1.5294058   3.7982273   0.1521252
O   -2.8959687  -0.7502452  -0.6091649
H   -2.5502599  -1.3187467  -1.2970186
H   -2.8152917   0.1340327  -0.9660892
O   -0.3237064  -3.2373403   1.1819920
H   -0.9210139  -3.7281882   0.6179500
H   -0.8577498  -2.9859002   1.9352694
O   -2.4169098  -4.5268022  -0.4504280
H   -2.6120126  -5.4636412  -0.4395201
H   -3.1543310  -4.1231342   0.0068611
O    0.6183248  -1.1843685  -2.1624656
H   -0.1970846  -1.6130901  -2.4216115
H    0.4785565  -0.2599985  -2.3670537
O   -1.7914477   0.2111666   1.9263723
H   -2.1034320  -0.1302928   1.0885642
H   -1.9529874  -0.4974026   2.5490166
O    0.3730413   1.6788833  -2.5483644
H    0.7152642   2.1710748  -1.8023869
H    0.7264330   2.1294367  -3.3151545
O    1.0608445   0.4815858   1.4588629
H    0.1357719   0.4635157   1.7033326
H    1.1704961   1.3126788   0.9972221
O   -4.2307665  -2.7266396   1.0126061
H   -3.9391287  -1.9891726   0.4769373
H   -5.1854231  -2.6596931   1.0131058
O   -2.3069585  -2.4287627   3.2150982
H   -3.0921293  -2.6141264   2.7003183
H   -2.5103669  -2.7593598   4.0898449
O   -1.6470078   3.0514612   1.2249442
H   -2.1679479   3.6618513   1.7463813
H   -1.8104296   2.1965156   1.6227037
O   -1.8347571  -2.6374567  -2.5867784
H   -2.1978281  -2.8857951  -3.4366953
H   -1.9939511  -3.3971585  -2.0269911
O   -2.4227508   1.9571471  -1.4641994
H   -2.2642757   2.4481813  -0.6582080
H   -1.5760207   1.9487925  -1.9101026
O    1.2227595  -1.6262643   0.1768870
H    0.6297770  -2.2908190   0.5755402
H    1.0054560  -1.4752315  -0.7623434
H    1.2105138  -0.7916171   0.6822579
43
   Energy =    -840.8901033      kJ/mol
O   -2.6232425   0.4501240  -2.1624321
H   -3.1087664   0.8459401  -2.8859288
H   -1.8650248   0.0403990  -2.5784641
O    0.7955706  -2.1291464   1.2614971
H    1.6378817  -1.6753411   1.2820875
H    0.9599114  -2.9159182   0.7420421
O    1.2963865  -4.4103374  -0.4754205
H    1.9935520  -4.0208852  -1.0028090
H    1.6499046  -5.2549409  -0.1969943
O   -0.8471853   1.3838145   0.0547334
H    0.0112286   1.2956963  -0.3590442
H   -1.4678283   1.3586517  -0.6732916
O    1.6639199   0.5465024  -1.0596493
H    2.1411912   0.2208142  -0.2967663
H    2.3456876   0.7519251  -1.6990596
O    2.3476683  -1.3372452  -4.4272925
H    2.2658940  -1.6461396  -5.3293726
H    1.4451972  -1.2517614  -4.1205522
O   -2.8879140  -1.9328227  -0.3750032
H   -2.4185022  -2.6022642  -0.8723480
H   -3.0576676  -1.2374223  -1.0101829
O   -0.1236660  -1.0482891  -2.7447268
H    0.4517912  -0.6828673  -2.0730371
H   -0.3592924  -1.9144859  -2.4130123
O    3.1513447  -2.9128916  -1.9928400
H    3.8522473  -2.3658557  -1.6388081
H    2.9332569  -2.5091417  -2.8326465
O    3.8715342   0.6974439  -3.0239345
H    3.4531357   0.1171799  -3.6596134
H    4.1573590   1.4513336  -3.5394981
O   -1.1123319  -3.6741654  -1.8679099
H   -1.4331839  -4.3720294  -2.4387787
H   -0.3676558  -4.0629524  -1.4094850
O    3.1996980  -0.5882958   1.1885270
H    3.9762851  -0.7198370   0.6449640
H    3.5268797  -0.1435944   1.9702200
O    5.1277404  -0.9124078  -0.9338944
H    4.9321881  -0.3005438  -1.6432835
H    6.0767885  -1.0291649  -0.9729662
O   -1.2590244  -0.8220156   1.1463019
H   -1.0803849   0.0659910   0.7833722
H   -1.9218954  -1.2971864   0.6105778
H   -0.4372163  -1.3405930   1.2351531
43
   Energy =    -840.5236658      kJ/mol
O    0.7432067   1.9468463  -0.0759237
H    1.0647764   1.4301049  -0.8144510
H    1.3072011   2.7198471  -0.0607140
O   -1.9864521  -2.4947234  -1.4685422
H   -1.2459999  -3.0737744  -1.6482134
H   -1.8880482  -1.7783633  -2.0954362
O   -0.5888346  -3.8514118   2.2244260
H   -0.7083445  -4.5841808   1.6205897
H   -1.4774588  -3.6020098   2.4774023
O   -1.2832818  -5.9203967   0.2324110
H   -1.3656386  -6.8518837   0.4358823
H   -2.1824449  -5.6262504   0.0880681
O    1.7205777  -2.2865536  -0.6632143
H    1.2840224  -3.0146452  -1.1049761
H    1.5733017  -1.5350616  -1.2371662
O   -2.4737049  -0.9208234   0.9545304
H   -2.9083878  -1.5225713   1.5585184
H   -2.2601217  -1.4589074   0.1924942
O    1.2406137   0.0636298  -2.3111225
H    1.8183530   0.2637755  -3.0473359
H    0.3636792   0.0419813  -2.6937039
O   -0.0099946   0.1158566   2.0533325
H    0.2927461   0.7839099   1.4385934
H   -0.8909323  -0.1054804   1.7519854
O   -3.7606857  -4.3919640  -0.1504828
H   -4.5635699  -4.5873651  -0.6332318
H   -3.3184843  -3.7283296  -0.6795372
O   -3.4527850  -3.2317277   2.5387918
H   -3.8027889  -3.6933470   1.7770463
H   -4.1222398  -3.3413057   3.2138283
O   -2.1465463   1.5039294  -0.7994671
H   -2.4124941   0.8697512  -0.1339289
H   -1.2910496   1.8157955  -0.5049907
O    0.1830613  -4.4447360  -1.7926652
H    0.4754397  -4.9874889  -2.5246388
H   -0.1922176  -5.0658262  -1.1687549
O   -1.5664047  -0.0983265  -3.1085049
H   -2.0525874   0.1815529  -3.8838404
H   -1.8496259   0.5014487  -2.4186450
O    1.0421200  -2.1011442   1.6917462
H    0.4097979  -2.8061811   1.9268577
H    1.3424952  -2.1881131   0.7674104
H    0.6658816  -1.2167560   1.8605298
43
   Energy =    -839.2882243      kJ/mol
O   -0.5283289  -3.1320710   3.2160975
H   -0.8035412  -4.0272220   3.4131104
H   -0.2413070  -3.1649442   2.3037439
O   -1.0042647   2.1289336  -0.6320849
H   -1.6810976   2.7250488  -0.3120924
H   -1.3163311   1.2581767  -0.3866298
O    3.3981162   0.3770603  -0.3572405
H    2.9151154   0.0748452  -1.1261537
H    4.1456249   0.8547145  -0.7163067
O   -1.8291645  -0.4847510   2.8104170
H   -1.6635011  -1.3918461   3.0665136
H   -1.9693639  -0.5245934   1.8645798
O   -1.5754972  -0.6640825  -0.1024168
H   -0.8082210  -1.2030428   0.0890523
H   -1.8676227  -0.9606249  -0.9641457
O    0.2124313  -3.1810723  -2.2307174
H    0.3431740  -3.9661919  -2.7620788
H   -0.5857926  -2.7854024  -2.5801957
O    1.8562866  -1.4508534   3.8199707
H    1.2080273  -2.1546348   3.8025688
H    2.4428320  -1.6472426   3.0897330
O    0.5628584  -2.5991207   0.5868490
H    0.5469450  -2.9468798  -0.3045890
H    1.4839908  -2.3959694   0.7483911
O    1.7129564  -0.5844165  -2.4138361
H    1.3319811  -1.4622600  -2.4238340
H    1.0360481  -0.0250906  -2.7943633
O   -1.9945740  -1.4062482  -2.9362765
H   -2.8071218  -1.5252203  -3.4276653
H   -1.6342919  -0.5827483  -3.2647518
O    3.3126258  -1.9390130   1.3661413
H    3.4895186  -1.1708608   0.8234606
H    4.1180863  -2.4539568   1.3223510
O    1.2680298   1.6038123   1.1904834
H    1.9826909   1.2410488   0.6674983
H    0.6028953   1.8512214   0.5484273
O   -0.5474439   1.0847567  -3.3825881
H   -0.6927805   1.6172582  -2.6008140
H   -0.4575133   1.7205051  -4.0922273
O    0.4332979   0.4943323   3.2027244
H    1.0329651  -0.2271866   3.4710437
H    0.7700353   0.9604894   2.4143773
H   -0.4744700   0.1661574   3.0597405
43
   Energy =    -839.2375840      kJ/mol
O    0.5883461   1.9092232  -0.0457169
H    1.2364009   2.5991218   0.0954080
H    0.9642672   1.3652369  -0.7375359
O   -1.8972156  -2.4664249  -1.4967802
H   -1.7802866  -1.7679526  -2.1404534
H   -1.2044583  -3.0954940  -1.6973059
O   -0.6092361  -4.0392466   2.2344892
H   -0.7429139  -4.7634220   1.6233006
H   -1.4908804  -3.7167996   2.4204530
O   -1.1455850  -6.0983460   0.1879668
H   -2.0235053  -5.7294638   0.0929247
H   -1.2929231  -7.0319162   0.3382642
O    1.7452773  -2.4317838  -0.6560717
H    1.5832381  -1.6612410  -1.2000003
H    1.2989819  -3.1450807  -1.1120094
O   -2.7257124  -0.7658915   0.7236405
H   -2.8534525   0.0821022   0.2988578
H   -2.4374067  -1.3458155   0.0190702
O    1.2353353   0.0004028  -2.2048342
H    1.8351286   0.1916953  -2.9256021
H    0.3667803   0.0115434  -2.6065050
O   -0.1529052  -0.1063567   1.9704418
H    0.1831581   0.6039535   1.4242072
H   -1.0307021  -0.2762988   1.6292035
O   -3.5213614  -4.4866005  -0.0126086
H   -3.1676126  -3.8033609  -0.5817278
H   -3.6763318  -4.0461498   0.8227588
O   -3.2755778  -2.9295012   2.5776882
H   -3.8140108  -2.7568761   3.3497904
H   -3.2189437  -2.0848590   2.1313437
O   -2.2663997   1.7900271  -0.7793958
H   -1.3798754   2.0210154  -0.5026824
H   -2.7554403   2.6109421  -0.7265836
O    0.1743955  -4.5191199  -1.8511934
H    0.4118304  -5.0508132  -2.6106525
H   -0.1819086  -5.1458822  -1.2218545
O   -1.5594187   0.0283388  -3.0093124
H   -2.0215830   0.2009325  -3.8293532
H   -1.9112379   0.6729913  -2.3957184
O    0.9972921  -2.2797289   1.6855270
H    0.3849425  -3.0037425   1.9157829
H    1.3227642  -2.3683931   0.7698894
H    0.5859010  -1.4071995   1.8326169
43
   Energy =    -839.1233236      kJ/mol
O    0.5867521   2.0919726  -0.1445554
H    0.7685888   3.0178473   0.0152652
H   -0.3468594   2.0636270  -0.3529237
O   -2.0507885  -2.4668753  -1.4176138
H   -1.9197071  -1.7538075  -2.0422763
H   -1.3389760  -3.0797597  -1.6007718
O   -0.5529255  -3.8842302   2.1783443
H   -1.4280576  -3.6347575   2.4745847
H   -0.7025861  -4.6115909   1.5746892
O   -1.3464342  -5.9298375   0.2001480
H   -2.2463438  -5.6236246   0.0894791
H   -1.4331854  -6.8621301   0.3980268
O    1.7143153  -2.3405157  -0.7637841
H    1.2254085  -3.0236110  -1.2222622
H    1.5885887  -1.5563980  -1.2978285
O   -2.4759821  -0.9402674   1.0367079
H   -2.2805207  -1.4777983   0.2694357
H   -2.8882656  -1.5444553   1.6538226
O    1.3735919   0.1812281  -2.2083742
H    2.1421284   0.4838842  -2.6916983
H    1.2334900   0.8497527  -1.5380776
O    0.0652406   0.0729981   1.9704439
H    0.3194579   0.7815656   1.3795489
H   -0.8352236  -0.1348787   1.7218422
O   -3.8160539  -4.3652691  -0.0804689
H   -3.3863414  -3.6946703  -0.6110305
H   -4.6377655  -4.5425551  -0.5378649
O   -3.4024930  -3.2738942   2.6253295
H   -3.7837830  -3.7144668   1.8661424
H   -4.0472353  -3.3958382   3.3219559
O   -2.1625573   1.4957334  -0.7377954
H   -2.0783254   1.0190534  -1.5633451
H   -2.4932297   0.8455253  -0.1183307
O    0.0706081  -4.4429616  -1.8505993
H    0.3096859  -4.9704609  -2.6124639
H   -0.2829452  -5.0737966  -1.2237831
O   -1.4121606  -0.1777430  -3.1068639
H   -0.4767967  -0.0161186  -2.9851138
H   -1.5849571   0.0844717  -4.0108750
O    1.0811981  -2.1501712   1.6059665
H    0.4465408  -2.8477536   1.8565150
H    1.3625936  -2.2441554   0.6763595
H    0.7172178  -1.2613019   1.7780580
43
   Energy =    -839.0374491      kJ/mol
O   -2.1327504  -2.4158539  -1.7988426
H   -2.8658627  -2.1935141  -2.3723952
H   -2.2228549  -1.8221338  -1.0537058
O   -0.0299898  -3.6322852   4.3809961
H   -0.4361898  -3.1034125   5.0673973
H    0.1499474  -4.4730528   4.8012148
O    1.9028925   0.0664521   2.4744592
H    2.6406338   0.4750500   2.9268273
H    1.1598698   0.1942086   3.0639053
O   -1.3620398  -4.7065296  -0.0587644
H   -1.7566726  -4.4154234   0.7630466
H   -1.7812837  -4.1682062  -0.7298037
O   -2.1444750  -3.1500973   2.4002982
H   -1.4196257  -3.3117188   3.0038902
H   -1.8681135  -2.3872844   1.8927628
O   -3.1803966   0.5535403   2.7444530
H   -3.7412878   1.3280166   2.7823846
H   -3.6370267  -0.0992192   3.2747786
O    0.8029004  -1.9086500  -1.7699273
H   -0.1150549  -1.9800073  -2.0309206
H    0.8609692  -1.0623374  -1.3269441
O   -1.7813082  -0.8384188   0.6136692
H   -0.9753632  -0.3535753   0.4369475
H   -2.2804236  -0.2685540   1.1984676
O   -0.4847199   0.1344270   3.9761281
H   -1.3173349   0.4020552   3.5875684
H   -0.7328382  -0.4117670   4.7217559
O   -3.9840024  -1.8130495   4.3302488
H   -3.5761386  -2.3915700   3.6861895
H   -4.8451134  -2.1995746   4.4881651
O    0.7377775   0.4767569  -0.1290356
H    1.2323436   0.4402697   0.6894535
H    0.9072569   1.3537708  -0.4725097
O    1.5124647  -2.8010495   2.1103446
H    1.6950761  -1.8703859   2.2382882
H    1.0694154  -3.0710616   2.9144914
O   -1.5408934  -1.7856437   6.0132920
H   -1.6413243  -1.6124144   6.9491106
H   -2.4358974  -1.7992053   5.6747139
O    0.9372888  -3.7243298  -0.0725090
H    0.9532512  -3.0175645  -0.7451261
H    1.1930053  -3.3839626   0.8055257
H    0.0673416  -4.1653046  -0.0421986
43
   Energy =    -838.8441683      kJ/mol
O    2.1472481   1.8552648  -3.1800485
H    2.1665590   2.3853202  -2.3834811
H    2.5080132   1.0097280  -2.9140273
O   -0.8441014   4.0419938  -1.3645445
H   -0.0090035   3.7227036  -1.0231996
H   -1.4917169   3.7536496  -0.7216581
O   -3.5410714   2.1200243  -3.8104333
H   -3.2937248   1.2143740  -3.9960900
H   -4.0568171   2.0674616  -3.0060113
O   -4.9221050   1.6827631  -1.2113855
H   -4.6973598   0.7529173  -1.1844130
H   -5.8772905   1.7001382  -1.1550823
O    1.3335849   0.3454986   0.5901568
H    1.5178144   0.0051485   1.4654126
H    0.3829753   0.2786601   0.5022637
O   -0.6367650   0.9159552  -2.7589979
H   -0.8103210   0.8223273  -1.8225346
H    0.2981134   1.1138653  -2.8108176
O    1.7237964   3.0418778  -0.4733642
H    2.3530951   3.5721286   0.0151728
H    1.6931750   2.2103000  -0.0007205
O    0.3380144   2.8343870  -5.1279506
H    1.0552713   2.5111677  -4.5830441
H    0.7671627   3.3647426  -5.7990735
O   -3.7132516  -0.9646952  -1.3371272
H   -3.3844740  -1.0375835  -2.2329195
H   -4.0510065  -1.8368022  -1.1341438
O   -2.6065237  -0.6958641  -4.0306606
H   -2.3887136  -1.1917651  -4.8196424
H   -1.7796462  -0.2946428  -3.7639281
O    2.6369530  -0.6940575  -1.8671766
H    2.2904477  -0.5322795  -0.9899005
H    3.2996758  -1.3729414  -1.7416122
O   -1.4882199   0.4545514   0.0331910
H   -2.1802294  -0.1223473  -0.2895504
H   -1.9402204   1.2666951   0.2611593
O   -2.9015899   3.0239081   0.4007102
H   -3.2502885   3.5113939   1.1467787
H   -3.6769706   2.7310878  -0.0777167
O   -1.5401387   3.5814122  -3.6855968
H   -2.2935633   2.9626903  -3.7270725
H   -1.2498218   3.7253092  -2.7651646
H   -0.8016295   3.2788796  -4.2470805
43
   Energy =    -838.7134703      kJ/mol
O   -0.0462333   3.2153276   1.7682858
H   -0.7097075   3.6377368   1.2231034
H    0.0072717   3.7651227   2.5497676
O   -2.4223724   1.8278658  -1.7715028
H   -1.4829391   1.7868032  -1.9493520
H   -2.8143694   1.2401034  -2.4170451
O   -1.6603739  -2.3095876  -0.8950753
H   -2.5855309  -2.0760604  -0.8215848
H   -1.4664833  -2.2295589  -1.8288061
O   -1.2176393  -1.8482991  -3.7778673
H   -2.0127613  -1.3215756  -3.8565735
H   -1.3321159  -2.5518757  -4.4164019
O    1.9653367  -0.6357368  -0.3475545
H    2.1203427   0.2928615  -0.1757125
H    1.8728967  -0.6912792  -1.2984600
O   -3.8422928   1.0629902   0.6065807
H   -3.3980914   1.4159083  -0.1641237
H   -4.3620857   1.7943448   0.9394274
O    2.1220358   2.2164004   0.1311215
H    1.4988280   2.6078036   0.7428949
H    2.9136386   2.7461489   0.2237653
O   -1.2300372   0.5382378   1.8665365
H   -0.8103107   1.3978670   1.8933438
H   -2.1103311   0.7116814   1.5335930
O   -3.6917108  -0.3127623  -3.4072355
H   -4.4070408  -0.1163136  -4.0118528
H   -4.1222586  -0.6949193  -2.6427514
O   -4.4431928  -1.4147168  -0.7993426
H   -4.3820347  -0.6554235  -0.2200459
H   -5.1453482  -1.9461013  -0.4245633
O   -2.1804722   4.0950477   0.0501563
H   -2.3125647   4.9605030  -0.3363537
H   -2.2365220   3.4909853  -0.6899912
O    1.3807606  -0.6852491  -3.1933644
H    0.5719502  -1.1117321  -3.4758344
H    1.9949237  -0.8366671  -3.9115061
O    0.3799932   1.9352089  -2.2576304
H    0.9568831   2.1237574  -1.5176988
H    0.7438638   1.1412683  -2.6489204
O   -0.1258459  -1.3436046   0.7558913
H    0.7102994  -1.0706993   0.3333166
H   -0.5492631  -0.5964682   1.2192385
H   -0.7334797  -1.7501979   0.1096338
43
   Energy =    -838.6644116      kJ/mol
O   -0.5038809   3.1874934  -1.7446193
H   -0.4756644   3.8678616  -2.4170434
H    0.3728664   2.8040076  -1.7548241
O   -2.5888242   1.0825816   3.4497478
H   -3.0622681   1.7146639   2.9092164
H   -3.2568318   0.7128721   4.0267504
O    2.0841272   1.9069494  -1.5029199
H    2.6789074   1.6617362  -2.2114100
H    1.8460129   1.0762783  -1.0916556
O   -0.8753804   3.9190796   1.0521719
H   -1.7749864   3.6352787   1.2134707
H   -0.7314648   3.7425978   0.1226593
O   -2.6849820   1.3886750  -1.0353354
H   -3.1084176   0.9711931  -1.7851770
H   -1.9800382   1.9105460  -1.4181618
O    1.3492547  -0.3535473   0.0759663
H    1.9520080  -0.4188314   0.8164240
H    0.4827536  -0.2901494   0.4772240
O    3.3557577  -0.1230427   2.2488504
H    2.8712797  -0.4342076   3.0132513
H    4.1995778  -0.5714677   2.3011362
O    1.5070623  -0.9899548   4.3084868
H    1.6605317  -1.4257941   5.1465456
H    0.9360724  -1.5889957   3.8278917
O   -0.2771656  -2.4480541   2.6466488
H   -0.7049820  -1.8660888   2.0188426
H   -0.2867484  -3.3061299   2.2230152
O   -1.3918444  -0.2364198   1.0829873
H   -1.8199159   0.1891870   0.3403805
H   -1.7779157   0.1802876   1.8531531
O    2.9117897   2.5755063   1.3075793
H    2.7393930   2.4532955   0.3742010
H    3.1604882   1.7062088   1.6211430
O    0.1603162   1.5728055   4.1144337
H   -0.7651747   1.3660004   3.9857892
H    0.5844175   0.7208731   4.2154322
O   -3.6003988   2.8041928   1.3416654
H   -4.4017039   3.3221299   1.2674861
H   -3.5363405   2.3409741   0.5066946
O    0.9385610   3.3172862   2.5870466
H    0.6464296   2.6280283   3.2129607
H    1.7285591   3.0328656   2.0898609
H    0.2162466   3.5789907   1.9854170
43
   Energy =    -838.4736092      kJ/mol
O    1.7687102   3.5764379   2.0010543
H    0.9109399   3.9702901   2.1590471
H    2.3508064   4.0124325   2.6230865
O   -2.4498437   1.9595444   1.8042616
H   -3.1267628   1.4382830   1.3730791
H   -2.0350356   1.3533485   2.4177044
O   -1.0273923  -1.6373180  -0.3887965
H   -1.5244637  -1.7622509   0.4193884
H   -1.6762588  -1.3379063  -1.0253309
O   -3.1013396  -0.6450011  -2.2041803
H   -2.5356577  -0.0508720  -2.6969945
H   -3.4636115  -1.2344605  -2.8653520
O    1.7370671   0.8638640  -2.2869746
H    0.9684578   0.9090378  -2.8553499
H    1.8323668   1.7513690  -1.9418600
O   -0.9999436   0.0206529   3.4987967
H   -1.5133165  -0.7128162   3.1606806
H   -0.9823502  -0.1156125   4.4458836
O    1.6961368   3.4229510  -0.8977319
H    1.9137848   4.2598988  -1.3076086
H    1.8840081   3.5550824   0.0312982
O    1.2946734   0.7249986   1.8815254
H    1.4550208   1.6625654   1.9869224
H    0.5755737   0.5356810   2.4839419
O   -4.2621690   0.0908235   0.3823290
H   -5.1951134   0.2890418   0.3037446
H   -3.9709909  -0.0524880  -0.5179645
O   -2.7458963  -1.7796994   2.0258535
H   -3.4229649  -1.2623935   1.5901655
H   -3.1930544  -2.5820623   2.2943953
O   -0.9367410   4.4125682   2.1157264
H   -1.4505515   5.1775023   2.3740400
H   -1.5743638   3.7004991   2.0683338
O   -1.1508050   1.2325035  -3.3645365
H   -1.1137158   1.6245660  -2.4923194
H   -1.4095494   1.9521212  -3.9399085
O   -0.8305336   1.9476460  -0.6432427
H   -0.1076631   2.5697000  -0.5635035
H   -1.2951031   2.0119398   0.1909592
O    1.1319889  -0.4681264  -0.2571707
H    0.2611239  -0.9015646  -0.3340545
H    1.3238693   0.0831777  -1.0391114
H    1.1985340   0.0501155   0.5669547
43
   Energy =    -838.2760364      kJ/mol
O    4.2704889  -2.7161231  -1.9468011
H    5.1699286  -2.6991931  -2.2732562
H    4.3420477  -2.4411349  -1.0329564
O   -0.2275682  -3.1487212  -3.5900398
H    0.3544924  -2.4486825  -3.2950781
H   -1.0867717  -2.9075052  -3.2444454
O   -1.0953838  -6.4653009  -1.5202635
H   -1.9867211  -6.1170221  -1.5286837
H   -0.8796873  -6.5492381  -0.5916727
O   -3.7862196  -5.2542134  -1.3477347
H   -3.7304353  -5.1890524  -0.3945855
H   -4.5853771  -5.7559658  -1.5072436
O    1.0654601  -2.1993166   0.1276919
H    0.1127147  -2.2560792   0.1977307
H    1.2224389  -1.8984348  -0.7671148
O    1.8478412  -4.7850078   1.1845716
H    1.5694132  -3.9144646   0.9008755
H    2.5623924  -4.6195518   1.7993010
O    1.7832841  -1.3384858  -2.5969775
H    2.6634350  -1.7108638  -2.5467746
H    1.9204288  -0.4381788  -2.8910692
O    2.6770350  -5.1593748  -1.6332148
H    3.2500262  -4.4119460  -1.8031632
H    2.4903035  -5.1099017  -0.6959128
O   -2.9410153  -5.0199727   1.4142524
H   -2.1478805  -5.5347859   1.5617509
H   -3.3660049  -4.9838462   2.2709495
O   -0.4528959  -6.5329857   1.3268010
H    0.3421868  -6.0014978   1.3616624
H   -0.2095997  -7.3561521   1.7499502
O    3.8732196  -2.0544857   0.8410933
H    2.9335404  -1.8965491   0.7521530
H    4.1816290  -1.3504081   1.4111894
O   -2.8707409  -2.7339915  -2.5053804
H   -3.2954061  -3.5601946  -2.2753824
H   -3.5682523  -2.2059039  -2.8932626
O   -1.7751162  -2.5263671   0.2726209
H   -2.1628045  -3.2845083   0.7093943
H   -2.1820925  -2.5147438  -0.5934544
O    0.5925948  -5.3623660  -2.9170802
H   -0.0792606  -5.8250045  -2.3815789
H    0.2719404  -4.4887655  -3.2106589
H    1.4383443  -5.2863692  -2.4363330
43
   Energy =    -838.2226356      kJ/mol
O   -3.0335960  -2.6329118  -2.2698568
H   -2.5502540  -2.1128702  -2.9115642
H   -3.8335069  -2.8933746  -2.7260946
O    1.6124038   0.1073956  -0.0250949
H    0.9165458  -0.2231531   0.5426819
H    2.3197910   0.3426949   0.5749791
O   -1.2251795  -0.8320804  -3.6203941
H   -0.9964793  -0.9578561  -4.5411155
H   -0.4310589  -1.0689410  -3.1417284
O   -2.7161329  -0.1398807  -0.6939664
H   -2.9323068  -0.9404069  -1.1717507
H   -2.0990822  -0.4226982  -0.0193451
O   -0.8219864  -3.5512020  -0.6054547
H   -0.7885478  -4.4948412  -0.4496400
H   -1.5997241  -3.4254637  -1.1487457
O   -0.2567978  -1.3455248  -6.4124787
H   -0.4703177  -2.0484968  -7.0257412
H    0.5931803  -1.5940158  -6.0496556
O   -0.7413957   1.4838658  -6.4583614
H   -0.6046642   1.9286294  -7.2946275
H   -0.6158149   0.5561701  -6.6570105
O    1.6637148   1.2509427  -4.5998214
H    1.8987997   0.3340885  -4.7411182
H    0.9517401   1.4137980  -5.2182238
O    2.1292343  -1.6903352  -4.8269337
H    1.9191004  -1.8708400  -3.9109026
H    3.0128270  -2.0390167  -4.9432799
O    1.1047956  -1.8904066  -2.1359720
H    1.3766292  -1.2650180  -1.4645206
H    0.5875528  -2.5412317  -1.6619068
O   -2.7957525   1.8091190  -4.4460625
H   -3.3485811   2.5433041  -4.7129033
H   -2.1439222   1.7343872  -5.1427573
O    0.5339572   1.8722621  -2.0512342
H    0.9730406   1.3426789  -1.3859533
H    0.9746448   1.6430546  -2.8692254
O   -0.6828284  -1.2484219   1.1750675
H   -0.7068279  -2.1138788   0.7673181
H   -0.8944699  -1.4106181   2.0941712
O   -1.9072043   1.7138247  -2.1247575
H   -2.2509014   1.7112118  -3.0380215
H   -2.2336254   0.9445527  -1.6209168
H   -0.9324615   1.7576663  -2.1129221
43
   Energy =    -837.7750038      kJ/mol
O    1.6646388   3.3017303   2.3850871
H    0.7563269   3.4164973   2.6637433
H    2.1816125   3.7107060   3.0788654
O   -1.1967433   1.7993091   0.3689232
H   -2.1010355   1.5637345   0.1624975
H   -1.2481579   2.2168832   1.2284810
O   -1.2319047  -1.5074332  -0.4925167
H   -1.8715405  -1.4060695   0.2120702
H   -1.6501159  -1.1081176  -1.2550767
O   -2.4885948  -0.1179364  -2.7325557
H   -1.8709245   0.5151403  -3.0979985
H   -2.7870678  -0.6247288  -3.4874906
O    1.6153169   1.2136021  -1.7236678
H    0.9503068   1.4118659  -2.3826855
H    1.8385377   2.0637658  -1.3451901
O   -1.4097381   0.1823989   3.6428952
H   -1.4649116  -0.3383837   4.4438900
H   -2.0182021  -0.2423307   3.0385545
O    2.2325447   3.7651097  -0.4611235
H    2.1201821   3.6579672   0.4831998
H    3.0866951   4.1864847  -0.5545122
O    1.1972348   0.3661230   2.3020445
H    0.3733463   0.2864197   2.7823635
H    1.4192852   1.2952207   2.3596855
O   -3.8953260   0.9218145  -0.4336283
H   -3.5790653   0.6469342  -1.2940185
H   -4.6099452   1.5292556  -0.6238545
O   -3.2332666  -0.9577039   1.6573432
H   -3.9178795  -1.5986759   1.8478985
H   -3.6468168  -0.3362865   1.0584542
O   -1.1454823   3.0071582   3.0727192
H   -1.7793958   3.6091734   3.4620554
H   -1.3522260   2.1573300   3.4611779
O   -0.5971171   1.8851516  -3.6260964
H   -0.4534404   2.2181051  -4.5117319
H   -0.6781816   2.6704003  -3.0851119
O   -0.6105904   3.9316278  -1.5865279
H    0.2617343   4.2475654  -1.3518273
H   -0.8202394   3.2845660  -0.9133194
O    0.9569205  -0.4417274  -0.0284883
H    1.0190130  -0.0886806   0.8790844
H    0.0739654  -0.8189426  -0.2025130
H    1.1889175   0.2373637  -0.6896979
43
   Energy =    -837.4728024      kJ/mol
O    4.1421095  -1.8548216  -1.2862749
H    4.1442903  -2.8110155  -1.2470368
H    4.4543076  -1.5789388  -0.4247227
O    1.8392097  -3.7144922   3.3938010
H    0.9851448  -4.1417028   3.4563747
H    1.7362163  -2.8998367   3.8853089
O   -1.3521440  -1.3470767   1.2213134
H   -1.4344482  -1.4197482   2.1719953
H   -1.4189966  -2.2479731   0.9054532
O   -1.4290065  -1.8798942   4.1475922
H   -1.4133182  -2.8291380   4.0270049
H   -2.2244226  -1.7157719   4.6537823
O    4.9270312  -1.5390293   1.6253084
H    5.8028457  -1.2294108   1.8553880
H    4.9179422  -2.4563893   1.8977408
O    1.4179217  -3.0955212   0.5278624
H    2.1429440  -3.5288702   0.0779706
H    1.6040501  -3.2208002   1.4581917
O    2.4400773  -0.1781686   2.1360720
H    3.2732798  -0.6334067   2.0161422
H    2.1462562  -0.4418821   3.0078378
O    1.5033424  -0.9056013  -1.8129882
H    1.5461255  -0.3142559  -2.5642082
H    2.3997170  -1.2236193  -1.7070244
O   -0.9813631  -4.6394662   3.3239867
H   -1.1446107  -4.6539937   2.3811238
H   -1.3365371  -5.4694677   3.6414771
O   -1.2372868  -4.2101978   0.4493845
H   -1.5559260  -4.5744682  -0.3762228
H   -0.3286817  -3.9690822   0.2700769
O    3.7393903  -4.6791844  -0.5199824
H    4.0959574  -4.7842008   0.3618808
H    3.9477725  -5.5018853  -0.9622394
O    1.3337319  -1.0940003   4.6472995
H    1.4892923  -0.6767648   5.4943926
H    0.3829501  -1.1918213   4.5993798
O    4.4366397  -4.3542421   2.3144403
H    4.9524150  -4.9245760   2.8841300
H    3.6028774  -4.2488867   2.7722524
O    0.6856563  -0.1882374   0.4157977
H    1.3968911  -0.2212234   1.0830626
H    1.0038250  -0.4880283  -0.4566012
H   -0.0943148  -0.6991971   0.7034623
43
   Energy =    -837.4672243      kJ/mol
O   -3.2441237  -2.0112297   1.6015145
H   -3.8753416  -1.5821690   1.0241738
H   -2.4172548  -1.5613701   1.4289882
O    1.7234867  -1.5924222   6.2037723
H    2.3724663  -0.9355508   5.9523827
H    1.7753635  -1.6273021   7.1587296
O    2.6795892  -3.9065532   2.3566739
H    3.3060062  -4.6007230   2.1527594
H    2.0447476  -3.9389473   1.6412872
O   -2.7180030  -1.9542250   4.5369386
H   -2.0362625  -1.2849997   4.5936716
H   -3.1048375  -1.8293607   3.6705557
O   -0.3364598  -0.3695548   4.4772998
H    0.0413771   0.4891558   4.2883379
H    0.2731774  -0.7682592   5.0979676
O    1.5685897   0.9641763   0.9118700
H    1.9711337   1.3363528   0.1274631
H    2.2155658   0.3400417   1.2400912
O   -1.9156708  -4.6646821   1.8457332
H   -1.1355329  -4.5091101   1.3137243
H   -2.5117365  -3.9538767   1.6105470
O   -0.4870320  -1.0760284   1.5858071
H    0.0666565  -0.3837210   1.2252645
H   -0.3801975  -0.9990482   2.5337057
O    3.1322568  -0.9582097   2.3004781
H    3.3007361  -0.6550995   3.1924367
H    3.0688271  -1.9098909   2.3787777
O    1.1664405   2.0142047   3.6297614
H    0.8869160   2.9276011   3.6882790
H    1.2791694   1.8577030   2.6923977
O    0.4921562  -3.5897366   0.4478392
H    0.2215047  -2.7192658   0.7391802
H    0.5968560  -3.5035461  -0.4995046
O    0.8990187  -3.8330560   4.6345858
H    1.5241464  -3.8975155   3.9128437
H    1.2368075  -3.1241362   5.1815616
O    3.2910351   0.4634832   4.9303910
H    2.7048329   1.1310266   4.5745766
H    4.0838454   0.9434057   5.1690906
O   -1.4920296  -4.1041591   4.2337307
H   -1.9725058  -3.2762270   4.4230892
H   -1.6405608  -4.3981106   3.3151902
H   -0.5399360  -4.0137736   4.4274674
43
   Energy =    -837.3209974      kJ/mol
O    0.6159524   1.4652511  -1.9645068
H    1.2086028   2.1890098  -2.1664724
H   -0.2113729   1.8892616  -1.7373520
O   -3.3501107  -3.7854692  -1.1913662
H   -2.5958020  -4.3169671  -1.4450974
H   -3.1878328  -2.9320518  -1.5928583
O   -0.4547644  -3.5879056   2.0723183
H   -0.7628751  -4.4566321   1.8149601
H   -1.2491070  -3.1161915   2.3220319
O   -1.6658099  -6.1237017   1.1877924
H   -1.6004189  -6.9307848   1.6978828
H   -2.5744021  -5.8438983   1.2974346
O    0.8009415  -3.2599313  -1.7282564
H    0.1926812  -3.9953868  -1.7987968
H    0.4521197  -2.6019917  -2.3293304
O   -2.4059967  -0.2863277   0.5717938
H   -2.6011128  -0.6944120  -0.2715614
H   -2.6998004  -0.9252797   1.2208477
O   -0.1068662  -0.9957083  -3.3238662
H    0.2314546  -0.1788114  -2.9577106
H    0.1253328  -0.9568130  -4.2514555
O    0.4835245  -0.0284850   0.5986975
H    0.6769691   0.4983833  -0.1764414
H   -0.4720883  -0.0384852   0.6492485
O   -4.2333766  -4.6754323   1.3500417
H   -4.0737514  -4.3616517   0.4601469
H   -5.1376029  -4.9884884   1.3351440
O   -3.0459337  -2.3052654   2.5918154
H   -3.5942299  -3.0319478   2.2965947
H   -3.4053581  -2.0654162   3.4457111
O   -1.9712252   2.1990629  -0.9790071
H   -2.3754048   3.0057049  -0.6599166
H   -2.2647533   1.5252505  -0.3660885
O   -0.9828270  -5.5259217  -1.5947752
H   -0.9338435  -6.3069405  -2.1456485
H   -1.1138934  -5.8649527  -0.7094894
O   -2.7998922  -1.1189234  -2.1920466
H   -3.4063052  -0.5629841  -2.6809699
H   -1.9609255  -1.0095994  -2.6392987
O    1.0817818  -2.4186715   0.5653503
H    0.5034001  -2.9017580   1.1852598
H    1.0068442  -2.7747185  -0.3400780
H    0.9007267  -1.4600259   0.5854342
43
   Energy =    -837.2682424      kJ/mol
O    2.1680022   3.3714249  -0.1511664
H    1.8348454   3.0410266   0.6829168
H    2.8595301   3.9860294   0.0935821
O   -4.1794418   1.2229767   0.7540402
H   -4.9989897   1.3551071   0.2778743
H   -4.4461231   1.1277369   1.6681856
O   -0.6741468  -1.8333904   1.5418705
H    0.2451870  -1.5896296   1.4357702
H   -0.6728257  -2.7900590   1.5166772
O   -0.6191065   3.6672396  -1.1762028
H    0.2819997   3.8453259  -0.9076062
H   -1.1184790   3.6751567  -0.3598599
O   -1.9821407   3.1045201   1.2701199
H   -2.7131744   2.5338662   1.0339097
H   -2.1889603   3.4050919   2.1548422
O   -0.2035808   2.0342796   4.7597852
H    0.1426384   2.1184221   5.6479876
H   -0.9746334   2.6010257   4.7484757
O    1.9024315   0.7012441  -1.4518537
H    2.0152153   0.1391788  -0.6855550
H    2.2325787   1.5552177  -1.1733163
O    0.6962971   1.9987681   1.9735417
H   -0.1716222   2.2062778   1.6278439
H    0.5996164   2.0709202   2.9229090
O   -1.9074451  -0.1681891   3.6521738
H   -1.2302141   0.3929210   4.0294864
H   -1.4379374  -0.7277733   3.0338864
O   -2.6790403   3.4758681   4.1508642
H   -3.3683603   2.8123616   4.1296886
H   -3.0953351   4.2413332   4.5466078
O    1.9308115  -0.5392303   1.2695689
H    1.5931248   0.2963221   1.5915490
H    2.7075235  -0.7054636   1.8033630
O   -1.9291280  -0.1036633  -0.4101276
H   -1.5714672  -0.7121997   0.2361027
H   -2.7152825   0.2512922   0.0043828
O   -4.4213076   1.1299804   3.6664145
H   -3.6459275   0.5733210   3.7354601
H   -5.0713196   0.7059627   4.2263651
O   -0.4930428   1.2636503  -1.8261036
H    0.4356035   0.9809832  -1.7265995
H   -1.0916212   0.7095047  -1.2905552
H   -0.6003928   2.2098278  -1.6130079
43
   Energy =    -837.1641543      kJ/mol
O    1.5472526   2.7175099  -1.0082148
H    0.8201928   3.2392431  -1.3473752
H    1.9582830   3.2782719  -0.3506046
O    1.8791960  -1.3152492  -3.4444145
H    2.1108227  -0.3906214  -3.5296419
H    1.4033702  -1.5182666  -4.2495387
O   -1.5554549  -2.9607837  -2.0243288
H   -2.3378372  -2.4460759  -1.8273390
H   -1.6928229  -3.2728806  -2.9185194
O   -2.0042652  -3.6587779  -4.8556736
H   -2.4262208  -4.4482573  -5.1940922
H   -2.6889348  -2.9906945  -4.8829389
O    0.3694372   2.8083871  -4.8808958
H    1.1987197   2.4600833  -4.5540529
H    0.6040059   3.2700120  -5.6857133
O   -2.2280715   1.1619559  -2.0724736
H   -1.9128566   0.8552241  -2.9224186
H   -2.0599000   2.1040326  -2.0802905
O    2.6158212   1.5353338  -3.4613663
H    3.5588122   1.6720962  -3.5503337
H    2.4006915   1.9002176  -2.6032111
O   -0.0319250   0.2856723  -0.3512447
H    0.5889045   1.0118583  -0.4067058
H   -0.7972535   0.5868203  -0.8405640
O   -3.7159739  -1.3613769  -4.5891987
H   -3.9778565  -1.2746709  -3.6728195
H   -3.0639829  -0.6728258  -4.7182580
O   -3.8260496  -1.2028066  -1.5640652
H   -3.4276709  -0.3328994  -1.5438904
H   -4.5008507  -1.1731046  -0.8861179
O   -0.7957439   3.8249088  -2.3797842
H   -1.1691273   4.7054475  -2.4127643
H   -0.4927808   3.6595247  -3.2723719
O    0.2030754  -1.9743808  -5.6827275
H    0.4974160  -2.1880562  -6.5679155
H   -0.4620553  -2.6336480  -5.4857015
O   -1.2747433   0.3684304  -4.7088558
H   -0.7583225   1.1455193  -4.9216788
H   -0.7666009  -0.3612556  -5.0626932
O    0.5445997  -1.8517262  -1.4424479
H   -0.2752308  -2.3292090  -1.6706448
H    1.0890373  -1.6834429  -2.2345679
H    0.3511239  -1.0242093  -0.9628976
43
   Energy =    -836.8897238      kJ/mol
O    0.9817574   2.8505690   0.1530495
H    0.2334062   3.1623036   0.6616193
H    1.6696657   3.4946991   0.3195725
O   -3.7027189  -1.0560821  -1.0190462
H   -3.2122574  -1.4716737  -1.7279767
H   -3.3908319  -0.1513727  -1.0101740
O   -0.7904187  -3.4102903   0.8918328
H   -1.3477237  -3.8796875   0.2714066
H   -1.3952908  -3.0836116   1.5576121
O   -2.7486312  -4.6568594  -0.9286872
H   -2.8763186  -5.6038735  -0.9807605
H   -3.5300001  -4.3340231  -0.4802559
O    0.2709003  -1.2416177  -2.3059376
H   -0.5417522  -1.6424559  -2.6137944
H    0.1286746  -0.3010190  -2.4103268
O   -1.9557230   0.2960119   1.9529975
H   -2.2333344   0.4175047   1.0452406
H   -2.3341787  -0.5449329   2.2087991
O    0.0095830   1.6403190  -2.3169347
H    0.4771252   2.0853525  -1.6103934
H    0.1792466   2.1763250  -3.0913784
O    0.8924039   0.1608593   1.4064927
H   -0.0207045   0.2252906   1.6856574
H    1.0828902   1.0116033   1.0117767
O   -4.7833981  -3.1386314   0.5729244
H   -4.5631160  -2.3723971   0.0435737
H   -5.7399227  -3.1679413   0.5656462
O   -2.8883666  -2.3792398   2.6683721
H   -3.6429669  -2.6489533   2.1452236
H   -3.1058863  -2.6500952   3.5600972
O   -1.4923060   3.2247301   1.6455216
H   -1.8408038   3.8843653   2.2449229
H   -1.6921629   2.3888972   2.0665822
O   -2.1529189  -2.6570066  -2.9740913
H   -2.4296120  -2.9201063  -3.8516280
H   -2.3102680  -3.4295033  -2.4315590
O   -2.4866370   1.5453877  -0.7185456
H   -2.4316536   2.3183848  -0.1570265
H   -1.7208524   1.6086568  -1.2890036
O    0.8800489  -1.8632524  -0.0076343
H    0.2416714  -2.5057120   0.3555535
H    0.6667153  -1.6354678  -0.9321821
H    0.9357960  -1.0647154   0.5504128
43
   Energy =    -836.7980715      kJ/mol
O    0.8609782   1.5218294   2.5093888
H    1.1521006   0.8756595   3.1524778
H    0.4632406   1.0023884   1.8109354
O    3.6239109  -0.9667801   1.9045039
H    3.0128989  -1.2513189   1.2251268
H    3.0914214  -0.9114113   2.6977507
O    0.0094575   2.5158132  -1.5045548
H   -0.1378686   1.7445712  -0.9574422
H   -0.8349229   2.9660732  -1.5163452
O    4.1729797   1.7756194   4.4887924
H    4.7753550   2.1353170   5.1396479
H    4.6960501   1.7068992   3.6903401
O   -0.2756364   0.1518600   0.2050615
H   -1.0883944  -0.3476468   0.2810131
H    0.3835929  -0.4984469  -0.0365352
O    2.0402188   2.3251355  -3.5783657
H    1.7274378   2.0961478  -4.4533422
H    1.2486192   2.3563355  -3.0414784
O    4.1865215   3.9428198  -2.4919540
H    4.4283815   4.7353066  -2.9708273
H    3.5643768   3.4964524  -3.0660128
O    5.8017825   2.0024815  -1.0322728
H    6.6983122   1.9148650  -1.3553969
H    5.4423210   2.7428059  -1.5206972
O    3.4121558   0.3555948  -1.8264286
H    2.9934000   0.9454878  -2.4529437
H    4.2291263   0.7955522  -1.5922324
O    1.9154027  -1.6074681  -0.4368363
H    2.0256433  -2.4689048  -0.8388626
H    2.4547898  -1.0235552  -0.9697140
O    2.2298434   3.9640798  -0.2774295
H    1.4818705   3.5323880  -0.6897764
H    2.8858417   4.0219213  -0.9718155
O    4.8669822   1.5484352   1.6467819
H    4.5279193   0.6536899   1.6289346
H    5.2675672   1.6700857   0.7862099
O    2.1476310  -0.2745155   4.3699401
H    2.8283809   0.3572332   4.6008610
H    1.9430199  -0.7178623   5.1930010
O    2.7918828   2.9105596   1.8689896
H    3.6132569   2.3882333   1.8003936
H    2.5834495   3.3557957   1.0260744
H    2.0458935   2.3598522   2.1729748
43
   Energy =    -836.5264841      kJ/mol
O   -0.5810733   3.0323545  -0.2274095
H   -0.9105209   2.8683658   0.6560062
H   -0.6781038   2.1940800  -0.6787767
O    1.1892636   1.0966819   3.0312442
H    0.3711162   1.5929557   3.0453297
H    1.1142618   0.4900699   3.7676190
O    1.9030699   0.8718551  -3.6252795
H    1.5727876   1.0583469  -4.5039066
H    1.1176987   0.7052557  -3.1044264
O    0.9040514   4.9223310   2.7640725
H    1.7674268   4.5136803   2.7054328
H    1.0777945   5.8028978   3.0961370
O   -0.3642870   0.4625346  -1.7653928
H   -0.9192929  -0.3168424  -1.7456151
H    0.2701085   0.3228291  -1.0626297
O    4.5887590  -0.0946111  -2.9787593
H    3.6894931   0.0737425  -3.2595246
H    4.8611785  -0.8557315  -3.4909454
O    5.8558216   2.2814322  -1.9074776
H    5.6513901   1.4575163  -2.3493165
H    6.5377954   2.6801966  -2.4476164
O    5.5666249   2.1196794   0.9912967
H    6.4068131   2.1698506   1.4467281
H    5.7781964   2.3066225   0.0768892
O    4.3050566  -0.4307510  -0.0390779
H    4.8278196   0.2895880   0.3126063
H    4.4615401  -0.4019270  -0.9827587
O    1.6301810   0.6147546   0.2043085
H    1.4490844   0.6248076   1.1439649
H    2.5059950   0.2356330   0.1331201
O    3.0267001   3.0917283  -2.0964657
H    2.6484416   2.3850408  -2.6193085
H    3.9592668   2.8821099  -2.0492351
O    3.0459838   3.0685139   2.0371333
H    2.5959936   2.3248888   2.4376103
H    3.8989135   2.7208434   1.7773497
O   -1.0942623   2.8718309   2.6588503
H   -0.5648190   3.6603704   2.7760960
H   -1.9132767   3.0630368   3.1154759
O    1.8029122   3.6930700  -0.0588349
H    2.2531897   3.3859082   0.7505398
H    2.2878229   3.4189847  -0.8600368
H    0.8754656   3.3908376  -0.0849854
43
   Energy =    -836.4591232      kJ/mol
O    4.0372149   0.0128996  -3.3089647
H    4.7299151  -0.2815469  -2.7179326
H    4.4779142   0.1436032  -4.1483406
O    2.3862740  -1.1690032   2.1080513
H    2.0454919  -0.6125612   1.4079862
H    1.7457627  -1.0850485   2.8141307
O    2.0550782   2.5292886   2.2134479
H    2.3278104   2.2045862   3.0713737
H    1.1962803   2.1324884   2.0689937
O    2.9248427   1.3687864   4.7623979
H    3.2756384   1.9183987   5.4629119
H    3.6783873   0.8679563   4.4506430
O    5.8068019  -0.9759308  -1.1665891
H    5.1394480  -1.5868520  -0.8547154
H    6.5828651  -1.5186856  -1.3044090
O    1.1209094   0.2540370  -0.1930548
H    0.2815812   0.3890126   0.2464462
H    0.9459121  -0.4301712  -0.8388771
O    5.5780162   1.0584089   0.9280365
H    5.7153807   0.3928440   0.2542371
H    5.4493034   0.5597733   1.7346633
O    2.7165971   2.1006148  -1.7151724
H    3.2112159   1.5481757  -2.3201637
H    2.0521234   1.5182082  -1.3475741
O    0.5666262  -0.3160169   4.3070649
H    1.2655699   0.2140743   4.6895987
H    0.1963456  -0.7951541   5.0481257
O   -0.5551978   1.0885004   2.0104919
H   -1.4084187   1.5105128   2.1093398
H   -0.4317624   0.6036068   2.8262695
O    1.7135020  -1.5780206  -2.3757970
H    2.4132501  -1.1215237  -2.8425031
H    1.2996412  -2.1267668  -3.0417160
O    4.8536550  -0.3972759   3.3746947
H    5.3222334  -1.1441121   3.7468792
H    4.0837416  -0.7818677   2.9561572
O    3.6006754  -2.5647878  -0.2729024
H    3.2094578  -2.2889854   0.5557912
H    2.9283732  -2.3801214  -0.9284627
O    3.7692737   2.6520428   0.4638537
H    3.0909621   2.6266604   1.1648778
H    4.5042097   2.0406257   0.6593631
H    3.3804239   2.4702235  -0.4124585
43
   Energy =    -836.4323919      kJ/mol
O   -4.2368026   2.1010051   0.6263138
H   -5.1230761   2.2863156   0.9362018
H   -3.8267916   1.6213328   1.3457974
O    1.0900642   0.0547186  -0.6047003
H    1.9423855   0.0274098  -1.0390433
H    0.4823017   0.3386691  -1.2872309
O   -2.5165032   0.4443214   2.2386175
H   -1.6853543   0.8508238   1.9940800
H   -2.4976821   0.4170857   3.1950459
O   -1.0588788   1.1742075  -2.2321098
H   -1.0943991   1.3508978  -3.1719875
H   -1.2844688   2.0092416  -1.8226243
O   -1.8701557   3.3776432  -0.5154040
H   -2.7180398   3.1303819  -0.1468859
H   -1.9230479   4.3271903  -0.6222404
O   -2.2653596   0.3989743   5.1539463
H   -2.1608314  -0.5385167   5.3153025
H   -2.7716409   0.7158252   5.9017002
O   -1.7249286  -2.4841047   5.0015791
H   -0.8424766  -2.3628497   4.6516837
H   -1.6228725  -3.1463751   5.6848314
O    0.4794300   1.0736134   4.1560570
H   -0.3820205   1.0744898   4.5728946
H    0.3362591   1.4956693   3.3091673
O   -0.1188291   1.8900424   1.3785645
H   -0.5897750   2.5134317   0.8258919
H    0.3746733   1.3488920   0.7625589
O   -0.0816499  -1.9516622   1.0987281
H    0.3912846  -1.3121772   0.5665222
H    0.2891467  -1.8546802   1.9756292
O   -3.7076652  -2.3820637   2.8944966
H   -4.3495674  -3.0842124   2.9984196
H   -3.1020338  -2.5008936   3.6258935
O    0.8501370  -1.7492786   3.8377613
H    1.7237440  -2.0116940   4.1272439
H    0.8252193  -0.8030248   3.9785953
O   -3.2563252  -0.2837002  -0.8524499
H   -2.5591400   0.1065178  -1.3792459
H   -3.6788319   0.4608986  -0.4247678
O   -2.5002170  -2.0446513   0.7238035
H   -1.5405479  -1.9791182   0.8878961
H   -2.9993707  -2.1074760   1.5599160
H   -2.8177872  -1.3019918   0.1762711
43
   Energy =    -836.3158203      kJ/mol
O   -0.1412943  -0.5131186  -3.8462327
H    0.0962804   0.4000933  -3.6866913
H   -0.5216231  -0.5118575  -4.7244124
O   -0.9290589   2.4660281  -0.6613094
H   -0.4271250   2.8677945   0.0475611
H   -0.3079523   2.3983328  -1.3862199
O   -1.4866502  -0.0913132   2.4055062
H   -1.0936108   0.5773154   2.9661371
H   -0.9494884  -0.8702544   2.5488906
O   -0.0048297   1.8721340   4.0391135
H    0.7241711   1.2738245   4.2017013
H   -0.2982677   2.1348766   4.9113014
O    3.3006815   1.1740826  -1.5444340
H    4.2295954   1.4027941  -1.5701486
H    3.0888853   1.1365195  -0.6119198
O    1.3908745  -1.6347694   0.1657897
H    1.6053579  -0.7469837   0.4515952
H    1.8437461  -1.7329123  -0.6715433
O    0.9081435   2.0880274  -2.8978103
H    1.1025269   2.8032608  -3.5032090
H    1.7564556   1.8565321  -2.5201493
O   -1.1706888  -1.4791645  -1.2950618
H   -0.3327286  -1.6469397  -0.8643352
H   -0.9354200  -1.2344846  -2.1898420
O    2.0571635  -0.1743509   3.8807805
H    2.7748349  -0.4485622   4.4514005
H    1.6187210  -0.9897759   3.6384967
O    0.3976785  -2.3110251   2.7652730
H    0.1811490  -3.2258903   2.9441246
H    0.7216824  -2.3131001   1.8647906
O    2.4477465  -1.5182112  -2.5739649
H    2.8498262  -0.6648358  -2.4129259
H    1.7179948  -1.3316837  -3.1643217
O    2.2339232   1.0013919   1.1632608
H    1.7049264   1.7905521   1.2783250
H    2.3502920   0.6595973   2.0495373
O    0.5458123   3.3948046   1.6278941
H    0.7760237   4.3102090   1.7856552
H    0.2741311   3.0650463   2.4842235
O   -2.0348980   0.3935540   0.0637109
H   -1.6308863   1.2351746  -0.2202518
H   -1.7454093  -0.3472100  -0.5016657
H   -1.8531526   0.2129516   1.0052718
43
   Energy =    -836.3086664      kJ/mol
O    2.1191732   0.2994648  -4.5924965
H    1.9412980  -0.0100981  -5.4804055
H    2.3483260   1.2221699  -4.7018377
O    0.6477168   4.2906956  -3.0284943
H    0.9886192   4.8341842  -2.3183838
H    1.4271278   3.9891570  -3.4948035
O   -1.1871035   2.8942677   0.2297670
H   -0.4292487   2.4496233   0.6089750
H   -1.1480689   3.7812167   0.5870470
O   -0.5621017   5.5542148   1.3851010
H   -0.1305403   5.1187142   2.1199106
H   -1.1835620   6.1558431   1.7945907
O    4.2153641   2.2702852  -2.0863264
H    4.0992860   1.3278364  -1.9672996
H    3.9083024   2.6550661  -1.2656511
O    1.5774674  -0.8259509  -0.3345003
H    2.3646514  -0.9338403  -0.8679350
H    1.4389276  -1.6846528   0.0646101
O    2.9145217   3.1346724  -4.4534965
H    3.4537080   2.9134494  -3.6944248
H    3.5086912   3.5998549  -5.0420703
O    0.0306652   0.3413125  -2.5571928
H    0.6758901   0.2888496  -3.2620217
H    0.4526168  -0.0886260  -1.8135793
O    0.8489412   3.8054541   3.1580016
H    0.7829888   3.5676330   4.0826327
H    1.0102714   2.9762766   2.7082367
O    1.2705643   1.6612978   1.1618040
H    1.4148834   0.8144849   0.7399852
H    1.9536255   2.2273315   0.8027991
O    3.6831927  -0.6771757  -2.3100597
H    4.4374423  -1.2276489  -2.5196736
H    3.2865449  -0.4809703  -3.1586027
O    1.4511916   5.8215863  -0.6858342
H    1.7058551   6.7377390  -0.7938249
H    0.7498154   5.8429564  -0.0350916
O    3.1839205   3.6573698   0.2742906
H    2.6698631   4.4203135   0.0106371
H    3.7607114   3.9839833   0.9645711
O   -0.9058777   2.5819130  -2.1966822
H   -0.5621350   1.6843609  -2.3652847
H   -1.0682394   2.7264630  -1.2454043
H   -0.3113328   3.2637487  -2.5624718
43
   Energy =    -836.2373964      kJ/mol
O    1.2566919  -0.5918942  -5.0774551
H    1.8621523  -0.6014042  -5.8185209
H    0.4542211  -0.2064188  -5.4285971
O   -2.8025408  -1.6402119  -4.7553786
H   -2.3718856  -0.8305901  -5.0290572
H   -3.6232646  -1.3520078  -4.3563771
O   -2.6481490  -3.4508589  -1.1696506
H   -3.5352066  -3.1170621  -1.0371375
H   -2.1322540  -3.0428137  -0.4745228
O   -5.2703280  -2.1718336  -0.7045715
H   -5.9866310  -2.5835222  -0.2215874
H   -4.8860001  -1.5541139  -0.0828274
O   -1.4655902   2.3996428  -3.2666561
H   -1.5768850   3.3362489  -3.1046879
H   -2.1490910   1.9829052  -2.7422443
O    1.2272765  -1.1337599  -0.5850666
H    2.0959304  -1.0732872  -0.1880343
H    1.1543651  -0.3457146  -1.1231370
O   -1.3136591   0.7095755  -5.6038708
H   -1.5453627   1.1836569  -6.4022514
H   -1.3862654   1.3624308  -4.9079114
O    0.7464879  -2.6429192  -3.1063175
H    0.9665771  -2.2172358  -2.2779422
H    0.9912026  -2.0046977  -3.7761229
O   -3.5166879  -0.4096233   0.7955619
H   -3.6154234   0.1622511   1.5565233
H   -2.6720738  -0.8399191   0.9271818
O   -1.1062689  -2.0398519   0.8610252
H   -0.3098152  -1.7279807   0.4317827
H   -0.7925391  -2.5366137   1.6164408
O    1.0102602   0.9543828  -2.5204871
H    0.2243074   1.4786474  -2.6730520
H    1.2151383   0.5754460  -3.3750532
O   -3.4473724   0.9361395  -1.8556148
H   -4.0649352   0.3910834  -2.3428327
H   -3.4229018   0.5476405  -0.9813602
O   -5.2188336  -0.9449996  -3.3473079
H   -5.3972348  -1.4390229  -2.5473296
H   -6.0811515  -0.7978586  -3.7353913
O   -1.6096546  -3.2872248  -3.3887231
H   -2.0848496  -2.6470874  -3.9513949
H   -0.6678300  -3.0486746  -3.2979167
H   -2.0378062  -3.3789577  -2.5166813
43
   Energy =    -836.1391766      kJ/mol
O    2.3695426   1.6072644   2.9021847
H    1.5020028   1.2228921   3.0266188
H    2.3594431   2.4001166   3.4380341
O    3.3450788  -2.7774801  -0.0830832
H    3.4832857  -3.0900899   0.8107989
H    2.4131436  -2.9217470  -0.2459797
O   -2.5376876  -3.4823274   0.0794881
H   -3.0423758  -4.0043706  -0.5438994
H   -2.8668054  -2.5907485  -0.0328495
O    2.2834884   1.2666435  -0.0674686
H    2.2390617   1.6029284   0.8274001
H    1.4153286   0.8973690  -0.2280496
O    0.4166124  -3.0168558   0.0857557
H   -0.4615511  -3.3603251  -0.0776730
H    0.4806499  -2.9666610   1.0392917
O   -2.2095498  -3.5652885   2.9911429
H   -2.3934149  -3.7086594   2.0629782
H   -2.5844572  -4.3284353   3.4303497
O    4.5479760  -0.3252917   2.6832913
H    4.2314222  -1.1839356   2.9632474
H    3.8696501   0.2855506   2.9706881
O   -0.1341662   0.1899498   2.7010005
H   -0.1764253   0.1189633   1.7475717
H   -1.0412673   0.0900280   2.9891576
O    0.6471106  -2.6843955   3.0430300
H    0.4669207  -1.7445988   3.0301827
H   -0.2004182  -3.0883612   3.2283885
O   -2.9423777  -0.7201659   3.1302522
H   -2.8212602  -1.6628033   3.2425759
H   -3.5560784  -0.4733443   3.8218458
O    3.4950369  -3.0542350   2.8728671
H    3.8383049  -3.7535494   3.4287247
H    2.5570313  -3.0366047   3.0617745
O   -0.2361288  -0.1357410  -0.2451967
H   -1.1897766  -0.1300733  -0.3250399
H   -0.0000739  -1.0630779  -0.2584507
O   -3.1607450  -0.6089029   0.1954753
H   -3.2487818  -0.5198850   1.1442517
H   -3.8908877  -0.1035355  -0.1613812
O    4.0835236  -0.4251903   0.2266072
H    3.3889356   0.2273799   0.0171187
H    4.3631273  -0.3583531   1.1590986
H    3.7964281  -1.3314951   0.0066676
43
   Energy =    -836.0664304      kJ/mol
O    2.3087858  -1.4157513  -4.4314438
H    2.4346363  -1.2785567  -3.4927263
H    1.8996605  -0.6071451  -4.7390535
O   -1.7269912  -0.1277544  -5.6203745
H   -2.3735325   0.3902182  -5.1412711
H   -0.8941814   0.3121194  -5.4506982
O   -3.7603943  -2.8634791  -3.5281707
H   -4.3822993  -2.1574011  -3.3534155
H   -3.5705170  -3.2342479  -2.6665859
O   -5.4689623  -0.6181842  -2.6531809
H   -6.4225971  -0.6552481  -2.5820610
H   -5.1616353  -0.5999220  -1.7470529
O    0.9689046   1.4536386  -2.0786039
H    1.3427792   2.1687478  -1.5641256
H    1.4419835   0.6749790  -1.7857954
O   -0.6075752  -2.3216701  -1.4153238
H   -1.0149800  -1.4825673  -1.6292842
H   -1.3233026  -2.8540765  -1.0687275
O    0.7782199   1.1629919  -4.9810225
H    1.2370568   1.8369048  -5.4821825
H    0.9043415   1.4166418  -4.0669074
O    0.1362457  -3.3480284  -4.0614261
H    0.8933608  -2.8053120  -4.2807136
H   -0.0497893  -3.1410541  -3.1457822
O   -3.8906119  -0.7123052  -0.1779257
H   -3.1368480  -0.2853025  -0.5845706
H   -4.0039131  -0.2556839   0.6554476
O   -3.2274066  -3.5338539  -0.6975266
H   -3.5612129  -2.7319561  -0.2957997
H   -3.5240094  -4.2342452  -0.1167253
O    2.0846939  -1.1448649  -1.4420607
H    1.2943275  -1.6610540  -1.2848315
H    2.7378374  -1.5210790  -0.8523847
O   -1.7391693   0.3403422  -1.8469483
H   -0.9118163   0.8176706  -1.9060737
H   -2.2664033   0.6845196  -2.5676545
O   -3.6205479   1.2284652  -3.9200282
H   -4.3538439   0.7001699  -3.6053342
H   -4.0129886   2.0706296  -4.1493766
O   -1.9356320  -2.5260666  -5.1323760
H   -1.1019204  -2.8705014  -4.7602534
H   -2.6848712  -2.6808647  -4.5266832
H   -1.8567411  -1.5815790  -5.3645506
43
   Energy =    -835.9750716      kJ/mol
O   -1.3692900  -0.2162071   1.4134639
H   -2.2509046  -0.3544470   1.0677811
H   -0.8755041  -0.9832634   1.1242385
O    2.2639416   1.9889727   2.4593599
H    1.5943626   1.6162233   3.0325729
H    2.3190426   2.9078112   2.7211825
O    0.6903995  -2.0711423   0.7552529
H    1.2496944  -2.0263739   1.5305182
H    0.9063190  -2.9118664   0.3522480
O    4.3499210  -0.0445812   2.2820901
H    3.8121649   0.7459401   2.3238720
H    5.1917146   0.2183356   2.6537210
O    0.2028205   0.4272569   3.7970601
H   -0.4500361   0.2318028   3.1251767
H   -0.3080991   0.5674117   4.5940350
O    2.6456474  -4.5797933   2.5813943
H    1.8102607  -5.0215672   2.4303440
H    2.4047671  -3.7351736   2.9614541
O    1.2860664  -4.5064079  -0.7848809
H    2.2285944  -4.5323603  -0.6211167
H    0.9203264  -5.1541661  -0.1828054
O    0.3417961  -6.1596011   1.4887030
H    0.5529161  -7.0888767   1.5766033
H   -0.5761706  -6.0965048   1.7517755
O    2.1478991  -1.7686594   3.2725874
H    1.5254695  -1.1242722   3.6090364
H    2.9280412  -1.2581889   3.0566025
O    3.9875441  -1.3991366  -0.2467517
H    4.0800602  -2.3378999  -0.0854584
H    4.1789952  -0.9909623   0.5973996
O    0.6101893  -2.2690935  -2.4187700
H    0.7737181  -3.1089215  -1.9900526
H    0.6062831  -2.4740069  -3.3535676
O    4.0981284  -4.2558111   0.1458249
H    3.7513619  -4.4261896   1.0213679
H    4.8789109  -4.8059587   0.0860964
O    0.8317437   1.1766041  -0.0188815
H    1.3379727   1.5231868   0.7156005
H    0.0497112   0.8010391   0.3851324
O    2.0317089  -0.4870639  -1.4123415
H    1.4600416  -1.1843258  -1.7854473
H    1.5235595   0.1210060  -0.8429375
H    2.7910736  -0.8696672  -0.9336292
43
   Energy =    -835.8560924      kJ/mol
O   -0.0320013  -0.5926260   4.6303173
H    0.2022973  -1.2736440   5.2605315
H    0.3456138  -0.8913507   3.8032613
O   -1.5037595   1.8325875   0.1741113
H   -0.6722948   1.7955685  -0.2982734
H   -1.9942884   1.0751445  -0.1444993
O    1.1030793   1.7929257  -1.0799924
H    1.2872000   0.9259386  -1.4409413
H    1.3032481   2.3973688  -1.7944378
O   -2.6694792   0.0142010   3.5770190
H   -3.0041277  -0.7108666   3.0496305
H   -1.9022863  -0.3465622   4.0209966
O   -3.6766639  -2.1282901   1.8822604
H   -3.0745286  -2.8720737   1.8906420
H   -4.5166982  -2.4969716   2.1547812
O    0.7655945  -3.6912658   3.3399291
H    1.5259937  -4.2509731   3.4960451
H    1.1159333  -2.9382189   2.8644985
O    0.5943929   2.1634274   3.6542987
H    1.2759795   2.0069901   3.0009854
H    0.5815562   1.3657670   4.1829048
O    1.1027349  -1.1337957   2.0204319
H    0.5495186  -1.3251594   1.2633435
H    1.5982081  -0.3560137   1.7646729
O    1.5510139  -0.9324769  -1.6979999
H    0.8696631  -1.4748980  -1.3012737
H    1.9395413  -1.4903810  -2.3715284
O   -1.6067720  -4.1496548   1.7230096
H   -1.7353334  -5.0818260   1.5487110
H   -0.8558719  -4.1179967   2.3154605
O    2.4103718   1.4509948   1.5066354
H    3.3504292   1.6269344   1.4721578
H    2.0909650   1.6834441   0.6349716
O   -3.0686585  -0.5084607  -0.4725716
H   -3.4619356  -0.9706674   0.2673942
H   -3.7519761  -0.5035610  -1.1425747
O   -0.5956051  -2.1033478  -0.1584608
H   -0.8963749  -2.8722525   0.3254548
H   -1.3934712  -1.6067610  -0.3391884
O   -1.6601550   2.0512854   2.6083156
H   -0.7759942   2.1580828   3.0071133
H   -1.6065177   2.0015504   1.6352611
H   -2.1245222   1.2766834   2.9778294
43
   Energy =    -835.7253040      kJ/mol
O    0.1660627   2.2329004  -3.4072189
H    0.2074769   2.3047302  -2.4538163
H   -0.3066638   3.0168107  -3.6862630
O    2.1734124  -1.9228729  -1.0319196
H    1.4621902  -1.5953103  -0.4817225
H    2.9687527  -1.7278734  -0.5366820
O    3.9653178   0.2917939   2.9961539
H    4.5396328   0.2335243   3.7594482
H    4.0036854   1.2122757   2.7371321
O   -0.4608181  -0.6181540  -3.7672337
H   -0.4973123   0.3368959  -3.7182532
H   -1.0312893  -0.9163744  -3.0590822
O   -1.9533282  -1.4839648  -1.4856042
H   -1.4036105  -1.3487465  -0.7139970
H   -2.4155222  -2.3033323  -1.3099204
O    3.7115914   2.9898264   1.8801430
H    4.1437428   3.8212118   2.0748088
H    2.7850105   3.1550976   2.0533034
O    2.9716366   1.2253520  -3.4883402
H    2.1844664   1.7612079  -3.5835914
H    3.3252042   1.4688432  -2.6330313
O    0.8208079   2.0178296  -0.5886780
H    1.7581539   1.8325316  -0.6425144
H    0.7123453   2.4625036   0.2517695
O    4.5013277  -1.0610666   0.4387187
H    4.4369949  -0.7753813   1.3498150
H    5.3294763  -1.5387001   0.3952756
O    0.8150722   2.8904866   2.2536362
H    0.7277579   2.0457773   2.6948773
H    0.1701743   3.4526433   2.6825158
O    3.7368529   1.5595465  -0.7177911
H    3.9002798   2.1349448   0.0292428
H    4.0591460   0.7036409  -0.4360040
O    0.0309194  -0.6638604   0.5036101
H    0.1924226   0.1938502   0.1110537
H    0.2346347  -0.5450774   1.4311023
O    1.0058290   0.1156103   3.2066543
H    1.9588750   0.0375087   3.2447936
H    0.6980438  -0.3146969   4.0041223
O    1.9309699  -1.0358396  -3.3146195
H    2.3974273  -0.1835189  -3.4049117
H    2.0653593  -1.4213784  -2.4283436
H    0.9816881  -0.9440692  -3.5210847
43
   Energy =    -835.7188152      kJ/mol
O   -2.5106487  -0.3195430   2.7613692
H   -2.2443985   0.5765750   2.5565895
H   -3.3842793  -0.2290225   3.1414044
O   -6.0856966   0.4135182   0.9350313
H   -6.9565767   0.8098043   0.9156314
H   -5.9525923   0.1722441   1.8515035
O    0.3680729   1.3031113  -0.3471229
H   -0.1446523   1.6698411   0.3729280
H    1.2753563   1.5126572  -0.1262642
O   -5.3132157  -0.5598882   3.5628773
H   -5.6690134  -0.5772018   4.4511112
H   -5.3131778  -1.4762229   3.2868662
O   -1.5548354   2.2622839   1.6874382
H   -2.2635711   2.1371815   1.0566496
H   -1.6469327   3.1706234   1.9742983
O   -0.9040669   1.4619930  -3.0415585
H   -0.4516039   1.4988786  -2.1990812
H   -0.8776592   0.5374981  -3.2874509
O   -1.3806675  -1.4622812  -3.4798584
H   -2.3372620  -1.4761864  -3.5040458
H   -1.1149602  -2.1023522  -4.1398280
O   -4.3145414  -1.0470084  -3.2000143
H   -4.2167932  -0.0954913  -3.2302091
H   -4.9288617  -1.2472966  -3.9059509
O   -3.7444485   1.7825245  -2.9996632
H   -4.0214169   2.5708264  -3.4662678
H   -2.7905296   1.7813684  -3.0764004
O   -3.5327120   1.3283515  -0.1077987
H   -4.4183730   1.1605437   0.2135990
H   -3.6500056   1.5409920  -1.0334755
O   -0.7021971  -1.3663120  -0.6723246
H   -0.8709424  -1.4328194  -1.6119804
H   -0.2984267  -0.5057397  -0.5617074
O   -4.8220038  -1.7920193  -0.4235700
H   -5.3247948  -1.0544194  -0.0786077
H   -4.6980308  -1.5852613  -1.3497088
O   -5.1786790  -3.0825143   2.2030929
H   -5.3237456  -4.0203924   2.3263470
H   -5.2098783  -2.9578164   1.2547637
O   -2.6226919  -1.7908205   0.7853408
H   -3.4730948  -1.7399924   0.3095078
H   -1.8718381  -1.6058536   0.1902010
H   -2.6144991  -1.1987628   1.5609607
43
   Energy =    -835.7111523      kJ/mol
O   -0.0218853   3.1571021   1.5938958
H    0.1518034   3.6668473   2.3849984
H   -0.7548258   3.6075690   1.1746952
O   -2.6852526   2.0584024  -1.8026039
H   -3.1275320   1.4542917  -2.3986663
H   -1.7611216   1.9998713  -2.0442799
O   -1.5804310  -2.2867952  -0.9638270
H   -2.5229865  -2.1464994  -0.8757502
H   -1.3470606  -1.8420172  -1.7784202
O   -0.8844130  -0.7852991  -3.3815411
H   -0.5393489   0.0739424  -3.1397022
H   -1.7951140  -0.6183167  -3.6235984
O    1.9897150  -0.6934840  -0.2364461
H    2.0433341  -0.9970471  -1.1424405
H    2.0660018   0.2584968  -0.2977985
O   -3.8445503   0.9288565   0.6261656
H   -4.4232303   1.5719771   1.0352825
H   -3.4866103   1.3804322  -0.1379088
O    1.9190009   2.2081487  -0.3363989
H    1.3672076   2.5722734   0.3555467
H    2.7400536   2.6952104  -0.2693569
O   -1.2136213   0.4913352   1.8689437
H   -0.7997306   1.3537933   1.8422652
H   -2.0994244   0.6403358   1.5387879
O   -3.8033679  -0.1905509  -3.3676455
H   -4.4583843  -0.2499008  -4.0628306
H   -4.1692215  -0.7059688  -2.6490728
O   -4.4171824  -1.5449442  -0.8283857
H   -4.3687333  -0.8052051  -0.2231668
H   -5.1024351  -2.1063239  -0.4662629
O   -2.3591115   4.1101952   0.2282430
H   -2.5074426   3.5891848  -0.5606786
H   -2.6680830   4.9863029  -0.0015901
O    1.8894668  -1.6449423  -2.9260409
H    2.2097031  -2.4541251  -3.3241907
H    0.9902509  -1.5615837  -3.2427637
O    0.1113431   1.8537718  -2.5991554
H    0.4708535   2.3416659  -3.3398057
H    0.7444827   1.9875360  -1.8941075
O   -0.1072710  -1.4252644   0.8112597
H   -0.7015318  -1.8104163   0.1399193
H    0.7469340  -1.1623592   0.4195964
H   -0.5310910  -0.6770180   1.2724425
43
   Energy =    -835.6064556      kJ/mol
O    0.2120458  -0.1941838  -3.4201630
H   -0.4989716   0.4113387  -3.6290842
H   -0.0295234  -0.5635592  -2.5710120
O    3.5401349  -3.7916109  -1.5734570
H    3.8350223  -3.5803635  -0.6878683
H    2.6267623  -4.0559618  -1.4651960
O    2.5770453  -3.5064844   3.2007456
H    2.6871892  -4.1097278   3.9354680
H    1.8831474  -3.8984023   2.6708802
O    1.4811866  -2.4475872  -4.7519335
H    0.8927011  -1.7516563  -4.4600154
H    0.9588732  -3.2467118  -4.6853024
O    0.0428449  -4.9659359  -4.3694717
H    0.5655595  -5.7044491  -4.6812711
H   -0.8445253  -5.1549666  -4.6739266
O    1.2779285  -0.8548861   3.0759758
H    1.7217213  -1.6712692   3.3049252
H    1.4074721  -0.2900035   3.8375383
O    2.9855719   0.2029072  -2.3222598
H    2.1023928   0.3664683  -2.6525531
H    2.8717242   0.0918605  -1.3785657
O    0.0799287  -1.5061132  -0.8693112
H   -0.5082140  -1.5541115  -0.1158952
H    0.9331207  -1.2894673  -0.4938393
O    4.4008642  -2.9078176   1.0175952
H    5.3272725  -2.9179586   1.2574203
H    3.9454583  -3.1960215   1.8084146
O   -1.1704521  -1.8437097   1.7795578
H   -0.5222516  -1.4256492   2.3460494
H   -2.0043561  -1.7085623   2.2292139
O    2.6018998  -0.6575377   0.3930529
H    2.2190203  -0.4973199   1.2553665
H    3.2655772  -1.3296820   0.5466944
O    0.6809562  -4.2962732  -1.5566396
H    0.3896022  -4.5580122  -2.4298274
H    0.4057596  -3.3832585  -1.4758794
O    0.4567003  -4.3327743   1.4831575
H   -0.2050443  -3.6465520   1.5670876
H    0.4949526  -4.5152449   0.5444922
O    3.4447708  -2.0404388  -3.3015905
H    2.7170721  -2.2523372  -3.9161956
H    3.3312155  -1.1539395  -2.9099150
H    3.5361284  -2.7239860  -2.6112263
43
   Energy =    -835.5966285      kJ/mol
O    2.5010808   0.9228439  -4.6675122
H    2.2270362   1.1820239  -5.5470442
H    3.0695221   1.6346490  -4.3741536
O    1.5961715   3.6714398  -2.9657582
H    1.4616182   4.4363382  -2.4065827
H    2.5414346   3.5233481  -2.9458136
O   -1.0555733   2.2833655  -0.3569453
H   -0.6292686   1.8575435   0.3865539
H   -1.1418311   3.1987953  -0.0916169
O   -1.1108097   5.0723403   0.6407997
H   -0.7128758   4.8210364   1.4740740
H   -1.9287654   5.5041445   0.8864518
O    5.1168161   0.5766368  -1.5190064
H    4.7862409  -0.1359000  -2.0656897
H    5.9815860   0.2801157  -1.2359878
O    2.9504383   1.3319091   0.3165229
H    2.8806658   2.2847009   0.3728329
H    3.7816837   1.1786302  -0.1322399
O    4.2903698   2.7912712  -3.2523150
H    4.6662399   2.1413156  -2.6589091
H    5.0427756   3.2921748  -3.5666910
O    1.4868223  -0.2864702  -1.5578827
H    2.1157452  -0.7179694  -2.1359102
H    2.0275021   0.1680280  -0.9121676
O    0.3775229   3.8595953   2.8104250
H    0.4887878   3.9937190   3.7514256
H    0.3957188   2.9091541   2.7000545
O    0.4870165   1.1013190   1.8509599
H    0.3158119   0.2224099   2.1886860
H    1.3355569   1.0291657   1.4143543
O    3.6919330  -1.2805292  -3.2623028
H    3.7846840  -2.1197572  -3.7127967
H    3.3488519  -0.6868437  -3.9298985
O    1.0186491   5.8477888  -1.1901415
H    1.0570005   6.7879395  -1.3647757
H    0.2262199   5.7335906  -0.6658649
O    2.5114556   4.1189678   0.7318396
H    2.1232665   4.7311995   0.1070733
H    1.9188709   4.1353514   1.4831226
O    0.2326029   1.7015334  -2.3801211
H    0.7666825   0.9080378  -2.1869649
H   -0.3249460   1.9477321  -1.6180771
H    0.7948993   2.4469829  -2.6635175
43
   Energy =    -835.3457696      kJ/mol
O    0.2366188  -0.1644089  -3.2253635
H   -0.4823925   0.4509089  -3.3676943
H    0.0621107  -0.5415925  -2.3633132
O    3.5822712  -3.7869172  -1.6091675
H    2.6838476  -4.0660600  -1.4337667
H    3.9357667  -3.5624471  -0.7486413
O    2.3933580  -3.3420879   2.7332787
H    1.6601451  -3.8494479   2.3856638
H    2.0173475  -2.4857682   2.9362166
O    1.4165456  -2.3997384  -4.6594328
H    0.8502864  -1.7047699  -4.3244395
H    0.8962270  -3.1977134  -4.5680238
O    0.0167012  -4.9312451  -4.1997356
H   -0.8700495  -5.1155771  -4.5088412
H    0.5471363  -5.6445884  -4.5541804
O    1.2006126  -0.5806792   2.8418536
H    1.0980492  -0.0050826   3.5994951
H    0.3188413  -0.9108768   2.6706808
O    3.0939613   0.2324209  -2.3375921
H    2.1943733   0.4072654  -2.6133130
H    3.0388088   0.1361013  -1.3870491
O    0.2863576  -1.5235943  -0.6851454
H   -0.2767813  -1.6095243   0.0838421
H    1.1362824  -1.2617921  -0.3316786
O    4.5595633  -2.9041430   0.9314424
H    5.4274722  -3.0375383   1.3119566
H    3.9518824  -3.1510925   1.6282861
O   -1.1226420  -2.0667088   1.8500699
H   -2.0466158  -2.0460323   2.0984573
H   -0.8968012  -2.9966630   1.8443868
O    2.8435734  -0.5444360   0.4074522
H    3.4882181  -1.2295750   0.5831481
H    2.4360262  -0.3754279   1.2566829
O    0.6929001  -4.3391053  -1.3780373
H    0.3993676  -4.5584445  -2.2621075
H    0.5022210  -3.4057296  -1.2869184
O    0.0515227  -4.7100511   1.4937121
H   -0.1409041  -5.6041524   1.7755030
H    0.2463311  -4.7897364   0.5601431
O    3.4659296  -2.0234900  -3.3198973
H    2.7059395  -2.2184844  -3.9000506
H    3.3917489  -1.1340926  -2.9253658
H    3.5724303  -2.7082908  -2.6329540
43
   Energy =    -835.3404624      kJ/mol
O   -2.3926221  -0.4146500   1.8994529
H   -3.3108459  -0.5204225   2.1475023
H   -2.2559369   0.5324268   1.8848245
O   -5.8398206  -0.0357028  -0.3819828
H   -5.8057789  -0.4004037   0.5021471
H   -6.7419687   0.2677600  -0.4814332
O    0.2471846   2.6400749  -0.7299211
H    0.1820715   2.8632146  -1.6582638
H    1.1318410   2.9068836  -0.4808279
O   -5.1976896  -1.2313679   2.1957775
H   -4.9620408  -2.0686604   1.7967007
H   -5.6631231  -1.4704101   2.9970776
O   -1.7889129   2.3811006   1.3486631
H   -1.0658865   2.5517579   0.7453721
H   -1.8627668   3.1822551   1.8668796
O    0.0365387   2.6658459  -3.6686426
H    0.1166207   1.7890006  -4.0435832
H    0.3855322   3.2477944  -4.3434691
O   -0.1205163  -0.1975465  -4.3082435
H    0.4092625  -0.8193268  -4.8068163
H   -1.0230867  -0.4793173  -4.4559698
O   -3.0661134  -0.7387559  -4.4247248
H   -3.5547957  -0.8440937  -5.2407792
H   -3.0999924   0.2005465  -4.2446843
O   -2.9039457   1.9933981  -3.6163550
H   -2.0249116   2.3676783  -3.6717142
H   -3.0485591   1.8588667  -2.6799579
O   -3.3447868   1.3155812  -0.8591766
H   -2.9751028   1.7591866  -0.0960257
H   -4.2195499   1.0464849  -0.5794840
O   -0.1200759  -0.2187760  -1.3920221
H    0.0093328   0.6987419  -1.1527200
H   -0.0837932  -0.2244023  -2.3483187
O   -3.9976159  -1.7385060  -1.8302670
H   -3.7724386  -1.4328808  -2.7087542
H   -4.6661696  -1.1245640  -1.5270140
O   -4.3240373  -3.4087619   0.5489305
H   -4.2950461  -3.1243918  -0.3643846
H   -4.3103956  -4.3645554   0.5028426
O   -1.9944644  -1.4003213  -0.3416922
H   -2.2086504  -1.0078683   0.5256547
H   -2.7858093  -1.4584580  -0.9096526
H   -1.2755333  -0.9110804  -0.7843740
43
   Energy =    -835.2274112      kJ/mol
O   -0.1701075   3.9781963   0.1864350
H   -0.4085621   3.2361829  -0.3689088
H   -0.6587896   3.8375201   0.9971453
O    0.5568491   1.3602954   3.2196224
H    0.2498838   0.7500707   3.8898831
H   -0.0918062   2.0639257   3.2210355
O    2.0603355   1.9463142  -3.1250409
H    1.9153381   2.1416715  -4.0506016
H    1.1809053   1.8809432  -2.7533147
O    1.2991225   5.0963178   3.5994606
H    1.6408785   5.8558259   4.0708431
H    2.0392370   4.4915759   3.5507887
O   -0.4540110   1.6487155  -1.6006401
H    0.0521388   1.1942183  -0.9275161
H   -1.1707246   1.0491345  -1.8072206
O    4.2112117   0.1770376  -2.1260032
H    3.4296578   0.6023224  -2.4783634
H    3.9054285  -0.2707536  -1.3374406
O    6.0031715   1.9971074  -0.8136359
H    5.5573744   1.3242875  -1.3278631
H    6.8339384   2.1349388  -1.2682567
O    5.2582007   1.2500777   1.8860514
H    5.6052189   1.5620723   1.0505341
H    6.0248444   1.1870449   2.4553804
O    3.6400431  -0.8721828   0.6000719
H    4.2642207  -0.3421711   1.0953911
H    3.8596330  -1.7755696   0.8270603
O    1.2987445   0.8372603   0.4587450
H    2.0231563   0.2136875   0.5060290
H    0.9842549   0.9079780   1.3598257
O    3.5610288   3.6072930  -1.2865605
H    4.3891905   3.1439769  -1.1627148
H    3.0898909   3.0863398  -1.9365514
O    2.9749440   2.8455770   2.7140405
H    2.2782668   2.2299846   2.9410606
H    3.7238910   2.2905966   2.4974153
O   -1.1252808   3.7163003   2.9381898
H   -0.4392217   4.3133099   3.2361054
H   -1.9305007   4.0685780   3.3168354
O    2.2357358   4.1374053   0.6974707
H    2.7631683   3.9103490  -0.0914817
H    1.2796531   4.0552649   0.5204271
H    2.5010425   3.6004514   1.4678463
43
   Energy =    -835.2165074      kJ/mol
O    2.2912727  -2.6196885  -4.9346180
H    2.5356645  -2.8143893  -5.8391706
H    2.1308680  -1.6762527  -4.9275188
O   -0.9261445  -0.0395156  -3.4987365
H   -0.0900999   0.2497029  -3.8637479
H   -1.3250044   0.7582888  -3.1519364
O   -3.0809588  -2.5434362  -1.3705287
H   -3.3716544  -1.7263909  -0.9658261
H   -2.6067493  -2.9995843  -0.6756147
O   -3.6739509   0.0550754  -0.0784940
H   -4.5186910   0.2472446   0.3281220
H   -3.0964723  -0.1531632   0.6556766
O    2.8668504  -0.3275157  -1.8960589
H    2.0704259  -0.4021993  -1.3707194
H    3.2211821  -1.2161339  -1.9217138
O    1.0190037  -3.5135970  -0.7747431
H    0.8003985  -2.5819493  -0.7845257
H    1.9380362  -3.5468671  -1.0395518
O    1.7726634   0.2785855  -4.4745283
H    2.2174608   0.1824010  -3.6326524
H    2.2142220   1.0156360  -4.8959945
O    0.0328076  -3.8608737  -3.5520101
H    0.7525902  -3.5289513  -4.0882860
H    0.3823395  -3.8704070  -2.6611747
O   -1.5967005  -0.9881260   1.6233688
H   -1.2739023  -0.7863337   2.5013964
H   -1.5210375  -1.9395358   1.5530435
O   -1.4616792  -3.7711845   0.7358672
H   -0.6172605  -3.8808163   0.2990730
H   -1.6419025  -4.6258328   1.1269518
O    3.5450426  -3.2230382  -2.3207909
H    4.4114280  -3.6294456  -2.3285826
H    3.3184741  -3.1240764  -3.2453040
O    0.1609583  -0.7559084  -0.7516439
H   -0.3321444  -0.4334486  -1.5057796
H   -0.4355557  -0.6475213  -0.0111883
O   -2.2365534   1.8665202  -1.9099331
H   -2.6219300   2.7405502  -1.9683089
H   -2.8127286   1.3900086  -1.3125973
O   -1.8591040  -2.2779421  -3.4816426
H   -1.5300256  -1.3624630  -3.5577413
H   -1.1299131  -2.9232346  -3.5453921
H   -2.3725376  -2.4030731  -2.6613294
43
   Energy =    -835.1267647      kJ/mol
O    0.9666776  -1.3126855   2.4848563
H    0.4858848  -2.0761798   2.8038643
H    0.7993299  -1.3006254   1.5426777
O    3.0147087   4.3853585   3.6295742
H    3.2272470   5.1397942   4.1786695
H    2.6374936   3.7471833   4.2347951
O    0.3001709  -1.3461162  -0.4426074
H   -0.1685546  -2.0455337  -0.8975391
H    1.1174851  -1.2484634  -0.9307801
O    2.0592566   2.0553009   5.0734818
H    2.5849839   1.3171970   4.7658056
H    1.9644443   1.9063692   6.0140568
O    3.4595501  -0.0576324   3.6284541
H    3.9579030  -0.8028317   3.9633774
H    2.7523175  -0.4520843   3.1184726
O    2.7567672  -0.4510130  -1.6597304
H    2.6694893   0.3784874  -2.1289455
H    3.5024427  -0.8838917  -2.0749839
O    2.1643610   2.2830880  -2.4357029
H    2.7588241   2.7589521  -1.8560321
H    2.1216262   2.8190116  -3.2274168
O    4.4941066   2.3353858   2.0849391
H    4.1293503   3.0221964   2.6426983
H    4.4542860   1.5442551   2.6219473
O    2.1501096   1.0456164   0.8180254
H    2.4957384   0.5682277   0.0640413
H    2.9156190   1.4713386   1.2035216
O    1.7088548   4.4448666   1.0367186
H    2.0974292   4.5295683   1.9071707
H    2.4433166   4.2153229   0.4677486
O   -0.3616005   1.5208792  -1.0868732
H    0.4153340   1.7734330  -1.5853113
H   -0.2319763   0.5922541  -0.8952897
O    4.0489148   3.5385808  -0.5615357
H    4.3722889   3.0888466   0.2188614
H    4.7751033   4.0996973  -0.8329207
O   -0.0869923   1.3581957   3.1185822
H    0.2247419   0.4823273   2.8915855
H    0.5103830   1.6547446   3.8049151
O   -0.1247630   2.7698907   1.0762426
H   -0.0760063   2.1901463   1.8596358
H    0.6205072   3.3993894   1.0541233
H   -0.1736280   2.2492464   0.2523935
43
   Energy =    -835.0141751      kJ/mol
O    2.0140537  -1.2077292  -3.9607378
H    2.2771834  -0.3395585  -4.2655224
H    2.6948250  -1.4591846  -3.3369014
O    0.8681831   2.7112063  -3.1860944
H    1.1551849   3.4818130  -2.6965572
H    1.6680503   2.3690249  -3.5848117
O   -0.8578981   1.8176371   0.3926341
H   -0.3247638   1.2600769   0.9589782
H   -0.5869366   2.7092565   0.6104555
O    0.3725024   4.4172768   1.1585283
H    1.0798763   4.0440165   1.6840282
H   -0.0751660   5.0194717   1.7525026
O    5.2679745   1.2025539  -2.3760899
H    6.1850103   1.4762140  -2.3734946
H    4.8459148   1.7728462  -1.7338410
O    1.8148343   0.3066306  -0.7993940
H    2.4327255  -0.3713576  -1.0721461
H    1.6249986   0.1034557   0.1163208
O    3.1861741   1.5475539  -4.4365566
H    3.9638786   1.4580512  -3.8860875
H    3.5296352   1.7640008  -5.3031802
O   -0.4831835  -1.1254156  -2.5773973
H   -1.1207348  -1.6271665  -3.0849657
H    0.3368473  -1.2206860  -3.0614678
O    2.6099172   2.8586866   2.3001386
H    3.2979934   3.1159208   2.9135170
H    3.0500341   2.8134380   1.4515510
O    1.0878966   0.3519728   2.0125679
H    0.9872984  -0.2251045   2.7693459
H    1.6390410   1.0676749   2.3285769
O    4.0091949  -1.3889942  -1.7803409
H    4.5824381  -2.1174682  -1.5424982
H    4.6058526  -0.6606620  -1.9517555
O    1.6549820   4.8886948  -1.4320070
H    1.1402285   4.8964540  -0.6252730
H    1.7123968   5.8089025  -1.6884688
O    3.4363049   2.6981323  -0.5683977
H    2.8338111   1.9664129  -0.7004555
H    2.9607618   3.4619274  -0.8944761
O   -0.7476291   1.2748216  -2.0227193
H   -0.0738660   1.8171565  -2.4744956
H   -0.6336635   0.3270081  -2.2248258
H   -0.7445198   1.4349293  -1.0601490
43
   Energy =    -835.0011900      kJ/mol
O    1.7952712  -1.5022129   4.5596037
H    2.3064215  -2.3061262   4.4684988
H    1.8877110  -1.0624406   3.7146738
O   -1.2560601   3.4698164   4.1443937
H   -1.7443937   4.2364610   4.4437890
H   -1.4158777   2.8067453   4.8156957
O    1.4384185   0.2261279   2.3049626
H    1.9340502   0.4104680   1.5073291
H    1.4261924   1.0584090   2.7772020
O   -1.0777613  -0.9222057   3.9992447
H   -0.1916181  -1.2318931   4.1855115
H   -1.2422684  -0.2530434   4.6633310
O    1.6789964   0.9073768   6.2113457
H    2.2881657   0.9245552   6.9492271
H    1.8434025   0.0668090   5.7844175
O    2.9563505   0.8014561  -0.1089904
H    2.3279392   0.9424450  -0.8168553
H    3.1625770   1.6809129   0.2070438
O    0.5716207   1.1153468  -1.8638818
H    0.4150406   1.9800655  -1.4849420
H    0.3807221   1.2237890  -2.7953588
O    0.4829335   3.5865749  -0.2826172
H    1.3023340   3.6501546   0.2076805
H    0.3475686   4.4647840  -0.6379709
O    2.8757333   3.4446196   1.3511285
H    2.5665719   3.2740867   2.2406166
H    3.6307238   4.0213126   1.4663051
O    1.5864595   2.7239922   3.8570082
H    0.7008418   3.0703083   3.9647004
H    1.7592176   2.2506352   4.6706046
O   -0.0632773  -1.1609605  -0.1934374
H    0.7830661  -1.5430007   0.0380781
H    0.1499858  -0.4643469  -0.8140013
O   -1.4002846   2.2960887   1.5138337
H   -0.7839004   2.7729437   0.9583781
H   -1.3779840   2.7606356   2.3502249
O   -1.2109164   1.2521488   6.0337870
H   -1.6937358   1.1246970   6.8501771
H   -0.2912912   1.1614687   6.2826199
O   -1.4063451  -0.1560286   1.6584996
H   -1.2006500  -0.4683119   2.5598066
H   -1.3792921   0.8179813   1.6059790
H   -0.8141552  -0.5632388   0.9984415
43
   Energy =    -834.9339200      kJ/mol
O    3.1930032   0.1367902  -4.4432373
H    2.7262864   0.9675895  -4.3549245
H    3.8679702   0.3096883  -5.0992686
O   -0.9474350   1.7741056  -5.1335287
H   -0.1675628   2.0433001  -4.6485699
H   -1.6793430   2.0435899  -4.5789657
O   -2.9924192  -1.8253877  -4.5429003
H   -2.7463898  -2.4583516  -3.8686025
H   -3.6214461  -1.2476611  -4.1111499
O   -4.7493002  -0.0123614  -3.0008752
H   -4.4395086  -0.3953515  -2.1803882
H   -5.7025388  -0.0824301  -2.9531489
O    1.2566675   1.2819551  -1.1258051
H    1.9090872   0.5822074  -1.1493201
H    1.3301831   1.6486002  -0.2448862
O    0.5699930  -2.6481352  -2.1614767
H    1.4306754  -2.4508999  -1.7924571
H    0.1154852  -1.8060288  -2.1729045
O    1.5481133   2.4688474  -3.7559545
H    1.4586562   2.2373235  -2.8317006
H    1.8071930   3.3900798  -3.7482153
O    1.0589580  -1.7973665  -4.9834802
H    0.9613864  -2.1838778  -4.1134572
H    1.7927963  -1.1895390  -4.8947204
O   -3.2365523  -1.3130069  -0.9142746
H   -2.9430607  -2.1709810  -1.2202066
H   -3.3984719  -1.4346399   0.0210536
O   -2.1804410  -3.6203348  -2.3568432
H   -1.2301505  -3.5204202  -2.3037728
H   -2.3201117  -4.5662862  -2.3958234
O    3.0948420  -0.9349320  -1.7035246
H    3.9465242  -1.1572822  -1.3279596
H    3.2943960  -0.6391621  -2.5915278
O   -0.9318397  -0.1855371  -2.4354120
H   -0.3850578   0.4192961  -1.9343555
H   -1.6964383  -0.3340850  -1.8793780
O   -3.2132271   2.4471138  -3.5169043
H   -3.7783770   1.6892129  -3.3684355
H   -3.8130370   3.1459841  -3.7770191
O   -1.0640616  -0.6525699  -5.5529263
H   -1.8239348  -1.0839417  -5.1185338
H   -1.0359460   0.3019547  -5.3522326
H   -0.2246940  -1.0897145  -5.3151194
43
   Energy =    -834.8714093      kJ/mol
O    0.2394805  -0.1458922  -3.3485234
H   -0.0000433  -0.5154623  -2.4988779
H   -0.4600681   0.4770088  -3.5446802
O    3.5912638  -3.8253005  -1.6474323
H    2.6745492  -4.0654791  -1.5140166
H    3.9171333  -3.6268096  -0.7697867
O    2.6208895  -3.3796984   3.1105722
H    2.1684358  -2.5478463   3.2489886
H    2.6959469  -3.7601205   3.9854989
O    1.4392155  -2.4112359  -4.7237129
H    0.8697180  -1.7087770  -4.4105429
H    0.9113432  -3.2046686  -4.6361533
O   -0.0071320  -4.9179685  -4.2847303
H   -0.9062117  -5.0980668  -4.5587223
H    0.4981576  -5.6588258  -4.6188920
O    1.1906625  -0.8183281   2.9464520
H    0.3063709  -1.0798259   2.6905253
H    1.0582257  -0.1110783   3.5774112
O    3.0362803   0.1900255  -2.2964764
H    2.1488115   0.3680044  -2.6072398
H    2.9381112   0.0582823  -1.3536838
O    0.1099270  -1.4653784  -0.8033753
H    0.9665512  -1.2724615  -0.4228107
H   -0.4727817  -1.5539176  -0.0494107
O    4.4892095  -3.0064101   0.9480030
H    5.4142557  -3.0350333   1.1915630
H    4.0228255  -3.2398023   1.7504152
O   -1.2433443  -1.9648176   1.7964213
H   -2.1481786  -2.0826157   2.0849516
H   -0.8845322  -2.8514476   1.7649212
O    2.6883139  -0.7175453   0.4125055
H    2.2925762  -0.5818673   1.2732229
H    3.3516001  -1.3920204   0.5573707
O    0.7326834  -4.2639308  -1.4938840
H    0.4045654  -4.5222480  -2.3549659
H    0.4461515  -3.3566963  -1.3905573
O    0.2734199  -4.3839967   1.5063029
H    1.1107348  -4.2276032   1.9425324
H    0.5064662  -4.5513752   0.5933269
O    3.4540810  -2.0347263  -3.3357348
H    3.5654446  -2.7322380  -2.6624880
H    2.7053115  -2.2315957  -3.9296813
H    3.3576050  -1.1557905  -2.9230002
43
   Energy =    -834.7356845      kJ/mol
O   -0.0358379   3.3464664   1.6497526
H    0.0180458   3.8714918   2.4480609
H   -0.6179121   3.8432453   1.0750773
O   -2.7451215   1.9177807  -1.6103129
H   -3.0562742   1.5351409  -0.7901776
H   -1.8077525   1.7254207  -1.6240309
O   -1.5822954  -2.2535961  -0.8916900
H   -2.5215908  -2.0821864  -0.8269288
H   -1.3915746  -2.1927037  -1.8275153
O   -1.2517577  -1.8453918  -3.7898349
H   -2.0091158  -1.2661141  -3.8716711
H   -1.4072233  -2.5355547  -4.4343168
O    2.1212254  -0.6983347  -0.3042824
H    2.2603620   0.2363753  -0.1532544
H    2.0071576  -0.7736390  -1.2514725
O   -3.8630486   0.6777505   0.8266873
H   -4.1873056  -0.0881711   0.3533242
H   -4.6269910   1.0090461   1.2983719
O    2.1214355   2.1770222   0.1191160
H    2.8806108   2.7574581   0.0681425
H    1.5184472   2.6228420   0.7136756
O   -1.1452175   0.6729922   1.7642665
H   -0.8197216   1.5726405   1.7411016
H   -2.0704992   0.7468758   1.5313581
O   -3.6364136  -0.1448587  -3.5176594
H   -4.1585889   0.2236388  -4.2299752
H   -3.3506117   0.6156114  -3.0118395
O   -4.4355084  -1.5031637  -1.0162741
H   -5.1647590  -2.1210609  -1.0636863
H   -4.3916520  -1.1167143  -1.8906794
O   -1.8930138   4.4960870  -0.1780033
H   -1.9946734   5.3213819  -0.6517173
H   -2.2226653   3.8309532  -0.7819720
O    1.3611399  -0.7879257  -3.1231778
H    0.5615111  -1.1996636  -3.4501592
H    1.9617244  -0.8058394  -3.8680460
O    0.0421525   1.5664297  -1.9116803
H    0.4652263   0.8541733  -2.3907948
H    0.7082848   1.8691234  -1.2948371
O   -0.0553682  -1.2623101   0.7455532
H   -0.4664487  -0.4831941   1.1652873
H   -0.6567989  -1.6741685   0.0968319
H    0.8022697  -1.0349995   0.3393849
43
   Energy =    -834.6489535      kJ/mol
O    3.3133219  -4.5151997  -2.2323976
H    3.9663064  -5.0548006  -2.6776990
H    3.5723624  -3.6150151  -2.4284001
O   -1.2168789  -1.8957488  -0.8650026
H   -1.2921656  -2.8388412  -0.7209193
H   -1.5467800  -1.7619814  -1.7533284
O    3.5397317  -1.6373012  -2.5616449
H    2.8790287  -1.5672248  -1.8728692
H    3.9266475  -0.7634713  -2.6123280
O    0.4781390  -4.4360604  -2.9785483
H    0.0461440  -4.5748554  -2.1359526
H    1.4119111  -4.5172057  -2.7853222
O    2.1635693  -4.3884049   0.4737015
H    2.6857767  -4.5623659  -0.3091703
H    2.6965028  -4.7204834   1.1958905
O    3.9896612   1.3414533  -2.8444208
H    3.3640632   1.4774163  -2.1330894
H    4.7472813   1.8736101  -2.6021975
O    2.3061759   1.3586186  -5.2419555
H    2.9830836   1.5252897  -4.5863124
H    2.4778197   1.9993334  -5.9317919
O    0.0856868   1.0055679  -3.3015228
H    0.5620339   1.1163099  -2.4789167
H    0.7272983   1.2149494  -3.9800104
O    1.8347175   1.2546855  -0.8913036
H    1.7454451   0.3615943  -0.5592345
H    1.5666898   1.8102831  -0.1596454
O    1.6133881  -1.5838776  -0.4073737
H    0.6829453  -1.6956466  -0.6013714
H    1.8568025  -2.3794496   0.0655595
O    2.0427040  -1.5581396  -5.0691856
H    2.0719489  -0.6333372  -5.3135963
H    2.5668128  -1.6115217  -4.2702416
O   -1.7442481  -1.0698554  -3.6793231
H   -1.2255780  -0.2747473  -3.5583451
H   -2.5550866  -0.7671878  -4.0877158
O   -0.6477120  -4.7260063  -0.3112001
H   -1.1637543  -5.4201891   0.0982652
H    0.1832954  -4.7335001   0.1633753
O   -0.0805426  -2.6826189  -4.5831021
H    0.0923550  -3.3913656  -3.9350510
H   -0.7651137  -2.0665811  -4.2605413
H    0.7398050  -2.2094277  -4.8182733
43
   Energy =    -834.5026431      kJ/mol
O   -1.3886366   1.9134227  -2.5753932
H   -1.7577986   2.7696826  -2.7907756
H   -0.4462692   2.0195643  -2.7039575
O    1.3119825  -3.1992309  -1.8492717
H    1.3690847  -2.5901630  -1.1133186
H    1.4701342  -4.0595667  -1.4611203
O   -1.0628441  -3.0597041   2.1490996
H   -0.1199994  -3.1617191   2.2775056
H   -1.3302158  -3.8573101   1.6928230
O    1.8545202  -3.5048729   2.1450851
H    2.4802784  -3.7520319   2.8256660
H    1.8265844  -4.2610675   1.5592178
O    1.5484561   1.7705314  -2.6884805
H    1.5028057   0.8820042  -3.0410238
H    2.1603955   2.2263449  -3.2660752
O   -1.5426646  -2.7385385  -1.7839419
H   -1.7586291  -2.1380565  -2.4971262
H   -0.6041489  -2.8984477  -1.8812489
O    1.7516445   1.4079700   0.1966149
H    2.3120974   2.0479790   0.6349438
H    1.8417910   1.6086176  -0.7347633
O   -1.1602396   0.9181606   0.2107641
H   -0.2305397   1.1010748   0.3451209
H   -1.3554678   1.2888169  -0.6496725
O    1.2257410  -5.5286990   0.1075983
H    1.4790896  -6.4471821   0.0178512
H    0.2691082  -5.5405882   0.0838569
O   -1.6981427  -5.0787488   0.0490450
H   -1.8429760  -4.4314494  -0.6407942
H   -2.4484771  -5.6692836  -0.0151272
O   -1.9295797  -0.7024951  -3.7793436
H   -1.8931148   0.1943097  -3.4472855
H   -2.5075846  -0.6528733  -4.5404607
O    1.0968316  -1.3738560   0.3708263
H    1.5074194  -0.5103958   0.4121227
H    1.5255209  -1.8763951   1.0633083
O    1.0792584  -0.8619227  -3.7201641
H    0.1363905  -0.8985265  -3.8798872
H    1.2718725  -1.6654527  -3.2373696
O   -1.8168937  -1.4689827   0.3560283
H   -1.4293075  -1.9884357   1.0855015
H   -1.4665928  -0.5583049   0.3441609
H   -1.6840672  -1.9111488  -0.5036413
43
   Energy =    -834.4637206      kJ/mol
O    0.7967864   2.5900171   1.4892050
H    0.1338615   3.2293793   1.7492006
H    0.4598759   1.7526733   1.8073211
O    5.0620887  -0.4086284   0.2175477
H    4.4794347  -1.1550544   0.0789336
H    5.1347194  -0.3347863   1.1689274
O    1.3440110  -4.9126641   0.4465716
H    1.4670923  -5.7661668   0.0315591
H    0.5199230  -4.5870427   0.0850458
O    1.7268093   1.6854008  -1.1861616
H    1.3289351   0.8170311  -1.2451651
H    1.2679139   2.1105194  -0.4619100
O    2.9964582  -2.4132114  -0.0102624
H    2.2350702  -1.9350341  -0.3381131
H    2.7184018  -3.3288765  -0.0005954
O    0.9029188  -4.1850695   3.2588864
H    1.0916317  -4.5965429   2.4157207
H    1.0152392  -4.8876771   3.8988692
O    3.6779307   2.7794333   1.9930223
H    2.7220696   2.7853569   2.0393453
H    3.9401856   2.0453570   2.5481850
O    0.1649757  -0.1315066   2.1702216
H    0.9712682  -0.5524928   2.4677352
H   -0.5274264  -0.7512661   2.3989763
O    2.6010317  -1.7284163   2.8388896
H    2.7608332  -1.9621674   1.9247369
H    2.1882264  -2.5050214   3.2161529
O   -1.4825576  -2.6352361   2.5290916
H   -2.2450394  -2.7513516   3.0956514
H   -0.8094264  -3.1950761   2.9155175
O    4.6668277   0.2669851   3.1045256
H    5.2527525   0.1655589   3.8543630
H    4.0013884  -0.4097763   3.2271458
O    0.5125085  -0.9439468  -0.6697460
H    0.3482700  -0.6720720   0.2330059
H   -0.0943092  -1.6694327  -0.8156692
O   -1.1092781  -3.4653944  -0.2778142
H   -1.4304291  -3.2378247   0.5944961
H   -1.8892110  -3.7506158  -0.7534240
O    4.0384272   1.8029341  -0.2822974
H    3.1716653   1.7319965  -0.7248776
H    3.9620361   2.2620177   0.5753693
H    4.4568242   0.9273730  -0.1797191
43
   Energy =    -834.3908888      kJ/mol
O    2.4985705   1.3864930  -3.8245491
H    2.3457600   1.7219009  -4.7077262
H    2.6255167   2.1696843  -3.2894348
O    0.2139094   0.0660684  -2.5590158
H   -0.1440234   0.7029725  -1.9408825
H    0.9353708   0.5267705  -2.9869157
O    0.2205810  -1.7600965   1.1087860
H   -0.2341082  -0.9894379   1.4481887
H    1.0586777  -1.7666184   1.5707412
O   -0.8983009   0.7519409   2.2654721
H   -0.0985156   0.9482864   2.7529587
H   -1.5896671   0.7573821   2.9271627
O    2.6947342   3.5809267  -1.9118752
H    3.4278241   4.1831658  -1.7864215
H    2.6383642   3.0971720  -1.0880700
O    3.0220000  -0.7661276  -0.3916854
H    3.4408712  -0.7661739  -1.2521493
H    2.7353269   0.1380665  -0.2647888
O   -0.1741976   4.4052627  -1.2848085
H    0.7239103   4.3583154  -1.6119926
H   -0.5257615   5.2103063  -1.6644911
O    2.4168027  -3.2947918  -2.2153311
H    2.9892050  -2.6628447  -2.6498995
H    2.3401486  -4.0168801  -2.8386800
O    1.8597712   1.0454454   3.1925170
H    2.2970017   0.2005485   3.0884504
H    2.2568124   1.4258438   3.9757836
O    2.8978837  -1.5497795   2.3658884
H    3.4321574  -2.2826033   2.6714570
H    3.1712400  -1.4158948   1.4585833
O    3.9526576  -1.0406313  -3.1562900
H    3.5485527  -0.2473439  -3.5073536
H    4.8557579  -1.0090807  -3.4713547
O    2.0619376   1.8892430   0.3528690
H    1.1341924   1.8165911   0.1295713
H    2.0904366   1.7660364   1.3014781
O   -0.7681446   1.7208281  -0.4968720
H   -1.0788430   1.5873837   0.3983991
H   -0.8234626   2.6667369  -0.6312133
O    0.4294421  -2.0540729  -1.3373313
H    0.4186331  -1.9323825  -0.3692093
H    0.3552399  -1.1997064  -1.8028820
H    1.2217235  -2.5463452  -1.6239387
43
   Energy =    -834.3448281      kJ/mol
O   -2.5595716   1.1630150   1.1013077
H   -2.6634298   0.9627810   2.0313459
H   -2.3074605   2.0860012   1.0816162
O   -2.2353131  -2.1343853  -2.5376764
H   -1.7678664  -2.5045687  -3.2862144
H   -2.7450202  -1.4131634  -2.9063076
O   -2.9052879   0.2452194   3.8100790
H   -2.2118666  -0.4009800   3.9421566
H   -2.9680621   0.7039098   4.6476432
O   -3.6036661   0.3376390  -3.2151757
H   -4.0923620   0.6998013  -3.9540032
H   -2.8658682   0.9360698  -3.0994774
O   -1.2787393   1.7649566  -2.3390109
H   -0.8408324   1.1213350  -1.7823783
H   -0.5659365   2.2813522  -2.7146424
O   -1.0872960  -1.9571286   3.9194566
H   -1.6196593  -2.7499753   3.9813823
H   -0.5278373  -2.1031195   3.1568664
O   -3.0349878  -4.2279720   3.6605931
H   -2.5712170  -4.5935692   2.9075283
H   -3.2706286  -4.9897270   4.1897945
O    0.4279935  -2.5524410   1.4222005
H    0.1197781  -1.8904269   0.8036605
H    1.3793982  -2.4493320   1.4292054
O   -0.8123391  -0.6279595  -0.4188188
H   -1.3428993  -1.1240074  -1.0419509
H   -1.4493470  -0.1431610   0.1056263
O   -3.4512687  -3.7115365  -0.4671534
H   -2.9982248  -3.2907151  -1.1975723
H   -2.7502627  -4.0869365   0.0653095
O   -4.6724668  -1.9566888   2.9187560
H   -4.1861053  -2.7193612   3.2312213
H   -4.1809584  -1.2061284   3.2518174
O   -1.4013928  -4.7896162   1.2904953
H   -0.9496863  -5.6162978   1.1219423
H   -0.7020205  -4.1373406   1.3260786
O   -4.6631454   0.0843088  -0.5156350
H   -4.0119643   0.5645305  -0.0045562
H   -4.3914808   0.2063424  -1.4251169
O   -5.0494581  -2.1132690   0.4991055
H   -4.9353590  -2.0543337   1.4664181
H   -4.9394272  -1.2411898   0.0753643
H   -4.4464041  -2.7747913   0.1106474
43
   Energy =    -834.2868510      kJ/mol
O    2.5006832   2.1035969  -3.5226645
H    1.6220983   2.2300823  -3.1649758
H    2.9886073   1.6813063  -2.8159453
O   -1.0312440   0.0368387  -3.8219883
H   -1.5446205  -0.5609531  -3.2789038
H   -0.7607429   0.7323855  -3.2229097
O    0.5004756  -3.4268334  -5.2413272
H    1.2842196  -3.7858659  -4.8257647
H   -0.2252370  -3.7671323  -4.7184609
O   -1.4473959  -4.4751735  -3.2358228
H   -1.9258542  -5.2898064  -3.3884732
H   -0.8023972  -4.6982235  -2.5649452
O    1.2082835   0.7537538   0.1459366
H    1.3419332   1.0274927   1.0531609
H    2.0918653   0.6738397  -0.2128784
O    2.1183710  -1.5076358  -2.9690359
H    1.4196937  -1.6195858  -2.3247002
H    2.4138552  -2.3977964  -3.1591793
O   -0.1472516   2.1159862  -2.0494159
H   -0.5758951   2.9385047  -1.8136634
H    0.2342630   1.8011943  -1.2301456
O    2.6217310   0.1942766  -5.6557106
H    2.9084538   0.6615017  -6.4401479
H    2.6303275   0.8570942  -4.9654569
O    0.7448772  -4.6365138  -1.2783967
H    0.6170816  -3.7384052  -0.9735681
H    0.8004460  -5.1560627  -0.4766285
O    2.6503537  -4.3740633  -3.4947831
H    2.1856226  -4.6635793  -2.7098902
H    3.3950125  -4.9709186  -3.5661863
O    3.6715699   0.3759407  -1.3608645
H    4.6091882   0.2086008  -1.2674813
H    3.3564752  -0.3323659  -1.9219957
O    0.1700948  -1.8446572  -0.7889669
H    0.3798375  -1.0080666  -0.3742676
H   -0.7239295  -1.7344334  -1.1121116
O   -2.3970208  -1.9162733  -2.1833537
H   -2.2518796  -2.7799971  -2.5690563
H   -3.3329776  -1.8967633  -1.9847195
O    0.4347012  -0.9624790  -5.5104687
H    0.5264668  -1.9244454  -5.3748757
H   -0.1216758  -0.5583512  -4.8181458
H    1.3064187  -0.5272063  -5.5636835
43
   Energy =    -834.2379599      kJ/mol
O   -0.0325480  -1.0539378  -3.6570344
H    0.6455552  -0.5551476  -3.2018030
H   -0.1400887  -0.6032428  -4.4943875
O    1.2702254  -2.7630382   1.7666918
H    1.2929705  -3.3181682   2.5458995
H    0.4710738  -3.0243159   1.3095900
O    1.7493141   0.0269746  -1.6833817
H    2.5201787   0.5438656  -1.9167110
H    2.1053555  -0.7825065  -1.3175592
O   -1.3760790  -0.6172656  -1.0375269
H   -1.3162782  -1.4984108  -0.6689372
H   -1.0563444  -0.7106155  -1.9346929
O    0.7160912  -3.6468507  -2.5308903
H    0.8104248  -4.3486917  -3.1746073
H    0.4799629  -2.8772354  -3.0483716
O    4.2132068   1.4720491  -2.3406911
H    4.7464291   0.7991800  -1.9178762
H    4.1785290   2.1855436  -1.7038439
O    3.5784403   3.3421573  -0.0615311
H    3.8397743   2.6411928   0.5352976
H    4.0462829   4.1142018   0.2561509
O    4.3261747   0.8947839   1.3854198
H    4.7103951   0.2969220   0.7444930
H    4.9324996   0.8745381   2.1255627
O    5.1892781  -0.8813291  -0.7278432
H    4.4998640  -1.5419311  -0.7923758
H    5.9953928  -1.3556967  -0.9303421
O    2.8247328  -2.5584574  -0.7366904
H    2.2739804  -3.0268012  -1.3637287
H    2.4050467  -2.7090163   0.1100958
O    0.8912264   2.9881183  -1.0550528
H    1.7730158   3.2076204  -0.7548571
H    0.4697342   3.8349763  -1.2000602
O    1.5454541   0.1154901   1.7698924
H    2.4751472   0.3119282   1.6561649
H    1.5080512  -0.8387460   1.8322284
O   -0.8733431  -3.4029487  -0.1025992
H   -0.4295195  -3.6538082  -0.9125013
H   -1.5952080  -4.0260639  -0.0220406
O   -0.1059089   1.1025253   0.2305734
H    0.2754985   1.8162230  -0.3147243
H   -0.5478657   0.4312115  -0.3227778
H    0.5690746   0.6979050   0.8075182
43
   Energy =    -834.2347289      kJ/mol
O   -2.1665932   0.7830116   2.7226725
H   -3.0900803   0.9447617   2.9146614
H   -2.1503136  -0.0976889   2.3485699
O    3.2192537   1.1227344  -0.7188238
H    3.0581041   0.1897321  -0.8580669
H    4.1618721   1.2250732  -0.8486261
O    1.2767355  -3.8674663  -2.3678638
H    0.3904265  -3.6010780  -2.6114720
H    1.6551281  -4.2097283  -3.1775100
O   -0.3955230   1.8416208   0.6115159
H   -0.5461857   1.2090490  -0.0906272
H   -1.0313070   1.6059392   1.2868559
O    2.2327923  -1.5294905  -0.8202493
H    1.9840682  -1.8515678   0.0459226
H    2.1089305  -2.2808107  -1.3999281
O    0.7624632  -5.0928422   0.2545448
H    1.1840616  -5.9352850   0.4230565
H    1.0506615  -4.8525129  -0.6258158
O    0.2428570   1.2793900   4.2579251
H   -0.6335825   1.1549925   3.8942901
H    0.0968350   1.7449016   5.0812281
O   -1.6504874  -1.6308024   1.1878347
H   -1.3190954  -1.2246533   0.3871641
H   -1.9801543  -2.4836111   0.9051896
O    1.1582740  -2.5238772   1.7646833
H    1.1473055  -3.4481774   1.5168930
H    0.2460749  -2.2446179   1.6888002
O   -2.0611430  -4.3188463  -0.0274855
H   -1.2152155  -4.7355915   0.1355524
H   -2.7061391  -4.9824813   0.2162764
O    2.3094590  -0.1626289   2.9611255
H    1.9828716  -1.0141427   2.6710978
H    1.6574689   0.1418387   3.5920453
O   -0.5079006  -0.3906410  -1.2502766
H    0.4021943  -0.6794450  -1.1856956
H   -0.9140981  -1.0117770  -1.8544660
O   -1.4972536  -2.9129988  -2.5415757
H   -2.1555983  -2.9971936  -3.2310282
H   -1.8518927  -3.4162351  -1.8088850
O    1.9630890   1.6884538   1.3375066
H    2.0853032   0.9965712   2.0146682
H    2.5169455   1.5179125   0.5524306
H    1.0229892   1.7841944   1.0941308
43
   Energy =    -834.1541526      kJ/mol
O    3.5605012  -1.6619005   1.1128637
H    4.4496224  -1.7708649   1.4496744
H    3.1781035  -0.9782740   1.6626619
O    0.8996443  -2.0923163  -2.7607644
H    0.4318806  -1.6740185  -3.4833122
H    1.5420930  -1.4401840  -2.4817764
O   -2.0641134  -4.0876183  -1.1920599
H   -2.5189488  -3.6538112  -1.9137160
H   -2.4484713  -3.7063931  -0.4028910
O   -3.3596262  -2.4707429  -3.3159021
H   -3.7476352  -1.8827457  -2.6681679
H   -4.1049480  -2.7986680  -3.8187060
O    0.9349551   1.6333636  -0.0666658
H    0.2012201   1.1293470  -0.4180226
H    0.7862871   2.5245979  -0.3820237
O   -0.5956243  -1.3677465   1.7604413
H    0.0391260  -0.7981634   2.1946284
H   -0.6700072  -1.0124516   0.8749561
O    2.7152676  -0.3335897  -1.4668405
H    3.1207030  -0.7971495  -0.7343204
H    2.2620608   0.4053791  -1.0614026
O    1.2733545  -3.4989822   0.9142877
H    2.1226327  -3.0604723   0.9621076
H    0.6578816  -2.8711190   1.2922192
O   -3.8972030  -0.8747060  -0.9723823
H   -3.8193188  -1.3943610  -0.1725423
H   -4.5592078  -0.2151275  -0.7660883
O   -3.1170208  -2.7025418   1.1662337
H   -2.3276344  -2.3268056   1.5555187
H   -3.5493981  -3.1547372   1.8904026
O    1.8285004   0.3464773   2.3842002
H    1.6049403   0.9285669   1.6582224
H    2.0124138   0.9354891   3.1157002
O   -1.0729253  -0.9709943  -4.4533499
H   -1.1277025  -0.8001343  -5.3933805
H   -1.8572647  -1.4828620  -4.2567424
O   -0.9741937  -0.3874455  -0.9439789
H   -1.9104130  -0.4834425  -1.1175565
H   -0.5504864  -0.9322904  -1.6069022
O    0.3883505  -3.9791843  -1.3317522
H    0.6397126  -3.2699101  -1.9529872
H    0.7779012  -3.8320293  -0.4492664
H   -0.5810691  -4.0775397  -1.2794318
43
   Energy =    -834.1342939      kJ/mol
O   -1.7483615   0.5745980  -0.6704891
H   -0.9938770   0.4370911  -0.0980415
H   -2.4860855   0.6879594  -0.0715201
O    0.3126873  -0.8071527  -4.3163577
H    0.0104219   0.0712720  -4.0864514
H   -0.1029355  -0.9907767  -5.1586113
O    0.8335197  -0.1271737   0.4463349
H    1.1533744   0.3049128   1.2380706
H    1.3421889   0.2652595  -0.2629627
O    3.1253773  -0.9571743  -3.5273792
H    2.2665035  -1.0368528  -3.9419132
H    3.7470897  -1.0033015  -4.2534627
O   -0.4680945   1.6903570  -3.0447788
H   -1.0076662   1.4709497  -2.2854540
H   -0.8201995   2.5239970  -3.3560949
O    3.8760819   1.7087157   0.5958002
H    3.4244711   1.6833474  -0.2475594
H    4.3059149   0.8563331   0.6631701
O    2.8990827  -1.3650759   3.3845095
H    2.6304045  -0.4474394   3.3444291
H    3.1899250  -1.4903672   4.2875953
O    2.0500782   1.3011261   2.7837350
H    1.8137266   2.0851530   3.2790036
H    2.6851930   1.6085161   2.1372122
O    2.1850442   1.2193731  -1.7845705
H    2.5546072   0.5863304  -2.3998195
H    1.3925072   1.5381921  -2.2159529
O    3.2245727  -2.3472400  -1.0030048
H    3.7915025  -1.8787134  -0.3906938
H    3.3062894  -1.8624820  -1.8240915
O    0.6575956  -2.7753952   2.1502469
H    0.4433451  -3.5381960   2.6869804
H    1.3779391  -2.3500529   2.6150485
O    4.7833752  -1.0965746   1.0926744
H    4.2761176  -1.2737271   1.8846075
H    5.6770134  -1.3546084   1.3177978
O   -0.7561814  -1.9786798  -1.8006622
H   -0.4308535  -1.6944569  -2.6546120
H   -1.1831175  -1.2033550  -1.4367278
O    0.9577833  -2.9757042  -0.3161598
H    0.8100344  -2.8451323   0.6395111
H    0.2741195  -2.5235322  -0.8456215
H    1.8540579  -2.6925482  -0.5782669
43
   Energy =    -834.0520286      kJ/mol
O    3.6087550   0.6025656  -2.3008370
H    4.4594310   0.9754808  -2.5313495
H    3.7003680   0.3456976  -1.3835164
O    3.0475315   2.7800810   0.5382956
H    3.2737552   1.8711993   0.7347849
H    2.6025948   3.0919468   1.3260915
O    0.0288716   4.7282570  -1.2461977
H   -0.7708270   4.4135221  -1.6672384
H   -0.2432827   4.9611781  -0.3587682
O   -0.9416117   5.0465534   1.5434471
H   -1.4872190   5.7572276   1.8797597
H   -1.5606877   4.3470243   1.3354684
O    0.8918646  -0.9700268   0.9021043
H    0.5055344  -0.2488119   1.3985410
H    0.4937572  -1.7569866   1.2736632
O   -2.1822913   3.1814703  -2.3830946
H   -2.9261694   3.4252455  -2.9336128
H   -1.5388044   2.8237155  -2.9944762
O    3.6089785  -0.0540936   0.5503893
H    4.2471570  -0.5938309   1.0165044
H    2.7661395  -0.4698759   0.7309405
O    0.0174730   2.5008273  -4.1073500
H    0.4801563   1.6680607  -4.1983185
H    0.3036994   3.0174692  -4.8603485
O   -2.3567715   2.7301033   0.4957357
H   -3.2044781   2.3324680   0.6935511
H   -2.3081468   2.7276564  -0.4600262
O    0.1420888   0.6783314  -1.4144128
H    0.4281170   0.2341940  -2.2123984
H    0.3577291   0.0676323  -0.7098583
O    1.3628303  -0.0624916  -3.9432176
H    2.2101252   0.0691429  -3.5182295
H    1.5023316  -0.8047044  -4.5310194
O    1.4363933   3.8036930   2.6994514
H    0.7267585   4.3774903   2.4113082
H    1.7061772   4.1621939   3.5447591
O   -0.1799199   1.4112742   1.9812526
H    0.3360798   2.1505722   2.3022417
H   -0.8750038   1.8125510   1.4600171
O    1.5286411   2.7533033  -1.4180202
H    0.9293808   3.5224334  -1.3791409
H    2.1477642   2.7477814  -0.6638043
H    1.0289359   1.9169425  -1.4726185
43
   Energy =    -833.8431603      kJ/mol
O   -0.5614066   2.8134718  -3.0643143
H   -0.7901048   3.4987112  -3.6920048
H   -0.8886149   3.1379356  -2.2255598
O   -2.1528176  -0.8580491   0.9265484
H   -2.2150767  -1.6776772   0.4364619
H   -2.8181384  -0.2930811   0.5341065
O    2.4011809  -1.7365838   0.2521859
H    1.8735281  -2.4582325   0.5937366
H    2.3861437  -1.0788817   0.9472060
O    0.5197904  -3.6540081   1.5520844
H    0.8366945  -4.4151984   2.0378955
H    0.2119449  -3.0498846   2.2274489
O   -0.6102497  -1.7960746  -2.4363734
H   -1.0148556  -2.3860943  -1.8007461
H   -1.2505088  -1.0944962  -2.5534520
O    0.1172681   0.7969499   0.0506159
H   -0.5924633   0.1904780   0.2611497
H    0.7238745   0.7207555   0.7868729
O   -2.3750063   0.3991827  -2.8214793
H   -1.8135574   1.1509277  -3.0099092
H   -2.9142393   0.6819431  -2.0831531
O    1.9231745   1.4099287  -2.5168148
H    2.5385656   1.6848714  -3.1961907
H    1.1202311   1.8930326  -2.7110923
O   -0.4624526  -1.4089016   3.1888720
H   -1.1210999  -1.1675111   2.5378991
H   -0.9427579  -1.4386120   4.0160813
O    1.8502939   0.1938283   2.3779048
H    1.1629155  -0.2506642   2.8736755
H    2.3866161   0.6233239   3.0440454
O   -1.4983828   3.2014637  -0.2988488
H   -1.2771177   3.9214137   0.2915450
H   -0.8832294   2.5053503  -0.0689277
O   -1.7206242  -3.4580752  -0.3354669
H   -2.1789524  -4.2807885  -0.5055530
H   -0.9957496  -3.7020904   0.2397415
O   -3.7370729   1.2552039  -0.3105185
H   -4.6301277   1.5918605  -0.2400440
H   -3.1813417   2.0286802  -0.2169852
O    1.6591601  -1.0012758  -1.9941090
H    1.9458860  -1.2258061  -1.0888135
H    0.7457553  -1.3011408  -2.1613158
H    1.7567042  -0.0464889  -2.1703269
43
   Energy =    -833.7769747      kJ/mol
O    2.9835208  -1.3075743   1.7716307
H    3.7058020  -1.9182977   1.6261034
H    3.1150554  -0.6208398   1.1182199
O   -1.4058350   2.0759115  -1.2756936
H   -0.5679498   1.8471013  -1.6774963
H   -2.0334655   1.4695997  -1.6685259
O    1.2370362   1.1232647  -2.3130705
H    0.8616800   0.2520367  -2.1868933
H    1.5061708   1.1375263  -3.2313375
O   -1.1374199  -0.4003917   3.3424187
H   -1.8488634  -0.5415257   3.9667428
H   -0.3529591  -0.3270110   3.8856385
O   -3.0224165  -0.5117875   0.8573101
H   -2.8116559  -1.4452511   0.8660867
H   -3.3059303  -0.3385826  -0.0401704
O    0.1577600  -2.0140427   1.2814148
H   -0.2554625  -1.4780823   1.9580572
H    1.0969175  -1.8985687   1.4245933
O    0.8408065   1.6083766   1.8948197
H    1.1091953   1.1204433   2.6731125
H    1.5585870   1.4834042   1.2743164
O    1.6339306  -0.1638085   4.1109825
H    2.1454588   0.0221584   4.8981333
H    2.2355902  -0.6435279   3.5420130
O   -0.0236490  -1.2771728  -1.5536600
H   -0.8111059  -1.7202532  -1.8690054
H    0.0077998  -1.4806808  -0.6190763
O   -2.2717087  -3.3785024   0.5115308
H   -2.5247186  -4.1429719   1.0286612
H   -1.3896401  -3.1650302   0.8152341
O    3.0006930   1.0235460   0.0199861
H    2.5080392   1.0818412  -0.7983935
H    3.7134166   1.6536793  -0.0839771
O   -3.4635146   0.1538346  -1.9820003
H   -4.2898143   0.3769962  -2.4101112
H   -3.2754137  -0.7378355  -2.2742223
O   -2.6087398  -2.5898699  -2.2788592
H   -2.6030876  -3.0416720  -1.4352395
H   -2.7123751  -3.2888091  -2.9243008
O   -1.5076013   1.4875465   1.1332289
H   -1.9952784   0.6476151   1.2274192
H   -0.6180412   1.4273896   1.5297761
H   -1.4613886   1.7678961   0.1997118
43
   Energy =    -833.7154266      kJ/mol
O    1.7587570   3.5317763   2.0092061
H    2.3195101   3.9622718   2.6542494
H    0.8938875   3.9171036   2.1483995
O   -2.3964776   1.9280930   1.7333910
H   -3.1121924   1.4316516   1.3369700
H   -1.9975988   1.3189924   2.3544735
O   -1.0732600  -1.4987500  -0.5121077
H   -1.7463330  -1.2215189  -1.1333701
H   -1.5525603  -1.6766273   0.2968931
O   -3.4027710  -0.6228889  -2.1464832
H   -3.8566328  -1.1457980  -2.8071092
H   -2.8068823  -0.0672782  -2.6485437
O    1.9388156   1.0634334  -2.1634570
H    1.9389398   1.9594286  -1.8272370
H    2.8242594   0.9347968  -2.5030056
O   -1.0027377  -0.0394287   3.4530629
H   -1.5199321  -0.7593180   3.0923407
H   -1.0222310  -0.1810422   4.3993276
O    1.6740655   3.6300207  -0.9063862
H    1.6561745   4.5270803  -1.2392756
H    1.8486115   3.7252600   0.0297304
O    1.3589382   0.6451384   1.9269024
H    0.6165236   0.4543309   2.4998460
H    1.4821041   1.5912561   2.0013524
O   -4.3695562   0.1231847   0.4767784
H   -5.2980162   0.3549579   0.4670562
H   -4.1510519  -0.0294403  -0.4423585
O   -2.7400356  -1.7984747   1.9300319
H   -3.1589319  -2.6281259   2.1581898
H   -3.4424393  -1.2724205   1.5482633
O   -0.9344696   4.4045043   1.9963773
H   -1.5591989   3.6801366   1.9671208
H   -1.4595925   5.1637764   2.2485735
O   -1.3072483   0.9702015  -3.2548272
H   -0.9873328   1.3214055  -2.4240679
H   -0.5154948   0.8095038  -3.7678125
O   -0.6240554   1.8456215  -0.6035094
H   -1.1802764   1.9380537   0.1697471
H   -0.0470557   2.6086273  -0.5762194
O    1.1245406  -0.4107859  -0.2878714
H    0.2297859  -0.7748188  -0.4260004
H    1.3837721   0.1801017  -1.0198800
H    1.1942388   0.0411054   0.5741739
43
   Energy =    -833.6056854      kJ/mol
O    3.2991869   1.2857387  -1.3894866
H    3.2227280   2.1496738  -1.7939881
H    2.5890714   1.2575562  -0.7485553
O    5.1661843  -3.9229287   0.0074706
H    5.4801432  -4.7985307  -0.2174784
H    4.2331227  -4.0410491   0.1843744
O    0.3890701  -3.7704865   2.6688527
H    0.7244754  -3.1229776   3.2886001
H    0.3087947  -4.5742467   3.1820551
O    3.6021946  -1.3041549  -2.6978789
H    3.3536690  -0.4277782  -2.4045359
H    2.8107477  -1.8293445  -2.5810931
O    1.3084070  -2.9913250  -2.1565370
H    0.6413015  -2.4085078  -1.7943969
H    0.8577666  -3.4673303  -2.8538127
O    1.3591262  -1.4501527   4.1626667
H    0.7216517  -0.7777228   3.9232601
H    1.5423918  -1.2880338   5.0878599
O    5.3531954   0.0834406   0.4391440
H    4.7725913  -0.2787761   1.1081352
H    4.8004965   0.6876174  -0.0561797
O    1.5079413   0.6642910   0.7697091
H    0.8457284   0.8214185   1.4424916
H    2.0947354   0.0156027   1.1579453
O    2.3853635  -3.7017049   0.4794946
H    1.6615309  -3.8512991   1.0873920
H    1.9608126  -3.5255811  -0.3599029
O   -0.5812766   0.3434617   2.9008029
H   -1.1831286   1.0093511   3.2327919
H   -1.1506432  -0.3325483   2.5338105
O    3.3378895  -1.3348127   1.9740905
H    3.0729753  -2.1154697   1.4880387
H    2.8604979  -1.3941630   2.8013909
O   -0.3363524  -1.1724034  -0.7459826
H    0.2563840  -0.5516362  -0.3227061
H   -0.9181024  -1.4646124  -0.0445326
O   -1.8022935  -2.0284279   1.7029400
H   -2.6796190  -2.4107167   1.7003864
H   -1.2346523  -2.7333643   2.0139053
O    5.5036686  -1.8023181  -1.2012142
H    5.5334906  -1.0821066  -0.5434972
H    5.4222185  -2.6735909  -0.7694326
H    4.7891543  -1.6601979  -1.8504112
43
   Energy =    -833.5818867      kJ/mol
O    2.0677221   2.7536818   2.4933779
H    2.7280416   3.4457611   2.4641261
H    1.9632467   2.5614042   3.4250246
O    2.3170659  -0.8740753   5.1860657
H    2.9124964  -1.1293572   4.4816902
H    1.6406735  -1.5510863   5.1852066
O    0.3033983  -3.0637803   1.3280092
H    0.9912978  -3.4801966   1.8468956
H   -0.3081170  -2.7153021   1.9764405
O   -1.5121439  -1.7573029   3.1487539
H   -2.3061227  -1.7012884   2.6174241
H   -1.2771470  -0.8465346   3.3251876
O   -1.2937041   0.3181431   0.0133709
H   -1.1772774   1.1675105   0.4386604
H   -2.0838471  -0.0440332   0.4138126
O    3.9623918  -1.7163262   2.8279845
H    3.5672381  -2.5872823   2.8617534
H    4.9050381  -1.8811266   2.8174880
O   -0.6231172   2.7718911   1.3422176
H    0.2898032   2.9042233   1.5970035
H   -0.9481581   3.6512647   1.1501195
O    2.6095901   0.2232070   1.1701911
H    2.4767136   1.0331230   1.6623609
H    3.1041615  -0.3402307   1.7649923
O    0.3034620  -3.0717516   5.0037426
H   -0.1082232  -3.3858546   5.8085444
H   -0.4119702  -2.6737017   4.5081982
O    2.3344870  -4.1075918   3.2052914
H    2.5769025  -5.0273347   3.3109281
H    1.7413344  -3.9307751   3.9351935
O    1.5260486   1.8597672   5.1687535
H    1.8404554   0.9617069   5.2711609
H    1.5650993   2.2293430   6.0506492
O   -3.6208642  -1.0974067   1.1417910
H   -3.9110017  -1.7571673   0.5121979
H   -4.4279504  -0.6754824   1.4358028
O   -0.8951808   0.9663768   3.6958037
H   -0.8847196   1.5996447   2.9783683
H   -0.1752422   1.2373518   4.2651122
O    0.7888635  -0.9890768   0.0734765
H   -0.0271567  -0.4560381   0.0269315
H    1.5178177  -0.4863311   0.4834253
H    0.6349523  -1.8330976   0.5383697
43
   Energy =    -833.5614833      kJ/mol
O    0.8954363  -1.9819132   3.6745329
H    0.9823281  -2.9059666   3.9078276
H    1.2966827  -1.9147186   2.8083127
O   -1.2552620   3.3697496   3.0228338
H   -1.4772477   2.8653048   3.8052077
H   -1.5416490   4.2607012   3.2229315
O    1.9708012  -1.5526885   1.0544911
H    2.3197261  -1.9664134   0.2652292
H    2.2271195  -0.6339354   0.9767420
O   -1.7557439  -0.7814219   3.4600534
H   -1.7238707  -0.0500484   4.0764367
H   -0.9133330  -1.2225258   3.5678606
O    1.2217497   0.3704680   5.3570154
H    1.2519134  -0.4607212   4.8836594
H    1.9135119   0.2971705   6.0142397
O    2.4182523  -2.4122781  -1.6783464
H    2.7561503  -3.1086003  -2.2412066
H    1.8403463  -1.9037790  -2.2469452
O    0.2671913  -0.6512503  -2.7308088
H    0.3562543   0.2357311  -2.3826953
H   -0.1774368  -0.5356479  -3.5703285
O    2.6755434   1.2841966   0.7088585
H    3.6003914   1.5292563   0.6875695
H    2.3484192   1.6542287   1.5285641
O    1.5188539   2.2698013   3.0974913
H    1.4756597   1.6819814   3.8514497
H    0.6636048   2.6988140   3.0788293
O   -1.6858362   2.0040444   0.5158918
H   -1.4958057   2.5371636   1.2875935
H   -0.9026706   2.0827099  -0.0284561
O   -0.7106142  -1.7881977  -0.1891680
H   -0.5409507  -1.5232712  -1.0929818
H    0.1508497  -1.7835695   0.2276170
O    0.6435435   1.9011660  -1.2673669
H    0.9024094   2.6779697  -1.7627615
H    1.3766024   1.7403805  -0.6735453
O   -1.4381785   1.5204525   5.2780172
H   -1.9080274   1.5887312   6.1089392
H   -0.5588569   1.2329081   5.5228905
O   -2.2144573  -0.3299875   1.0880642
H   -1.6655414  -0.9245813   0.5427796
H   -2.0820930  -0.4989455   2.0399668
H   -2.0493504   0.6061924   0.8678539
43
   Energy =    -833.4142611      kJ/mol
O    2.8123049   3.2840938  -3.7902851
H    3.5607604   3.3751148  -4.3796753
H    2.1432214   2.8486949  -4.3181169
O    0.7402698  -1.2303313  -4.5226119
H    0.6970593  -0.3484723  -4.8918122
H   -0.1689820  -1.4505321  -4.3210575
O    0.5055469  -1.8536833  -0.4038077
H    0.5262610  -1.2066015   0.3009669
H   -0.4219518  -2.0654651  -0.5074698
O   -2.4033700  -2.2861469  -0.6634938
H   -2.5919847  -1.6465024   0.0228958
H   -2.7910490  -3.1009875  -0.3447602
O   -0.7704223   0.8920143  -2.5489037
H   -1.2952444   1.3105854  -1.8668396
H   -1.2738384   0.1167606  -2.7967044
O    0.6359094   2.6566058   0.1609282
H   -0.2979453   2.6484404  -0.0481172
H    0.9594484   3.4730414  -0.2193437
O    0.5557043   1.7810639  -4.9464132
H    0.0448017   1.6421528  -4.1492096
H   -0.0388309   2.2472151  -5.5338501
O    2.5144371   1.2858725  -1.6603451
H    2.7195417   1.9245507  -2.3428944
H    1.8585308   1.7200270  -1.1152322
O   -2.3969731  -0.1882610   1.4148405
H   -2.8666252  -0.2122499   2.2483287
H   -1.4793274  -0.0716346   1.6601483
O    0.4775693   0.2106494   1.6605967
H    1.1133076   0.1690306   2.3747086
H    0.6506008   1.0498306   1.2343500
O    1.7987353   4.7510100  -1.4364685
H    2.1727433   4.4686058  -2.2708648
H    2.2591267   5.5643300  -1.2305521
O   -1.9545759  -1.6248728  -3.4479685
H   -2.7110277  -1.8389313  -3.9936891
H   -2.1822116  -1.9597818  -2.5808646
O   -2.1906085   2.1580813  -0.3621910
H   -2.4367373   1.4732471   0.2593185
H   -2.9268710   2.7693099  -0.3492160
O    1.8365411  -0.9816095  -2.2896214
H    1.3867248  -1.0500208  -3.1528541
H    2.1013374  -0.0618180  -2.0997470
H    1.2848434  -1.3469386  -1.5724395
43
   Energy =    -833.2169785      kJ/mol
O   -0.5310251  -0.0556756  -3.5163373
H   -0.2342003  -0.2364910  -4.4079942
H    0.1879571  -0.3535809  -2.9594096
O   -0.2145377   3.7075823   1.4430169
H    0.4647600   3.2183584   1.9067688
H   -1.0339424   3.2911492   1.7094953
O   -2.6986899   2.3108808   2.0989816
H   -3.2452685   2.5396173   2.8505019
H   -2.2984416   1.4754557   2.3392260
O    2.3149934   1.6863313  -0.5718385
H    1.8759927   0.8426456  -0.6782539
H    2.4346078   1.7766698   0.3733507
O    0.7752773  -0.7308920  -0.8945303
H    1.0299667  -1.4145004  -0.2751240
H   -0.1700948  -0.6405815  -0.7763487
O   -1.7017770  -2.6436225   1.0687355
H   -2.3967312  -3.2783816   1.2418562
H   -1.9985946  -2.1691161   0.2924661
O   -1.2397994   2.5318931  -2.3519002
H   -2.0321682   2.3269169  -1.8559288
H   -1.0271784   1.7192394  -2.8104170
O   -2.2149311  -0.8122019  -1.0854085
H   -2.6953820  -0.0021585  -0.9155617
H   -2.0167197  -0.7815201  -2.0211553
O   -1.2925409  -0.0925935   2.5645983
H   -0.3869995  -0.1885623   2.8589384
H   -1.5006029  -0.9308081   2.1523388
O    1.1915732  -2.6987650   1.3225114
H    0.2559641  -2.8978735   1.2934826
H    1.6205345  -3.5490799   1.2286606
O   -3.4762612   1.8059310  -0.6543831
H   -4.3752315   2.0890042  -0.8204349
H   -3.3163272   2.0399563   0.2596763
O    2.1023556   2.1603999   2.3242819
H    2.0050272   1.2935033   2.7178157
H    2.7950432   2.5789876   2.8349867
O    1.6058285  -0.5254476   3.2428860
H    1.8435516  -0.8674480   4.1044977
H    1.6214575  -1.2908425   2.6686232
O    0.5402708   3.4112055  -0.8978894
H    1.2764846   2.7724693  -0.8510833
H   -0.1650831   3.0961228  -1.4940307
H    0.1897969   3.6139063  -0.0100459
43
   Energy =    -833.1898438      kJ/mol
O    1.7390749   2.8002798  -1.0323279
H    0.9316717   3.2231409  -1.3241152
H    2.1744415   3.4608450  -0.4938478
O    1.9436838  -1.2593160  -3.4107714
H    2.1945257  -0.3447216  -3.5390159
H    1.4917765  -1.4994892  -4.2194419
O   -1.5961464  -2.5384898  -2.0547448
H   -2.3644808  -1.9793188  -1.9414251
H   -1.7380968  -2.9732684  -2.8953808
O   -2.1242206  -3.5907100  -4.7500774
H   -2.4405786  -4.4774126  -4.9219123
H   -2.8659588  -3.0257001  -4.9655758
O    0.1744121   2.7327795  -4.6905399
H    1.0235134   2.3625524  -4.4501025
H   -0.3539014   1.9760581  -4.9437368
O   -1.7454578   0.8660543  -1.9037372
H   -1.7760036   1.8201496  -1.9717094
H   -2.6632448   0.6000811  -1.8510447
O    2.6726484   1.5450376  -3.5163824
H    2.5050690   1.9661420  -2.6735067
H    3.5517736   1.8353421  -3.7586910
O    0.3875110   0.3077753  -0.0659853
H    1.0007808   1.0300224  -0.2005609
H   -0.4114454   0.5852442  -0.5137920
O   -4.0267331  -1.3478965  -5.0003654
H   -4.6283246  -1.0775775  -5.6938108
H   -3.2825223  -0.7519319  -5.0829956
O   -4.0508598  -0.8531320  -2.0887194
H   -4.2916872  -0.9940108  -3.0041464
H   -4.8602575  -1.0065102  -1.6016858
O   -0.8602622   3.6496648  -2.1645562
H   -1.2561037   4.5195071  -2.2149071
H   -0.5670322   3.4678121  -3.0571911
O    0.2582929  -2.1222266  -5.5761654
H    0.5452873  -2.3155194  -6.4684228
H   -0.4296868  -2.7640937  -5.4014033
O   -1.4802941   0.1232810  -4.7883433
H   -1.4246125   0.2295968  -3.8388972
H   -0.8599965  -0.5776597  -4.9877532
O    0.6346334  -1.7703818  -1.3993291
H    0.5731036  -0.9749688  -0.8374413
H   -0.2503219  -2.1049148  -1.6383426
H    1.1765268  -1.6025251  -2.1932820
43
   Energy =    -833.1045978      kJ/mol
O    0.1968258  -1.3044910  -4.0675774
H   -0.2527762  -1.6752661  -4.8266789
H    0.2924892  -0.3753678  -4.2759757
O    0.0396004   2.5378018  -0.9465546
H    0.3641853   3.0267421  -0.1906226
H    0.8248154   2.1615558  -1.3437040
O   -1.0167029   0.2559455   2.2435934
H   -0.5234897  -0.5432089   2.4278330
H   -0.6148063   0.9199848   2.8033988
O    0.4905121   2.1655789   3.9183105
H    0.1967769   2.4519338   4.7829328
H    1.1964907   1.5450944   4.0984338
O    2.5709817   1.3078227  -1.9087530
H    2.8466838   1.3115234  -0.9923329
H    2.7191730   0.4083186  -2.1999281
O    1.8740310  -1.5506058   0.1134742
H    2.0918956  -0.6520034   0.3602535
H    2.3370754  -1.6913212  -0.7121409
O    0.8216702   1.4724265  -4.2797938
H    0.8912419   2.2208556  -4.8721323
H    1.4884062   1.6324384  -3.6121782
O   -0.7094690  -1.4105880  -1.2954389
H    0.1409245  -1.5597069  -0.8825883
H   -0.5204849  -1.3919449  -2.2334094
O    2.4762348   0.0316732   3.8326156
H    3.1793897  -0.2593096   4.4129203
H    2.0053841  -0.7700649   3.6059729
O    0.7395250  -2.0500352   2.7176937
H    1.0930857  -2.1124323   1.8305901
H    0.4536188  -2.9395376   2.9248036
O    2.7628913  -1.5384887  -2.6844887
H    3.4726801  -1.9612976  -3.1674832
H    2.0101926  -1.5868502  -3.2735195
O    2.6497100   1.1201655   1.0693135
H    2.7950145   0.7881655   1.9550414
H    2.1829412   1.9458789   1.1964966
O    1.1208044   3.6289361   1.4915952
H    0.8345389   3.3356416   2.3563967
H    1.4123291   4.5301044   1.6285634
O   -1.3799783   0.6740874  -0.1490567
H   -1.2716922   0.5336106   0.8104880
H   -0.8499444   1.4327721  -0.4583256
H   -1.1681217  -0.1348803  -0.6519221
43
   Energy =    -833.0201193      kJ/mol
O    3.5626686  -3.9590092   1.4517680
H    3.2522692  -3.6134712   2.2884921
H    4.2191088  -4.6129040   1.6912655
O   -1.2800503  -1.9844513   2.0261848
H   -1.1072188  -2.8179330   2.4635506
H   -0.4135222  -1.6032952   1.8858274
O    3.4873344  -1.5947290  -0.2256461
H    3.7045614  -2.3943947   0.2531005
H    4.3146418  -1.1169898  -0.2820282
O   -0.1489754  -4.5053093   3.1838371
H    0.5631642  -4.0119504   3.5904149
H   -0.4558086  -5.0947431   3.8725115
O    2.0992862  -2.6442746   3.6261602
H    2.3757376  -2.2323957   4.4445621
H    1.8288533  -1.9140648   3.0698231
O    2.5104494   1.7064313  -1.4507803
H    1.9717577   1.4453654  -2.1974443
H    3.1016518   2.3715906  -1.8027664
O    0.5835190   0.5762900  -3.3361035
H    0.3308779   0.6794406  -4.2533732
H   -0.2300009   0.7017206  -2.8479398
O    0.4051577   1.8909893   0.5168767
H    1.1405726   2.0111948  -0.0835955
H    0.4078204   2.6790839   1.0597866
O    1.3201612  -0.7359182   1.5584346
H    1.9955364  -0.9599955   0.9185057
H    1.0303550   0.1399985   1.3042031
O   -1.9707807  -1.9072142  -0.7574661
H   -1.8798734  -1.9138496   0.1951845
H   -1.9131239  -0.9825318  -0.9972356
O    1.6760570  -1.9584110  -2.4207208
H    2.3386420  -1.7483250  -1.7629244
H    1.3742449  -1.1071698  -2.7371843
O   -1.5866492   0.9316685  -1.4118846
H   -1.0602911   1.3177478  -0.7120694
H   -2.3623104   1.4897720  -1.4640519
O    0.8539349  -4.6089423   0.4248696
H    0.4040460  -4.6578761   1.2681114
H    1.7732537  -4.4698318   0.6514804
O   -0.1015868  -3.3609211  -1.4537314
H   -0.8605042  -2.8102500  -1.1835625
H    0.5971860  -2.8218597  -1.8700426
H    0.2482304  -3.8757363  -0.7022136
43
   Energy =    -833.0072667      kJ/mol
O    2.6195520   0.0501055  -3.9296989
H    3.5133444   0.0771599  -3.5887377
H    2.2892603   0.9398854  -3.8070196
O   -0.7529445   1.4306393  -5.2748616
H   -0.1287285   1.8467415  -4.6806693
H   -1.5983696   1.5203793  -4.8354820
O   -2.3165107  -2.1977241  -5.7017716
H   -2.0435422  -2.7957614  -5.0062927
H   -3.1376579  -1.8214133  -5.3856089
O   -4.7194607  -1.0934489  -4.3687961
H   -4.6025945  -1.6151860  -3.5750808
H   -5.6091369  -1.2941999  -4.6586695
O    0.1548933   1.6047612  -1.0080914
H   -0.5845452   1.0073925  -1.1186923
H    0.2016964   1.7559493  -0.0642678
O    0.4363752  -1.6347741  -2.8942645
H    1.1145384  -1.0123116  -3.1559636
H   -0.2801977  -1.0875760  -2.5734081
O    1.2081530   2.5373153  -3.4652035
H    1.4928692   3.4509222  -3.4546985
H    0.8873041   2.3761095  -2.5781184
O    1.7400579  -1.6601314  -6.0992606
H    2.1733881  -1.0583931  -5.4942918
H    1.7746783  -2.5090162  -5.6587526
O   -3.7188008  -2.5844945  -2.0743994
H   -3.0303349  -3.1586176  -2.4094346
H   -4.1211399  -3.0826039  -1.3631599
O   -1.4531076  -3.8073628  -3.4099080
H   -1.0043197  -4.6208290  -3.6395022
H   -0.7473289  -3.1803912  -3.2529549
O    1.7592575  -3.9459799  -4.1650041
H    1.5340672  -3.2677257  -3.5285201
H    2.4941046  -4.4129046  -3.7677228
O   -1.9248974  -0.2077170  -1.9206747
H   -2.3784841   0.3529744  -2.5497498
H   -2.5174264  -0.9474633  -1.7882506
O   -3.3158153   1.4174073  -3.9664757
H   -3.9081261   0.7036977  -4.2023522
H   -3.8866638   2.1786862  -3.8643102
O   -0.5120331  -0.7024470  -6.4441027
H   -1.2226094  -1.3097085  -6.1639236
H   -0.5858391   0.1607564  -5.9950835
H    0.3685666  -1.0996065  -6.3062836
43
   Energy =    -832.9703238      kJ/mol
O   -0.9670814  -3.3069558   0.8684860
H   -1.6251579  -2.7476960   0.4561572
H   -1.2557333  -3.3864822   1.7774452
O   -0.1378960  -2.2488667  -4.3978270
H   -1.0384853  -2.3086284  -4.7159760
H    0.1029771  -1.3323095  -4.5310728
O   -2.9079905  -2.4188519  -5.2504470
H   -3.0599240  -2.6784879  -6.1589384
H   -3.4216879  -1.6188942  -5.1407477
O    1.1961698  -1.8233648  -0.5830892
H    0.6608048  -2.2130348   0.1078470
H    0.7230403  -1.0303473  -0.8343320
O   -0.4645790   0.1932069  -1.7627053
H   -0.0779116   0.3276115  -2.6277342
H   -0.9966328   0.9746569  -1.6140242
O   -4.6056930   0.3862001  -1.7076936
H   -4.0682384  -0.3381954  -1.3879358
H   -5.3919220   0.3599871  -1.1627091
O   -0.8222154  -5.0225074  -1.5706476
H   -0.9280907  -4.7051305  -0.6740353
H   -1.6597665  -4.8321356  -1.9926878
O   -2.5747486  -1.7167476  -1.1013564
H   -1.8557265  -1.2030209  -1.4687027
H   -2.7222073  -2.4136874  -1.7404042
O   -4.3780309  -0.0003780  -4.6293816
H   -4.5759946   0.1252767  -3.7015494
H   -5.1469514   0.3395404  -5.0866211
O   -2.4161186   2.3804346  -1.6605139
H   -2.5240069   3.1795671  -1.1451513
H   -3.2375135   1.9045112  -1.5394418
O   -3.2186305  -3.9912758  -2.8488982
H   -3.1884357  -3.5987817  -3.7211871
H   -4.0323592  -4.4948938  -2.8407891
O    0.5097425   0.5184698  -4.5319304
H    1.2378596   0.9810332  -4.9463357
H   -0.2543410   1.0667927  -4.7090450
O   -1.9960850   1.8836467  -4.5976333
H   -2.1341470   2.2480798  -3.7235745
H   -2.7544625   1.3186393  -4.7441985
O    0.8360400  -3.3993697  -2.4817879
H    1.0443886  -2.7660501  -1.7692693
H    0.2197234  -4.0900811  -2.1731501
H    0.4901599  -2.9429363  -3.2718644
43
   Energy =    -832.9286252      kJ/mol
O   -3.7768260   4.9548227  -1.3480022
H   -4.3540608   5.6826364  -1.5780857
H   -3.8932196   4.8457461  -0.4043889
O   -0.4717606  -0.5280605  -1.5267821
H   -0.6627495   0.1951513  -2.1237236
H   -0.0900128  -1.2051355  -2.0850736
O   -3.6740920   4.2438958   1.4372761
H   -3.6941457   4.2241692   2.3938638
H   -3.0343567   3.5738728   1.1971527
O   -1.1293231   1.7730515  -3.2237363
H   -0.8786237   1.8741799  -4.1417635
H   -0.9156056   2.6153273  -2.8228029
O   -0.9951386   4.1651404  -1.6377512
H   -1.8354081   4.6183362  -1.5713283
H   -0.3417815   4.8494734  -1.4940012
O   -3.8938693   3.4182943   4.2270211
H   -4.0380232   2.4740777   4.2864009
H   -4.1742197   3.7573997   5.0768814
O   -4.4291023   0.5352323   3.7626317
H   -4.9747317  -0.0498573   4.2878078
H   -3.7120966  -0.0184413   3.4540874
O   -0.0106827   0.2050502   1.2431003
H    0.0670465  -0.0917338   0.3366078
H    0.8892031   0.3856486   1.5141003
O   -2.0243301   2.1719836   0.2851722
H   -1.3412508   1.6181592   0.6627070
H   -1.5573497   2.7526312  -0.3153517
O   -3.0414403  -1.1026655  -0.2303039
H   -2.8152580  -1.1670968   0.6973498
H   -2.2044728  -0.9591656  -0.6716025
O   -5.4477123   1.8245206   1.3370861
H   -4.9982211   2.6671716   1.3983092
H   -5.2150017   1.3694720   2.1461769
O   -2.2338774  -1.0687143   2.6361832
H   -1.4168914  -0.6460282   2.3721350
H   -1.9563291  -1.8648616   3.0889168
O   -3.9881416   2.2612335  -2.4777287
H   -3.9639840   3.1615508  -2.1541604
H   -3.0962906   2.0913761  -2.7803860
O   -4.6926411   0.6774240  -0.7079979
H   -4.0146387   0.0015882  -0.5189364
H   -4.9742491   1.1346985   0.1067307
H   -4.3826860   1.3118240  -1.3815334
43
   Energy =    -832.8528739      kJ/mol
O    3.2774456  -0.6427735  -0.8512270
H    3.8503699  -0.6791468  -0.0855339
H    2.4257754  -0.3821936  -0.5010738
O   -1.4181182   2.7877036  -3.9181305
H   -1.5953138   3.4423319  -4.5933450
H   -2.0730128   2.9581234  -3.2414316
O   -2.8049879  -1.2975739  -2.4518783
H   -3.1725000  -0.7571436  -1.7527923
H   -3.5684457  -1.6508925  -2.9081123
O    3.0093485   1.1470676  -3.2293151
H    2.4132209   1.7970241  -2.8577782
H    3.3727058   0.6930477  -2.4692568
O    0.6881603   2.5064080  -1.8740275
H    0.0398821   2.6147414  -2.5696212
H    0.5158121   1.6343422  -1.5195582
O   -1.4027535   1.2330992   1.4680888
H   -1.2212472   2.1473362   1.2511155
H   -1.3315517   1.1944483   2.4216546
O    1.9235060  -2.5840259  -2.6536291
H    2.4931113  -2.1830873  -1.9973903
H    1.1075798  -2.7618600  -2.1861992
O    0.4475097  -0.0433778  -0.4159472
H   -0.1173432   0.2902308   0.2808296
H    0.0642424  -0.8881049  -0.6513056
O   -3.6260440   0.3651550  -0.2336844
H   -2.9704979   0.5765340   0.4307172
H   -4.4496754   0.3120276   0.2507327
O   -0.8572474   3.8418021   0.3394475
H   -0.6331406   4.7284406   0.6214040
H   -0.2021552   3.6288588  -0.3249023
O   -0.5905019  -2.6843257  -1.2151445
H   -0.8567492  -3.4627676  -0.7262767
H   -1.3895190  -2.3913473  -1.6528505
O   -0.8044812   0.0021600  -4.1121030
H   -1.4797193  -0.4237816  -3.5843924
H   -1.0586797   0.9246583  -4.1273102
O   -3.0396430   3.0250921  -1.5805893
H   -3.3433173   2.2065197  -1.1887062
H   -2.4688240   3.4113273  -0.9166320
O    1.5454156  -0.6447537  -4.1718122
H    2.1152644   0.0862144  -3.8666179
H    1.6762107  -1.4460092  -3.6304547
H    0.6067878  -0.3786204  -4.1901565
43
   Energy =    -832.7491922      kJ/mol
O    2.6212514   0.1494009  -4.8297717
H    2.7111805   0.5899017  -5.6745930
H    2.2169425   0.8036406  -4.2602491
O   -1.2639044   0.6557466  -1.9951087
H   -1.3363776   0.6350167  -1.0410808
H   -0.4727658   1.1669589  -2.1642622
O   -1.0688017  -3.3028458  -1.0360769
H   -1.3625866  -3.0265685  -0.1681988
H   -0.2454312  -3.7632494  -0.8750150
O   -1.7718740  -2.4419169   1.7005357
H   -2.4519946  -2.8744133   2.2165144
H   -0.9508048  -2.7960386   2.0415553
O    1.6227700  -0.9853034  -1.5686136
H    1.6187456  -0.9231935  -0.6136385
H    2.5227944  -1.2241701  -1.7894076
O    2.7643252  -4.0027162  -3.0924828
H    3.1922138  -4.6696938  -3.6290492
H    3.3920742  -3.2810315  -3.0616014
O    1.4695534   1.7216358  -2.6013795
H    1.9112256   2.3984610  -2.0888519
H    1.6320955   0.9113456  -2.1188227
O    0.8255910  -2.1542123  -4.4699067
H    1.3852202  -1.3987111  -4.6484685
H    1.4126296  -2.7996200  -4.0766054
O    0.9520021  -3.3868004   2.0617206
H    1.4779410  -3.7446126   2.7767101
H    1.2668655  -3.8425325   1.2813229
O    1.4703720  -4.6699309  -0.5269624
H    1.4169541  -5.6252864  -0.5440969
H    1.9374643  -4.4416110  -1.3304213
O    4.1671979  -1.4950124  -2.9715704
H    5.0797652  -1.2406128  -2.8360975
H    3.8475697  -0.8923993  -3.6427981
O    1.3632362  -0.5577488   1.2564758
H    0.4781724  -0.1938443   1.2471608
H    1.2594742  -1.4305625   1.6350005
O   -1.4898244   0.3491248   0.8920749
H   -1.7609863  -0.5199775   1.1870049
H   -1.9948565   0.9546045   1.4344662
O   -1.0103352  -1.6557369  -2.8620623
H   -0.2457640  -1.7932122  -3.4525850
H   -1.0108092  -2.2979144  -2.1273560
H   -1.0422032  -0.7383393  -2.5310763
43
   Energy =    -832.6271778      kJ/mol
O   -0.5857458  -0.9807230  -1.2843040
H    0.2947049  -1.3118880  -1.4603365
H   -1.0561904  -1.1006517  -2.1090162
O    3.6536924   0.5486868  -1.1695255
H    4.3500455   0.4377010  -0.5225124
H    3.2147018  -0.3012362  -1.1972648
O    3.1421012   3.6348318   1.3550282
H    2.5886589   3.5154984   2.1265931
H    4.0269789   3.4386571   1.6622061
O    5.6494934   2.6899132   2.6315624
H    5.2271995   2.3496204   3.4200546
H    6.3211634   3.2880393   2.9586034
O    1.8693956  -2.9292276   1.4933586
H    1.9808520  -3.7932682   1.8894176
H    0.9359424  -2.7407639   1.5882153
O    1.6008375   3.0470404   3.7416713
H    0.9894007   2.3571116   3.4847771
H    2.2754602   2.5934975   4.2466806
O    2.1964565  -1.9838529  -1.2510511
H    2.5181312  -2.6635758  -1.8429578
H    2.1586625  -2.4098833  -0.3949431
O   -0.0068899   1.6549907  -0.0778590
H   -0.2771343   0.8865068  -0.5801056
H    0.0624178   1.3401209   0.8231986
O    3.9796444   1.3783214   4.6280851
H    3.7119532   0.6322758   4.0917936
H    4.1179139   1.0092024   5.5001425
O    0.4481253   0.5037806   2.5825437
H    1.3594245   0.2141817   2.5435890
H   -0.0627512  -0.2929300   2.4407393
O   -0.8653742  -1.9405429   1.4910634
H   -1.7253598  -2.2723737   1.7482878
H   -0.9718588  -1.6832686   0.5754641
O    5.5738918   0.3222323   0.9646136
H    6.4418757  -0.0664182   0.8578147
H    5.7312873   1.1291604   1.4544554
O    3.2303424  -0.5315209   2.5254221
H    2.9288180  -1.3877763   2.2225013
H    3.9808409  -0.3303478   1.9667338
O    2.2530573   2.5010458  -0.6162140
H    1.3398422   2.2033103  -0.4442330
H    2.6176586   2.9860682   0.1479881
H    2.8277941   1.7540845  -0.8690221
43
   Energy =    -832.5371963      kJ/mol
O    1.7181222  -1.8563154  -4.5364145
H    1.3741391  -0.9647743  -4.4846326
H    1.0287807  -2.3539755  -4.9757252
O   -0.4567387   0.3774031  -1.7730726
H    0.0895207   0.7355720  -2.4724773
H   -0.6428275   1.1262887  -1.2070403
O    1.2436783  -0.7930427   1.7517053
H    2.1759940  -0.5797440   1.7855051
H    0.8100223  -0.0344857   2.1420707
O    0.0465408   1.6723228   2.8552066
H    0.9129520   2.0496721   3.0061713
H   -0.3719067   1.6811019   3.7158319
O    4.0983211   1.3855348  -3.9378587
H    4.4006424   0.5590037  -4.3137568
H    4.7149288   2.0386864  -4.2680694
O    3.6307199   0.6051674  -1.1709943
H    3.0350735   1.2858345  -0.8583460
H    3.9327226   0.9232461  -2.0215656
O    1.1892159   1.0215213  -4.0700645
H    2.1152436   1.2593742  -4.0282326
H    0.8252017   1.5934397  -4.7455304
O    2.6841716  -2.0710008  -1.7495797
H    2.4656653  -2.1241908  -2.6797824
H    3.1352471  -1.2320671  -1.6569922
O    2.8491091   2.4117997   2.7787961
H    3.4116079   1.6773528   2.5337773
H    3.4269465   3.0076652   3.2551357
O    4.0632429   0.0041137   1.6476158
H    4.1049138   0.1278630   0.6995647
H    4.7888913  -0.5880720   1.8440891
O    4.5795998  -1.2986035  -4.7498991
H    5.1592813  -1.8734900  -5.2492248
H    3.7028818  -1.6500659  -4.9038175
O   -0.9480454   2.4037788   0.2059705
H   -0.8120099   2.1749446   1.1251987
H   -1.6520687   3.0518104   0.2220201
O    1.9989560   2.6657533  -0.0653401
H    2.2859697   2.7399537   0.8445878
H    1.0432253   2.6688783  -0.0161437
O    0.6036593  -1.4606002  -0.5263191
H    0.8271496  -1.2030876   0.3879703
H    0.1444068  -0.7388383  -0.9957151
H    1.3952727  -1.7543160  -1.0154661
43
   Energy =    -832.4948301      kJ/mol
O    1.5054366   2.5304454   2.3988651
H    1.1741445   3.2890163   2.8791431
H    0.9646455   1.8008648   2.7007068
O    4.1741757  -1.0398815  -0.9632943
H    5.0620833  -1.3967761  -0.9534164
H    3.6602301  -1.6617470  -0.4485182
O    0.2298033  -4.6731749   0.8539280
H    0.1335879  -5.4799535   0.3482579
H   -0.5610409  -4.1714100   0.6573354
O    1.3241585   1.8218910  -0.4952376
H    1.2087772   2.1966384   0.3777474
H    0.8255972   1.0053095  -0.4732712
O    2.4018796  -2.6466157   0.5708576
H    2.4504786  -2.4137686   1.4978267
H    1.8594400  -3.4347597   0.5498949
O    0.3559557  -4.1514489   3.7448832
H    0.3438280  -4.5103789   2.8578244
H    0.4701619  -4.9147754   4.3106931
O    4.3065924   1.8190721   1.9518338
H    3.4534618   2.0794143   2.2985924
H    4.5043757   0.9947877   2.3960052
O    0.0537175   0.0584395   2.7370595
H   -0.6552053  -0.4579973   3.1199077
H    0.0609674  -0.1921610   1.8134805
O    2.2490344  -1.8673474   3.4449639
H    1.5942741  -1.1819875   3.3129713
H    1.7447067  -2.6285872   3.7313531
O   -1.7946658  -2.1653671   3.5246222
H   -1.1819055  -2.8593450   3.7670488
H   -2.4544969  -2.1754311   4.2177116
O    4.8667705  -0.8095666   2.9326947
H    4.0624010  -1.2290683   3.2374230
H    5.5231244  -1.0454508   3.5879882
O    0.1576747  -0.7970192  -0.1070077
H    0.8974267  -1.3947981  -0.0008065
H   -0.6136172  -1.3628391  -0.0785830
O   -1.9673088  -2.7412189   0.6453147
H   -2.8469504  -2.7959984   0.2723789
H   -2.1111971  -2.5434109   1.5705279
O    3.7670864   1.3270738  -0.4176615
H    3.9736872   0.4040618  -0.6575586
H    2.8184523   1.5210097  -0.5387723
H    4.0572785   1.5305244   0.4915040
43
   Energy =    -832.4179820      kJ/mol
O    1.9887285   4.3619243  -3.9046931
H    2.7037793   3.7283360  -3.9605455
H    2.3599021   5.1732587  -4.2508403
O   -1.8911686   2.6851535  -1.8622701
H   -1.0480103   3.0484680  -1.5922000
H   -1.9926389   1.8951335  -1.3317765
O   -2.4589806  -0.2870779  -4.4980138
H   -1.6210926  -0.7273593  -4.6392484
H   -2.8987372  -0.8164587  -3.8330165
O   -3.6338905  -1.8290985  -2.3295271
H   -3.0287948  -2.5614684  -2.2140075
H   -4.4983200  -2.2372684  -2.3743642
O    2.2218380   1.2757539  -1.7380166
H    1.6144477   0.5385842  -1.6787782
H    1.7024533   2.0357916  -1.4764185
O    1.9881502   0.6298851  -5.9830331
H    2.3974828   0.5494060  -6.8443236
H    2.6789936   0.9805498  -5.4212316
O    0.7088332   3.8173692  -1.3269444
H    1.1135056   4.1577411  -2.1245900
H    0.9075169   4.4731207  -0.6588381
O    0.0139899   2.7227657  -5.3588782
H    0.5884570   3.3417968  -4.9087234
H    0.5977355   2.0228067  -5.6506824
O   -1.3819741  -3.5773430  -2.0544118
H   -1.1312533  -4.3750175  -1.5888952
H   -0.7066103  -2.9409897  -1.8203401
O    0.2157174  -1.2801014  -4.7172677
H    0.8471108  -0.7294651  -5.1798618
H    0.4464166  -2.1737248  -4.9703811
O    3.7139439   1.9724410  -4.0516860
H    4.6526421   1.8690726  -3.8967280
H    3.3024246   1.6631823  -3.2449257
O    0.2148999  -0.9733634  -1.7979917
H    0.1561188  -0.9649441  -2.7531489
H   -0.5995386  -0.5656531  -1.5042002
O   -2.2880381   0.1190124  -0.6360320
H   -2.4455469  -0.0358031   0.2951363
H   -2.8871219  -0.4786292  -1.0829931
O   -2.0832934   2.1226767  -4.2459921
H   -2.2730250   1.1718736  -4.3562691
H   -2.0377769   2.3680200  -3.3026361
H   -1.2689217   2.3788253  -4.7186147
43
   Energy =    -832.2883856      kJ/mol
O   -2.7833479   1.9412618   3.0574100
H   -2.1781869   1.4386094   3.6023613
H   -3.2108307   2.5430843   3.6664415
O    1.9890871   2.4541087  -1.0782440
H    2.0406342   1.5149391  -1.2547507
H    2.8374044   2.7974344  -1.3581306
O    1.2300755  -2.9862937  -2.4895280
H    0.2788594  -3.0681227  -2.4236252
H    1.4289145  -3.2244770  -3.3948362
O   -1.6037723   2.3011103   0.4906735
H   -2.0960242   2.1907054   1.3039079
H   -1.6596685   1.4487525   0.0591494
O    1.7400564  -0.3657002  -1.1970810
H    1.7121833  -1.1403947  -1.7582608
H    1.8972025  -0.7116185  -0.3187320
O    2.0520991  -4.1249524   0.0954588
H    1.9326157  -3.8604335  -0.8164648
H    2.7485942  -4.7805799   0.0654841
O   -0.7378136   0.1646513   4.2328869
H   -0.7852241  -0.2600796   5.0891621
H   -0.8976110  -0.5408335   3.6063031
O   -0.9608439  -1.6296131   1.9898479
H   -1.0673469  -2.5484805   1.7445090
H   -1.1481010  -1.1439332   1.1867905
O    1.9625492  -1.4560076   1.5410145
H    2.2647676  -2.3290204   1.2912867
H    1.0278982  -1.5665013   1.7144215
O   -0.7939821  -4.3516499   0.8080335
H    0.1464154  -4.4466504   0.6581050
H   -1.0558241  -5.1760387   1.2175126
O    1.5691070   1.2289237   2.7293633
H    1.9102531   0.4047346   2.3826893
H    0.8751297   0.9657788   3.3335169
O   -1.2260085  -0.3074598  -0.6886848
H   -1.5371065  -1.0883844  -1.1460972
H   -0.3003517  -0.2450622  -0.9234554
O   -1.6009562  -3.0902274  -1.7156800
H   -1.5040292  -3.6143564  -0.9208560
H   -2.3799092  -3.4453904  -2.1433980
O    0.7462670   2.8015113   1.0189259
H    1.0757128   2.2069788   1.7190560
H    1.2830583   2.7254015   0.2076010
H   -0.1988170   2.6429696   0.8348976
43
   Energy =    -832.2424574      kJ/mol
O    1.1819820  -0.8394405  -4.8714879
H    1.8625091  -0.7756728  -4.2016613
H    0.8601856   0.0561954  -4.9721592
O   -2.4958098   0.0104060  -4.1356754
H   -1.8995299   0.7491686  -4.2562216
H   -2.8074430   0.0984816  -3.2351319
O   -2.8808706  -2.7184487  -0.1347748
H   -3.5689223  -3.3080918   0.1730518
H   -2.3067554  -2.6042356   0.6223238
O   -3.7970410   1.4936118   0.9688160
H   -4.4745420   1.9702067   1.4480873
H   -3.1303313   1.2983368   1.6270083
O    1.3914270   2.1958985  -2.2324855
H    1.6786059   3.0453569  -1.8981204
H    0.7384391   1.8976088  -1.5996496
O    1.0698361  -1.4063211  -0.5917160
H    0.5715172  -0.5894569  -0.6079138
H    1.8425598  -1.2262610  -1.1268120
O   -0.2050905   1.7622800  -4.6601762
H    0.2901915   2.0831666  -3.9067980
H   -0.2090084   2.4960544  -5.2745142
O   -0.7621436  -3.0837429  -2.1325894
H   -0.1044753  -2.6005829  -1.6327095
H   -1.5288277  -3.1068451  -1.5603018
O   -1.3266230   0.6833660   2.3516906
H   -1.1149108  -0.2497011   2.3313198
H   -0.9838562   0.9885659   3.1914615
O   -0.6369145  -2.1376180   1.7095658
H    0.0555729  -2.0123298   1.0610171
H   -0.2777235  -2.7784747   2.3228649
O    3.0028192  -0.2531664  -2.6029841
H    2.6838181   0.6386346  -2.4659421
H    3.9552825  -0.1650069  -2.6328639
O   -0.5570930   1.0006383  -0.5113211
H   -1.3904728   0.6944133  -0.8684705
H   -0.7231288   1.1094604   0.4248632
O   -3.2044809  -0.0666814  -1.3837640
H   -3.2112972  -0.9559586  -1.0302235
H   -3.6118498   0.4658002  -0.7008547
O   -0.9712092  -1.9380371  -4.3056942
H   -1.6342757  -1.2236536  -4.2589552
H   -0.0958079  -1.5928692  -4.5639913
H   -0.9235055  -2.4329425  -3.4660641
43
   Energy =    -832.0846720      kJ/mol
O    2.8203423   0.1721024  -4.6335970
H    3.0574921   1.0992378  -4.6391852
H    3.4305614  -0.2275830  -4.0141331
O    0.5886867   3.7843464  -4.0102434
H    0.4569913   4.2584083  -3.1894067
H    1.5176270   3.5543141  -4.0077145
O   -2.2534010   1.3229485  -2.2717860
H   -2.3448415   2.0704822  -1.6812918
H   -1.8178528   0.6532436  -1.7448664
O   -2.2557163   3.5752110  -0.3804704
H   -1.5917798   4.1692087  -0.7300506
H   -3.0380036   4.1185001  -0.2871177
O    4.3119073   2.4367747  -1.3521121
H    5.0030996   2.8341979  -0.8228115
H    3.5127331   2.5720699  -0.8433223
O    0.9758189   0.8977650  -2.4052868
H    0.6046190   0.1676040  -1.9103859
H    1.6116121   0.4901904  -2.9930803
O    3.4024093   3.0481685  -4.0688317
H    4.0431664   3.5588854  -4.5632504
H    3.8037046   2.9287934  -3.2082721
O    0.0975715  -0.0516366  -5.4049006
H    1.0439950  -0.0658311  -5.2637190
H   -0.0140119  -0.3411104  -6.3102212
O   -0.7621309   1.7364783   1.3753823
H   -0.9929323   1.7725014   2.3034363
H   -1.3535154   2.3618012   0.9569484
O   -0.7177005  -0.5009981  -0.5325007
H   -0.7233478   0.0506707   0.2494718
H   -0.9302999  -1.3764565  -0.2096612
O    4.3000323  -0.4320539  -2.1873516
H    5.0437701  -0.9483204  -1.8772319
H    4.4303877   0.4329899  -1.7993337
O    0.1287871   5.0142409  -1.3625498
H    0.4527690   5.8716811  -1.0874437
H    0.7000992   4.3882956  -0.9179756
O    1.5792869   2.7273922  -0.2618944
H    1.3513787   2.1377802  -0.9804114
H    1.0307052   2.4394931   0.4675050
O   -0.9817472   1.9045668  -4.3279356
H   -0.5547893   1.1343304  -4.7482074
H   -1.4364525   1.6512808  -3.5025418
H   -0.3412979   2.6243685  -4.1733526
43
   Energy =    -832.0828262      kJ/mol
O   -0.5733689  -3.1201184   3.1512120
H   -0.3131551  -3.0966478   2.2305660
H   -0.8639945  -4.0204839   3.2951913
O   -1.0166955   2.1770926  -0.5158277
H   -1.6970576   2.8357007  -0.3772853
H   -1.4385625   1.3467961  -0.2956296
O    3.2921901   0.3865871  -0.4763364
H    4.0217675   0.9610377  -0.7077982
H    2.9908231   0.0330334  -1.3130138
O   -1.8724103  -0.4391463   2.9505443
H   -1.7128005  -1.3592100   3.1599690
H   -2.0818610  -0.4387987   2.0167448
O   -1.7971744  -0.5887451   0.0203311
H   -2.1010452  -0.8755096  -0.8406450
H   -1.0046342  -1.1015334   0.1777460
O    0.2329543  -2.9860432  -2.3214090
H    0.2016190  -3.8648924  -2.6988922
H   -0.5992747  -2.5868680  -2.5742041
O    1.8251470  -1.4910472   3.8193769
H    1.1710411  -2.1881730   3.7745185
H    2.4074606  -1.6608571   3.0791562
O    0.4814268  -2.4173353   0.5281426
H    0.4802921  -2.7288243  -0.3767467
H    1.4034691  -2.2510156   0.7231475
O    2.1688835  -0.8279271  -2.8387625
H    2.6010646  -0.9465706  -3.6843359
H    1.6138818  -1.6016150  -2.7426825
O   -2.1385721  -1.3749065  -2.8305412
H   -2.8854444  -1.3866589  -3.4287843
H   -1.6457857  -0.5926867  -3.0778163
O    3.2582146  -1.8812951   1.3276623
H    4.0618660  -2.3993189   1.2870791
H    3.4356153  -1.1201465   0.7753644
O    1.2339051   1.5503704   1.2038837
H    1.9086473   1.1914397   0.6279124
H    0.5416670   1.8405744   0.6102177
O   -0.3301373   0.8423684  -3.1505055
H    0.5420480   0.4633115  -3.0434542
H   -0.4385642   1.4126977  -2.3897037
O    0.4232378   0.4872175   3.2495848
H    0.7447591   0.9393869   2.4468691
H   -0.4973445   0.1826516   3.1402527
H    1.0124305  -0.2484887   3.5021198
43
   Energy =    -831.9623477      kJ/mol
O    3.2766755   0.0569852  -4.1545254
H    3.2989200  -0.3550803  -5.0179827
H    3.3247302   0.9954727  -4.3355865
O    0.8165742   4.1535571  -3.1439601
H    1.0396487   4.8229656  -2.4974453
H    1.6534174   3.9191964  -3.5447340
O   -0.5467396   2.5111732   0.3298766
H    0.0346611   1.9875072   0.8808743
H   -0.4527360   3.4035325   0.6626070
O   -0.0032557   5.2457126   1.3452768
H    0.7181893   4.8410540   1.8265457
H   -0.5188437   5.6918585   2.0168229
O    2.9464962   2.3056219  -1.2773857
H    3.5185351   1.5559061  -1.1144473
H    3.3126417   3.0076749  -0.7398819
O    2.1061754  -1.1401074  -0.0247663
H    2.9751697  -0.9987163  -0.3998780
H    2.0722033  -2.0797102   0.1536815
O    3.4348365   3.0103334  -4.0421950
H    3.4464112   2.8519700  -3.0984587
H    4.2315612   3.5130502  -4.2105903
O    0.8561796  -0.0215251  -2.4902952
H    1.6081719  -0.0184664  -3.0821986
H    1.1851758  -0.4243993  -1.6869864
O    2.2168573   3.6937210   2.3275491
H    2.8381569   3.9547316   1.6480554
H    2.0886448   2.7557464   2.1874907
O    1.3207219   0.9248509   1.8943601
H    1.0593658   0.4860361   2.7036720
H    1.5945840   0.2146049   1.3143589
O    4.4338327  -0.2478329  -1.4856782
H    5.3544687  -0.5062284  -1.4467901
H    4.2253807  -0.2436514  -2.4196919
O    1.4029023   6.1131973  -1.0441054
H    1.2216595   7.0292597  -1.2534664
H    0.8444773   5.9247084  -0.2901262
O    3.7810928   4.7450028   0.0273508
H    4.5120547   5.3267164   0.2350890
H    3.1062162   5.3247368  -0.3252132
O   -0.2142329   2.1685212  -2.0753035
H    0.2580084   1.3326571  -2.2499606
H   -0.3349205   2.3141769  -1.1180133
H    0.2371515   2.9250853  -2.4948848
43
   Energy =    -831.8937045      kJ/mol
O   -0.3949204   2.9271213   0.7780460
H   -0.8308027   3.3735132   0.0523792
H   -0.5665463   3.4821291   1.5385473
O    6.2373971  -1.2821587  -0.3211563
H    6.3038092  -0.7973007   0.5012508
H    5.4042554  -1.7487325  -0.2576332
O    1.1894881  -3.5142415   1.0797826
H    1.1182117  -4.4324945   1.3397486
H    1.0744874  -3.0250186   1.8942069
O    4.1125569   0.0810070  -3.5472480
H    4.1177215  -0.4670558  -4.3317553
H    3.2760290  -0.1130752  -3.1248686
O    3.5039621  -2.2184936  -0.2450789
H    2.8577752  -2.8227513   0.1198408
H    3.0042195  -1.6690466  -0.8485825
O    0.9079349  -1.5662403   3.2554825
H    0.5669017  -1.6088984   4.1486387
H    0.2973946  -0.9924611   2.7930225
O    5.0666475   2.4117721  -0.3969953
H    4.1176965   2.3735056  -0.2791861
H    5.4239811   2.0887350   0.4299334
O    2.2496453   1.8124096   0.1310994
H    1.4439414   2.2527585   0.4008868
H    2.4355937   1.1973705   0.8403252
O    3.2462676  -0.2519679   1.9874997
H    3.3447581  -0.8958391   1.2863715
H    2.5678070  -0.6174699   2.5549068
O   -0.5818319   0.0382602   1.4451950
H   -0.6620403  -0.4680906   0.6370943
H   -0.6738028   0.9493638   1.1671971
O    5.9662557   0.7195023   1.8714389
H    5.0933985   0.4315642   2.1380158
H    6.4309505   0.8692463   2.6945347
O    1.8769175  -0.3164333  -1.8642791
H    1.0605018  -0.7677115  -1.6505861
H    1.9094276   0.4211957  -1.2554296
O   -0.3566432  -1.8852103  -0.8153897
H    0.0309737  -2.5589368  -0.2570914
H   -1.0704181  -2.3321691  -1.2699274
O    5.8636014   0.6054476  -1.9094477
H    5.5676721   1.3691060  -1.3789411
H    6.0570436  -0.1656639  -1.3436273
H    5.2141716   0.3824200  -2.6027623
43
   Energy =    -831.8912213      kJ/mol
O   -2.5163612   5.2228885   2.4213975
H   -2.2179828   4.4216136   2.8512581
H   -2.9147257   5.7372490   3.1232453
O    1.6561112   0.1371799   1.0027790
H    1.9830129  -0.5175149   0.3860446
H    2.4407124   0.5936525   1.3059046
O   -1.6618535   2.5809401   3.2054239
H   -1.3479738   1.9596060   3.8621390
H   -1.3728488   2.2134277   2.3704017
O   -1.3560972   3.5425926  -1.3588179
H   -0.9870667   4.3423853  -0.9846530
H   -1.2691582   3.6583259  -2.3048088
O   -0.5531456   5.7194997   0.2777367
H   -1.1151519   5.7207551   1.0523324
H   -0.2494135   6.6237389   0.2006040
O   -1.1896417   0.4660196   5.1622989
H   -0.8480477   0.4879304   6.0559905
H   -2.0278391   0.0103263   5.2372654
O   -3.8269058  -0.8159976   4.8410217
H   -3.6188974  -1.4037655   4.1149964
H   -4.3990127  -1.3308520   5.4097658
O   -0.2350503  -1.1876612   2.8947707
H   -0.3594248  -0.6167265   3.6526729
H    0.4291553  -0.7444162   2.3673087
O   -0.8796115   1.4939137   0.6152574
H   -0.9073200   2.1311306  -0.0982117
H    0.0102306   1.1427516   0.5884703
O   -3.1800738  -0.2127050   0.4836324
H   -3.0853037  -0.9371846   1.1016932
H   -2.3286358   0.2240966   0.4940719
O   -4.4593827   1.8051924   3.6571249
H   -3.5519004   2.1083276   3.6362394
H   -4.4177429   0.9540843   4.0927078
O   -2.8223621  -2.3043203   2.5285916
H   -2.8252968  -3.2415460   2.3350701
H   -1.8977077  -2.0864440   2.6443305
O   -3.8277809   3.7392490   0.2403229
H   -3.1044047   3.6737098  -0.3828005
H   -3.4987921   4.3158981   0.9295931
O   -4.6752822   1.6279513   1.1744732
H   -4.3761240   2.4649305   0.7717875
H   -4.1390497   0.8738830   0.8645999
H   -4.6781617   1.6843493   2.1486377
43
   Energy =    -831.7763598      kJ/mol
O    2.2612442   1.6439573  -4.9533397
H    2.6932135   2.2836025  -5.5191204
H    1.7390845   2.1720083  -4.3497150
O   -2.1681476   2.2964390  -3.9393591
H   -1.3336614   2.5261545  -3.5310518
H   -2.7274213   2.0320284  -3.2091870
O   -3.4420037  -1.4982775  -5.2095343
H   -4.0220201  -1.4604466  -4.4492705
H   -2.8609638  -2.2374669  -5.0310883
O   -5.0534659  -1.4580779  -2.7122550
H   -4.5380718  -2.1778445  -2.3487221
H   -5.9569706  -1.7723200  -2.6842819
O    1.0016984   0.3229352  -1.7101262
H    0.1787521  -0.1163037  -1.9238547
H    1.6644966  -0.1539150  -2.2092893
O    1.1888914  -2.7773191  -4.8820494
H    1.7328440  -3.3339385  -5.4389532
H    1.8139830  -2.2999422  -4.3368676
O    0.5095693   2.8739662  -2.9110628
H    0.7319061   3.5962477  -2.3239282
H    0.6842946   2.0854166  -2.3977288
O    0.2791194  -0.2039800  -6.0231798
H    0.9422452   0.4138325  -5.7158961
H    0.5667849  -1.0519176  -5.6853902
O   -2.9486482  -3.3630716  -2.0663781
H   -2.7695764  -4.0015705  -1.3763754
H   -2.4742830  -3.6945672  -2.8285720
O   -1.5899912  -3.7041827  -4.6052779
H   -1.6379368  -4.4548184  -5.1969690
H   -0.6800063  -3.4131365  -4.6606928
O    3.0090303  -0.8527226  -3.6127801
H    2.9677730  -0.0012848  -4.0477547
H    3.9095201  -0.9160899  -3.2950473
O   -1.5698464  -0.7535792  -2.4448445
H   -2.2505967  -0.1329270  -2.1855741
H   -1.9314654  -1.6117683  -2.2244033
O   -3.8435730   1.0917147  -1.9375943
H   -4.2350619   1.4910680  -1.1609962
H   -4.4244628   0.3614969  -2.1501982
O   -2.0389934   0.4987525  -5.6211010
H   -1.1133952   0.2273446  -5.7687200
H   -2.6045168  -0.2686546  -5.4126417
H   -2.1015101   1.1836524  -4.9288659
43
   Energy =    -831.6487922      kJ/mol
O    3.5894390   3.2514551  -4.4018661
H    3.6477683   2.3327908  -4.1401320
H    4.3211168   3.3753635  -5.0061389
O   -0.2170701   2.6926487  -0.6520374
H   -0.8496911   2.0543724  -0.3230308
H    0.6306475   2.2575386  -0.5631256
O   -2.9158148   2.9633074  -3.5117128
H   -3.4732345   2.5014798  -2.8857338
H   -2.7590453   2.3262471  -4.2084399
O   -4.5519698   1.3025042  -1.6797043
H   -5.4750464   1.5001011  -1.5224265
H   -4.5651967   0.5749797  -2.3013027
O    2.6243681   1.8711175  -0.6829471
H    3.1664571   1.8755852   0.1057042
H    2.6685512   2.7697149  -1.0091707
O    0.2818978   0.3534178  -4.1558259
H    1.1917238   0.2375567  -3.8826151
H   -0.2329088  -0.0004301  -3.4308313
O    2.3621407   4.4015987  -2.0454788
H    2.5824113   5.3070565  -1.8275836
H    2.8667246   4.2161229  -2.8372143
O    0.6676647   3.1370266  -4.7490991
H    1.6116441   3.2943479  -4.7470201
H    0.5820518   2.1915408  -4.6283587
O   -4.0162673  -0.6715803  -3.7308898
H   -3.5375349  -0.2756878  -4.4588566
H   -4.4545656  -1.4298909  -4.1165204
O   -2.2656620   0.8780813  -5.4852032
H   -2.1881478   1.0637381  -6.4208177
H   -1.3722969   0.6792089  -5.2055610
O    3.1097811   0.5642532  -3.2746924
H    3.6757087  -0.2043723  -3.2054677
H    2.9996058   0.8627585  -2.3721365
O   -1.4611248  -0.7290843  -2.1802122
H   -2.2976377  -0.8610152  -2.6259606
H   -1.6903958  -0.2738305  -1.3702554
O   -2.3182066   0.9109099   0.1582427
H   -2.5825317   0.6448567   1.0386966
H   -3.1410290   1.1024086  -0.2913603
O   -0.7126099   3.8093889  -2.7834154
H   -0.4457929   3.4066061  -1.9356181
H   -0.0638509   3.6177628  -3.4866770
H   -1.6101701   3.5277781  -3.0427737
43
   Energy =    -831.6403620      kJ/mol
O    0.2005631   2.1531741   4.0918095
H   -0.5834734   1.6277678   3.9334232
H   -0.1277467   2.9601445   4.4878686
O    2.0926972  -2.3831901   2.3657269
H    1.3414280  -2.6693367   1.8465296
H    1.8432620  -2.5690626   3.2707599
O   -2.8108978  -3.7276323   0.2931416
H   -3.1858523  -2.8807799   0.0520994
H   -3.1826490  -4.3428410  -0.3386580
O    1.2166857   1.5179839   1.3470531
H    0.8139903   1.9414014   2.1049484
H    0.5014435   1.0337505   0.9349875
O    0.0689035  -3.0738979   0.4365412
H    0.5321837  -3.4760936  -0.2979392
H   -0.8102353  -3.4502680   0.4003219
O   -3.5106903  -3.6347492   3.1535355
H   -3.3106646  -3.8529371   2.2434613
H   -3.8799131  -4.4392671   3.5172343
O    2.4521661   0.4941236   4.9581220
H    1.6763030   1.0523376   4.9103213
H    2.1226497  -0.3477994   5.2718668
O   -1.8074140   0.3277517   3.1413376
H   -1.4974407   0.1289256   2.2580280
H   -2.7375009   0.1029681   3.1251503
O   -1.0107942  -2.3830199   4.1942211
H   -1.7791128  -2.9000934   3.9530306
H   -1.2191361  -1.4949523   3.9047719
O   -4.4959721  -0.8978244   2.7994809
H   -4.3248880  -1.8065074   3.0462129
H   -5.2950131  -0.6673269   3.2730373
O    1.5841896  -2.2724610   5.2838143
H    0.6472828  -2.3809474   5.1216798
H    1.7774682  -2.8863830   5.9920476
O   -0.8642426  -0.2610177   0.4095462
H   -0.4848813  -1.1383226   0.3618765
H   -1.7537014  -0.3659310   0.0723408
O   -3.7225608  -0.9581833  -0.0191254
H   -4.3217169  -0.5363969  -0.6347222
H   -4.1308044  -0.8319871   0.8371823
O    2.7805469  -0.0190254   2.5316921
H    2.5522633  -0.9562526   2.3844595
H    2.2107685   0.5717702   2.0039623
H    2.7464916   0.2094440   3.4797573
43
   Energy =    -831.5957920      kJ/mol
O   -3.0711705   3.0262064  -2.1017181
H   -3.9801155   2.7687861  -1.9487310
H   -2.5537628   2.3228906  -1.7099432
O    1.1263349   4.0279042  -1.5921798
H    0.3058936   4.3150013  -1.1918017
H    1.6834690   3.7887206  -0.8517449
O   -1.0068232   1.2644386  -1.2441309
H   -1.1508916   0.3328215  -1.0792516
H   -0.6602174   1.6030384  -0.4188638
O    2.6368886   3.0631159   0.6923173
H    3.2557081   3.5621107   1.2251568
H    3.0899013   2.2410405   0.5057085
O   -1.3956810   4.6991942  -0.2864230
H   -1.7281169   5.5785915  -0.1075433
H   -2.0436294   4.3133386  -0.8756001
O   -0.0660665  -0.4433976   1.8601489
H   -0.1785493   0.5055744   1.8086609
H   -0.6745801  -0.7924837   1.2092254
O    1.1932233  -2.5498009  -1.2310810
H    1.6516943  -2.4722531  -0.3946349
H    1.4927640  -3.3839516  -1.5920786
O   -1.4391865  -1.5309796  -0.5695834
H   -0.6750895  -2.0326968  -0.8529327
H   -2.1762241  -2.1299672  -0.6872299
O   -0.1711424   2.4679771   1.3158836
H   -0.6393418   3.2616384   1.0575381
H    0.7540503   2.6957339   1.2264604
O    3.7636585   0.4810665  -0.0218992
H    4.6978469   0.3077965  -0.1364454
H    3.4476038  -0.2501403   0.5084755
O    1.9507227   0.1296589  -2.3243097
H    2.5843857   0.2835514  -1.6238530
H    1.5804619  -0.7306378  -2.1277195
O    2.4239653  -1.7237591   1.3107512
H    1.6174576  -1.2974807   1.6000319
H    2.7049766  -2.2417382   2.0647947
O   -1.2974499   2.1260845  -4.3008456
H   -1.4796623   2.5343765  -5.1469824
H   -1.9716287   2.4733229  -3.7170993
O    0.9535372   2.1922368  -3.2321269
H    0.9965544   2.9004542  -2.5622289
H    1.2527219   1.3388413  -2.8655341
H    0.0586527   2.1196792  -3.6143606
43
   Energy =    -831.5145628      kJ/mol
O    1.4557248  -2.8295706   0.0480513
H    2.2862182  -2.3567912   0.0991560
H    1.4968969  -3.2967485  -0.7861555
O   -1.2873938   1.4032161   5.0093948
H   -1.4190596   2.3393581   4.8605544
H   -2.0652815   1.1257232   5.4928612
O    3.2003396   1.9072426   4.6512167
H    3.9863814   2.1287560   5.1501369
H    2.7594125   2.7454772   4.5141130
O   -0.2558429  -1.9494699   2.1400870
H    0.2124204  -2.2316077   1.3546069
H   -0.4475874  -1.0246985   1.9855457
O   -0.5546465   0.8964445   2.1987441
H   -0.8347116   1.6955118   1.7527551
H   -0.8618949   1.0040661   3.0986704
O    1.7796747   3.7701141   0.8804754
H    2.4192172   4.1829836   0.3004966
H    2.1253664   2.8904955   1.0308735
O    3.5395565  -2.5575068   3.3606246
H    3.7270340  -2.2148994   2.4869407
H    3.9251502  -3.4333867   3.3623621
O    2.3740003   0.9883314   1.9709095
H    2.7152753   1.2330320   2.8308538
H    1.4305232   0.8990658   2.1040782
O    1.6191961   4.1378588   3.8671787
H    1.6980087   4.1910943   2.9149152
H    0.6797621   4.2111716   4.0343325
O   -1.1054130   3.6132127   1.1613511
H   -0.1987867   3.7805513   0.9046844
H   -1.6214564   3.8638957   0.3953821
O    3.8023247  -1.2409460   0.7885881
H    3.3860761  -0.4368283   1.0983995
H    4.5787099  -0.9419953   0.3156127
O    1.1782858  -0.0241425   5.3449570
H    1.8720730   0.6220500   5.2147806
H    0.3685713   0.4853706   5.3202574
O   -1.3998631   4.1209641   4.0306485
H   -1.4692515   4.0982170   3.0764373
H   -1.8888542   4.9023498   4.2878944
O    1.2238603  -2.1286084   4.1003986
H    2.1337787  -2.3540701   3.8294721
H    1.2025076  -1.3008899   4.6167433
H    0.6260706  -2.0817409   3.3305698
43
   Energy =    -831.4294142      kJ/mol
O    1.9648774   0.6699401   2.8937665
H    1.0418134   0.4379882   2.9937783
H    1.9524385   1.5783421   2.5929305
O   -0.5155303   0.5406095   0.0246526
H   -0.2702779   1.4623356  -0.0536001
H   -0.7119066   0.4229659   0.9538714
O    4.9101054   2.8687255   1.0469686
H    4.0432858   3.0987482   1.3809817
H    5.5145184   3.4052102   1.5595311
O   -0.7614217  -0.2897114   2.8482266
H   -0.5087298  -1.1778465   2.5968024
H   -1.4660540  -0.4120215   3.4841392
O    2.1303001   3.3662867   1.8243319
H    1.5867350   3.4134323   1.0380968
H    1.8721836   4.1298836   2.3402261
O    4.6694692   2.7191068  -1.9050214
H    5.0561602   1.8584172  -2.0648175
H    4.7857053   2.8634422  -0.9661350
O    5.3781310  -0.1555800  -2.2645212
H    4.5377559  -0.3790504  -2.6641233
H    6.0260533  -0.6214332  -2.7927529
O    2.5933220  -0.4072675  -3.1770622
H    2.2757639  -0.7829712  -3.9979489
H    2.3378298   0.5139746  -3.2205148
O    2.0357103   2.5025052  -2.9773977
H    1.9714179   3.0511960  -3.7588426
H    2.9205806   2.6578625  -2.6476706
O    0.4926018   3.2536928  -0.5648578
H    0.9585307   3.0487161  -1.3752565
H   -0.1779514   3.8842031  -0.8269007
O    5.1549447   0.0115813   0.6178779
H    5.3078477  -0.0678923  -0.3234807
H    5.1669963   0.9540002   0.7838679
O    1.5200216  -1.3000050  -0.6097098
H    0.8227799  -0.6580868  -0.4768704
H    1.8729748  -1.0947460  -1.4752408
O    0.4095842  -2.6910753   1.7543532
H    0.6373857  -2.5368289   0.8377476
H    0.2669651  -3.6357455   1.8101133
O    3.0082430  -0.9433979   1.3489523
H    2.5765409  -0.3475824   1.9899069
H    2.4299298  -1.1188648   0.5828251
H    3.8740895  -0.5929685   1.0666498
43
   Energy =    -831.3068132      kJ/mol
O   -1.4693029   2.9900213  -3.1300749
H   -1.6783868   3.4957926  -3.9151422
H   -2.3164720   2.6757130  -2.8148508
O   -2.0900016   1.4157406   2.6340812
H   -2.5996504   0.8517418   3.2154717
H   -2.0156426   0.9167981   1.8208295
O    0.3535331   0.7971103  -2.3050193
H   -0.1016311   1.4590808  -2.8250884
H   -0.1946736   0.6835424  -1.5288602
O   -0.5200050   3.8925995  -0.4717207
H   -1.3538097   3.8277977  -0.0065093
H   -0.7351624   3.6805851  -1.3798003
O   -3.6845439   1.9151429  -1.5341479
H   -3.6675620   2.4667332  -0.7522841
H   -4.6141134   1.8226250  -1.7419756
O    1.7322674  -1.7794390  -2.2480231
H    1.7434524  -2.2953480  -3.0539785
H    1.2685152  -0.9762756  -2.4840602
O    3.6507472  -1.0591198  -0.1902118
H    4.5376954  -1.4006804  -0.3020627
H    3.1512975  -1.4500213  -0.9068688
O    1.8864102  -1.0786826   2.1349942
H    2.5798739  -1.0865102   1.4755261
H    2.2325501  -1.6083308   2.8529853
O   -0.1360343  -2.0765792   0.1016978
H    0.4627575  -1.8556768   0.8147909
H    0.4292452  -2.1741252  -0.6643277
O   -1.6031254   0.3839706  -0.0072672
H   -1.3090075  -0.5262965  -0.0348296
H   -2.3729864   0.4043376  -0.5753785
O    2.7647434   1.6713871  -0.9530455
H    3.1867598   0.8632220  -0.6621460
H    2.0529006   1.3786946  -1.5217828
O    0.8601437   1.6013099   2.5798649
H   -0.0840043   1.5152266   2.7103462
H    1.1724613   0.7013229   2.4885823
O   -3.1073296   3.5458170   0.8584721
H   -2.8506810   2.9633523   1.5731172
H   -3.5344809   4.2839859   1.2926377
O    1.4673301   3.0214246   0.6668762
H    1.2195825   2.4844911   1.4430909
H    2.0169409   2.5104488   0.0431637
H    0.6794500   3.3904017   0.2249639
43
   Energy =    -831.1890378      kJ/mol
O    0.2201757  -0.8772591  -2.6260910
H   -0.5555564  -0.4957134  -2.2155867
H   -0.0462554  -1.0482965  -3.5292034
O   -0.9900815   2.9719968   1.4825638
H   -1.6294028   2.3396147   1.8099968
H   -0.2150339   2.8326315   2.0263742
O   -2.9441283   0.9154118   2.3264300
H   -3.3218993   0.8311869   3.2016708
H   -2.2971793   0.2120179   2.2759804
O    1.1988926   1.8622413  -1.8648072
H    1.7749626   1.6963397  -1.1188372
H    0.9663235   0.9913715  -2.1862859
O    2.7276650   1.4687608   0.5117165
H    2.3625629   1.8958111   1.2864292
H    2.8986101   0.5697819   0.7918343
O    0.8314927  -2.4300381  -0.1795779
H    0.6787604  -3.3610109  -0.3402444
H    0.6807640  -2.0126672  -1.0274775
O   -2.8557355   3.0554774  -2.0635082
H   -3.4828065   2.6073873  -1.4961913
H   -3.3313110   3.8189101  -2.3903869
O   -1.5675325   0.3918774  -0.8018202
H   -2.4979847   0.5749476  -0.6729978
H   -1.2533929   0.1275911   0.0626567
O   -0.6555542  -0.7641382   1.7727508
H   -0.2605691  -1.4224940   1.2014317
H    0.0283433  -0.5583077   2.4097511
O    3.0313906  -1.3510942   1.3935229
H    2.4234737  -1.7966512   0.8038050
H    3.8768860  -1.7663357   1.2245160
O   -4.3038059   1.3863845  -0.2298182
H   -4.0693030   1.2894163   0.6929260
H   -5.1659578   0.9773549  -0.3022072
O    1.4015733   2.5250477   3.0048059
H    1.8466362   3.1403278   3.5872153
H    1.5283844   1.6706334   3.4168088
O    1.6130421  -0.2736738   3.6688648
H    1.7522017  -0.7255313   4.5009169
H    2.2188135  -0.6979792   3.0615286
O   -0.6352429   3.2433537  -0.9362846
H   -0.7433228   3.1016023   0.0230959
H    0.0455570   2.6511027  -1.3076818
H   -1.4845361   3.1463033  -1.4068884
43
   Energy =    -830.9830971      kJ/mol
O    1.2007148   2.7402256  -1.5590792
H    0.5769009   2.9798969  -2.2441086
H    1.6808610   3.5482109  -1.3788828
O    3.6166525  -4.7133829  -1.7253174
H    3.2318216  -4.4371388  -0.8937852
H    2.8951930  -4.6621570  -2.3519938
O    0.7578717  -2.2240092   2.8137351
H    0.5953750  -2.6426435   3.6588335
H    1.2785232  -1.4496252   3.0261092
O    3.4986847  -1.5693758  -3.9976106
H    2.7755508  -2.1906398  -4.0810354
H    3.1700500  -0.8979945  -3.4000341
O    1.5185616  -3.7589602  -3.6004749
H    0.9896795  -3.2469885  -2.9889032
H    0.8796739  -4.1818074  -4.1739503
O    2.3505192   0.2503801   2.9086111
H    2.5853180   0.8553115   3.6120163
H    1.7595201   0.7526177   2.3479609
O    6.1008099  -1.5318138  -0.9385924
H    6.8909614  -1.6822053  -0.4200423
H    5.4421564  -1.2619511  -0.2989044
O    2.5338747   0.1463815  -1.8885889
H    2.9762896  -0.0346745  -1.0595298
H    2.2040043   1.0397456  -1.7940508
O    2.1656429  -3.3452227   0.4360905
H    1.5737755  -2.9520386  -0.2049637
H    1.7210219  -3.2290815   1.2755395
O    0.5739844   1.2870168   0.9538314
H   -0.0840030   0.6132418   0.7837404
H    0.6154221   1.7918608   0.1418790
O    3.8003133  -0.8737744   0.5837357
H    3.3188709  -1.7007561   0.5708610
H    3.4915997  -0.4290505   1.3728920
O    0.5045464  -1.9578763  -1.6035925
H    1.0900530  -1.2054091  -1.6862141
H   -0.1450783  -1.6859864  -0.9555840
O   -1.0658835  -1.1882612   0.7502319
H   -2.0003649  -1.2800197   0.9350996
H   -0.6321141  -1.5790531   1.5085043
O    5.0974988  -2.9543017  -2.6747765
H    5.5530903  -2.4335572  -1.9867015
H    4.5828701  -3.6852691  -2.2835865
H    4.5364697  -2.3863502  -3.2359031
43
   Energy =    -830.8743491      kJ/mol
O    1.9408235   0.0117887   2.6040346
H    2.2892484  -0.6881284   2.0521584
H    2.6533494   0.2170916   3.2090211
O   -1.1507347  -1.9111508  -1.3008178
H   -0.5218317  -1.9416760  -2.0215123
H   -1.3780949  -2.8271272  -1.1422433
O    0.8055527  -2.1813249  -3.4363690
H    1.2342506  -3.0368750  -3.4465445
H    0.6814780  -1.9644813  -4.3601848
O   -0.6634094  -1.4062463   2.6851272
H    0.1692467  -0.9969535   2.9196788
H   -0.4393105  -2.3189580   2.5046048
O    0.0576328  -3.9789909   1.6014817
H    0.6463652  -4.7334708   1.6038322
H   -0.6032017  -4.1927690   0.9431142
O    3.7825025  -4.3606517  -0.6339373
H    3.3760731  -4.4330537  -1.4973169
H    4.7178988  -4.2727688  -0.8160409
O    0.6700819   1.4240832   0.2453284
H    1.1656420   1.3021322   1.0548958
H    1.2090504   1.0123931  -0.4298571
O    2.3044745  -2.2241451   0.7706629
H    2.9024466  -2.8541018   0.3688729
H    1.5179476  -2.7324486   0.9677780
O    2.0821870  -4.8036789  -3.0383972
H    2.4254500  -5.2734577  -3.7982193
H    1.4928778  -5.4286046  -2.6164567
O    2.0596612  -6.0906354   0.9725371
H    2.7759017  -5.6080806   0.5602367
H    2.4903520  -6.6624011   1.6077069
O    2.1365397  -0.3697946  -1.5144776
H    1.7726468  -0.8592687  -2.2519384
H    2.1851576  -1.0085843  -0.8035379
O   -1.7105621  -4.6572698  -0.6651420
H   -2.6025313  -5.0037374  -0.6509139
H   -1.1780940  -5.3798686  -0.9970757
O    0.3896031  -6.5784880  -1.3779820
H    0.2311501  -7.5035676  -1.5649890
H    0.9228994  -6.5825873  -0.5833566
O   -1.1367505  -0.2767476   0.5142867
H   -0.4615272   0.4128745   0.3704796
H   -1.1592643  -0.9109206  -0.2269982
H   -1.0022334  -0.7323497   1.3666467
43
   Energy =    -830.7450669      kJ/mol
O   -3.8571469   0.5898141  -3.5959943
H   -4.5107477   0.4402510  -4.2788472
H   -4.0910207  -0.0256943  -2.9015134
O   -3.6118779   0.4252295   2.1389392
H   -3.2504806  -0.4559475   2.0452888
H   -2.8444784   0.9945612   2.1919551
O   -2.6317269  -2.3257302   1.7000848
H   -2.1181502  -2.8471699   2.3166810
H   -2.0069905  -2.0749889   1.0198757
O   -4.4916849   2.4507670  -1.3503817
H   -4.2326394   1.9454372  -2.1206988
H   -3.6968488   2.9162697  -1.0907780
O   -2.1437485   3.7568787  -0.2706044
H   -2.0916816   4.7075250  -0.1735895
H   -1.9488722   3.4159280   0.6021081
O   -1.0074455  -0.0473421  -3.1579680
H   -0.5339899  -0.3192529  -3.9439423
H   -1.8941206   0.1403500  -3.4652630
O   -6.9353364  -0.6839143   0.1227539
H   -7.8088921  -0.7471870   0.5084328
H   -6.5241726  -1.5249239   0.3214960
O   -3.9819070  -0.7989797  -1.1020232
H   -4.3762829  -1.5866543  -0.7280077
H   -3.0712547  -0.8246322  -0.8089266
O   -1.1257195  -1.0307033  -0.3839939
H   -0.5237238  -0.4364868   0.0636211
H   -0.9790751  -0.8639519  -1.3148755
O    0.0650501   2.1959664  -1.5633993
H   -0.3116382   1.5686206  -2.1801606
H   -0.6710874   2.7508725  -1.3064324
O   -5.2384259  -2.9591317   0.5015506
H   -5.3753999  -3.8914318   0.3344999
H   -4.4413539  -2.9249810   1.0300970
O   -1.4146728   2.3158312   2.2045256
H   -0.6099693   1.8982469   1.8980505
H   -1.1753644   2.7110284   3.0426198
O    0.7475205   0.9214520   0.9057167
H    1.6864577   0.8180189   1.0591761
H    0.6910582   1.3943279   0.0756253
O   -5.3676162   1.1974212   0.5977006
H   -5.9745305   0.4679258   0.3703745
H   -4.6469910   0.8907159   1.1797803
H   -5.0164722   1.6292626  -0.2037957
43
   Energy =    -830.5053172      kJ/mol
O   -1.8201192   0.3242485  -2.4937391
H   -1.3752443  -0.3106529  -1.9326349
H   -2.0963748  -0.1826841  -3.2569910
O    0.0852746   2.0448630   2.1481644
H   -0.2957885   1.3763225   2.7171070
H    1.0302113   1.9136027   2.2237729
O   -1.0083895  -0.0969513   3.7984942
H   -1.5222088  -0.1335002   4.6050332
H   -1.6460580  -0.2481421   3.1010908
O    0.4966229   2.1355063  -1.8884848
H   -0.1037717   1.5515420  -2.3514787
H    1.1864076   1.5589220  -1.5604621
O    2.2667799   0.4151575  -0.4540862
H    2.5188554   0.8756942   0.3460483
H    2.7796890  -0.3926141  -0.4373318
O    0.9525128  -3.5804238   0.4959188
H    0.6385202  -4.4791090   0.5940252
H    0.9020187  -3.2113844   1.3774581
O   -3.1241512   1.9567872  -0.5231585
H   -3.8963679   2.4623944  -0.7759313
H   -2.9088141   1.4430857  -1.3013564
O   -0.2822255  -1.0839876  -0.5351869
H   -0.0190383  -1.9697217  -0.2860707
H    0.5023567  -0.5534201  -0.3981468
O    1.0322878  -2.0412111   2.8713473
H    0.4151528  -1.4170065   3.2526139
H    1.8899463  -1.6339435   2.9913732
O    3.5034882  -2.2205993  -0.0088353
H    4.1047833  -2.6872213  -0.5889726
H    2.7493298  -2.8039040   0.0739415
O   -2.4343083  -0.3636727   1.3287319
H   -1.7294490  -0.6216066   0.7350193
H   -2.8853970   0.3456274   0.8712787
O    2.9166497   1.6312410   2.1541972
H    3.5366179   2.3289966   2.3654500
H    3.3402868   0.8317789   2.4660356
O    3.8489591  -1.0432367   2.6577370
H    4.5267286  -1.4366917   3.2069846
H    3.9052648  -1.5195075   1.8295781
O   -0.8539303   2.8607674   0.0632419
H   -0.2796968   2.6033035  -0.6825153
H   -1.7735447   2.5674056  -0.0797050
H   -0.5037028   2.5288412   0.9113878
43
   Energy =    -830.3751517      kJ/mol
O    3.3657603  -2.0999763   1.6115328
H    2.8344720  -2.2085464   2.4000736
H    4.0013720  -2.8143438   1.6506218
O   -0.7699380   1.7047891  -0.9731668
H   -0.2482996   2.4907771  -0.8120223
H   -1.1842054   1.5154220  -0.1315173
O   -1.9137638   0.9703421   1.6263871
H   -2.7648492   1.3087247   1.9038799
H   -1.2805408   1.4415736   2.1675164
O    3.0356622   1.5807658  -1.5828083
H    3.4872284   1.3083488  -0.7842295
H    2.6265599   2.4151136  -1.3540062
O    4.1372238   0.6296441   0.8578800
H    4.1009731   1.1448918   1.6635207
H    3.9460245  -0.2655130   1.1371430
O    2.0044089   0.6030629   4.6817351
H    1.7854064  -0.2905976   4.4185621
H    1.8414395   0.6219438   5.6245690
O    1.1191796  -1.7978478  -0.2579359
H    1.9110827  -1.9299822   0.2629108
H    0.4054671  -1.8299082   0.3788042
O    1.2767913  -2.0704603   3.6793070
H    0.4859307  -1.9973062   3.1454164
H    1.0973248  -2.7976200   4.2750267
O    0.1573179   2.2608796   3.0467275
H    0.7281411   2.9433761   2.6942921
H    0.7307790   1.7310388   3.6001372
O    3.9004694   2.3055189   3.2930434
H    3.3778418   1.7343914   3.8556489
H    4.7187231   2.4312108   3.7731618
O   -0.9596280  -1.7741315   1.8046729
H   -1.6934838  -2.3731750   1.6688281
H   -1.3490564  -0.9017054   1.7492711
O    1.2565902   3.7803494  -0.7268824
H    1.5580185   4.0358110   0.1447434
H    1.2038479   4.6030861  -1.2128597
O    2.1561694   4.2475444   1.9720150
H    2.8485933   3.7181807   2.3672040
H    2.2440217   5.1054178   2.3869686
O    1.0043415   0.1568652  -1.7475621
H    1.0641112  -0.6402601  -1.1879154
H    0.2484825   0.7166241  -1.4876913
H    1.8395185   0.6613829  -1.7362943
43
   Energy =    -830.1597608      kJ/mol
O   -3.2820940  -2.1683582   1.4901984
H   -2.4612514  -1.6960061   1.3525312
H   -3.8982126  -1.7603831   0.8820821
O    1.6942987  -1.6484825   6.0691239
H    1.7136894  -1.7658599   7.0187016
H    2.3729610  -0.9967788   5.8943353
O    2.8469913  -3.8656532   2.1659894
H    3.1087918  -2.9458467   2.2015940
H    3.6573789  -4.3382966   1.9769617
O   -2.6437962  -1.8890884   4.4199908
H   -1.9793678  -1.2017852   4.4647169
H   -3.0591013  -1.7657146   3.5666727
O   -0.3019260  -0.2316448   4.4264690
H    0.3007749  -0.6887408   5.0126994
H    0.1123376   0.6169331   4.2710585
O    1.5738719   1.0027308   1.0436903
H    1.7372506   1.2892189   0.1453122
H    0.8184481   0.4191798   0.9754677
O   -2.1850129  -4.8168237   1.8562889
H   -2.6830025  -4.0530434   1.5656047
H   -2.7538418  -5.5616515   1.6625976
O   -0.5753126  -1.0046399   1.6210373
H   -0.1839245  -1.8526460   1.4123456
H   -0.3907789  -0.8780441   2.5515060
O    3.1883013  -1.0754671   2.5120066
H    2.7606803  -0.4272162   1.9527550
H    3.3686376  -0.6072183   3.3269134
O    1.3725700   2.1086850   3.7219894
H    1.4431035   1.9291884   2.7846222
H    1.1415860   3.0360634   3.7716577
O    0.3303692  -3.5693680   0.7524820
H   -0.2716579  -4.2649058   1.0163790
H    1.1719287  -3.8249742   1.1297013
O    0.9353023  -3.7883346   4.3286156
H    1.2647538  -3.1041787   4.9110618
H    1.5873426  -3.8429527   3.6302521
O    3.3758519   0.4726220   5.0808129
H    4.1733260   0.9116879   5.3759525
H    2.8290157   1.1770330   4.7334996
O   -1.4671363  -4.0558744   4.1317970
H   -1.7254903  -4.4362783   3.2711393
H   -0.4980879  -3.9663007   4.2032630
H   -1.9146767  -3.2035670   4.2913754
43
   Energy =    -829.9388228      kJ/mol
O   -2.4776449  -0.3602167  -2.8702501
H   -1.9978731   0.3682377  -3.2639816
H   -1.9391910  -0.6270857  -2.1254685
O   -3.8297776  -4.4870656  -0.0096054
H   -2.9044386  -4.6093691  -0.2208893
H   -3.8313248  -4.2020934   0.9039808
O   -0.9106902  -4.8077639  -3.8478906
H    0.0181130  -4.5924501  -3.7653323
H   -0.9265911  -5.5963968  -4.3897916
O   -4.9425045  -0.7803686  -1.2169618
H   -4.2680904  -0.3892370  -1.7719691
H   -4.5986136  -0.6977737  -0.3277102
O   -3.6206076  -0.8681532   1.3622876
H   -3.7378407  -1.6478418   1.9046835
H   -3.6507522  -0.1389106   1.9812771
O    1.6556971  -4.4667845  -0.1135268
H    2.1329924  -5.1206945   0.3968086
H    1.6046320  -3.7040501   0.4622161
O   -3.1714384  -3.0663287  -3.7520225
H   -2.3982925  -3.6212362  -3.8528905
H   -2.8210305  -2.1793644  -3.6722738
O   -1.3691008  -1.5652810  -0.3978531
H   -2.1066812  -1.4177335   0.1938023
H   -1.4027986  -2.5013597  -0.5939971
O    1.7161199  -4.0416827  -3.0260037
H    2.5871749  -3.9842994  -3.4182046
H    1.8816961  -4.1593799  -2.0908122
O    0.9696803  -2.0617206   1.4159741
H    1.5250578  -1.3119393   1.6286597
H    0.3109272  -1.7098603   0.8175678
O   -1.1608933  -4.4499746  -0.9317900
H   -1.1128013  -4.6606379  -1.8640772
H   -0.2731821  -4.5983359  -0.6065072
O   -3.6582724  -3.4304222   2.6945898
H   -4.1795756  -3.7920741   3.4110409
H   -2.7509561  -3.5485187   2.9750922
O   -0.8509615  -3.6269147   3.1578765
H   -0.2138297  -3.0925350   2.6842177
H   -0.3899173  -3.9042031   3.9493312
O   -4.7591350  -3.1802949  -1.8712986
H   -4.1581655  -3.2264488  -2.6386910
H   -4.4306144  -3.7239135  -1.1305296
H   -4.9096736  -2.2569381  -1.5939256
43
   Energy =    -829.8173229      kJ/mol
O   -1.3855611  -0.6236973  -2.4879823
H   -1.5654133   0.1860593  -2.9652650
H   -0.8190166  -0.3549358  -1.7650398
O   -0.8760007  -3.3690644   3.2537547
H   -1.5026939  -3.7810902   3.8481802
H   -1.3592809  -2.6414099   2.8628448
O    2.2291396  -2.5851726  -0.1104462
H    2.8948053  -2.1359475   0.4100701
H    2.6630326  -2.7750107  -0.9420408
O   -2.9847066  -2.2556190  -0.5536838
H   -2.7363280  -1.6097166  -1.2147204
H   -2.8063108  -1.8242415   0.2817440
O   -1.7961537  -0.9759779   1.8291445
H   -1.7342685  -0.2535601   2.4537516
H   -1.0716657  -0.8298217   1.2211915
O    1.9081557   1.5333975   1.3774207
H    2.6100501   0.9071836   1.5536354
H    2.3616758   2.3332297   1.1120168
O   -0.0574821  -3.1745059  -3.0075412
H    0.8975851  -3.1146501  -2.9968096
H   -0.3542561  -2.2651235  -3.0358293
O    0.2886580  -0.3927954  -0.1733988
H    0.9004647  -1.1285991  -0.1850940
H    0.7765719   0.3179381   0.2421119
O    3.6003245  -0.8713611   1.8354670
H    4.4462006  -0.9574870   2.2747019
H    2.9587924  -1.1230226   2.4995110
O   -0.1929654   1.1172156   3.4015002
H   -0.2756347   1.7756188   4.0910814
H    0.4701582   1.4720217   2.8096970
O    2.8881881  -3.2674442  -2.8757746
H    3.1155005  -4.1872445  -3.0104883
H    3.4511985  -2.7898231  -3.4846659
O    0.2388338  -4.4122663   0.7947202
H   -0.0843991  -4.1379878   1.6527079
H    0.9836334  -3.8361290   0.6238678
O    1.4140000  -1.3940064   3.5645614
H    0.7833765  -2.1130861   3.5975703
H    0.8811648  -0.6038306   3.6515106
O   -1.3282266  -4.0395920  -1.0668343
H   -0.7409347  -4.2183792  -0.3083430
H   -2.0122488  -3.3822540  -0.8383482
H   -0.8190534  -3.7631052  -1.8519988
43
   Energy =    -829.6937861      kJ/mol
O   -1.2707143  -3.0223658   1.4777924
H   -0.5877730  -2.8375672   2.1222239
H   -1.0404038  -3.8813059   1.1241963
O    0.4704005   2.5964596   2.0833863
H    1.3494218   2.7275547   2.4383326
H    0.3650537   3.2966816   1.4396142
O   -0.9005127   0.9803897   6.2363620
H   -1.0270887   1.5630887   6.9848883
H    0.0421089   1.0020893   6.0725175
O   -2.0368136  -0.5073353   0.1990670
H   -2.4267033  -0.6235463  -0.6671502
H   -1.6454665  -1.3568485   0.4016160
O    1.0722637  -0.2751080   1.5163652
H    0.7333938  -0.7495073   2.2752879
H    0.7416782   0.6165142   1.6239502
O    3.0882819  -1.6359734   4.5158127
H    3.7623703  -2.1541649   4.9550549
H    3.5343805  -1.2533568   3.7605300
O   -3.2885685  -2.1371853   3.4935930
H   -2.8059196  -2.0922613   4.3187494
H   -2.7315046  -2.6612770   2.9183896
O    0.3554896  -2.1363038   3.6586959
H   -0.2026318  -2.0090502   4.4256107
H    1.2476686  -2.1009136   4.0031017
O    1.7970205   0.9063283   5.4195731
H    2.2293801   0.0700343   5.2477341
H    2.2151381   1.5206079   4.8165063
O    3.9068432  -0.0866283   2.1419198
H    3.0237709  -0.1940553   1.7890827
H    4.4850272  -0.3079013   1.4121302
O   -1.5993086  -1.7892278   5.8148024
H   -1.7080507  -2.2664220   6.6371844
H   -1.4438575  -0.8835434   6.0820511
O   -1.7901485   1.6272936   3.5398419
H   -1.0219904   2.0020514   3.1093293
H   -1.5029017   1.4568718   4.4366679
O    3.1124099   2.5275334   3.2654596
H    3.8119832   3.1607914   3.4249358
H    3.5537645   1.7786566   2.8651584
O   -3.1862958   0.0512409   2.3167348
H   -2.8176031  -0.1156829   1.4288228
H   -3.2789352  -0.7773923   2.8236575
H   -2.6534142   0.7073965   2.8042619
43
   Energy =    -829.4273949      kJ/mol
O    2.0390864   3.2202699   0.1029008
H    1.5605634   2.9788987   0.8957482
H    2.7302647   3.8069219   0.4094350
O   -4.2383121   1.2293903   0.7995366
H   -5.1123135   1.2838744   0.4135258
H   -4.3956713   1.0239223   1.7208792
O   -0.1783699  -0.6688255   1.4838653
H    0.5932490  -1.2302646   1.4114660
H   -0.5025485  -0.8203849   2.3714402
O   -0.5438319   3.6688116  -1.3248482
H    0.3109442   3.7993742  -0.9147720
H   -1.1724044   3.7974407  -0.6147760
O   -2.2619572   3.3910926   1.1863808
H   -1.4821374   2.9029697   1.4499494
H   -2.9056742   2.7163742   0.9713583
O   -0.5157266   2.3358281   4.8997201
H   -0.1088535   2.6509759   5.7065580
H   -1.3236585   2.8432483   4.8247391
O    1.8844793   0.5764464  -1.1549771
H    2.1685651   1.3591171  -0.6832006
H    2.0602165  -0.1445566  -0.5507236
O    0.2635701   2.1709029   2.0864443
H    0.1639277   1.2373838   1.9007974
H    0.1350843   2.2421985   3.0320973
O   -1.4471631  -0.3892750   4.0367813
H   -1.0882346   0.3702068   4.4952669
H   -2.3755239  -0.1852834   3.9254942
O   -3.0710128   3.5524089   4.1018724
H   -3.4934657   4.3569686   4.4019866
H   -2.8733112   3.7151629   3.1797681
O    2.3379037  -1.8036480   0.5467732
H    3.1361692  -1.9583479   1.0514428
H    2.2609570  -2.5702580  -0.0208882
O   -2.0399714  -0.0553328  -0.5532936
H   -1.5109734  -0.3650084   0.1816304
H   -2.8220399   0.3163427  -0.1457676
O   -4.2254085   0.8597821   3.6864332
H   -4.9178944   0.6005209   4.2939677
H   -3.9767458   1.7399638   3.9680330
O   -0.3977615   1.2356220  -1.8507373
H   -0.4908368   2.1939247  -1.6920600
H    0.4977370   0.9235331  -1.6208059
H   -1.0827572   0.7292812  -1.3747273
43
   Energy =    -829.3304014      kJ/mol
O    2.3099094  -3.6740846   3.7823199
H    2.8721801  -4.4484825   3.7790059
H    2.5603127  -3.1927844   2.9939674
O   -0.6874132   0.8513383   3.1805510
H   -1.2434922   0.7938138   2.4038153
H    0.1123175   1.2766775   2.8717328
O    1.7255772   2.0150491   2.1986225
H    1.8905718   1.9575060   1.2577097
H    2.4494884   1.5336661   2.5987154
O   -0.5975844  -3.2123239   3.3412178
H   -0.5966955  -2.9379511   2.4243917
H    0.2633923  -3.6086240   3.4735681
O   -0.3506356  -1.8986872   0.8030513
H   -0.9813481  -1.1790654   0.8171025
H   -0.1223088  -1.9991847  -0.1208634
O    3.2729314  -0.7415592  -1.1014273
H    3.0158351   0.1781229  -1.0386762
H    4.1222609  -0.7234017  -1.5420643
O    1.9644436  -1.2242166   5.4572436
H    2.5601235  -0.6322816   4.9982996
H    2.2048717  -2.0961021   5.1444157
O    2.5356401  -1.7564991   1.5814857
H    1.5891020  -1.6806057   1.4625024
H    2.9036375  -1.5248947   0.7289667
O    2.0013065   1.8604037  -0.7680638
H    2.2285414   2.7356967  -1.0812376
H    1.1203103   1.7054435  -1.1081876
O    0.6475329  -1.7314302  -1.9665421
H    1.5748389  -1.5383368  -1.8299048
H    0.6422037  -2.4323114  -2.6181465
O    3.6987288   0.1674096   3.4666617
H    4.6547208   0.1902914   3.4291512
H    3.4492803  -0.4924359   2.8199542
O   -2.1225449   0.4599134   0.7062047
H   -1.7905185   0.7594235  -0.1399061
H   -3.0725714   0.5522489   0.6371031
O   -0.6196612   0.9028826  -1.7906959
H   -0.2912693   0.0311249  -2.0098954
H   -1.0057504   1.2252091  -2.6048777
O   -0.3773437  -1.0834349   4.6317970
H   -0.5418949  -1.9102060   4.1403115
H    0.5202235  -1.0711149   5.0144287
H   -0.5344855  -0.3004218   4.0710987
43
   Energy =    -829.1977736      kJ/mol
O   -6.2074471   1.4870261  -1.3795317
H   -6.4234714   1.1821973  -2.2605903
H   -5.3781200   1.0561730  -1.1735380
O   -3.0477907   1.5765787   3.0312110
H   -2.7099768   0.6858528   3.1225363
H   -2.2669305   2.1189778   2.9220692
O   -1.8692377  -1.0984582   3.2754742
H   -1.7580804  -1.5331135   4.1207966
H   -0.9786084  -0.8891964   2.9946890
O   -4.6321498   3.7646063  -0.1059516
H   -5.1554274   3.2848708  -0.7477348
H   -3.7262477   3.5467532  -0.3244297
O   -1.9319304   2.7512783  -0.2067613
H   -1.5996043   3.0223088   0.6487812
H   -1.1604460   2.4289763  -0.6723625
O   -0.1261067  -1.2581037  -0.7376677
H    0.3035177  -2.0223118  -1.1214126
H   -0.9656841  -1.5896507  -0.4198034
O   -6.8083435   0.7203477   1.3862120
H   -7.7204637   0.7793895   1.6697646
H   -6.8432121   0.8490426   0.4385448
O   -3.8348096   0.5522333  -0.1662438
H   -3.4493554  -0.2832329   0.0969530
H   -3.1100216   1.1754879  -0.1205568
O    0.5673941  -0.3521690   2.0243670
H    0.9807635   0.5042968   1.9173939
H    0.4695166  -0.6841106   1.1321304
O    0.5153479   1.5169432  -1.2907524
H    0.3160256   0.5824035  -1.2382407
H    0.8144176   1.6479823  -2.1903286
O   -2.6219099  -2.0049310   0.6131366
H   -3.1840330  -2.7790423   0.5882268
H   -2.4616961  -1.8550207   1.5446460
O   -0.8643450   3.3472221   2.4715756
H    0.0371460   3.1334115   2.2318875
H   -0.8003999   4.1934426   2.9139252
O    1.5892113   2.3894215   1.2959386
H    2.5086094   2.6532863   1.3264954
H    1.4245043   2.2012465   0.3721892
O   -5.0780170   2.4311056   1.9682625
H   -5.7468501   1.7435966   1.7888769
H   -4.2720781   2.0473798   2.3624740
H   -4.8702359   2.9421581   1.1633786
43
   Energy =    -828.9896367      kJ/mol
O    2.7744785   0.2693435  -0.9864015
H    3.5223072   0.2073313  -0.3924673
H    2.1373164   0.8050619  -0.5142982
O   -2.2165944   3.8844767  -2.5781875
H   -2.7405842   3.6999648  -1.7989306
H   -2.7626443   4.4716409  -3.1006039
O   -2.8447213  -2.4433630  -2.6359795
H   -3.2607864  -1.6743824  -2.2468652
H   -3.5349790  -2.8502348  -3.1592871
O    2.1886317   1.9509531  -3.4138607
H    2.6186179   1.5311315  -2.6690701
H    1.7550379   2.7174927  -3.0393415
O    0.6290630   4.0267070  -2.1130899
H    0.9431131   4.9259719  -2.0206422
H   -0.2978990   4.1180147  -2.3327616
O   -1.0396643  -0.5870948   0.4082314
H   -0.3857593  -0.0224997  -0.0034625
H   -0.8536102  -1.4601968   0.0633719
O    1.2046053  -1.6356360  -2.5290926
H    0.6461720  -2.2066287  -2.0018632
H    1.7840974  -1.2147130  -1.8943768
O    0.5645218   1.8738394  -0.1300154
H    0.5392018   2.6135703  -0.7366522
H   -0.0517474   2.1108532   0.5627240
O   -3.3900700   0.0613934  -1.2431530
H   -3.7337962   0.8917164  -0.9141131
H   -2.6670574  -0.1494616  -0.6526920
O   -1.7433967   1.9107322   1.7886267
H   -1.6477822   0.9732879   1.6215717
H   -1.7362976   1.9860627   2.7426321
O   -0.6614041  -3.1605146  -0.9403165
H   -1.4288207  -3.0986609  -1.5087329
H   -0.6473187  -4.0739841  -0.6553142
O   -1.7365579   1.1041452  -3.4527716
H   -2.2679729   0.6767663  -2.7813577
H   -1.8602661   2.0401482  -3.2964198
O   -3.6298239   2.9265467  -0.2154355
H   -4.4045032   3.3227096   0.1830343
H   -3.0639688   2.7093204   0.5251535
O    0.4817627   0.2210604  -3.9716205
H    0.6903095  -0.5738054  -3.4454244
H   -0.4227244   0.5391078  -3.7901419
H    1.1411248   0.9255339  -3.8262098
43
   Energy =    -828.8951256      kJ/mol
O   -4.4564242   0.1220420  -2.0567878
H   -4.0142837  -0.5639334  -1.5569870
H   -5.0293920  -0.3519099  -2.6592236
O   -3.6196046   0.1763843   3.7424334
H   -2.8104057   0.6783692   3.8376147
H   -3.3555499  -0.7326944   3.8827983
O   -2.7482312  -2.5917996   4.0055357
H   -1.8627088  -2.4834309   3.6591868
H   -2.6260452  -3.0505732   4.8364681
O   -4.2711275   1.9622354   0.1836440
H   -4.4456267   1.4863589  -0.6281090
H   -3.3314686   1.8528177   0.3282821
O   -1.6431013   1.1131498   0.9452734
H   -0.7563696   1.0079776   0.6010396
H   -1.5167882   1.3647692   1.8599230
O    0.0205561  -2.2117755  -0.2192808
H    0.2371545  -2.9588503  -0.7767891
H   -0.9176754  -2.0777903  -0.3520241
O   -6.4610225  -1.1806951   1.3785951
H   -5.9076309  -1.9484214   1.5207406
H   -7.3387517  -1.4683243   1.6290189
O   -2.8345724  -1.3966529  -0.0423493
H   -3.3267009  -1.9170808   0.5923283
H   -2.5489173  -0.6267820   0.4491293
O   -0.2726845  -2.0339489   2.7658878
H    0.2848652  -1.2817839   2.9639722
H   -0.1347521  -2.1953104   1.8327273
O    1.1397507   0.4328091   0.2049838
H    0.9168674  -0.4503484  -0.0886266
H    1.6452398   0.8050342  -0.5173599
O   -4.4241427  -3.1466372   1.7418100
H   -4.4424266  -4.0781545   1.5231952
H   -3.9081499  -3.0994238   2.5464052
O   -1.2002012   1.6958079   3.8025243
H   -0.2967628   1.3837731   3.7547268
H   -1.1360724   2.5514500   4.2263348
O    1.3307838   0.4867683   3.1144773
H    1.4786283   0.5529366   2.1712833
H    2.2083728   0.4985614   3.4959872
O   -5.3145988   0.8695417   2.1317022
H   -5.8321191   0.0867836   1.8640308
H   -4.6355766   0.6365451   2.7926311
H   -4.9188823   1.3142618   1.3585152
43
   Energy =    -828.6495051      kJ/mol
O   -1.7158257   3.7725321  -2.4422312
H   -1.9246877   2.9100250  -2.0840283
H   -1.7620201   3.6555829  -3.3909357
O   -1.8254628   2.5458281   2.8137647
H   -2.5755664   1.9515253   2.8138867
H   -1.0667862   1.9741312   2.9296259
O   -4.1485516   0.7790068   2.7440205
H   -4.6693803   0.5445753   3.5118946
H   -3.6535515  -0.0139682   2.5390403
O    0.3334439   3.9725005  -0.3282202
H   -0.1247964   3.8483545  -1.1591563
H    0.7804948   3.1404196  -0.1744735
O    1.8653118   1.5929817   0.5773968
H    2.7604567   1.9156818   0.6795313
H    1.5319969   1.5238886   1.4718120
O   -1.5542391  -1.2910250  -0.8997695
H   -0.6051794  -1.3503058  -0.7919606
H   -1.7582163  -1.9299260  -1.5824480
O   -3.6344132   4.6293327  -0.2559626
H   -4.1760495   3.8513460  -0.1247450
H   -3.2427036   4.5055885  -1.1203133
O   -2.2390824   1.5337905  -0.7907253
H   -2.0573481   0.5965209  -0.8566769
H   -3.1311516   1.5813274  -0.4474993
O   -2.3948654  -1.3039202   1.9616686
H   -2.2529304  -1.3572641   1.0167559
H   -1.5486865  -1.5347556   2.3444838
O    1.2738907  -1.2358849  -0.1466133
H    1.5147226  -0.3155507  -0.0425163
H    1.9860008  -1.6129947  -0.6628871
O   -4.9098907   2.0831827   0.2865378
H   -4.8089213   1.6693587   1.1435128
H   -5.7928832   1.8425318   0.0067832
O    0.6425721   1.0568497   3.1950803
H    0.6189960   0.1006752   3.1630542
H    1.0196999   1.2586984   4.0511662
O    0.5051137  -1.7783994   2.6553439
H    0.8421470  -1.7887194   1.7597138
H    0.8461764  -2.5812591   3.0489728
O   -1.6094863   4.3485262   1.1775669
H   -2.4201887   4.4585893   0.6457462
H   -1.7096134   3.6320396   1.8324006
H   -0.8297221   4.2029813   0.6092623
43
   Energy =    -828.5601134      kJ/mol
O   -4.1998474  -2.1683190  -0.9829212
H   -3.2817539  -2.1281457  -1.2500197
H   -4.6912100  -2.0385694  -1.7938337
O   -0.4822418  -2.8031005   2.8527287
H    0.1277981  -2.0682919   2.7914187
H    0.0398854  -3.5686029   2.6134788
O    1.0606221  -5.0638990   1.9150819
H    1.8919431  -4.6862429   1.6284939
H    1.3111399  -5.7782139   2.5006127
O   -3.5585236  -0.5453287   1.4618355
H   -2.7285456  -0.1577067   1.1848212
H   -3.9648367  -0.8473085   0.6496968
O   -0.8999410   0.1054966   0.6733050
H   -0.2223288   0.0062520   1.3417686
H   -0.5284390   0.7251004   0.0456676
O    1.2304261  -0.9888938  -2.3224073
H    0.4410713  -1.4753376  -2.0854627
H    1.4716082  -1.3285327  -3.1839918
O   -3.5562561  -4.4198816   0.8678261
H   -2.7439754  -4.7519175   0.4859837
H   -3.9398363  -3.8764180   0.1798109
O   -1.2100140  -2.2134373  -1.0790846
H   -1.0837565  -1.5830938  -0.3701576
H   -1.0369267  -3.0643470  -0.6767851
O    3.3160271  -3.6428325   0.9487724
H    4.2379979  -3.8872937   0.8709283
H    3.2782308  -2.7436935   0.6232393
O    0.4839421   1.6678252  -1.3268836
H    0.7206688   0.9461317  -1.9090950
H    0.2675923   2.3900826  -1.9162801
O   -0.9091915  -4.9868265  -0.1787268
H   -0.7394087  -5.6628644  -0.8344689
H   -0.2364609  -5.1251210   0.4877261
O    1.2871968  -0.5790677   2.4909058
H    1.7009781  -0.0560381   3.1772558
H    1.9403192  -0.6176886   1.7924855
O    2.9152712  -0.8593907   0.0904276
H    3.6043835  -0.2181276  -0.0820751
H    2.3897801  -0.8674254  -0.7093510
O   -2.8925077  -2.6915629   2.5385224
H   -3.1680579  -3.4140836   1.9433572
H   -1.9341198  -2.7266508   2.7186527
H   -3.1550485  -1.8209891   2.1844613
43
   Energy =    -828.4052618      kJ/mol
O   -0.4225280   1.1504839  -3.7030946
H   -0.1522132   1.5991044  -2.9021447
H   -0.8554435   1.8276610  -4.2225814
O   -0.3191464  -4.3318895  -0.4530395
H   -0.0551622  -4.7507665  -1.2720057
H   -0.8568660  -4.9883623  -0.0106003
O    0.7593111  -5.1173326  -3.1276734
H    1.3784227  -5.8337569  -3.2665553
H    1.3027641  -4.3827659  -2.8432055
O    0.9419870  -0.3484778   0.0454655
H    0.8269451   0.5341440  -0.3060959
H    1.8669188  -0.5459420  -0.1006860
O    3.3012835   2.5613843  -1.9704691
H    3.6409006   1.8397038  -2.4993252
H    3.9241585   3.2744308  -2.1099058
O    1.6168381  -0.7661578  -4.5762129
H    1.1099397  -1.4617265  -4.9946498
H    0.9709370  -0.0917663  -4.3667872
O   -1.5315511  -1.4421899  -3.0203163
H   -1.2631433  -0.5597022  -3.2753144
H   -1.1735771  -2.0084004  -3.7037719
O    0.5861166   2.2695532  -1.2182559
H    1.4885016   2.5084187  -1.4291964
H    0.2639319   2.9967183  -0.6860162
O    1.7573592  -2.6169280  -2.2703898
H    1.6937179  -1.9755651  -2.9778180
H    2.4388555  -2.2713222  -1.6942208
O    4.0960489   0.0880203  -3.3224088
H    4.8435214  -0.0219422  -3.9098135
H    3.3434271  -0.2073124  -3.8344540
O   -0.2308468  -3.0827079  -5.0675887
H   -0.6803307  -3.4522173  -5.8273770
H    0.0302511  -3.8441074  -4.5499499
O   -1.8660942  -6.3145391   0.9220797
H   -2.7936585  -6.5208836   0.8085124
H   -1.6513991  -6.6477469   1.7931307
O    3.6690698  -1.0508927  -0.6539585
H    4.0128447  -0.6189787  -1.4357004
H    4.4343555  -1.1757366  -0.0930636
O   -0.7942045  -1.9391514  -0.7122397
H   -0.0590258  -1.3653981  -0.4250028
H   -1.0558850  -1.7461904  -1.6322804
H   -0.5735016  -2.8826393  -0.5968865
43
   Energy =    -828.2821863      kJ/mol
O    1.1508951  -1.4097271   4.9127271
H    1.3011731  -0.9850557   4.0683800
H    2.0005846  -1.3773015   5.3518484
O   -2.9794416  -1.1439119   1.1436803
H   -2.7100810  -1.6835586   0.4006610
H   -2.8740042  -0.2436457   0.8366705
O   -2.5106782   1.6210406   0.3371579
H   -3.0732893   2.2588935  -0.1015489
H   -1.8160031   1.4391642  -0.2954547
O   -0.4351304  -3.3871624   3.3176085
H    0.2183740  -2.9899313   3.8929264
H   -0.0453610  -3.3415145   2.4447699
O    0.4420236  -2.8084491   0.6386690
H   -0.3733337  -2.8823580   0.1431075
H    1.1218887  -2.7249185  -0.0296554
O    2.4388528   0.5609826  -0.3202335
H    2.1471739   0.4254390   0.5811003
H    3.0470614   1.2979357  -0.2670012
O   -1.5347536  -0.4383115   5.4779830
H   -0.6132120  -0.6957705   5.4960706
H   -1.8517739  -0.6202392   6.3624329
O    1.0214979  -0.3688648   2.1371790
H    0.7332242  -1.1242363   1.6251600
H    0.2189512   0.1220176   2.3126910
O   -0.3954473   0.7165751  -1.3178790
H   -0.4146680  -0.0241300  -1.9235504
H    0.5186609   0.7759297  -1.0408693
O    2.2911620  -2.0672743  -1.5579013
H    3.1290130  -2.4648358  -1.7941252
H    2.5233346  -1.2036668  -1.2171237
O   -1.4163531   0.9571524   2.8807636
H   -1.8334057   1.4011983   2.1426975
H   -1.6210703   1.5061510   3.6374291
O   -2.0349285  -2.8600035  -0.9560216
H   -1.5942942  -2.5706929  -1.7547657
H   -2.5478099  -3.6209909  -1.2275028
O   -0.2583820  -1.7975265  -2.9653614
H    0.6464274  -1.9620977  -2.7006209
H   -0.2313792  -1.7945592  -3.9219770
O   -2.3407428  -1.7894935   3.4340781
H   -1.6137359  -2.4364755   3.3629385
H   -2.1285887  -1.0871388   4.0774086
H   -2.5684181  -1.4147789   2.5623335
43
   Energy =    -827.9912801      kJ/mol
O   -2.5313601  -2.4199970  -2.0643960
H   -2.7420220  -2.9596996  -1.3026914
H   -3.1847496  -2.6645925  -2.7194583
O   -0.9636488  -2.0294387   1.7934140
H   -1.5390079  -2.6637677   1.3662842
H   -0.1528076  -2.5116607   1.9541927
O    1.4240024  -3.6565544   2.1736010
H    1.7885548  -3.8221698   3.0428100
H    2.1307421  -3.2225911   1.6960592
O   -1.7657361   0.3512994  -1.3848910
H   -2.1933267  -0.4671332  -1.6362584
H   -0.8576823   0.2437937  -1.6672597
O    1.0000777  -0.3620370  -1.1330184
H    0.8954336  -1.3077307  -1.2358003
H    1.8311854  -0.1646318  -1.5644606
O    3.2096317  -2.8454725  -2.3956098
H    3.6118960  -3.5600633  -2.8889603
H    2.2783064  -3.0644944  -2.3729424
O   -2.5755696  -4.0521628   0.3498395
H   -3.2842432  -4.5286736   0.7817774
H   -1.8477756  -4.6731991   0.3279083
O    0.3890175  -3.1768497  -1.7879078
H    0.3006669  -3.8809808  -1.1458449
H   -0.5106422  -2.9630735  -2.0344100
O    3.4079295  -2.4132188   0.5717565
H    3.4272145  -2.6081195  -0.3649895
H    3.5144446  -1.4634463   0.6211335
O    3.7132893   0.0156975  -2.2824229
H    3.9552459   0.4664999  -3.0911784
H    3.7190981  -0.9126860  -2.5146330
O    0.0389887  -5.2918379   0.2486559
H    0.3459649  -6.1945727   0.1668832
H    0.5843683  -4.9148795   0.9388116
O    1.1558705   1.3651751   1.5433418
H    1.9866700   1.1160333   1.1389264
H    1.2724700   2.2841129   1.7837773
O    3.7972239   0.6019333   0.5407380
H    4.6431869   0.8916347   0.8817232
H    3.9220001   0.5618283  -0.4072460
O   -0.9999723   0.2929278   1.0194687
H   -1.2767313   0.3346654   0.0846703
H   -0.9734176  -0.6281514   1.3405505
H   -0.1438604   0.7408091   1.1560719
43
   Energy =    -827.8418535      kJ/mol
O   -3.3491113  -3.5073678   3.1092437
H   -2.9773196  -2.6566921   2.8769229
H   -4.2380699  -3.3083251   3.4024772
O    2.1516946  -3.1753710   4.4266944
H    2.2872792  -3.8502970   5.0914823
H    1.2463271  -2.8924490   4.5536440
O    1.6617656  -1.9112629  -0.1608028
H    2.3766575  -1.7867679  -0.7847274
H    1.7193160  -1.1555072   0.4234681
O   -1.2517465  -5.2103261   4.2311000
H   -1.9773731  -4.5984830   4.1087670
H   -1.6187761  -5.9132877   4.7668104
O   -0.4581179  -1.9866483   4.5770018
H   -0.8395660  -1.8057756   3.7181458
H   -0.2722751  -1.1223511   4.9434769
O   -0.8937977   1.3298086   2.8436182
H   -0.5467815   1.3126756   3.7353230
H   -1.2249868   2.2207685   2.7324626
O   -2.2706998  -4.5416648   0.5224668
H   -2.8410378  -4.2014840   1.2115552
H   -1.9764415  -3.7636810   0.0491757
O   -1.8955372  -1.2814211   2.0855866
H   -1.6755437  -0.3618818   2.2335782
H   -1.6224483  -1.4510616   1.1842011
O    1.6521322   0.1695129   1.7522910
H    0.8516647   0.6199382   2.0210288
H    2.1415741   0.0452041   2.5652149
O    0.4671893   0.7464373   5.3454493
H    0.4959072   1.1572921   6.2092923
H    1.3768347   0.5136864   5.1604537
O   -1.1858736  -2.1219728  -0.6278699
H   -0.2308496  -2.0611331  -0.6189878
H   -1.4410462  -1.7615783  -1.4769011
O    1.6230557  -4.1368377   1.7061943
H    1.8875318  -3.7742441   2.5514337
H    1.6786811  -3.3979687   1.1005297
O    2.9911917  -0.3344984   4.3538061
H    3.9226826  -0.1684655   4.4973640
H    2.9035785  -1.2848826   4.4241270
O   -0.4244245  -5.4623037   1.9073513
H    0.4034825  -4.9549799   1.8105101
H   -0.7310791  -5.4669342   2.8337029
H   -1.1169946  -5.1287129   1.3063110
43
   Energy =    -827.6742968      kJ/mol
O   -3.3461350  -2.8478864   0.1079428
H   -2.4036852  -2.7183737   0.0037021
H   -3.6754275  -2.9415165  -0.7857300
O    0.9065490  -0.7404450   4.5679440
H    1.7132464  -0.8793092   4.0721544
H    1.1807896  -0.2408651   5.3367503
O    1.7484015  -3.7898587   1.5471808
H    2.1981534  -3.8942222   0.7089190
H    2.1955340  -3.0565759   1.9693420
O   -3.3295288  -0.7993754   2.3116094
H   -2.4883306  -0.3557490   2.2046870
H   -3.4777667  -1.2371601   1.4736229
O   -0.5755074   0.1084721   2.1334277
H    0.1341273   0.4950777   1.6207816
H   -0.1840620  -0.0694996   2.9883826
O    1.2376177  -1.1590975  -1.7335682
H    0.5128185  -1.5345406  -1.2340085
H    0.8527732  -0.9310823  -2.5795913
O   -3.1104366  -4.7779133   2.3359894
H   -2.1879751  -5.0268819   2.3901257
H   -3.1971673  -4.3649947   1.4770207
O   -0.5290599  -2.2746289   0.4054023
H   -0.5671338  -1.5418368   1.0197454
H    0.1507239  -2.8482672   0.7585091
O   -0.2769018  -5.1342968   3.0207587
H    0.0019956  -5.9973509   3.3260538
H    0.4590914  -4.8154114   2.4987650
O    1.9137692   0.5799983   0.5546525
H    1.7776271   0.1247897  -0.2760712
H    2.2906885   1.4239143   0.3064814
O    2.9297082  -3.5507843  -1.0771014
H    2.5164332  -2.8047029  -1.5111723
H    3.4036987  -4.0018830  -1.7754525
O   -0.8988949  -2.9527743   4.8700988
H   -0.5284709  -3.6750829   4.3632382
H   -0.2483989  -2.2541268   4.8022914
O    2.9529907  -1.2524856   2.5886175
H    3.9067311  -1.2306994   2.6644846
H    2.7542413  -0.6330536   1.8867244
O   -3.1322839  -2.7672189   3.8289428
H   -2.2861138  -2.7633786   4.3149131
H   -3.2358172  -1.9597148   3.2909802
H   -3.2240589  -3.5709418   3.2832391
