43
   Energy =     -857.6266408516  kJ/mol
O    4.7157795   2.7063132  -2.5741221
H    5.4703284   3.2890180  -2.4906817
H    4.7872825   2.1126671  -1.8269121
O    2.0648376   1.1667791   0.7249268
H    2.8800007   0.9808965   0.2593004
H    1.5909707   0.3353460   0.7203961
O   -1.4897194   1.9055548  -1.3458729
H   -1.6928246   1.0531994  -0.9610487
H   -1.4407976   1.7384352  -2.2868984
O   -1.9147155  -0.8053714  -0.5568964
H   -2.7567294  -1.0351158  -0.1643645
H   -1.9314607  -1.2188587  -1.4197980
O    4.1873519  -1.1315569  -2.5725297
H    4.3156379  -0.6523425  -3.3909107
H    3.2824440  -1.4401527  -2.6145031
O    1.4832788   1.0876522  -3.8604852
H    1.5317337   0.3531859  -3.2488785
H    2.2560925   0.9885402  -4.4161713
O    4.4621913   0.7250504  -0.6900972
H    5.1684205   0.4832322  -0.0912521
H    4.3977276  -0.0132102  -1.2956277
O    2.0052912   3.5051191  -2.6074056
H    1.8261441   2.7075962  -3.1051152
H    2.9545624   3.5040491  -2.4860206
O   -1.3818570  -1.5779798  -3.1464104
H   -1.4570878  -0.7639332  -3.6439239
H   -1.8205382  -2.2325268  -3.6895296
O   -1.2027899   1.0126819  -4.0546753
H   -0.2782654   1.1329707  -4.2706301
H   -1.6736193   1.4557067  -4.7602955
O    4.1720650   0.8763035  -4.6253728
H    4.5220229   1.5938592  -4.0976470
H    4.6631952   0.9199899  -5.4455764
O    1.3668029  -1.2389754  -2.3844105
H    1.2078600  -1.2720187  -1.4412792
H    0.5842278  -1.6289693  -2.7734250
O    0.6553007  -1.2544004   0.3303464
H   -0.2958938  -1.1851910   0.2510349
H    0.7938284  -2.0014109   0.9122712
O    0.7155713   2.9216810  -0.5213180
H    1.2240732   3.2483873  -1.2873953
H   -0.1481017   2.5607412  -0.7969574
H    1.2267301   2.2664366  -0.0098915
43
   Energy =     -856.8589283198  kJ/mol
O    2.1176407   1.2829321  -2.3892044
H    2.3969540   0.3710791  -2.4689510
H    2.9336654   1.7800923  -2.3364139
O   -2.3147483   1.8889714  -1.4489332
H   -2.8943766   1.1622897  -1.2213018
H   -1.4691187   1.6489737  -1.0705642
O   -3.5828393   0.2711681  -5.0837318
H   -4.2051732  -0.1400701  -4.4842030
H   -3.0420494  -0.4517344  -5.4012370
O   -5.1411755  -1.2683587  -3.2528255
H   -6.0775021  -1.3637771  -3.4261436
H   -4.7750742  -2.1348920  -3.4287263
O    0.7216778  -1.7339966  -0.4499368
H   -0.1049083  -2.1027051  -0.7608397
H    0.5120424  -0.8264280  -0.2303383
O   -0.0784520  -1.3064857  -3.9669455
H    0.8035782  -1.5776331  -3.7132662
H   -0.6048172  -1.4336522  -3.1778831
O    0.1945477   1.1103205  -0.3889626
H    0.9009885   1.3180151  -1.0002363
H    0.4053068   1.6095078   0.3998619
O    0.2648133   1.3672097  -4.5487089
H    0.1822547   0.4252737  -4.4010876
H    0.9336002   1.6500598  -3.9253541
O   -3.4591519  -3.3969622  -3.7164012
H   -2.9881926  -3.1480945  -4.5114569
H   -3.6627556  -4.3240618  -3.8383975
O   -2.0327387  -2.0704803  -5.6557399
H   -1.1716269  -1.9218716  -5.2655435
H   -1.8466279  -2.3127260  -6.5626749
O    2.3202663  -1.4538865  -2.5414861
H    3.1089928  -1.9942610  -2.5834036
H    1.9049166  -1.6993123  -1.7149862
O   -1.7098233  -2.0624017  -1.8734938
H   -2.2102055  -2.7531804  -2.3074219
H   -2.3733257  -1.5008909  -1.4730922
O   -3.8265508  -0.4493773  -0.9721770
H   -4.2798905  -0.5681411  -0.1377733
H   -4.4827831  -0.6648685  -1.6345771
O   -2.0967937   2.0403670  -3.9753354
H   -2.2023994   2.0189223  -3.0055038
H   -1.1689797   1.8847764  -4.2344461
H   -2.6976343   1.4071463  -4.4114636
43
   Energy =     -856.8055379555  kJ/mol
O    3.0291472  -0.0879813  -4.3690806
H    2.6147054   0.7695328  -4.2754918
H    3.8220183   0.0828811  -4.8770302
O   -1.0242210   1.4736383  -4.2615922
H   -1.0450235   1.0983567  -3.3814887
H   -1.8344118   1.9788778  -4.3262065
O   -3.0128205  -2.0551139  -4.7341924
H   -2.6733753  -2.5805091  -4.0099078
H   -3.6528524  -1.4711923  -4.3276879
O   -4.5929952  -0.2305746  -3.2374233
H   -4.2603903  -0.4445122  -2.3659555
H   -5.5348710  -0.3902488  -3.1806319
O    1.5576528   1.3522763  -1.0090827
H    2.1568358   0.6087622  -1.0724682
H    1.8762520   1.8539099  -0.2589431
O    0.4338979  -2.1959316  -2.5051893
H    1.2916276  -2.2414936  -2.0831997
H    0.1003749  -1.3282475  -2.2777294
O    1.7216953   2.1590041  -3.8027231
H    1.6522636   2.1418572  -2.8483980
H    0.8151636   2.1745071  -4.1090093
O    1.0288435  -1.8556277  -5.2188456
H    0.8706339  -2.1135903  -4.3109490
H    1.7706106  -1.2528299  -5.1712261
O   -3.1025528  -1.0647517  -1.0210786
H   -2.8094555  -1.9378028  -1.2813226
H   -3.4408770  -1.1799519  -0.1333191
O   -2.0435544  -3.2611442  -2.3096972
H   -1.0918423  -3.1633281  -2.2867339
H   -2.1923999  -4.1949666  -2.1624829
O    2.9111920  -0.9568121  -1.7678928
H    3.7273790  -1.2764034  -1.3837686
H    3.1455797  -0.7170854  -2.6642435
O   -0.7467250   0.1943257  -1.8674402
H   -0.1626166   0.6873482  -1.2915951
H   -1.5116414   0.0018367  -1.3254972
O   -3.5438798   2.3680997  -3.8218396
H   -4.0777967   1.5834538  -3.6988976
H   -4.1236615   2.9854306  -4.2674930
O   -1.1220736  -0.6339209  -5.6920903
H   -1.8668235  -1.1868659  -5.3891300
H   -1.1016334   0.2213411  -5.2227346
H   -0.2722900  -1.1058174  -5.6062579
43
   Energy =     -856.5286229309  kJ/mol
O    3.2109115  -4.3794002  -2.1305020
H    3.9094907  -4.9680649  -2.4156549
H    3.5046665  -3.5096940  -2.4010023
O   -1.0632446  -1.8937047  -0.7349779
H   -1.1397121  -2.8452804  -0.6678386
H   -1.4373416  -1.6826769  -1.5901796
O    3.1927514  -1.7357000  -2.7003889
H    2.5233099  -1.5640167  -2.0384038
H    3.7671286  -0.9710632  -2.6647140
O    0.5582369  -4.7114367  -3.1701134
H    0.0968095  -4.7523093  -2.3326975
H    1.4842501  -4.6703979  -2.9320658
O    2.0949872  -3.9923730   0.3784965
H    2.6459451  -4.2555502  -0.3584121
H    2.5493166  -4.3297322   1.1502639
O    3.9208410   1.0110868  -2.6654311
H    3.3285348   1.2831186  -1.9647006
H    4.7339406   1.4841156  -2.4894651
O    2.2664995   1.1675700  -4.9072900
H    2.9758875   1.2603501  -4.2716708
H    2.4283759   1.8579312  -5.5499786
O   -0.0003491   1.1270126  -3.1996375
H    0.4558786   1.2439603  -2.3665524
H    0.6839433   1.2167964  -3.8626111
O    1.8048935   1.2854895  -0.9470718
H    1.7184994   0.4268518  -0.5333950
H    1.6548771   1.9098688  -0.2374966
O    1.5312256  -1.3453689  -0.5862142
H    0.5950892  -1.5226900  -0.6759762
H    1.8470585  -2.0212434   0.0131976
O    2.1295581  -1.6365292  -5.2359314
H    2.0812395  -0.7011908  -5.4325495
H    2.5574148  -1.6802084  -4.3810150
O   -1.4927132  -1.0305868  -3.4017289
H   -0.9859869  -0.2207394  -3.3449223
H   -2.3228689  -0.7668817  -3.7981532
O   -0.4508799  -4.6536767  -0.5456971
H   -0.9236361  -5.3873509  -0.1531734
H    0.3537499  -4.5844784  -0.0322443
O   -0.0459530  -2.7543497  -4.6778505
H    0.1512723  -3.5205951  -4.1067500
H   -0.6334575  -2.1185088  -4.2275946
H    0.7727006  -2.3228348  -4.9873449
43
   Energy =     -856.1604974551  kJ/mol
O    3.7957107  -0.0038699  -2.9936175
H    4.5164178  -0.3090294  -2.4428816
H    4.1737241   0.0586825  -3.8705692
O    2.5427561  -1.3892301   1.9207588
H    2.1989021  -0.8013070   1.2484775
H    1.8545603  -1.4228347   2.5849188
O    2.1224453   2.9127859   2.3805905
H    2.4117759   2.4485561   3.1658482
H    1.3069146   2.4782253   2.1317571
O    2.7852142   1.2175404   4.5651828
H    3.0232461   1.6135252   5.4032687
H    3.5695183   0.7411838   4.2935164
O    5.4416607  -0.9262450  -1.0023587
H    4.8865569  -1.6426293  -0.6949426
H    6.2897001  -1.3358222  -1.1724381
O    1.3516607   0.1046876  -0.0855185
H    0.5336773   0.3921599   0.3195915
H    1.0823102  -0.5427808  -0.7367376
O    5.6253925   1.1082238   0.9489695
H    5.5962854   0.4198146   0.2848182
H    5.4162585   0.6601399   1.7683199
O    2.5715885   2.1123486  -1.5772692
H    3.1055842   1.6214773  -2.2015649
H    2.0348679   1.4477059  -1.1459545
O    0.6686076  -0.4277857   3.8656547
H    1.3129233   0.0991388   4.3379461
H    0.1596323  -0.8572274   4.5529504
O   -0.1946750   1.2824965   1.8610488
H   -1.0617950   1.6838952   1.9142770
H   -0.1533669   0.6992206   2.6186331
O    1.7470132  -1.6958185  -2.1292719
H    2.3607669  -1.1745525  -2.6464174
H    1.2230786  -2.1640131  -2.7789930
O    4.6281344  -0.2772895   3.2007259
H    5.2050291  -0.9307389   3.5957545
H    3.9614491  -0.7903080   2.7444430
O    3.6724037  -2.7902727  -0.2904555
H    3.2751067  -2.6323227   0.5657327
H    2.9583952  -2.6594589  -0.9140986
O    3.8411816   2.8560171   0.4766122
H    3.2052413   2.9106918   1.2147018
H    4.5471659   2.2090149   0.6641219
H    3.3906937   2.6551324  -0.3653448
43
   Energy =     -855.8146803103  kJ/mol
O    2.5027019  -0.1123298  -4.5958083
H    2.6509852   0.3274826  -5.4327243
H    2.1230060   0.5628877  -4.0338799
O   -1.2770524   0.4570937  -1.9790518
H   -1.2717773   0.3572787  -1.0272848
H   -0.4251370   0.8415351  -2.1847126
O   -1.4397230  -3.5634944  -1.2211486
H   -1.8214986  -3.2568339  -0.3989212
H   -0.5001093  -3.6118365  -1.0461047
O   -1.7486874  -2.5225125   1.4242091
H   -2.4261488  -2.8225922   2.0298901
H   -0.9347675  -2.8804484   1.7781408
O    2.3030478  -0.8390061  -1.0263006
H    2.3238019  -0.6605075  -0.0863226
H    3.2185582  -0.9865528  -1.2627786
O    2.6983952  -3.8336158  -3.1424003
H    3.0694448  -4.5905660  -3.5953901
H    3.4100617  -3.1941395  -3.1211365
O    1.3967546   1.2159274  -2.4863030
H    1.6774433   2.0794556  -2.1840048
H    1.7815409   0.6050366  -1.8581286
O    0.6796802  -2.2944456  -4.4770544
H    1.2169786  -1.5162346  -4.6238509
H    1.2719873  -2.9197688  -4.0599279
O    0.8648348  -3.2412054   1.9170556
H    1.2024804  -3.8833224   2.5411810
H    1.1647309  -3.5549401   1.0641288
O    1.2743845  -3.4079339  -0.7634373
H    1.7660738  -3.9256458  -1.4006715
H    1.5544822  -2.5062519  -0.9195338
O    4.2326269  -1.5216673  -2.9456815
H    5.1761067  -1.4206596  -3.0701582
H    3.8408979  -0.9687224  -3.6214416
O    1.6526139  -0.4750025   1.5089961
H    0.7652404  -0.1351774   1.3952494
H    1.5295588  -1.3454260   1.8872442
O   -1.0947884   0.1092293   0.8395983
H   -1.4750419  -0.7275546   1.1061527
H   -1.5911416   0.7650474   1.3288706
O   -1.4117896  -1.8358227  -3.0691257
H   -0.6299320  -2.0022513  -3.6287558
H   -1.5104409  -2.5238067  -2.3841939
H   -1.3816906  -0.9440547  -2.6741202
43
   Energy =     -854.4521175473  kJ/mol
O    3.2590650  -1.5949163   0.9735310
H    4.1505230  -1.7053128   1.3036319
H    2.8551198  -0.9718021   1.5771933
O    0.5201662  -1.5189367  -2.4401162
H    0.2825992  -1.4610063  -3.3653498
H    1.3866638  -1.1158983  -2.3891914
O   -2.1255319  -4.2962657  -1.1990652
H   -2.5769292  -3.8233372  -1.8979431
H   -2.4172181  -3.8697989  -0.3935240
O   -3.2697433  -2.5217724  -3.0932380
H   -3.5360697  -1.8306746  -2.4871808
H   -4.0776172  -2.7731919  -3.5404285
O    1.1678613   1.6455945   0.0084826
H    0.3138970   1.3327265  -0.2893593
H    1.1386771   2.5919305  -0.1309725
O   -0.5407307  -1.5782304   1.5559619
H   -0.0748384  -1.0582253   2.2104772
H   -0.5744823  -1.0158605   0.7823650
O    2.6954593  -0.3099663  -1.5437520
H    3.0410070  -0.8071433  -0.8026292
H    2.3601638   0.4978452  -1.1553339
O    1.2710511  -3.5905192   0.8947425
H    2.1071829  -3.1252629   0.9112128
H    0.6366771  -2.9557618   1.2271638
O   -3.5909988  -0.7644191  -0.9433807
H   -3.5801828  -1.3443399  -0.1821802
H   -4.3433870  -0.1912421  -0.7976703
O   -2.9789493  -2.6420603   0.9929064
H   -2.2118109  -2.3136315   1.4613982
H   -3.5299545  -3.0264023   1.6744676
O    1.5934676   0.2038323   2.3213231
H    1.4770991   0.8802113   1.6543741
H    1.8158916   0.6870567   3.1168563
O   -1.0209221  -1.5654387  -4.6191271
H   -0.9494396  -1.9348770  -5.4990457
H   -1.8355534  -1.9283607  -4.2719748
O   -0.8496165  -0.0315257  -0.6635990
H   -1.7908978  -0.0226073  -0.8361132
H   -0.4750834  -0.5129779  -1.4010135
O    0.3722270  -3.8601850  -1.4377242
H    0.4984696  -3.0172805  -1.9128667
H    0.7877517  -3.8353375  -0.5551668
H   -0.5729135  -4.0954259  -1.3780852
43
   Energy =     -854.0125692785  kJ/mol
O   -2.3803840   0.2921645  -2.1128620
H   -2.9550013   0.7071830  -2.7558441
H   -1.6421556  -0.0348886  -2.6265802
O    0.9006026  -2.1345781   1.4512846
H    1.7083945  -1.6235081   1.4051218
H    1.0225324  -2.8345056   0.8101248
O    1.2724006  -4.0747563  -0.5406716
H    2.0057861  -3.8103693  -1.0957361
H    1.5141279  -4.9440375  -0.2216583
O   -0.8844881   1.4154833   0.0637340
H   -0.0170824   1.3651330  -0.3374187
H   -1.4933265   1.3334397  -0.6700479
O    1.5009811   0.5263646  -1.0593749
H    2.0107115   0.2251519  -0.3075125
H    2.1535863   0.8677644  -1.6704428
O    2.3256241  -1.3588679  -4.1777755
H    2.2846667  -1.5561689  -5.1133213
H    1.4136160  -1.2246652  -3.9207111
O   -2.8091207  -1.9921409  -0.4310188
H   -2.2829109  -2.6475003  -0.8886852
H   -2.9311732  -1.2921115  -1.0720439
O   -0.0051570  -0.9787465  -2.8147890
H    0.4770746  -0.6386277  -2.0613813
H   -0.2804450  -1.8554798  -2.5475689
O    3.2150663  -3.1911566  -2.1294597
H    3.8499012  -2.6026361  -1.7214406
H    2.9212649  -2.7228286  -2.9106133
O    3.7037765   0.6152758  -2.8648242
H    3.3187406   0.0346804  -3.5209550
H    4.0940180   1.3261825  -3.3729330
O   -0.9428307  -3.4665762  -1.9584627
H   -1.2466558  -4.1422469  -2.5642767
H   -0.2252502  -3.8796702  -1.4785847
O    3.1265871  -0.4435582   0.9864705
H    3.8932989  -0.7114797   0.4802863
H    3.4823668   0.0910223   1.6960448
O    4.8704376  -1.1087227  -1.0463458
H    4.7054506  -0.4327849  -1.7034140
H    5.8213905  -1.2161458  -1.0461720
O   -1.2825028  -0.8170788   1.2252673
H   -1.1278401   0.0794284   0.8723652
H   -1.9268156  -1.3065071   0.6798256
H   -0.4462141  -1.3117206   1.3154690
43
   Energy =     -854.0009413978  kJ/mol
O    0.8270224   2.7596804   0.0272010
H    0.0074573   3.0213383   0.4463662
H    1.3833929   3.5363769   0.0823889
O   -2.8083311  -0.6660613  -0.5115462
H   -2.4440834  -1.1616194  -1.2447563
H   -2.9789963   0.2041613  -0.8713203
O   -0.2901556  -3.3781023   1.2946333
H   -0.8863757  -3.7871792   0.6677132
H   -0.8653320  -2.9645033   1.9380300
O   -2.3769064  -4.2757892  -0.4400607
H   -2.5716772  -5.2118820  -0.4806306
H   -3.1472446  -3.8881947  -0.0250896
O    0.7218592  -1.2061716  -2.1385625
H   -0.0821249  -1.6810798  -2.3481407
H    0.4824655  -0.2828987  -2.2167231
O   -1.4990622   0.2639573   1.7264405
H   -1.8198183  -0.1236124   0.9123419
H   -1.7953689  -0.3358218   2.4107786
O   -0.0309875   1.5248965  -2.3058540
H    0.3897216   2.0228006  -1.6051782
H    0.2864689   1.9305196  -3.1124162
O    1.2473664   0.3984738   1.5833270
H    0.3032127   0.3992586   1.7396101
H    1.4065065   1.1912913   1.0715007
O   -4.1576817  -2.5444428   0.7954567
H   -3.9496852  -1.7602232   0.2879252
H   -5.1141156  -2.5733917   0.8111861
O   -2.3477951  -2.1575606   2.8685959
H   -3.1375716  -2.3610275   2.3678909
H   -2.5401889  -2.4631696   3.7548459
O   -1.7154820   2.8977145   1.0741989
H   -2.0843904   3.5517044   1.6675410
H   -1.7857052   2.0722823   1.5533458
O   -1.7953314  -2.4516000  -2.4332887
H   -2.1727112  -2.6066878  -3.2989581
H   -1.9712940  -3.2568762  -1.9470597
O   -2.7736009   1.8577160  -1.4321803
H   -2.6279332   2.4080641  -0.6629279
H   -1.9303855   1.8498200  -1.8847029
O    1.3916522  -1.7443066   0.2517466
H    0.7729725  -2.3878360   0.6458163
H    1.1632811  -1.5566531  -0.6782096
H    1.4335898  -0.9242384   0.7789230
43
   Energy =     -853.4473825654  kJ/mol
O    2.1990894  -2.6901404  -4.6963155
H    2.5592592  -2.9063533  -5.5561882
H    2.0699827  -1.7422279  -4.7217040
O   -0.7102966   0.0343928  -3.0028217
H   -0.0032011   0.2886364  -3.5954663
H   -1.2628579   0.8132664  -2.9405071
O   -3.2868758  -2.6573868  -1.4052146
H   -3.5090535  -1.8312453  -0.9762875
H   -2.7056507  -3.0999733  -0.7870351
O   -3.5140178  -0.1481494  -0.1098903
H   -4.3109860   0.0484303   0.3820950
H   -2.8451981  -0.2838259   0.5610220
O    3.0487720  -0.2089572  -1.9564832
H    2.3733847  -0.1742972  -1.2793555
H    3.3712734  -1.1095251  -1.9278229
O    0.7822882  -3.3754066  -1.0835633
H    0.7915485  -2.4227137  -0.9933320
H    1.7058622  -3.6203263  -1.1371995
O    1.7464271   0.0109258  -4.2503959
H    2.2824238   0.0568821  -3.4589120
H    2.1104070   0.6832418  -4.8260356
O   -0.1397369  -3.8678807  -3.6508084
H    0.5807780  -3.5603673  -4.2004857
H    0.1973735  -3.8071432  -2.7572096
O   -1.3400663  -0.9765135   1.4049742
H   -1.1719065  -0.8028809   2.3309468
H   -1.3497774  -1.9311019   1.3377587
O   -1.3935118  -3.5989082   0.5240722
H   -0.5589319  -3.7629591   0.0854210
H   -1.5750449  -4.4065925   1.0042211
O    3.4036207  -3.0596214  -2.1668435
H    4.2501132  -3.5027720  -2.1128127
H    3.1736359  -3.0939619  -3.0951640
O    0.5816496  -0.7001774  -0.6873613
H    0.0443714  -0.3352213  -1.3902059
H    0.0576876  -0.5768587   0.1039083
O   -2.5653054   1.7042162  -2.0854451
H   -3.2579305   2.2483134  -2.4597178
H   -3.0037550   1.1903992  -1.4075032
O   -1.9622037  -2.1525390  -3.5108987
H   -1.5464669  -1.2739919  -3.4242768
H   -1.2936237  -2.8484095  -3.6556420
H   -2.5246531  -2.3561598  -2.7399416
43
   Energy =     -853.1873801066  kJ/mol
O    1.5268293   2.5636051  -1.1907806
H    0.7642425   3.0680052  -1.4734343
H    2.0463946   3.1817217  -0.6771318
O    1.9756614  -1.3857489  -3.3480500
H    2.1214105  -0.4435874  -3.4313586
H    1.4580555  -1.6175539  -4.1188949
O   -1.6498395  -2.8640812  -1.8846429
H   -2.3535625  -2.2217840  -1.7947573
H   -1.7117074  -3.1624061  -2.7918507
O   -2.0100334  -3.3420812  -4.6772757
H   -2.3145125  -4.2030252  -4.9634909
H   -2.7390075  -2.7531234  -4.8711230
O    0.0706981   2.8182517  -4.7774353
H    0.9073385   2.3986762  -4.5778346
H   -0.4980651   2.0999290  -5.0537904
O   -1.6611365   0.9330836  -2.0882630
H   -1.7285373   1.8876973  -2.0928508
H   -2.5530699   0.6303848  -1.9189125
O    2.3142656   1.4114935  -3.5934108
H    2.2112950   1.8252196  -2.7366267
H    3.2080712   1.6277005  -3.8583961
O    0.1562617   0.3111038  -0.1038881
H    0.8275816   0.9814487  -0.2296606
H   -0.5636317   0.5827361  -0.6729405
O   -3.6752471  -1.1450626  -4.8287395
H   -4.3557666  -0.9402740  -5.4696811
H   -2.9924186  -0.4935643  -4.9873161
O   -3.7357223  -0.9002487  -2.0600830
H   -3.9936522  -0.9849311  -2.9777716
H   -4.5480894  -1.0255689  -1.5699750
O   -0.7725557   3.5138996  -2.3584304
H   -1.1447398   4.3917654  -2.2766877
H   -0.5304084   3.4409384  -3.2814107
O    0.1808604  -1.8543502  -5.4757546
H    0.5228784  -2.0120656  -6.3555278
H   -0.4672493  -2.5458097  -5.3427555
O   -1.4409313   0.3546537  -4.7998589
H   -1.3607493   0.4414798  -3.8501835
H   -0.7923360  -0.3083009  -5.0357966
O    0.6357864  -1.8887633  -1.2475845
H    0.5121161  -1.0731668  -0.7263421
H   -0.2206923  -2.2963568  -1.4767077
H    1.1735547  -1.7220262  -2.0445723
43
   Energy =     -853.1144674191  kJ/mol
O   -4.2082991  -3.2039622   2.7943905
H   -5.0991254  -3.0026226   2.5084845
H   -3.6720577  -2.5064174   2.4179233
O    1.0055025  -2.0343166   5.7352199
H    0.1113838  -1.7973233   5.4897871
H    0.9783302  -2.1189218   6.6880865
O    1.5478864  -3.5953263   1.7639672
H    1.6753094  -2.6470062   1.7813874
H    2.3781584  -3.9430523   1.4390268
O   -3.0963896  -3.3492640   5.4310911
H   -3.7263592  -3.2676851   4.7153156
H   -2.6109493  -2.5246163   5.4186312
O   -1.3641512  -1.2838754   4.6810023
H   -1.4463967  -1.5395153   3.7624517
H   -1.3199027  -0.3281065   4.6610235
O   -0.6510264   0.6164935   1.4372428
H   -0.7468426   1.2873620   0.7615165
H   -0.6390072   1.1048351   2.2601822
O   -2.5886078  -5.4842787   2.1454462
H   -3.3040914  -4.8501507   2.1880619
H   -1.9658167  -5.1021565   1.5274129
O   -1.9885980  -1.7716299   2.0302482
H   -1.7413176  -0.9301903   1.6472560
H   -1.5601460  -2.4230237   1.4753012
O    1.7641362  -0.9388203   1.8288776
H    1.0029766  -0.4360292   1.5395880
H    1.9838585  -0.5706146   2.6844464
O   -0.4378211   1.3456135   4.1069076
H   -0.6150188   2.1913353   4.5182552
H    0.4741548   1.1576963   4.3279015
O   -0.8681681  -3.8728083   0.5987752
H   -0.8639292  -3.9528750  -0.3548613
H    0.0564141  -3.8902821   0.8451360
O    0.8208923  -4.4925180   4.3277811
H    1.0135960  -3.7362121   4.8816023
H    1.0995222  -4.2257790   3.4519575
O    2.0393103   0.1700048   4.4571323
H    1.8922264  -0.5738168   5.0410391
H    2.8775007   0.5350449   4.7400348
O   -1.6233494  -5.2134697   4.4782967
H   -2.1691741  -4.5419638   4.9292300
H   -1.9805742  -5.4261850   3.5955009
H   -0.6898820  -4.9341875   4.4251409
43
   Energy =     -853.0771459130  kJ/mol
O    1.2127963  -0.3786431  -4.7940094
H    1.8846852  -0.3210663  -5.4730540
H    0.4091101  -0.0910138  -5.2266861
O   -2.9425120  -1.7448256  -4.7654713
H   -2.4373600  -0.9594749  -4.9749872
H   -3.6892164  -1.4223761  -4.2611796
O   -2.5699594  -3.6867448  -1.0875865
H   -3.4507863  -3.3185968  -1.0207852
H   -2.0459195  -3.1672212  -0.4782191
O   -4.9636564  -2.1737946  -0.7573770
H   -5.7024299  -2.5716963  -0.2972256
H   -4.6257102  -1.5185514  -0.1472131
O   -1.4561509   2.1082848  -3.2225221
H   -1.4844287   3.0644379  -3.2512066
H   -2.2259750   1.8607212  -2.7107268
O    0.9907785  -1.2122183  -0.8372170
H    1.8345690  -1.2210288  -0.3857846
H    0.9547605  -0.3553243  -1.2618188
O   -1.3439066   0.5004119  -5.3968805
H   -1.6134630   0.9153898  -6.2160166
H   -1.4449379   1.1854308  -4.7362801
O    0.8177589  -2.6971386  -3.2458220
H    0.9551570  -2.2917000  -2.3899058
H    1.0016396  -1.9991819  -3.8742291
O   -3.4357492  -0.2763748   0.5129002
H   -3.6040704   0.2064076   1.3218752
H   -2.5986177  -0.7145603   0.6647404
O   -1.2045047  -1.8777651   0.6105397
H   -0.4121928  -1.5772474   0.1658126
H   -0.8920770  -2.2370271   1.4407029
O    0.9748119   0.9837643  -2.2945188
H    0.1462461   1.4377313  -2.4469783
H    1.2348879   0.6627351  -3.1577407
O   -3.6055146   1.3391364  -1.8647768
H   -4.1687377   0.7452869  -2.3607342
H   -3.4558624   0.8894921  -1.0333470
O   -5.0432177  -0.7665210  -3.1460478
H   -5.2115072  -1.3284190  -2.3898729
H   -5.8999505  -0.6553180  -3.5577444
O   -1.5939390  -3.4405882  -3.4335642
H   -2.1116375  -2.7981304  -3.9545458
H   -0.6553079  -3.1792660  -3.3800111
H   -1.9776646  -3.5681015  -2.5454872
43
   Energy =     -853.0631210271  kJ/mol
O   -1.4483961  -3.2498123   1.8178279
H   -0.6554409  -3.0846204   2.3275189
H   -1.3717123  -4.1636477   1.5441936
O    0.5394456   2.6608965   2.2201999
H    1.3754500   2.8195679   2.6581170
H    0.4817926   3.3482824   1.5568537
O   -0.7599964   0.8660863   5.9485669
H   -0.9398353   1.3997047   6.7223631
H    0.1938005   0.8705108   5.8704435
O   -1.5373755  -0.8302616   0.2798949
H   -1.5331736  -1.7617422   0.4993885
H   -0.6542835  -0.5294849   0.4932799
O    0.8397751  -0.0478325   1.5846049
H    0.5621715  -0.5433436   2.3548363
H    0.6391396   0.8627743   1.7999926
O    2.9998815  -1.5574576   4.3135141
H    3.6828252  -2.1148913   4.6859476
H    3.4107386  -1.1522439   3.5500683
O   -3.3794889  -2.0397176   3.5556484
H   -2.8718944  -1.9347700   4.3601266
H   -2.8801646  -2.6706026   3.0374682
O    0.3543348  -1.9979081   3.4713922
H   -0.1732049  -1.9298206   4.2669531
H    1.2504930  -2.1129467   3.7868568
O    1.8820957   0.7747873   5.5989394
H    2.2618720  -0.0622117   5.3323798
H    2.2665959   1.4143839   4.9998342
O    3.4971484   0.0232100   2.0793413
H    2.6297220  -0.0667057   1.6852120
H    4.1059527  -0.1321029   1.3574780
O   -1.4321883  -1.7262415   5.5813972
H   -1.4687000  -2.2680877   6.3693825
H   -1.2909273  -0.8376883   5.9075409
O   -1.8243719   1.8191976   3.5362362
H   -1.0659198   2.2390841   3.1309005
H   -1.5069870   1.5220173   4.3887630
O    2.9868488   2.3646951   3.4784171
H    3.6883319   2.9920997   3.6520146
H    3.3997276   1.6840395   2.9472954
O   -3.0394483   0.0437271   2.1439207
H   -2.5145056  -0.2270760   1.3672056
H   -3.2765719  -0.7245038   2.6968938
H   -2.5754961   0.7259194   2.6650231
43
   Energy =     -853.0572059524  kJ/mol
O    0.6900091  -1.9218887   3.7669248
H    0.7993316  -2.7957966   4.1413375
H    1.0501879  -1.9927317   2.8831241
O   -0.6669130   3.1689660   2.8759470
H   -0.9668369   2.7111430   3.6609916
H   -0.8953608   4.0853439   3.0305899
O    1.3717089  -1.7326703   1.1666952
H    2.0513777  -2.1878573   0.6699997
H    1.5595921  -0.8036258   1.0346821
O   -1.9574808  -0.9088453   3.5099047
H   -1.8419663  -0.1131120   4.0288615
H   -1.1222531  -1.3694704   3.5878176
O    1.3985967   0.4285242   5.0051313
H    1.3029453  -0.4606894   4.6645418
H    2.0101456   0.3410209   5.7360228
O    3.0354340  -1.1984920  -1.0560882
H    3.7518897  -1.5405835  -1.5904251
H    2.3084664  -1.0919724  -1.6692953
O    0.5450043  -0.6422188  -2.3718116
H    0.4188898   0.2909131  -2.2008990
H    0.3575587  -0.7427266  -3.3048784
O    2.0619549   0.8461513   0.6075852
H    2.9322570   0.6470519   0.2629332
H    2.2280540   1.3745747   1.3879896
O    2.0485540   2.2385165   2.8502088
H    1.9821063   1.6449001   3.5979089
H    1.2139503   2.7067006   2.8406380
O   -1.8387773   2.0239277   0.5572177
H   -1.4775147   2.4509310   1.3337541
H   -1.1266952   2.0457838  -0.0817757
O   -0.9599524  -1.9194084  -0.3327778
H   -0.6762731  -1.5353246  -1.1621492
H   -0.1602474  -1.9804965   0.1893251
O    0.3659593   1.8560531  -1.2003896
H    0.6356874   2.6696217  -1.6260703
H    1.0691360   1.6653502  -0.5798848
O   -1.1629301   1.4113221   4.9658402
H   -1.6053590   1.6040586   5.7922545
H   -0.2855452   1.1291058   5.2235239
O   -2.4341844  -0.3966372   1.0505594
H   -1.9189689  -0.9987227   0.4811459
H   -2.2968856  -0.5981500   1.9954018
H   -2.2312074   0.5373882   0.8541351
43
   Energy =     -852.6700942519  kJ/mol
O    0.4922953   1.8014761  -0.1223777
H    0.8756546   1.3005929  -0.8421018
H    0.9905043   2.6184138  -0.1065063
O   -1.9802813  -2.4784170  -1.3804462
H   -1.2365030  -3.0181322  -1.6475651
H   -2.0187814  -1.7818159  -2.0355156
O   -0.6129623  -3.9480119   2.3489002
H   -0.7211542  -4.6241608   1.6803432
H   -1.4900500  -3.5833570   2.4654992
O   -1.2899786  -5.7170494   0.1963393
H   -1.3274997  -6.6555792   0.3796566
H   -2.1987555  -5.4690031   0.0276713
O    1.8157640  -2.3875653  -0.6889627
H    1.3432685  -3.1221038  -1.0801819
H    1.5354813  -1.6251664  -1.1949673
O   -2.2561647  -0.7999062   0.8783468
H   -2.8022123  -1.3057777   1.4798261
H   -2.0194512  -1.4205931   0.1894596
O    1.0404873  -0.0698893  -2.1488040
H    1.6449281   0.0950482  -2.8721975
H    0.1769988  -0.1018344  -2.5601655
O    0.0675188   0.0817899   2.0711621
H    0.4109237   0.7451312   1.4729125
H   -0.8023231  -0.1229519   1.7286608
O   -3.6279981  -4.2979215  -0.2660414
H   -4.4306005  -4.5791244  -0.7049099
H   -3.2674430  -3.6196413  -0.8368193
O   -3.3209728  -3.0450773   2.2120571
H   -3.6897535  -3.5450161   1.4841056
H   -3.9503198  -3.1582852   2.9240666
O   -2.2622620   1.4179642  -0.8839426
H   -2.5392473   0.8312855  -0.1804239
H   -1.4335084   1.7855447  -0.5775061
O    0.0793468  -4.3411982  -1.7641205
H    0.3159544  -4.8265300  -2.5542604
H   -0.2560402  -5.0075381  -1.1646556
O   -1.6101463  -0.1722133  -2.8750728
H   -1.9871860   0.0774240  -3.7185024
H   -1.9435147   0.4811702  -2.2604129
O    1.1431655  -2.1681619   1.7645602
H    0.4949306  -2.8569285   2.0045139
H    1.4323457  -2.2611259   0.8372425
H    0.7917589  -1.2745951   1.9384491
43
   Energy =     -852.3829426314  kJ/mol
O    2.9744427  -2.0731401   4.0960802
H    3.7789907  -2.1763856   4.6039128
H    2.7640869  -1.1421999   4.1664506
O    1.0824247  -4.3086645   0.4456599
H    0.5662548  -3.8864128  -0.2407244
H    1.7319758  -3.6518708   0.6957732
O   -2.7737959  -3.9555549   1.9471559
H   -2.9236417  -3.7381245   1.0273072
H   -2.9410073  -3.1388162   2.4170810
O   -3.1435765  -2.8726494  -0.6831255
H   -3.8877859  -3.1851327  -1.1972830
H   -3.3712941  -1.9716942  -0.4544866
O    2.1418161   0.4627761   0.9667887
H    1.2617975   0.3578609   0.6056638
H    2.5777222   1.0659805   0.3651396
O   -0.4602999  -0.9445897   3.2012636
H    0.1457003  -0.2901587   3.5481570
H   -0.3042094  -0.9395229   2.2570913
O    2.8435989  -2.3719807   1.2501910
H    2.7284758  -1.4472694   1.0322302
H    3.0114388  -2.3773290   2.1923441
O    0.4298271  -3.3170547   4.3412503
H    1.3778994  -3.2100602   4.4158314
H    0.1188691  -2.4755335   4.0080859
O   -3.1885578  -0.3432162   0.4232956
H   -3.3411216  -0.5161404   1.3520974
H   -3.7632041   0.3942738   0.2189886
O   -3.1226022  -1.2991019   2.9921192
H   -2.2625019  -1.0378325   3.3204743
H   -3.7152640  -1.1533114   3.7292409
O    1.8926121   0.5087305   3.7052595
H    2.0697552   1.3192825   4.1822051
H    2.1077179   0.7137195   2.7955561
O   -0.4692976  -2.6954664  -1.3181829
H   -1.4090462  -2.8762567  -1.3244057
H   -0.2233806  -2.6718278  -2.2427463
O   -0.3344904  -0.5439246   0.4557599
H   -1.2221660  -0.2082642   0.3324093
H   -0.2631369  -1.2678364  -0.1661015
O   -0.3804386  -4.7767371   2.4369671
H   -1.3038269  -4.5233842   2.2489461
H    0.1920110  -4.6323895   1.6600174
H   -0.0373666  -4.3093253   3.2218323
43
   Energy =     -852.1807820275  kJ/mol
O    2.0101872   3.2757673  -0.0651213
H    1.7800432   3.0430855   0.8341808
H    2.7286956   3.9014039   0.0252980
O   -3.9509478   1.3199301   0.8331956
H   -4.7649493   1.5920207   0.4098524
H   -4.2068009   1.1063837   1.7302956
O   -0.8263291  -1.5540484   1.5598987
H    0.1084243  -1.3697325   1.4698154
H   -0.8835737  -2.5093359   1.5603003
O   -0.6408931   3.6892582  -1.1120330
H    0.2694004   3.8401916  -0.8581905
H   -1.1223120   3.6804600  -0.2849842
O   -1.7666736   2.9600225   1.3179754
H   -2.5123971   2.4116424   1.0750207
H   -2.0507825   3.4136160   2.1113142
O   -0.3425169   2.0866163   4.6225448
H    0.0247020   2.2279631   5.4949109
H   -1.1076131   2.6604752   4.5884128
O    1.9288387   0.7091735  -1.3545693
H    1.9251516   0.1531513  -0.5756746
H    2.2262890   1.5622698  -1.0389723
O    0.7263774   2.0451588   2.0480749
H   -0.1570580   2.2053702   1.7168263
H    0.6525481   2.1625905   2.9949700
O   -1.8199336  -0.3078151   3.9379293
H   -1.1637049   0.3424834   4.1875831
H   -1.4462409  -0.7441868   3.1725636
O   -2.7072467   3.3892465   3.9555590
H   -3.3529498   2.6829060   3.9569435
H   -3.1508264   4.1206716   4.3846344
O    1.6237688  -0.3825471   1.2504807
H    1.3838200   0.4562212   1.6438554
H    2.4098893  -0.6535855   1.7241936
O   -2.0691940  -0.2347265  -0.5931876
H   -1.6396371  -0.7461520   0.0922145
H   -2.7923414   0.2052325  -0.1467067
O   -4.0636365   1.0247627   3.5497014
H   -3.3270770   0.4400063   3.7268775
H   -4.7854448   0.6641698   4.0643049
O   -0.4887492   1.2763389  -1.9188575
H    0.4393315   0.9996310  -1.7993391
H   -1.0969767   0.7049982  -1.4130762
H   -0.6109515   2.2164760  -1.6877849
43
   Energy =     -852.0333251732  kJ/mol
O    0.7964789   2.3697486   1.4508125
H    0.2027197   3.0845616   1.6795997
H    0.3836549   1.5881855   1.8176732
O    5.0561420  -0.4861285   0.1511905
H    4.4530969  -1.2093983  -0.0193048
H    5.1110607  -0.4393942   1.1054709
O    1.3188297  -4.6853011   0.4427827
H    1.4199585  -5.5578864   0.0630207
H    0.4983813  -4.3572657   0.0752117
O    1.6373414   1.6173216  -1.2049436
H    1.3164068   0.7187269  -1.2782898
H    1.1650521   1.9803992  -0.4559652
O    2.9131966  -2.2927684   0.2666272
H    2.1652861  -1.8620796  -0.1468803
H    2.7442177  -3.2279213   0.1535497
O    0.9744721  -4.0580812   3.1277189
H    1.1633927  -4.4562569   2.2782388
H    1.0459289  -4.7797412   3.7521803
O    3.5888824   2.6264936   2.0604521
H    2.6326211   2.5949398   2.0809434
H    3.8650549   1.8622987   2.5660074
O    0.1761305  -0.2432888   2.0690062
H    0.9492236  -0.6397579   2.4702426
H   -0.5532820  -0.7882673   2.3636365
O    2.4446276  -1.5929062   2.8470193
H    2.6560048  -1.9107004   1.9694216
H    2.1446262  -2.3701762   3.3178715
O   -1.3352215  -2.6417985   2.5083200
H   -2.1121246  -2.8111559   3.0408524
H   -0.6548765  -3.1931322   2.8943422
O    4.6055513   0.1015902   2.9469121
H    5.2584193   0.0580320   3.6452796
H    3.9373230  -0.5337428   3.2031819
O    0.6866258  -0.9478546  -0.5387263
H    0.4002050  -0.6909192   0.3375149
H    0.0322897  -1.5833284  -0.8283270
O   -0.9946130  -3.2689170  -0.1923563
H   -1.3314205  -3.0838017   0.6840822
H   -1.7524748  -3.5962543  -0.6764504
O    4.0252294   1.8067970  -0.3074207
H    3.1526594   1.7326417  -0.7378950
H    3.9572021   2.2544096   0.5569871
H    4.4537441   0.9342835  -0.2220916
43
   Energy =     -851.9690840967  kJ/mol
O    0.4295087   1.7720963  -0.1850739
H    0.7650752   2.6652341  -0.1105673
H   -0.5072223   1.8805586  -0.3482366
O   -2.0466331  -2.4749140  -1.3802449
H   -2.0898079  -1.7879850  -2.0451628
H   -1.2983378  -3.0125093  -1.6388888
O   -0.5795703  -3.9685194   2.3284462
H   -1.4537661  -3.6014254   2.4583501
H   -0.6989592  -4.6411907   1.6582889
O   -1.2945531  -5.7227559   0.1763883
H   -2.2076937  -5.4789956   0.0260338
H   -1.3227658  -6.6634998   0.3497558
O    1.8278681  -2.3966604  -0.7218156
H    1.3145885  -3.0976023  -1.1231581
H    1.5687250  -1.6073240  -1.1968357
O   -2.2576925  -0.8103577   0.8850938
H   -2.0472953  -1.4221156   0.1798729
H   -2.7930036  -1.3199523   1.4930465
O    1.0376016  -0.0380474  -2.1157937
H    1.7597135   0.2336749  -2.6819851
H    0.9571234   0.6675191  -1.4742718
O    0.0908849   0.0557121   2.0391852
H    0.4180903   0.7244484   1.4378703
H   -0.7826234  -0.1558558   1.7104400
O   -3.6521084  -4.3164548  -0.2345933
H   -3.3142491  -3.6333199  -0.8134102
H   -4.4636707  -4.6047479  -0.6518523
O   -3.2901520  -3.0626581   2.2374041
H   -3.6736064  -3.5639083   1.5179862
H   -3.9041675  -3.1758029   2.9626865
O   -2.1638190   1.5417240  -0.6930492
H   -2.2007195   1.0917999  -1.5368845
H   -2.4785785   0.8946257  -0.0621438
O    0.0297416  -4.3071652  -1.7843378
H    0.2488990  -4.7777303  -2.5883214
H   -0.2858071  -4.9855956  -1.1876699
O   -1.6231612  -0.2126036  -2.9496694
H   -0.6735190  -0.1184464  -2.8777991
H   -1.8154581  -0.0127176  -3.8655945
O    1.1758548  -2.1889725   1.7369673
H    0.5297753  -2.8789318   1.9792957
H    1.4628240  -2.2822246   0.8089919
H    0.8229226  -1.2960122   1.9108820
43
   Energy =     -851.8597830640  kJ/mol
O    3.9602385  -2.7173329  -1.6659698
H    4.8582791  -2.5468020  -1.9493311
H    3.9673812  -2.5391186  -0.7257359
O   -0.2313537  -3.2637856  -3.6747246
H    0.3910828  -2.6154398  -3.3459819
H   -1.0447596  -3.0738769  -3.2076520
O   -1.0488979  -6.7649649  -1.5876152
H   -1.9026472  -6.3326239  -1.5942936
H   -0.7597302  -6.7109840  -0.6769455
O   -3.4319031  -5.2474269  -1.2342738
H   -3.3930321  -5.1266729  -0.2857177
H   -4.2740446  -5.6754664  -1.3873464
O    0.9047720  -2.1325847   0.1693675
H   -0.0249869  -2.0373414   0.3751061
H    0.9838256  -1.8230698  -0.7327424
O    1.7354783  -4.6317299   0.6803845
H    1.3701703  -3.7780585   0.4487677
H    2.4589601  -4.4301856   1.2735162
O    1.6180158  -1.4945931  -2.4720292
H    2.5179422  -1.8076015  -2.3825343
H    1.7060316  -0.6074089  -2.8198922
O    2.7922818  -5.3384612  -1.7805938
H    3.3049691  -4.5558295  -1.9818168
H    2.4884293  -5.2021326  -0.8834096
O   -2.6549693  -4.7226042   1.3420759
H   -1.8866399  -5.2799141   1.4642511
H   -3.1431050  -4.8039824   2.1611927
O   -0.3800514  -6.2645969   1.1290385
H    0.4157332  -5.7330207   1.1268167
H   -0.1662154  -7.0143571   1.6840027
O    3.4424447  -2.2876036   1.0357007
H    2.5821922  -1.8696525   1.0020292
H    3.9476884  -1.7481026   1.6435813
O   -2.6054129  -2.7838950  -2.2155716
H   -3.0381309  -3.6135460  -2.0148589
H   -3.2646390  -2.2781881  -2.6904745
O   -1.7779111  -2.0979804   0.4624442
H   -2.0821036  -2.8914708   0.9025477
H   -2.1273750  -2.1672713  -0.4257703
O    0.6334434  -5.5769593  -3.0951271
H   -0.0156851  -6.0610807  -2.5506602
H    0.2978010  -4.6961313  -3.3474600
H    1.4961769  -5.5116881  -2.6438886
43
   Energy =     -851.8594667043  kJ/mol
O    0.3681668   1.7569885  -0.0787409
H    0.8918646   2.5548004  -0.0074114
H    0.7935588   1.2518673  -0.7713776
O   -2.0206284  -2.3942231  -1.5296489
H   -1.9908503  -1.7558011  -2.2419564
H   -1.3033269  -2.9987352  -1.7191086
O   -0.5902450  -4.0854075   2.3889951
H   -0.7120942  -4.7347786   1.6966648
H   -1.4524984  -3.6843147   2.4962087
O   -1.2171578  -5.7220266   0.1803624
H   -2.1225084  -5.4358766   0.0607393
H   -1.2772016  -6.6716364   0.2827695
O    1.7741074  -2.4870841  -0.6592665
H    1.4956120  -1.7058405  -1.1367075
H    1.2809024  -3.2021956  -1.0607832
O   -2.3261661  -0.8513994   0.7284424
H   -2.6510146  -0.0415554   0.3354062
H   -2.1111203  -1.4107849  -0.0176772
O    1.0624331  -0.0580379  -2.0632429
H    1.7418778   0.1002598  -2.7183369
H    0.2460172  -0.0701270  -2.5624123
O   -0.0487465  -0.0830420   2.0815242
H    0.3149124   0.6143103   1.5362690
H   -0.8784552  -0.3083030   1.6611763
O   -3.5130337  -4.4376845  -0.1075112
H   -3.3343045  -3.7465110  -0.7448387
H   -3.6317827  -3.9746954   0.7215793
O   -3.1846981  -2.9210919   2.2898532
H   -3.7657257  -2.8426114   3.0462255
H   -3.1090536  -2.0289821   1.9518159
O   -2.2851444   1.5332114  -0.8765924
H   -1.4384761   1.8407464  -0.5534416
H   -2.8431866   2.3105805  -0.8648701
O    0.0092633  -4.3251909  -1.7777654
H    0.2224089  -4.8242771  -2.5660123
H   -0.3274906  -4.9779092  -1.1642453
O   -1.5408559  -0.0189443  -3.0335975
H   -1.8390423   0.2294463  -3.9083765
H   -1.9369280   0.6296312  -2.4519379
O    1.1249363  -2.3105457   1.8056751
H    0.4955348  -3.0151995   2.0496062
H    1.4102305  -2.3961105   0.8764434
H    0.7526746  -1.4259895   1.9822174
43
   Energy =     -851.8374700276  kJ/mol
O    2.2365512   1.5164930   2.7832275
H    1.3880636   1.1524484   3.0350045
H    2.3097865   2.3259636   3.2884454
O    3.2635245  -2.8085700  -0.1434468
H    3.3412624  -3.1294740   0.7547897
H    2.3291540  -2.8712541  -0.3406109
O   -2.3315640  -3.5031840   0.2739952
H   -2.8652193  -4.1113119  -0.2371249
H   -2.6866359  -2.6391783   0.0659822
O    2.2308098   1.2991885  -0.0997354
H    2.1582462   1.6073890   0.8033693
H    1.3817675   0.8986037  -0.2855051
O    0.4603526  -2.7743410   0.1257173
H   -0.3068497  -3.2755645  -0.1500123
H    0.4756161  -2.8636773   1.0784173
O   -2.2110687  -3.3528965   3.0439632
H   -2.3451667  -3.5975245   2.1285255
H   -2.6729493  -4.0266734   3.5425032
O    4.3871530  -0.3718192   2.7357218
H    4.0404229  -1.2340499   2.9641682
H    3.6926838   0.2389442   2.9817540
O   -0.0425383  -0.0190821   2.8046349
H   -0.1572704   0.0155066   1.8551659
H   -0.9297046   0.0525240   3.1562878
O    0.5815828  -2.7014075   2.8750488
H    0.4006614  -1.7694005   2.9953893
H   -0.2058334  -3.1418394   3.1941830
O   -2.8501827  -0.6439095   2.9406857
H   -2.7675295  -1.5739138   3.1507137
H   -3.5480816  -0.3293329   3.5149939
O    3.3146503  -3.0332648   2.7323188
H    3.7533528  -3.7127946   3.2438172
H    2.3968544  -3.0880119   2.9978460
O   -0.1797487  -0.1233362   0.0909796
H   -1.0921921  -0.0395602  -0.1852083
H    0.0262829  -1.0488104  -0.0390201
O   -2.9839061  -0.7960946   0.1508842
H   -3.1168991  -0.6060143   1.0793418
H   -3.7470226  -0.4156851  -0.2836191
O    4.0988177  -0.4167051   0.2089627
H    3.4125643   0.2443527  -0.0013810
H    4.3728606  -0.3581167   1.1436570
H    3.8036652  -1.3186610  -0.0180751
43
   Energy =     -851.8128515124  kJ/mol
O   -2.0272210  -2.3526776  -1.5760804
H   -2.6756616  -2.2488267  -2.2722061
H   -2.2752328  -1.7032938  -0.9183250
O   -0.1304984  -3.5791352   4.2688650
H   -0.4683951  -3.0627539   5.0003207
H   -0.0626648  -4.4689706   4.6144701
O    1.7463302  -0.0385381   2.3779532
H    2.4758476   0.4359784   2.7760609
H    1.0214564   0.0767598   2.9920506
O   -1.4285357  -4.5741676   0.1519647
H   -1.7633226  -4.1581841   0.9461478
H   -1.8140936  -4.0695830  -0.5639898
O   -2.0316221  -2.9226178   2.3222690
H   -1.3093741  -3.1075756   2.9222688
H   -1.7655840  -2.1250225   1.8651950
O   -3.1799499   0.5696430   2.8310169
H   -3.7251833   1.3457716   2.9582806
H   -3.6291909  -0.1215174   3.3171559
O    0.7908187  -1.8773832  -1.6678522
H   -0.1362026  -1.9546596  -1.8925992
H    0.8532459  -1.0520592  -1.1874415
O   -1.9329393  -0.7259322   0.6398918
H   -1.1417794  -0.2135154   0.4745243
H   -2.4950105  -0.1419971   1.1487602
O   -0.5702109  -0.2278746   3.6673570
H   -1.3574354   0.2595368   3.4253673
H   -0.7496095  -0.5503346   4.5503558
O   -3.7305818  -1.8400917   4.1222587
H   -3.2981072  -2.3684406   3.4516884
H   -4.5776932  -2.2655451   4.2535709
O    0.5310885   0.4101392  -0.0198183
H    1.0869110   0.3976219   0.7591272
H    0.6761071   1.2744761  -0.4041914
O    1.7727830  -2.8689172   2.2656690
H    1.8651754  -1.9166104   2.2863231
H    1.2218013  -3.0729649   3.0210728
O   -1.5354668  -1.7605805   5.8409672
H   -1.6416050  -1.6352504   6.7837707
H   -2.4294497  -1.8207104   5.5047677
O    0.9824860  -3.7844067   0.0028858
H    1.0066406  -3.0867149  -0.6788974
H    1.2825168  -3.4457669   0.8674610
H    0.0955504  -4.1860395   0.0678626
43
   Energy =     -851.6868929726  kJ/mol
O    1.4105502   2.5712748  -1.1656035
H    0.6674445   3.0972755  -1.4605076
H    1.9083074   3.1573607  -0.5958734
O    1.9015832  -1.3679548  -3.4034682
H    2.0115305  -0.4194056  -3.4668502
H    1.3766258  -1.6003445  -4.1691483
O   -1.6135521  -3.0465736  -1.8997476
H   -2.3325965  -2.4324618  -1.7524616
H   -1.6799700  -3.2759860  -2.8264676
O   -1.9342912  -3.3229725  -4.6856404
H   -2.2585996  -4.1426613  -5.0581799
H   -2.6576637  -2.7062825  -4.7964416
O    0.2621063   2.8264864  -4.8994070
H    1.0915763   2.4495704  -4.6065502
H    0.4973196   3.3682527  -5.6524111
O   -1.8714739   0.9803687  -2.0961108
H   -1.6001451   0.7180075  -2.9755415
H   -1.8500452   1.9369668  -2.1137809
O    2.2984855   1.5011090  -3.5517406
H    3.2321600   1.6237936  -3.7221864
H    2.1631559   1.8710765  -2.6795817
O   -0.0165884   0.2541490  -0.2019956
H    0.6512056   0.9361037  -0.2715668
H   -0.7030684   0.5276268  -0.8101127
O   -3.6350142  -1.2948435  -4.6877189
H   -3.8716752  -1.1836270  -3.7671355
H   -3.1108097  -0.5216900  -4.8957924
O   -3.6593434  -1.0681231  -1.8405488
H   -3.2594543  -0.2091908  -1.7057327
H   -4.4009612  -1.0850837  -1.2359277
O   -0.8114885   3.6170746  -2.4689821
H   -1.2070846   4.4838288  -2.3790254
H   -0.5295326   3.5756596  -3.3825667
O    0.1390391  -1.8061329  -5.5151699
H    0.4517172  -1.9882781  -6.4011196
H   -0.5177870  -2.4819803  -5.3488540
O   -1.3263725   0.4619200  -4.7358927
H   -0.9091583   1.2645551  -5.0482394
H   -0.7631355  -0.2419447  -5.0571244
O    0.5910650  -1.9512730  -1.2907690
H   -0.2394664  -2.4124583  -1.5137293
H    1.1188628  -1.7651990  -2.0901384
H    0.4186446  -1.1365286  -0.7821942
43
   Energy =     -850.8535070287  kJ/mol
O    1.4034438   1.5908197  -1.8603719
H    1.7863529   2.2219560  -2.4693865
H    0.9026241   2.1252349  -1.2443920
O   -1.9153564  -1.3084250   0.7830797
H   -2.3436994  -0.5985245   0.3051522
H   -1.9489376  -2.0547777   0.1850150
O    1.5167302  -3.5755024   1.9357403
H    1.3302242  -2.8797180   2.5657806
H    0.7107166  -4.0902833   1.9011866
O   -1.1147993  -4.7251049   1.9790538
H   -1.2266618  -5.5878479   2.3778176
H   -1.5743635  -4.1270869   2.5681434
O    0.3966518  -2.9393841  -2.0158582
H   -0.3432317  -3.3716458  -1.5897437
H    0.0673257  -2.0706035  -2.2452397
O    0.3710676   0.1170798   1.4760965
H   -0.3045458  -0.4712980   1.1396306
H    0.5188756  -0.1763790   2.3749213
O   -0.5204579  -0.4170293  -2.5477376
H    0.1674486   0.2455282  -2.4872945
H   -1.2693846  -0.0271110  -2.0972669
O    2.6758297  -0.1866268  -0.0430232
H    2.5298736   0.3565496  -0.8173018
H    1.9270440  -0.0025732   0.5238061
O   -2.1161962  -2.4451250   3.2158425
H   -2.2931263  -1.9342732   2.4261734
H   -2.9084693  -2.3518510   3.7444772
O    0.4777542  -1.5677390   3.7147518
H   -0.4325969  -1.8395193   3.8298500
H    0.8145562  -1.4737464   4.6055834
O   -0.3331377   2.4018698   0.2130976
H   -0.3558136   3.2465707   0.6623387
H   -0.0578920   1.7795468   0.8860055
O   -1.8639566  -3.7794062  -0.5088510
H   -2.5789132  -4.2181896  -0.9694568
H   -1.6925495  -4.3340450   0.2519687
O   -2.4620296   0.9096091  -0.8063451
H   -3.2510463   1.3530017  -1.1173224
H   -1.9038392   1.6146553  -0.4789544
O    2.2682051  -2.6692037  -0.3601632
H    2.0133576  -3.0414749   0.5050839
H    1.5628777  -2.7962735  -1.0223959
H    2.5161029  -1.7286361  -0.2822862
43
   Energy =     -850.7504594769  kJ/mol
O   -3.0636306  -2.0154988   1.6654189
H   -3.7867032  -1.6807916   1.1353355
H   -2.3058798  -1.4995216   1.3907693
O    1.5534840  -1.4576912   6.0036276
H    2.2988872  -0.8981533   5.7865039
H    1.4786241  -1.3988270   6.9558788
O    2.5255909  -3.5909457   2.3704802
H    3.2081022  -4.2464140   2.2276837
H    1.9083177  -3.7268247   1.6518969
O   -2.6987058  -1.8900977   4.5196227
H   -2.0166639  -1.2193094   4.5463303
H   -3.0838384  -1.8060972   3.6475745
O   -0.3355814  -0.4705113   4.2120974
H   -0.0812940   0.4505380   4.1586442
H    0.2602525  -0.8467356   4.8596223
O    1.5259231   0.8207696   1.2204296
H    1.8243683   1.2931407   0.4434823
H    2.2458140   0.2264670   1.4311734
O   -1.9422469  -4.6596938   1.8209359
H   -1.1250499  -4.5009462   1.3488773
H   -2.5007420  -3.9176453   1.5900709
O   -0.4573859  -1.1196750   1.5282712
H    0.0538991  -0.3969654   1.1647747
H   -0.3355105  -1.0475797   2.4747382
O    3.3575904  -0.8500484   2.1735095
H    3.4903980  -0.5868793   3.0839794
H    3.1312241  -1.7785890   2.2227214
O    1.2000401   1.8602758   3.7341891
H    1.0117781   2.7932795   3.8337518
H    1.3031031   1.7356176   2.7909555
O    0.3909267  -3.5413833   0.6591974
H    0.1293131  -2.6414519   0.8529319
H    0.4785988  -3.5659642  -0.2934623
O    0.9901559  -3.9140824   4.7059423
H    1.5255318  -3.8793882   3.9134651
H    1.2639849  -3.1507714   5.2141010
O    3.2673252   0.3349680   4.7995141
H    2.6792648   1.0453736   4.5438577
H    4.0403835   0.7775481   5.1493069
O   -1.5235580  -4.1380154   4.2766329
H   -1.9975148  -3.3060262   4.4646341
H   -1.6962725  -4.4467025   3.3672003
H   -0.5666216  -4.0465525   4.4442422
43
   Energy =     -850.5262558512  kJ/mol
O    2.1651610   0.3343233  -4.3232372
H    2.1445279  -0.0473271  -5.2006018
H    2.3897977   1.2534688  -4.4666290
O    0.6171491   4.3182003  -3.0550104
H    0.9334387   4.8046609  -2.2939794
H    1.4014630   3.9112691  -3.4225837
O   -1.2847143   2.8128441   0.2355925
H   -0.4586829   2.4396753   0.5426244
H   -1.2668985   3.7194135   0.5416412
O   -0.3589266   5.2652241   1.3271226
H    0.0900483   4.8522306   2.0644890
H   -0.8972524   5.9484621   1.7261744
O    4.4294105   2.4442398  -2.1022439
H    4.3197673   1.5064021  -1.9463912
H    4.1240632   2.8588341  -1.2955681
O    1.4463150  -0.5665523  -0.4741836
H    2.2913763  -0.6451850  -0.9163822
H    1.2924595  -1.4316957  -0.0950970
O    2.8309358   2.9712880  -4.1355368
H    3.4889393   2.8760352  -3.4471984
H    3.2763429   3.4601595  -4.8272509
O   -0.1496823   0.2307284  -2.7040072
H    0.5474735   0.2467544  -3.3594218
H    0.2741219  -0.0966562  -1.9108738
O    1.0994914   3.7296285   3.0276161
H    0.9336418   3.5852275   3.9590095
H    1.0826713   2.8537868   2.6422985
O    1.1829501   1.8468919   1.0131214
H    1.2964033   0.9530396   0.6906192
H    1.9044244   2.3373150   0.6196608
O    3.6740994  -0.3481787  -2.1137734
H    4.3699967  -0.9980939  -2.2096305
H    3.2755889  -0.2935000  -2.9821344
O    1.5053145   5.6127102  -0.6535105
H    1.7739573   6.5250234  -0.7601267
H    0.8232099   5.6402542   0.0171801
O    3.1880577   3.5913919   0.1673655
H    2.7129940   4.3863415  -0.0739245
H    3.6817498   3.8351613   0.9501144
O   -1.0583003   2.5705640  -2.2670593
H   -0.7421680   1.6689379  -2.4653431
H   -1.2284068   2.6847930  -1.3130147
H   -0.4367710   3.2453102  -2.5996318
43
   Energy =     -850.4853300621  kJ/mol
O   -2.5783855   0.7706239   0.7963004
H   -2.6349884   0.7347089   1.7509509
H   -2.2362709   1.6445247   0.6089339
O   -2.1572819  -2.1096170  -2.4552126
H   -1.7722301  -2.5249747  -3.2266168
H   -2.6332798  -1.3550315  -2.8014466
O   -2.8859700   0.1032056   3.3909061
H   -2.1338665  -0.4364401   3.6337522
H   -3.0023290   0.6993428   4.1304548
O   -3.3526999   0.3263470  -2.8799488
H   -3.7050019   0.6969660  -3.6888840
H   -2.6655524   0.9376093  -2.6153017
O   -1.2523630   1.6942811  -1.6966236
H   -0.6664905   0.9847307  -1.4336732
H   -0.6775961   2.3408108  -2.1058833
O   -0.9861010  -1.6859777   3.8407363
H   -1.4762719  -2.4954661   3.9832577
H   -0.4451761  -1.8652292   3.0718927
O   -2.7435755  -3.9283617   3.6514796
H   -2.3918699  -4.3684710   2.8778788
H   -2.9092303  -4.6351381   4.2750796
O    0.2832657  -2.5257583   1.3933335
H    0.0898727  -1.8938571   0.7011260
H    1.2371452  -2.6028230   1.3882041
O   -0.6706388  -0.7883040  -0.4577985
H   -1.1007127  -1.3170722  -1.1295811
H   -1.3904181  -0.4012642   0.0401666
O   -3.5666995  -3.7419039  -0.6216451
H   -3.1185558  -3.2624393  -1.3181593
H   -2.8662750  -4.0157008  -0.0297904
O   -4.7176493  -2.0161501   2.9803982
H   -4.1508877  -2.7391644   3.2485082
H   -4.2078662  -1.2286978   3.1698482
O   -1.5522295  -4.5516122   1.2088511
H   -1.1808025  -5.4046100   0.9846012
H   -0.8008900  -3.9590479   1.2232639
O   -4.9410233   0.1480916  -0.4936873
H   -4.2029792   0.4957660   0.0065773
H   -4.6448004   0.1679029  -1.4034734
O   -5.2322988  -2.1692898   0.5056761
H   -5.0688359  -2.1219250   1.4665205
H   -5.1874704  -1.2855102   0.0944467
H   -4.6201177  -2.7934456   0.0722599
43
   Energy =     -850.2261940167  kJ/mol
O   -1.3160632   1.5950070  -2.4341148
H   -1.7699994   2.4055761  -2.6638340
H   -0.3973048   1.7683964  -2.6382479
O    1.0776532  -2.7492616  -1.7368933
H    1.2403356  -2.2521631  -0.9354703
H    1.3559182  -3.6405465  -1.5270576
O   -1.1330235  -3.0643032   2.2808610
H   -0.1811109  -3.1365389   2.3479108
H   -1.4076481  -3.8845450   1.8714272
O    1.6441530  -3.6097291   2.0961529
H    2.1643919  -3.9641003   2.8170022
H    1.6759628  -4.2876269   1.4213982
O    1.4025470   1.5140264  -2.7525295
H    1.4597074   0.6515379  -3.1632576
H    1.9438461   2.0786945  -3.3038883
O   -1.5869849  -2.7205137  -1.7286552
H   -1.9245029  -2.2295618  -2.4775872
H   -0.6373358  -2.7158260  -1.8469595
O    1.7462589   1.2765955  -0.0190140
H    2.2717069   1.9766028   0.3679554
H    1.8057754   1.4254563  -0.9624914
O   -1.0551584   0.9478419   0.3479931
H   -0.1054156   1.0449461   0.4144054
H   -1.2688222   1.2713411  -0.5269625
O    1.2141198  -5.1634053  -0.1821104
H    1.5781774  -6.0261793  -0.3794284
H    0.2671041  -5.3004155  -0.1665974
O   -1.5667741  -4.9780839  -0.0428915
H   -1.8181644  -4.3887474  -0.7537619
H   -2.1859073  -5.7052807  -0.1038016
O   -1.6772029  -0.8402181  -3.7910068
H   -1.7300553   0.0333127  -3.4037062
H   -2.2283856  -0.7902722  -4.5717465
O    1.2125905  -1.3663484   0.5535278
H    1.6877100  -0.5363227   0.5193221
H    1.6687141  -1.8765140   1.2225073
O    1.2300126  -0.8882686  -3.8322793
H    0.2975792  -0.9800850  -4.0271871
H    1.4194874  -1.6025116  -3.2241613
O   -1.9285957  -1.4357004   0.4611261
H   -1.5791455  -1.9828469   1.1896183
H   -1.5050590  -0.5567913   0.4432090
H   -1.8390889  -1.8899446  -0.3978479
43
   Energy =     -850.2201170759  kJ/mol
O    0.3709065   1.2457272  -1.8270413
H    0.9461333   1.9308659  -2.1669682
H   -0.4478084   1.6982023  -1.6249929
O   -3.6401178  -3.9362981  -1.5358017
H   -2.8490311  -4.4293471  -1.7524484
H   -3.4381951  -3.0355987  -1.7884262
O   -0.3395498  -3.6315444   2.3233780
H   -0.6620119  -4.4614653   1.9725208
H   -1.1273536  -3.1043551   2.4548613
O   -1.6633010  -5.8299735   1.1084330
H   -1.6507508  -6.6816857   1.5446440
H   -2.5698863  -5.5336261   1.1867441
O    0.8392959  -3.3027085  -1.6686790
H    0.1762135  -3.9926011  -1.6835534
H    0.4662607  -2.5998711  -2.2003891
O   -2.1791043  -0.2634311   0.4828099
H   -2.4305096  -0.7371142  -0.3098255
H   -2.5172832  -0.7992820   1.1999919
O   -0.2908931  -1.0927807  -3.0972318
H    0.0347776  -0.2537150  -2.7720263
H   -0.0946712  -1.0796046  -4.0338078
O    0.5569919   0.0021383   0.7196391
H    0.7963336   0.4741689  -0.0777027
H   -0.3978215  -0.0541053   0.6877142
O   -3.9947273  -4.3960452   1.0330947
H   -3.9833604  -4.1869277   0.0992896
H   -4.8802953  -4.7204246   1.1955706
O   -2.8423491  -2.2797114   2.3741762
H   -3.4020712  -2.9539320   1.9894830
H   -3.2480698  -2.0841024   3.2185571
O   -2.1032150   2.0388431  -1.0336625
H   -2.3678031   2.9217855  -0.7762577
H   -2.3006016   1.4969811  -0.2699378
O   -1.1377051  -5.3175543  -1.5785310
H   -0.9523707  -6.0821654  -2.1233909
H   -1.2174804  -5.6684815  -0.6917744
O   -2.8257598  -1.2682704  -2.0338260
H   -3.4239900  -0.6374413  -2.4338592
H   -2.0178521  -1.1873279  -2.5403679
O    1.2131433  -2.4339801   0.6981018
H    0.6529965  -2.9132436   1.3374199
H    1.1025643  -2.7872857  -0.2047454
H    1.0416343  -1.4737915   0.7265283
43
   Energy =     -850.1547263317  kJ/mol
O    0.1925802  -0.5756682  -3.5616800
H    0.3551114   0.3603951  -3.4467001
H   -0.0288676  -0.6687334  -4.4880444
O   -0.9718977   2.5497420  -0.5520408
H   -0.4729733   2.8731270   0.1978578
H   -0.3106788   2.3666644  -1.2192164
O   -1.6571567  -0.2290862   2.5045418
H   -1.2217444   0.4644564   2.9997853
H   -1.0391116  -0.9595771   2.5204972
O    0.0152304   1.6604476   3.8575143
H    0.7909921   1.1154617   3.9880340
H   -0.2418396   1.9271796   4.7399090
O    3.3393697   1.1767929  -1.5994587
H    4.2002370   1.5735534  -1.7311395
H    3.2178772   1.1767114  -0.6502006
O    1.0556425  -1.3999700   0.0519370
H    1.3034614  -0.4970939   0.2500576
H    1.6637813  -1.6703063  -0.6357670
O    0.9071492   1.9835494  -2.6302016
H    0.9729729   2.7458299  -3.2050467
H    1.8049178   1.8238107  -2.3397771
O   -1.3303621  -1.4267897  -1.3390015
H   -0.4946727  -1.5248708  -0.8830907
H   -1.0897584  -1.1633189  -2.2270016
O    2.1334707  -0.0640325   3.5333658
H    2.8312413  -0.2913669   4.1476022
H    1.7046228  -0.8970556   3.3383957
O    0.5455765  -2.0575561   2.5668346
H    0.4456012  -2.9641472   2.8565739
H    0.8048785  -2.1264565   1.6482125
O    2.5553759  -1.5774462  -2.1774617
H    3.0471162  -0.7569840  -2.1477188
H    1.8674935  -1.4215859  -2.8242821
O    2.2487044   1.0185376   0.8918552
H    1.7792064   1.8244001   1.1063513
H    2.5199947   0.6661090   1.7392317
O    0.6692955   3.1873823   1.6674503
H    0.9463945   4.0886949   1.8308608
H    0.3666355   2.8713620   2.5185551
O   -2.2366077   0.4228804   0.0906645
H   -1.7896155   1.2547352  -0.1551021
H   -1.9876789  -0.3043466  -0.5104686
H   -2.0624699   0.1885302   1.0217615
43
   Energy =     -849.9633067931  kJ/mol
O   -1.5952659  -0.4951328   0.9523374
H   -0.9106502  -0.9075074   1.4787401
H   -2.4099301  -0.8818194   1.2727231
O    0.7044598   1.0103578  -1.6516926
H    0.2865395   1.5785111  -1.0048575
H    0.9761741   1.6033369  -2.3519771
O   -3.3075001  -2.3592598   2.1369748
H   -2.9588255  -2.4979989   3.0173320
H   -4.2559748  -2.4343563   2.2399670
O    2.4575531  -0.5440800  -0.0040108
H    2.2827519  -0.0879910   0.8189586
H    2.0092044  -0.0209181  -0.6681918
O   -0.5225325   1.9688632   0.7067440
H   -1.1498806   1.2590909   0.8427912
H   -1.0369007   2.7682428   0.8175088
O   -1.6328546  -2.8239547   4.3082153
H   -1.8596609  -2.8718125   5.2367194
H   -1.2865303  -3.6916439   4.1007876
O   -0.5078648  -5.0288400   3.1045861
H   -0.4809975  -5.9449440   3.3800544
H    0.4098038  -4.7902829   2.9748707
O    0.2882574  -1.4462139   2.8106569
H   -0.2650741  -1.6007284   3.5760332
H    0.6989416  -0.5983095   2.9787281
O    1.5032313   0.9619337   2.3374604
H    0.8713345   1.5256412   1.8916000
H    2.0823465   1.5684586   2.7985508
O    2.0231844  -3.2357142  -0.2778725
H    2.2202640  -2.3016561  -0.2104462
H    2.0544341  -3.5532679   0.6243661
O   -1.8683695  -4.3815258   0.6751003
H   -2.4451256  -3.7121452   1.0427049
H   -1.3856820  -4.7221321   1.4279956
O    1.8011696  -3.6994057   2.5398850
H    1.4473122  -2.8279830   2.7166863
H    2.6230165  -3.7284860   3.0293472
O   -1.1706855  -1.1310862  -1.7185643
H   -0.5048042  -0.5072799  -2.0072147
H   -1.3913819  -0.8524497  -0.8300227
O   -0.3197698  -3.4578332  -1.1674538
H   -0.9099273  -3.8386093  -0.4900254
H   -0.6455917  -2.5908500  -1.4746440
H    0.5987457  -3.3969519  -0.8437127
43
   Energy =     -849.5586302817  kJ/mol
O    3.3394913   1.2150743  -1.2388660
H    3.3960852   2.0519316  -1.6996461
H    2.5451904   1.2857316  -0.7097679
O    5.0608044  -4.0454037   0.1214487
H    5.3092242  -4.8749795  -0.2859123
H    4.1222508  -4.1312437   0.2875808
O    0.4266473  -3.7467106   2.6390923
H    0.8123259  -3.1558845   3.2856431
H    0.2327180  -4.5453429   3.1294280
O    3.5328072  -1.2799966  -2.6523364
H    3.3086556  -0.4023096  -2.3436734
H    2.7619387  -1.8097109  -2.4498125
O    1.3474907  -2.8474680  -1.8480182
H    0.6206344  -2.2697803  -1.6160523
H    0.9942919  -3.4140377  -2.5336570
O    1.4872716  -1.5965661   4.0286046
H    0.8537792  -0.8954099   3.8772155
H    1.7173426  -1.5163653   4.9540701
O    5.2885029   0.0509386   0.5482090
H    4.6611078  -0.3247053   1.1655568
H    4.7779903   0.6822550   0.0415851
O    1.2977036   0.6023939   0.4871437
H    0.7450569   1.0206419   1.1470690
H    1.8515036   0.0007290   0.9842918
O    2.4140520  -3.5546476   0.5569722
H    1.7434973  -3.8758720   1.1594857
H    1.9520916  -3.4300520  -0.2718340
O   -0.3208510   0.1766610   2.9489301
H   -0.8972411   0.7581975   3.4443502
H   -0.9122704  -0.4511984   2.5343617
O    3.0206504  -1.1153873   1.7041253
H    2.8678976  -1.9639092   1.2887598
H    2.7611176  -1.2445131   2.6161673
O   -0.4083375  -1.1423111  -0.8930712
H    0.1394671  -0.4646232  -0.4974699
H   -0.9049830  -1.5071043  -0.1608688
O   -1.5056981  -1.9888335   1.6427893
H   -2.4172067  -2.2729101   1.7083936
H   -0.9989982  -2.7296828   1.9748266
O    5.4887949  -1.8272367  -1.1372491
H    5.5490912  -1.0973701  -0.4923889
H    5.3648044  -2.6857933  -0.6903795
H    4.7847180  -1.6638373  -1.7928114
43
   Energy =     -848.8140643977  kJ/mol
O   -0.2595306   2.9986567   1.5776722
H   -0.9863457   3.3888594   1.0925609
H   -0.1227404   3.5874131   2.3196328
O   -2.1751200   2.0461364  -1.8307709
H   -1.2543034   2.0065168  -2.0884112
H   -2.6386567   1.5767038  -2.5240371
O   -1.7968186  -2.5577007  -0.7200935
H   -2.6648487  -2.1600769  -0.6547465
H   -1.5421568  -2.4291177  -1.6335840
O   -1.2730111  -1.8662293  -3.4338245
H   -1.9970016  -1.2591601  -3.5859953
H   -1.4081463  -2.5657879  -4.0727356
O    1.8718148  -0.5932330  -0.3848285
H    1.9355000   0.3487098  -0.2281781
H    1.7149241  -0.6699160  -1.3257622
O   -3.2937894   1.0456920   0.4118202
H   -2.7893546   1.3713259  -0.3334042
H   -3.7354299   1.8202591   0.7594561
O    1.8152376   2.2261736  -0.1127384
H    1.1943151   2.5817214   0.5227868
H    2.6179150   2.7274266   0.0297589
O   -1.2447008   0.3745659   2.1536914
H   -0.7527173   1.1948890   2.1241363
H   -2.0412591   0.5544037   1.6546879
O   -3.4149462  -0.0966917  -3.3504658
H   -4.0611524   0.0040306  -4.0491244
H   -3.9099552  -0.4597676  -2.6163042
O   -4.2450825  -1.1049599  -0.9127948
H   -4.1609143  -0.3620897  -0.3153747
H   -5.0702661  -1.5208044  -0.6638036
O   -2.4724271   3.8714961   0.1305662
H   -2.7087242   4.7956089   0.0529098
H   -2.4187305   3.5608193  -0.7730089
O    1.1944631  -0.5883110  -3.1329919
H    0.4051339  -1.0811027  -3.3565248
H    1.8288420  -0.8329836  -3.8064531
O    0.3868313   2.0714616  -2.5569619
H    0.9507946   2.2576111  -1.8065320
H    0.7070011   1.2358780  -2.8962885
O   -0.1085065  -1.5145724   0.9000066
H    0.6724682  -1.1830772   0.4179536
H   -0.5293619  -0.8062889   1.4228842
H   -0.7472111  -1.9349701   0.2937823
43
   Energy =     -848.7909813604  kJ/mol
O    1.2522442  -0.7996707  -4.8710857
H    1.7968537  -0.7606051  -4.0851305
H    0.9320223   0.0948388  -4.9858111
O   -2.5272517   0.0458596  -4.0653674
H   -1.9080049   0.7668106  -4.1776803
H   -2.8169921   0.1178753  -3.1561284
O   -2.6892300  -2.5234819  -0.1804321
H   -3.4418165  -3.0411156   0.1050852
H   -2.1173616  -2.4885104   0.5861152
O   -3.7648701   1.4047475   0.9230402
H   -4.5392846   1.6312634   1.4376508
H   -3.1065834   1.1625430   1.5740754
O    1.1930259   2.1853421  -2.2421261
H    1.5150457   3.0521859  -1.9956786
H    0.5797316   1.9503834  -1.5460545
O    0.8244724  -1.4826866  -0.5664559
H    0.4463344  -0.6057089  -0.6278810
H    1.6950934  -1.3962847  -0.9542767
O   -0.1891257   1.6516043  -4.6026484
H    0.2543100   2.0446024  -3.8511376
H   -0.2461279   2.3591133  -5.2445464
O   -0.7368477  -3.1530678  -2.1369512
H   -0.1340671  -2.6193350  -1.6196156
H   -1.5447597  -3.1678498  -1.6242027
O   -1.2765229   0.6356596   2.1391994
H   -1.0585097  -0.2949521   2.1869838
H   -0.9348741   1.0042563   2.9536095
O   -0.6138188  -2.0691566   1.6600074
H    0.1144291  -2.0180390   1.0412237
H   -0.3320413  -2.7130355   2.3095246
O    2.6324572  -0.2250236  -2.4193547
H    2.3599812   0.6874441  -2.3244294
H    3.5862434  -0.1848552  -2.4866581
O   -0.4315062   0.9223440  -0.5297162
H   -1.3002424   0.7022053  -0.8654060
H   -0.5701000   1.0916776   0.4019324
O   -2.8746391   0.0641854  -1.2881844
H   -2.9267712  -0.8256373  -0.9398324
H   -3.4467138   0.5785826  -0.7189944
O   -0.9688903  -1.9467661  -4.3565379
H   -1.6359443  -1.2377169  -4.2896512
H   -0.1003260  -1.5922119  -4.6250020
H   -0.9037216  -2.4518677  -3.5241852
43
   Energy =     -848.6683267261  kJ/mol
O   -3.9460722   1.8134810   0.6306679
H   -4.8210784   2.0937250   0.8983967
H   -3.5798624   1.3939875   1.4089783
O    0.9288138   0.2472782  -0.4957401
H    1.8029960   0.2686167  -0.8845864
H    0.3430510   0.5028328  -1.2080778
O   -2.4452111   0.4646728   2.3266154
H   -1.5941108   0.8521387   2.1232690
H   -2.5221618   0.5401305   3.2775287
O   -1.1653972   1.1646361  -2.0461512
H   -1.1661784   1.3512698  -2.9847771
H   -1.3715113   2.0036402  -1.6345199
O   -1.8065785   3.2131794  -0.3251593
H   -2.6621476   2.9405935   0.0058235
H   -1.9083151   4.1458814  -0.5137541
O   -2.1407276   0.5950022   5.1415764
H   -2.1343093  -0.3383079   5.3531000
H   -2.6654746   0.9945770   5.8349968
O   -1.7896280  -2.1459299   4.8979489
H   -0.9179228  -2.1032074   4.5053216
H   -1.7124473  -2.8109737   5.5817699
O    0.5435811   0.9746150   4.1893328
H   -0.2798994   1.0895093   4.6631791
H    0.4390690   1.4993639   3.3958801
O   -0.1366377   1.8205920   1.5696691
H   -0.5408842   2.5390166   1.0835600
H    0.3751086   1.3459236   0.9149503
O    0.0318071  -2.0430491   0.9062846
H    0.4004941  -1.3201207   0.3990415
H    0.2614016  -1.8414308   1.8131957
O   -3.7363954  -2.3533529   2.8760362
H   -4.1724323  -3.2006066   2.9648295
H   -3.1015926  -2.3340088   3.5919290
O    0.5611316  -1.6068454   3.6171938
H    1.3938151  -1.9921040   3.8893433
H    0.6498274  -0.6758111   3.8200715
O   -3.3404726  -0.3896778  -0.9992551
H   -2.6193965   0.0177225  -1.4787605
H   -3.7371056   0.3285444  -0.5066190
O   -2.4803077  -2.1734450   0.6068863
H   -1.5142675  -2.1084703   0.7282543
H   -2.9465149  -2.1673167   1.4640905
H   -2.8117723  -1.4694956   0.0180129
43
   Energy =     -848.1646652823  kJ/mol
O    0.3474915  -0.2040616  -3.2150194
H   -0.3180083   0.4291710  -3.4833062
H    0.0182937  -0.5637666  -2.3915557
O    3.5479052  -3.8367249  -1.6197157
H    3.8985320  -3.5752568  -0.7685127
H    2.6334478  -4.0581249  -1.4447844
O    2.3852525  -3.5250358   2.8554461
H    2.5727209  -4.0946597   3.6012580
H    1.6683613  -3.9607784   2.3949609
O    1.3385057  -2.3625670  -4.7387173
H    0.7923080  -1.6796913  -4.3498727
H    0.8791738  -3.1786018  -4.5413532
O    0.1551180  -4.9341101  -3.9983876
H    0.7066071  -5.6323601  -4.3507481
H   -0.7235769  -5.1379420  -4.3180735
O    1.3312453  -0.9714770   2.9109744
H    1.7422871  -1.8115742   3.1137861
H    1.4042138  -0.4669250   3.7208843
O    3.0327608   0.2572023  -2.2826448
H    2.1431822   0.4123045  -2.5995747
H    2.9377509   0.1693802  -1.3344298
O    0.1849520  -1.5889251  -0.8933589
H   -0.4506047  -1.5830877  -0.1778976
H    1.0051382  -1.3081518  -0.4880044
O    4.1755115  -2.7910052   0.9315693
H    5.0796612  -2.7076628   1.2339244
H    3.7119938  -3.1893263   1.6680086
O   -0.9838245  -1.8477994   1.6329266
H   -0.3511424  -1.4260649   2.2140502
H   -1.8367384  -1.6303014   2.0085379
O    2.4747558  -0.6892092   0.3069766
H    2.1731030  -0.4080208   1.1705679
H    3.1350289  -1.3575204   0.4893247
O    0.8407839  -4.2169571  -1.2623201
H    0.4795912  -4.6258307  -2.0485857
H    0.5146263  -3.3176203  -1.2881245
O    0.3020140  -4.4383907   1.5217206
H   -0.3208520  -3.7123016   1.5478702
H    0.4463310  -4.5972450   0.5890957
O    3.4736951  -2.0090114  -3.3725232
H    2.7310988  -2.1812591  -3.9816759
H    3.3985171  -1.1267589  -2.9624447
H    3.5474973  -2.7089774  -2.6966635
43
   Energy =     -848.0715522520  kJ/mol
O   -3.0422147  -2.0214646   1.6682899
H   -2.2461424  -1.5259332   1.4770602
H   -3.7056798  -1.6409759   1.0930563
O    1.5841187  -1.4848218   5.9823487
H    1.5644201  -1.4731645   6.9390761
H    2.3252289  -0.9253710   5.7507851
O    2.6192043  -3.6471675   2.3593599
H    2.9783591  -2.7609833   2.3201601
H    3.3781676  -4.2189055   2.2455986
O   -2.6885339  -1.8766963   4.5178161
H   -2.0221749  -1.1917994   4.5700946
H   -3.0862681  -1.7591578   3.6553524
O   -0.3589002  -0.4142546   4.3095963
H    0.2508193  -0.7883157   4.9453413
H   -0.0866329   0.4992718   4.2247944
O    1.4650948   0.7635053   1.2193314
H    1.5512575   1.1738297   0.3590633
H    0.6961066   0.1993782   1.1401551
O   -2.0351985  -4.5751889   1.6848111
H   -2.5566154  -3.7978805   1.4853936
H   -2.5877021  -5.3096483   1.4180520
O   -0.5152637  -1.0514810   1.6164229
H   -0.1153955  -1.8713506   1.3269915
H   -0.3590026  -1.0284080   2.5602987
O    3.4152240  -1.0924089   2.2842000
H    2.8557010  -0.5079948   1.7730782
H    3.5044515  -0.6581375   3.1323145
O    1.2488572   1.8572456   3.7127506
H    1.3224512   1.6983031   2.7719146
H    1.0940017   2.7988185   3.7856305
O    0.4238808  -3.3655911   0.6938674
H   -0.2105402  -4.0617324   0.8634212
H    1.2192982  -3.6512976   1.1427929
O    0.9940732  -3.8796719   4.5793914
H    1.2705536  -3.1346254   5.1126039
H    1.5682257  -3.8533072   3.8142084
O    3.2823181   0.3267609   4.7888534
H    4.0663035   0.7646151   5.1197643
H    2.7034298   1.0405575   4.5219562
O   -1.4956945  -4.0817068   4.1945885
H   -1.7073313  -4.4007652   3.2970379
H   -0.5329672  -3.9795861   4.3167081
H   -1.9686331  -3.2524640   4.3967542
43
   Energy =     -847.7867891363  kJ/mol
O    3.9174056   1.1552597  -4.7110470
H    3.0873726   1.6134207  -4.8413732
H    4.3200483   1.1366336  -5.5790235
O   -0.2498518   0.4778289  -3.5327313
H   -0.7827127   0.8150337  -2.8128677
H    0.3205764   1.2081805  -3.7715814
O    0.7379466  -1.9316314  -0.2394077
H    1.4945625  -1.6033952   0.2460248
H   -0.0021737  -1.4301763   0.1020830
O   -1.1416431  -0.1195048   0.9160435
H   -1.7743417  -0.4647681   1.5455966
H   -0.5386360   0.4033740   1.4440883
O    2.4872924   3.9362092  -2.3060185
H    2.6593208   4.8748483  -2.2338092
H    3.3509280   3.5285529  -2.2443647
O    4.6281869   0.0291735  -0.8408094
H    4.0524457  -0.1302989  -0.0931852
H    5.4904808  -0.2633284  -0.5462874
O    1.5034959   2.5270794  -4.4295021
H    1.7736668   3.1644950  -3.7687750
H    1.0997990   3.0531825  -5.1194988
O    3.5708457  -1.1641967  -3.1708378
H    3.6926132  -0.4597224  -3.8070296
H    3.9790747  -0.8370273  -2.3694886
O    1.0117843   1.3774064   1.8118004
H    1.0665987   1.9215890   1.0264904
H    1.0593284   1.9987714   2.5380899
O    2.8096264  -0.6188802   1.2064248
H    2.3043046   0.1163311   1.5527851
H    3.1398462  -1.0701179   1.9830783
O    4.7033605   2.4989389  -2.3072494
H    4.6810292   1.7755016  -1.6811575
H    4.6791659   2.0748975  -3.1648360
O   -1.6280631   1.5289106  -1.2886934
H   -2.5096998   1.8891493  -1.3824811
H   -1.6896669   0.9355569  -0.5403702
O    0.9903414   2.2764831  -0.6426536
H    1.4576413   2.9770046  -1.0973530
H    0.0886803   2.3471114  -0.9554958
O    1.1030791  -1.5246107  -2.7331406
H    0.5826932  -0.7595755  -3.0431491
H    2.0531458  -1.4071935  -2.9222757
H    0.9490304  -1.6974615  -1.7852075
43
   Energy =     -847.6914093689  kJ/mol
O    1.8777717   4.0075871  -3.9074312
H    2.5726734   3.3502571  -3.9371003
H    2.3045126   4.8202627  -4.1781745
O   -1.9391617   2.7089200  -1.9271361
H   -1.0464451   2.9846278  -1.7200283
H   -2.0567037   1.8923400  -1.4421285
O   -2.6691922  -0.2206025  -4.7423049
H   -1.7852151  -0.5853981  -4.7791831
H   -3.0774019  -0.6559613  -3.9941880
O   -3.1821695  -1.7323904  -2.3655562
H   -2.4849730  -2.3871236  -2.3986121
H   -3.9864803  -2.2427917  -2.2737630
O    2.3940162   1.1182524  -1.4586707
H    1.7860168   0.3806026  -1.4132751
H    1.8618378   1.8818752  -1.2361449
O    1.7124074   0.5430121  -5.7224445
H    2.1669910   0.3487802  -6.5418827
H    2.4029992   0.8373208  -5.1288819
O    0.7335477   3.4738373  -1.4238959
H    1.1140550   3.8521858  -2.2163085
H    0.8202086   4.1616141  -0.7641200
O   -0.0312109   2.7995235  -5.6266328
H    0.5433011   3.3520540  -5.0970130
H    0.4823134   2.0092449  -5.7927769
O   -0.8204617  -3.1731547  -2.4778925
H   -0.6754655  -4.0689185  -2.1738619
H   -0.2630948  -2.6356982  -1.9154569
O   -0.0619408  -1.0625016  -4.3607695
H    0.6267857  -0.7248023  -4.9330162
H    0.0587767  -2.0117606  -4.3744042
O    3.3369967   1.6936625  -3.8371523
H    4.2903030   1.6098104  -3.8319422
H    3.0650701   1.3944482  -2.9697551
O    0.3363769  -0.8013068  -1.6133321
H    0.1577327  -0.6566177  -2.5423114
H   -0.4150863  -0.4174671  -1.1618664
O   -2.1422444   0.1832171  -0.6714978
H   -2.4423376   0.1589481   0.2369109
H   -2.6895980  -0.4594879  -1.1222588
O   -2.2070212   2.2517380  -4.4102479
H   -2.4506448   1.3185079  -4.5582837
H   -2.1235114   2.4496361  -3.4583823
H   -1.3927304   2.4865823  -4.8939465
43
   Energy =     -847.5929893205  kJ/mol
O   -1.4482245   0.3419274  -0.7741677
H   -0.7464818   0.3056569  -0.1244811
H   -2.2333647   0.5496613  -0.2679535
O    0.3096561  -0.7909646  -4.0996767
H    0.0333135   0.0988967  -3.8814267
H   -0.0608575  -0.9512555  -4.9673620
O    0.8338460   0.0116634   0.5165183
H    1.0424740   0.5043082   1.3100084
H    1.4246970   0.3655671  -0.1479352
O    2.9720025  -0.7968764  -3.3555537
H    2.1342173  -0.8927686  -3.8080710
H    3.6241350  -0.7945886  -4.0559602
O   -0.2477639   1.6066360  -2.8736378
H   -0.8271423   1.3476449  -2.1573309
H   -0.6528189   2.3937748  -3.2372229
O    3.8961058   1.7717445   0.7344556
H    3.4459564   1.8589462  -0.1055519
H    4.3078090   0.9086153   0.6975823
O    2.8220874  -1.1853843   3.0865879
H    2.5849781  -0.2590183   3.1250124
H    3.1392801  -1.3885600   3.9663377
O    2.1120634   1.3727661   2.6411929
H    1.9203916   2.0905744   3.2444048
H    2.7884544   1.7212554   2.0607606
O    2.2726844   1.2240901  -1.5369870
H    2.6572273   0.6303475  -2.1815393
H    1.5450280   1.6405148  -1.9984605
O    3.2483546  -2.5345040  -1.1434116
H    3.7052937  -1.9985894  -0.4954506
H    3.2152367  -1.9867591  -1.9274588
O    0.5719165  -2.6346500   2.1606334
H    0.5569757  -3.4214824   2.7051724
H    1.3049339  -2.1216621   2.5003099
O    4.5294171  -1.0447678   0.8725367
H    4.0555239  -1.2045249   1.6884743
H    5.4161169  -1.3612588   1.0441417
O   -0.8705261  -2.1659048  -1.8772416
H   -0.4948485  -1.8534127  -2.7000819
H   -1.2422539  -1.3833459  -1.4707058
O    0.9179501  -3.1422540  -0.3533828
H    0.7802875  -2.9004560   0.5819077
H    0.2311520  -2.7509046  -0.9255189
H    1.8128716  -2.8966687  -0.6550264
43
   Energy =     -847.5915303814  kJ/mol
O   -0.5568623   2.9778740  -1.4881182
H   -0.5613613   3.5520679  -2.2537110
H    0.3081435   2.5686427  -1.5001995
O   -2.4794259   1.0191052   3.1712766
H   -2.9635130   1.7004123   2.7050882
H   -3.1392189   0.5806840   3.7082228
O    1.8637097   1.8044509  -1.1949395
H    2.4489931   1.7025270  -1.9452102
H    1.7004108   0.9105138  -0.8948375
O   -0.8681994   4.2337475   1.0229452
H   -1.7357642   3.8926034   1.2392859
H   -0.6947180   3.9061425   0.1406582
O   -2.6296296   1.2902011  -0.8271898
H   -3.1606612   0.9845853  -1.5623467
H   -1.9335306   1.8069517  -1.2324875
O    1.3774734  -0.4826989   0.0093802
H    2.0457078  -0.5444769   0.6916540
H    0.5534769  -0.3938805   0.4879116
O    3.2371390  -0.1480302   2.1227697
H    2.7544446  -0.4227615   2.9021156
H    4.1002971  -0.5494175   2.2212466
O    1.3379542  -0.8050770   3.9875146
H    1.4873406  -1.1748489   4.8574592
H    0.8002133  -1.4572033   3.5387192
O   -0.2532097  -2.4733592   2.5627556
H   -0.6818048  -2.0018366   1.8487360
H    0.0455304  -3.2909613   2.1650970
O   -1.2260063  -0.3693012   1.0627368
H   -1.7349104  -0.0748368   0.3076483
H   -1.6208845   0.0815922   1.8088050
O    2.9305883   2.5512395   1.3389263
H    2.6740366   2.4073397   0.4282532
H    3.1422067   1.6783872   1.6693770
O    0.0426267   1.6960193   4.2183849
H   -0.8687920   1.5150172   3.9894628
H    0.4811785   0.8485476   4.1454786
O   -3.3578472   2.8576727   1.3214665
H   -4.1731383   3.3573804   1.2834670
H   -3.3468234   2.3542632   0.5076431
O    0.9581447   3.4657557   2.6391983
H    0.6155996   2.7925668   3.2569889
H    1.7337659   3.1345472   2.1483844
H    0.2607534   3.7771220   2.0318417
43
   Energy =     -847.4919561208  kJ/mol
O    1.9582834   2.4403236   2.4915941
H    2.6624426   3.0869005   2.5357452
H    1.7412358   2.2591372   3.4058769
O    2.1915070  -0.7166070   5.3460085
H    2.8279927  -0.9416382   4.6677032
H    1.5918815  -1.4621021   5.3691942
O    0.3366204  -3.1879279   1.1309333
H    1.0838314  -3.5756339   1.5861376
H   -0.1983968  -2.8085534   1.8278428
O   -1.1232054  -1.9110104   3.1099117
H   -2.0452808  -2.0125470   2.8747130
H   -0.9863307  -0.9643556   3.1409133
O   -1.2766906   0.3474713  -0.1026624
H   -1.0500266   1.2104863   0.2432852
H   -1.9548675   0.0223042   0.4891093
O    3.7383311  -1.5899660   3.1045284
H    3.4121847  -2.4873610   3.0400146
H    4.6896175  -1.6832053   3.1515591
O   -0.5401262   2.6359689   1.3682045
H    0.3745298   2.7924052   1.6022632
H   -0.9055566   3.5097743   1.2311786
O    2.7482775   0.1167601   1.0781098
H    2.4875173   0.8902007   1.5777548
H    3.1322829  -0.4708560   1.7285699
O    0.5042198  -3.0157102   4.9738407
H    0.1247245  -3.4767358   5.7216977
H   -0.2510855  -2.7138669   4.4696030
O    2.2751822  -3.9416478   3.0788685
H    2.6088476  -4.8359839   3.1472900
H    1.7018308  -3.8406982   3.8384268
O    1.0147526   1.6189023   4.9078704
H    1.4530386   0.7969115   5.1271597
H    1.0591563   2.1363643   5.7116817
O   -3.2095045  -0.3856045   1.9618003
H   -4.1494634  -0.3045571   1.8013014
H   -3.0313881   0.2389352   2.6647057
O   -1.2301251   0.8299626   3.4106792
H   -1.0258845   1.4713196   2.7303864
H   -0.6819808   1.0844665   4.1527148
O    0.8487800  -1.0664174  -0.1432870
H    0.0380311  -0.5237297  -0.1623156
H    1.5789973  -0.5973259   0.3027193
H    0.6835244  -1.9363840   0.2666328
43
   Energy =     -847.4389114717  kJ/mol
O   -1.6408084   0.3899164  -2.3896768
H   -1.2685068  -0.3466706  -1.9052364
H   -1.9605067   0.0038895  -3.2049237
O    0.1985987   2.2363248   2.2771661
H   -0.2121340   1.4866953   2.7075211
H    1.1305111   2.0196938   2.2556806
O   -0.8452906  -0.0662827   3.3925923
H   -1.2447940  -0.0323793   4.2615566
H   -1.5725775  -0.2600939   2.8015404
O    0.5992397   2.1596332  -1.9046723
H   -0.0296988   1.6145955  -2.3771356
H    1.2592685   1.5438216  -1.5868840
O    2.0039823   0.3078303  -0.4248909
H    2.3357924   0.7695721   0.3448803
H    2.6146256  -0.4181749  -0.5509167
O    1.0027172  -3.2167062   0.5390019
H    0.7843641  -4.1483974   0.5278307
H    0.9069360  -2.9587936   1.4556034
O   -3.0487598   1.6798324  -0.4259102
H   -3.8532191   2.1533718  -0.6367580
H   -2.8106327   1.2369209  -1.2401437
O   -0.4093684  -1.0411579  -0.4891016
H   -0.1399378  -1.9454010  -0.3290926
H    0.3816561  -0.5245470  -0.3366398
O    0.9855415  -2.2010913   2.9855617
H    0.3446463  -1.5163175   3.1757969
H    1.8341686  -1.7716628   3.0917427
O    3.4405865  -2.0785618   0.0803553
H    4.0875330  -2.5738388  -0.4216527
H    2.6852812  -2.6630941   0.1410787
O   -2.4578435  -0.5615796   1.3547533
H   -1.7757956  -0.7501589   0.7104709
H   -2.9535275   0.1632455   0.9742572
O    2.9066527   1.4718089   1.9277942
H    3.5912751   2.1379308   1.9863174
H    3.2792660   0.7058126   2.3639826
O    3.6302014  -1.0742632   2.6650988
H    4.3448635  -1.3761071   3.2254556
H    3.7852522  -1.5058156   1.8251149
O   -0.7963565   2.9270901   0.0641074
H   -0.2181142   2.7007241  -0.6886076
H   -1.6976498   2.5753457  -0.0629039
H   -0.4133929   2.6242269   0.9089733
43
   Energy =     -847.2255760353  kJ/mol
O   -2.4728744   2.5408017  -2.2327414
H   -3.4055746   2.3301330  -2.2719880
H   -2.0597617   1.7411797  -1.9074818
O    1.2701316   4.4212482  -1.5090879
H    0.3877576   4.4782145  -1.1429974
H    1.7918965   4.0174187  -0.8158821
O   -0.9080862   0.6142197  -1.2052032
H   -1.2431692  -0.2304971  -0.9051630
H   -0.6171769   1.0542714  -0.4067187
O    2.4668266   2.9038128   0.5529026
H    3.0397117   3.2820360   1.2196868
H    2.9224771   2.1127447   0.2657701
O   -1.3242033   4.2703680  -0.3690588
H   -1.8090093   5.0593744  -0.1276395
H   -1.8922981   3.8218345  -0.9951078
O   -0.0109977  -0.4832531   2.2634964
H   -0.1751882   0.4436579   2.0910757
H   -0.6582218  -0.9447530   1.7306080
O    0.9281710  -2.7228425  -0.6780211
H    1.5460710  -2.5043543   0.0193409
H    1.2094423  -3.5839078  -0.9867349
O   -1.4455676  -1.7426660   0.1350191
H   -0.7370475  -2.3068226  -0.1741375
H   -2.2118624  -2.3150946   0.1661504
O   -0.1600762   2.0622625   1.0004857
H   -0.6896276   2.8495654   0.8756633
H    0.7443596   2.3718539   0.9557603
O    3.3127717   0.4677756  -0.3835961
H    4.2196408   0.2523823  -0.6004954
H    3.0519589  -0.2012908   0.2490002
O    1.4949805   0.4914726  -2.5999218
H    2.1648948   0.3905405  -1.9239938
H    0.6676407   0.3464286  -2.1413126
O    2.3108671  -1.3834132   1.3487853
H    1.5238645  -1.0292429   1.7623572
H    2.8199994  -1.7463976   2.0732699
O   -1.0634030   2.9528848  -4.6037465
H   -1.3276460   3.7303743  -5.0952105
H   -1.6950801   2.8958682  -3.8870984
O    1.2576092   2.8339093  -3.4872141
H    1.2879348   3.4672239  -2.7454739
H    1.4054230   1.9198667  -3.1792162
H    0.4212269   2.9096906  -3.9841120
43
   Energy =     -847.1829847766  kJ/mol
O    1.5047555  -2.9504440   0.3110064
H    2.2111713  -2.3119010   0.2156607
H    1.3614790  -3.2837683  -0.5745544
O   -1.2933876   1.3647940   4.6862565
H   -1.3557755   2.3192828   4.6560892
H   -2.1398107   1.0797657   5.0300268
O    2.9141610   1.8459607   4.4255379
H    3.7580288   1.9144442   4.8716863
H    2.5746088   2.7406451   4.4157780
O   -0.3266722  -2.0086224   2.1297648
H    0.1710284  -2.3675667   1.3953914
H   -0.4741712  -1.0927141   1.8948025
O   -0.3803039   0.7862973   2.1209461
H   -0.7528493   1.5030289   1.6077629
H   -0.7300196   0.9152577   3.0023764
O    1.7330688   3.7991013   1.1175629
H    2.2680441   4.2258502   0.4485801
H    2.0874989   2.9122432   1.1785001
O    3.6265522  -2.4578516   3.2722827
H    3.6933344  -2.0761319   2.3972504
H    3.8640524  -3.3770560   3.1518331
O    2.3257603   1.1998618   1.8121928
H    2.6930710   1.3566664   2.6818746
H    1.4083853   0.9813188   1.9750223
O    1.7813239   4.2115638   3.9828643
H    1.8525273   4.3126562   3.0338850
H    0.8406922   4.2381895   4.1570892
O   -0.9835015   3.4464540   1.2800210
H   -0.0930449   3.6946179   1.0323258
H   -1.5326084   3.7867248   0.5739413
O    3.5085546  -1.0732776   0.8650035
H    3.1358803  -0.2313769   1.1260943
H    4.2972793  -0.8445039   0.3736511
O    1.0820710   0.0336588   5.4754537
H    1.7492293   0.6676273   5.2130891
H    0.2533308   0.5010957   5.3727711
O   -1.1002504   4.0258969   3.9922671
H   -1.2362578   3.9945025   3.0455001
H   -1.6202716   4.7741741   4.2846889
O    1.2177197  -2.1116239   4.1193490
H    2.1323517  -2.2809837   3.8244742
H    1.1610439  -1.2921473   4.6460667
H    0.5998594  -2.0912301   3.3643534
43
   Energy =     -847.0763068757  kJ/mol
O    3.4522598  -3.4061140   1.2254944
H    3.2243278  -3.1747930   2.1257104
H    4.2471144  -3.9328124   1.3070180
O   -1.4959119  -1.9862004   1.9937987
H   -1.3055230  -2.8318199   2.3994228
H   -0.6582508  -1.5234421   1.9992612
O    2.6101558  -1.2858232  -0.3139114
H    3.2434640  -1.8719261   0.0999189
H    3.1070497  -0.4898085  -0.5018164
O    0.0022867  -4.2474402   2.9829753
H    0.7142240  -3.7766696   3.4158398
H   -0.2318923  -4.9443553   3.5956096
O    2.1507192  -2.5083043   3.5166869
H    2.5145029  -2.2645395   4.3676225
H    1.7959554  -1.6921523   3.1647071
O    2.7341413   1.3375028  -1.2618976
H    2.2147385   1.1696071  -2.0479529
H    3.4281252   1.9279629  -1.5544629
O    0.8448172   0.5356927  -3.1224511
H    0.6757211   0.9211501  -3.9819162
H    0.0351167   0.6774422  -2.6324068
O    0.7227496   1.8352065   0.5874563
H    1.4945572   1.8664294   0.0224877
H    0.6524321   2.7194330   0.9466919
O    1.0172545  -0.6932746   1.8763942
H    1.4830194  -0.9154666   1.0704506
H    0.8843869   0.2529888   1.8236399
O   -1.9322564  -2.0019382  -0.6645163
H   -1.9089717  -2.0613047   0.2903579
H   -1.6782949  -1.0991365  -0.8550519
O    1.5814959  -2.2026171  -2.7371322
H    2.0671260  -1.9131838  -1.9649645
H    1.2277775  -1.3971715  -3.1139504
O   -1.1382770   0.7553988  -1.2197585
H   -0.6591329   1.1838904  -0.5107683
H   -1.9511047   1.2547340  -1.2960920
O    1.0261503  -4.7572040   0.4043613
H    0.5715757  -4.6957410   1.2442634
H    1.8894375  -4.3790856   0.5705328
O   -0.1838931  -3.5915231  -1.5310637
H   -0.8841643  -2.9958293  -1.2040243
H    0.4631954  -3.1100445  -2.0802818
H    0.2543061  -4.0606108  -0.7961326
43
   Energy =     -846.7197653585  kJ/mol
O    4.0565389  -1.9485425  -1.2311357
H    4.0896092  -2.9046669  -1.2069743
H    4.3266169  -1.6768821  -0.3541467
O    1.9329419  -3.7790362   3.2301119
H    1.1359158  -4.2895764   3.3713544
H    1.8251469  -3.0072957   3.7856730
O   -1.4999710  -1.2155618   1.1832492
H   -1.5240544  -1.2949414   2.1366485
H   -1.5148214  -2.1186217   0.8668419
O   -1.3377717  -1.9183686   3.9778083
H   -1.3378974  -2.8714397   3.8911671
H   -2.1025274  -1.7266531   4.5202521
O    4.6821250  -1.5670317   1.5655785
H    5.5130928  -1.1541705   1.7998634
H    4.7541951  -2.4596947   1.9029359
O    1.4242662  -3.2421426   0.5088927
H    2.0903037  -3.7238424   0.0187798
H    1.6781899  -3.3470824   1.4256051
O    2.4060202  -0.0510710   2.2600275
H    3.1676355  -0.5955491   2.0616922
H    2.0525266  -0.4187751   3.0697726
O    1.5734369  -1.0459118  -1.7699725
H    1.7148748  -0.3966842  -2.4587032
H    2.4448257  -1.3980112  -1.5895317
O   -0.8283051  -4.5410713   3.2935092
H   -1.0366685  -4.5402833   2.3594667
H   -1.2492144  -5.3308323   3.6325731
O   -1.1063722  -3.9533682   0.6553564
H   -1.5103742  -4.4303124  -0.0693214
H   -0.1952421  -3.8361456   0.3871176
O    3.7403368  -4.6618900  -0.3585924
H    4.1444762  -4.7659482   0.5026244
H    3.8943133  -5.4977454  -0.7984653
O    1.3105083  -1.3923365   4.5194401
H    1.5254260  -1.0911961   5.4020364
H    0.3541660  -1.4237365   4.5028645
O    4.4502661  -4.2592878   2.3293437
H    5.0665973  -4.7457245   2.8764877
H    3.6271792  -4.2815163   2.8170783
O    0.6570758  -0.0778812   0.3971555
H    1.3314785  -0.0824929   1.1023827
H    1.0037893  -0.4676719  -0.4274890
H   -0.1601417  -0.5266368   0.6851827
43
   Energy =     -846.6761511561  kJ/mol
O   -1.9716647   0.6667653   2.5724897
H   -2.8810246   0.9251602   2.7213114
H   -2.0290789  -0.2215073   2.2210259
O    3.3376471   0.9378997  -0.8726423
H    3.0773167   0.0243322  -0.9887182
H    4.2924274   0.9097058  -0.8138966
O    1.2849754  -3.8842645  -2.1138432
H    0.4284987  -3.6390479  -2.4633684
H    1.7159012  -4.3430644  -2.8347155
O   -0.4485969   1.9000477   0.5097999
H   -0.6338984   1.2943816  -0.2076143
H   -1.0187387   1.6103160   1.2217305
O    1.9219898  -1.3984339  -0.9000273
H    1.8097603  -1.7415232  -0.0137173
H    1.9709890  -2.1770453  -1.4542967
O    0.5911310  -4.9041757   0.3916646
H    0.8726024  -5.7936709   0.6047924
H    0.9633614  -4.7355891  -0.4737107
O    0.1068771   0.8078629   4.4907372
H   -0.7218739   0.7539913   4.0152155
H   -0.1377411   0.7112548   5.4108894
O   -1.4207172  -1.6308919   1.2032504
H   -1.2559720  -1.2339365   0.3481850
H   -1.8854199  -2.4436506   1.0049426
O    1.2312635  -2.3020291   1.5953145
H    1.2960302  -3.2566476   1.5763425
H    0.2910245  -2.1248771   1.5748448
O   -2.0225609  -4.1008648  -0.0679814
H   -1.2168329  -4.5605715   0.1672276
H   -2.7172414  -4.7414275   0.0835103
O    2.2309509  -0.0456815   2.9967468
H    1.9924088  -0.9159419   2.6780059
H    1.5635905   0.1616225   3.6505866
O   -0.6558525  -0.4419241  -1.1208682
H    0.2564821  -0.7257252  -1.1752173
H   -1.0869197  -0.8778606  -1.8557094
O   -1.2935651  -2.9673895  -2.5248924
H   -1.8396185  -3.1696092  -3.2843554
H   -1.7329074  -3.3982210  -1.7919437
O    2.0008103   1.7016880   1.1957368
H    2.0988017   1.0389153   1.9051843
H    2.5522252   1.4775014   0.4225178
H    1.0651095   1.8148200   0.9430498
43
   Energy =     -846.5554628845  kJ/mol
O   -2.8082028   1.6621309   2.9387725
H   -2.1550318   1.2571115   3.5090165
H   -3.2438078   2.3084380   3.4940983
O    2.0556263   2.3423770  -1.2326476
H    2.0607565   1.3911085  -1.3371141
H    2.9744368   2.5975771  -1.3133415
O    1.2853765  -2.8993353  -2.2515974
H    0.3318327  -2.9689142  -2.2935997
H    1.5862796  -3.2068931  -3.1064171
O   -1.6584517   2.2767426   0.5241481
H   -2.1212688   2.1564339   1.3531097
H   -1.7239620   1.4277570   0.0873608
O    1.4694137  -0.3205292  -1.0717597
H    1.5800334  -1.0405823  -1.6923546
H    1.7753552  -0.6742513  -0.2368155
O    1.7945853  -4.0738556   0.2436530
H    1.7909071  -3.7822994  -0.6678472
H    2.3792041  -4.8314967   0.2508666
O   -0.6719694   0.1320849   4.0061541
H   -0.6526346  -0.1947452   4.9054091
H   -0.8075502  -0.6488694   3.4698898
O   -0.6810398  -1.6640560   1.9381504
H   -0.9510328  -2.5703941   1.7915002
H   -1.0097395  -1.1893048   1.1749866
O    1.9711291  -1.3113890   1.4270664
H    2.4710298  -2.1262335   1.3825809
H    1.0807253  -1.5876478   1.6431993
O   -0.9314670  -4.2009994   0.6884438
H    0.0091575  -4.3618584   0.6163249
H   -1.2937409  -5.0308350   0.9982530
O    1.6461572   1.1821177   2.7677372
H    2.0119986   0.3770343   2.4018793
H    0.9163697   0.8881205   3.3125556
O   -1.2244623  -0.3605917  -0.4100700
H   -1.6492650  -0.9959241  -0.9860445
H   -0.3309657  -0.2920850  -0.7459598
O   -1.4407036  -2.9361504  -1.7460387
H   -1.4589019  -3.4862168  -0.9631293
H   -2.1212551  -3.3009023  -2.3114208
O    0.7642466   2.7569486   0.9618508
H    1.1076469   2.1662384   1.6585023
H    1.2819006   2.6730204   0.1389438
H   -0.1853890   2.6006035   0.8008104
43
   Energy =     -846.3721860693  kJ/mol
O    0.3909941  -0.1646724  -3.1494340
H   -0.2703919   0.4820227  -3.3948018
H    0.0788100  -0.5240153  -2.3192141
O    3.5383339  -3.8608296  -1.6093031
H    2.6299471  -4.0766421  -1.3992802
H    3.9168991  -3.5798173  -0.7764935
O    2.4896635  -3.4613632   2.7019231
H    1.7518664  -3.9513827   2.3394488
H    2.1176670  -2.6146250   2.9478992
O    1.3193466  -2.3280915  -4.6990396
H    0.7959502  -1.6328060  -4.3009372
H    0.8478113  -3.1338230  -4.4885581
O    0.1511895  -4.8998747  -3.9176645
H   -0.7110724  -5.1189646  -4.2703051
H    0.7318507  -5.5760200  -4.2662493
O    1.2760696  -0.8449736   2.8485615
H    1.1992550  -0.3069872   3.6362933
H    0.3745382  -1.0796494   2.6294276
O    3.1143575   0.2487130  -2.2687027
H    2.2250632   0.4289177  -2.5728954
H    3.0307058   0.1646905  -1.3190744
O    0.2579677  -1.5716774  -0.8263540
H   -0.3716516  -1.5728623  -0.1056395
H    1.0802123  -1.2895044  -0.4261746
O    4.2478493  -2.7742546   0.8392067
H    5.1521877  -2.7388612   1.1502863
H    3.7578078  -3.1530211   1.5687591
O   -0.9901341  -2.0048557   1.6700316
H   -1.9048265  -1.9297919   1.9412410
H   -0.8044862  -2.9428633   1.7091190
O    2.5515457  -0.6693335   0.3117436
H    3.2146226  -1.3342811   0.4962018
H    2.2547682  -0.3806135   1.1745386
O    0.7896152  -4.2155700  -1.1694346
H    0.4368449  -4.5927626  -1.9751208
H    0.5263364  -3.2959933  -1.1996700
O    0.1015551  -4.5320632   1.4672706
H   -0.2251611  -5.3790711   1.7700667
H    0.2731520  -4.6605799   0.5345921
O    3.4820025  -2.0289120  -3.3560137
H    2.7301193  -2.1810246  -3.9591049
H    3.4339924  -1.1449678  -2.9454979
H    3.5423505  -2.7306423  -2.6806484
43
   Energy =     -846.3007465296  kJ/mol
O   -1.0524841  -3.1785024   0.6042781
H   -1.7543613  -2.6064609   0.2944583
H   -1.2628812  -3.3400517   1.5237813
O   -0.0464202  -2.2245282  -4.5909497
H   -0.9887734  -2.2958050  -4.7417521
H    0.1315131  -1.2848070  -4.6243445
O   -2.8772519  -2.4336549  -5.0350693
H   -3.0390306  -2.7089435  -5.9372307
H   -3.3664337  -1.6163853  -4.9422096
O    1.1544352  -1.7577066  -0.5909681
H    0.6007376  -2.1764984   0.0677303
H    0.6776414  -0.9650652  -0.8364038
O   -0.6051836   0.0386373  -1.7510095
H   -0.2230288   0.1966132  -2.6140579
H   -1.0201819   0.8685610  -1.5167995
O   -4.4119007   0.3034473  -1.7583944
H   -3.9209837  -0.4292835  -1.3869684
H   -5.2341772   0.3140380  -1.2689043
O   -0.8656243  -4.9911591  -1.6058553
H   -0.9914601  -4.6181329  -0.7335777
H   -1.6799752  -4.7971028  -2.0695642
O   -2.6520512  -1.6471458  -1.1027637
H   -1.9047767  -1.2024644  -1.5023767
H   -2.8430946  -2.3744319  -1.6947168
O   -4.1737813  -0.0262168  -4.5116472
H   -4.4055145   0.0627118  -3.5873947
H   -4.9714698   0.2130858  -4.9831115
O   -2.3844931   2.2429207  -1.7659301
H   -2.4669176   3.0632457  -1.2800038
H   -3.2118367   1.7877604  -1.6104218
O   -3.2255305  -3.8600059  -2.7303699
H   -3.2195930  -3.5442582  -3.6337632
H   -4.0441004  -4.3496634  -2.6527163
O    0.2788334   0.5015373  -4.3243700
H    1.0629949   0.9638415  -4.6196951
H   -0.4476165   1.0575932  -4.6053036
O   -1.9789099   1.8743593  -4.5957527
H   -2.1159087   2.2214810  -3.7145098
H   -2.7226050   1.2900219  -4.7417618
O    0.8949593  -3.3958470  -2.5202889
H    1.0908425  -2.7612557  -1.8053697
H    0.2884691  -4.0969598  -2.2156646
H    0.5447446  -2.9427701  -3.3103880
43
   Energy =     -846.1768401349  kJ/mol
O    1.5115270   3.0864927   2.3049842
H    0.6380553   3.2758343   2.6471074
H    2.1090538   3.4507168   2.9577888
O   -1.7064566   2.3360835   0.5078216
H   -2.6136393   2.0996917   0.3154947
H   -1.7511454   2.7979978   1.3447740
O   -1.1229581  -1.5980785  -0.5949333
H   -1.7043295  -1.4334145   0.1471881
H   -1.5168743  -1.1138995  -1.3203656
O   -2.4313790   0.0224341  -2.4989997
H   -1.8056992   0.6610440  -2.8403990
H   -2.7704795  -0.4205770  -3.2765621
O    1.8257890   1.1135479  -1.7893188
H    1.0982120   1.2660601  -2.3919987
H    1.9427876   1.9493303  -1.3380646
O   -1.3291878   0.3596287   3.3754186
H   -1.4733439  -0.1754538   4.1556474
H   -1.9488190   0.0169429   2.7316214
O    1.9234083   3.6042751  -0.4387862
H    1.8208199   3.5252918   0.5094166
H    2.6783569   4.1815713  -0.5511826
O    1.2919939   0.2521330   2.2692776
H    0.4206976   0.1996771   2.6616324
H    1.4962961   1.1870495   2.2627255
O   -3.9760717   0.9628620  -0.4347560
H   -3.5953668   0.6943898  -1.2707211
H   -4.8636847   1.2448910  -0.6548790
O   -2.9855766  -0.8014472   1.4351036
H   -3.6154457  -1.4738291   1.6939838
H   -3.4864491  -0.2047336   0.8793060
O   -1.1348802   3.1094402   3.1668686
H   -1.5452770   3.6677205   3.8269814
H   -1.2963666   2.2172739   3.4731572
O   -0.5057607   1.7722125  -3.2598782
H   -0.4282209   2.0402852  -4.1752884
H   -0.6274468   2.5909658  -2.7795795
O   -0.6827167   3.7943686  -1.6096769
H    0.2079894   3.9845939  -1.3158943
H   -1.1034740   3.3878181  -0.8523585
O    1.2038400  -0.6727198  -0.1073550
H    1.2526160  -0.3253961   0.8032342
H    0.3210056  -1.0414042  -0.2993467
H    1.4533601   0.0081311  -0.7603232
43
   Energy =     -845.8761609863  kJ/mol
O    3.1023879  -0.6234970  -0.9382128
H    3.7964525  -0.7392435  -0.2895771
H    2.3355794  -0.3675253  -0.4260268
O   -1.3274310   2.6708255  -3.7060003
H   -1.3573601   3.3314645  -4.3977457
H   -2.0593781   2.8924833  -3.1306982
O   -2.6209792  -1.2745163  -2.3008734
H   -2.9806028  -0.6802587  -1.6425573
H   -3.3893441  -1.6542665  -2.7266156
O    2.8559785   1.2631369  -3.0953202
H    2.2137907   1.8365673  -2.6774402
H    3.2383868   0.7648143  -2.3733162
O    0.6117082   2.3115497  -1.7586419
H    0.0082073   2.4550039  -2.4873797
H    0.4174109   1.4242512  -1.4573096
O   -1.4005638   1.2066181   1.3926703
H   -1.2082911   2.1179526   1.1727794
H   -1.4587832   1.1974118   2.3478546
O    1.8950099  -2.5492131  -2.6745195
H    2.4385217  -2.1254962  -2.0105089
H    1.0658608  -2.7243417  -2.2298927
O    0.4811658  -0.0653572  -0.2922821
H   -0.0209614   0.2532320   0.4575315
H    0.0969980  -0.9185059  -0.4932888
O   -3.4587823   0.5585149  -0.3678614
H   -2.8317215   0.6955632   0.3419722
H   -4.3001194   0.4448678   0.0738256
O   -0.8496491   3.5679511   0.1690969
H   -0.5410879   4.3950255   0.5386764
H   -0.1706620   3.3166690  -0.4567507
O   -0.4986020  -2.5456816  -1.1263454
H   -0.6964506  -3.3101370  -0.5856835
H   -1.3282531  -2.3323172  -1.5529670
O   -0.9695189  -0.0088695  -4.2801580
H   -1.5158977  -0.4298569  -3.6167643
H   -1.1688083   0.9235987  -4.1986837
O   -3.0239253   3.1024389  -1.6970963
H   -3.3346517   2.2799018  -1.3192961
H   -2.4515157   3.4736225  -1.0259620
O    1.5263747  -0.5786970  -4.2430141
H    2.0596826   0.1604069  -3.8944546
H    1.6834748  -1.3984726  -3.7375707
H    0.5775456  -0.3518944  -4.2646808
43
   Energy =     -845.7205873716  kJ/mol
O    0.3665239  -0.1667569  -3.2017911
H    0.0356558  -0.5261432  -2.3788579
H   -0.2916310   0.4763861  -3.4645657
O    3.5345583  -3.8558402  -1.6352201
H    2.6207708  -4.0661031  -1.4438224
H    3.9052597  -3.6048692  -0.7893801
O    2.4820315  -3.4927523   2.8956078
H    2.1165761  -2.6360666   3.1155694
H    2.6766934  -3.8950258   3.7418548
O    1.3181434  -2.3377795  -4.7327138
H    0.7832774  -1.6480708  -4.3401942
H    0.8503451  -3.1480282  -4.5314351
O    0.1297554  -4.9034980  -3.9868574
H   -0.7536714  -5.1042627  -4.2952435
H    0.6749901  -5.6011211  -4.3500272
O    1.2967322  -0.9776191   2.8771079
H    0.4074890  -1.1892339   2.5937057
H    1.1776468  -0.3760288   3.6117909
O    3.0601135   0.2511092  -2.2763352
H    2.1717204   0.4205149  -2.5892420
H    2.9672722   0.1600539  -1.3282104
O    0.2018547  -1.5637375  -0.8914642
H    1.0255985  -1.2986796  -0.4827569
H   -0.4289038  -1.5792908  -0.1719135
O    4.2486971  -2.8138971   0.8997941
H    5.1628387  -2.7104214   1.1634019
H    3.8188138  -3.1906047   1.6673506
O   -0.9353180  -1.9587495   1.6339264
H   -1.8388257  -1.9162374   1.9465249
H   -0.7204194  -2.8912144   1.6473083
O    2.5178001  -0.7097459   0.3115420
H    2.2121752  -0.4442682   1.1787019
H    3.1793006  -1.3792469   0.4848529
O    0.8288704  -4.2134873  -1.2462087
H    0.4703109  -4.6105545  -2.0396972
H    0.5156106  -3.3094631  -1.2676530
O    0.0906095  -4.4004069   1.5049865
H    0.9396604  -4.3277467   1.9405140
H    0.3049067  -4.5865392   0.5910485
O    3.4641467  -2.0162504  -3.3777619
H    3.5342731  -2.7203404  -2.7058057
H    2.7153856  -2.1767057  -3.9825730
H    3.4022771  -1.1351863  -2.9629319
43
   Energy =     -845.7003923404  kJ/mol
O    2.0233989  -1.1892816  -3.8463816
H    2.2727037  -0.3129862  -4.1393060
H    2.7386909  -1.4629966  -3.2725447
O    0.7616897   2.8518551  -3.3108406
H    1.0787066   3.5291347  -2.7136440
H    1.5539764   2.4074989  -3.6119729
O   -0.9594827   1.8651524   0.4231860
H   -0.4261379   1.2844948   0.9656169
H   -0.6182657   2.7411690   0.6021196
O    0.5011062   4.2637424   1.0525116
H    1.1960720   3.9195627   1.6132382
H    0.0603550   4.9198826   1.5920203
O    5.0854156   1.3597421  -2.3480809
H    5.9912652   1.6535545  -2.4427496
H    4.7378881   1.8824424  -1.6256819
O    1.9226502   0.3606522  -0.7665711
H    2.5082190  -0.3471172  -1.0349416
H    1.6269198   0.1087747   0.1080446
O    3.0386822   1.4833421  -4.2652741
H    3.8355826   1.5065997  -3.7358780
H    3.3238751   1.7470546  -5.1399008
O   -0.3236801  -1.1608048  -2.5269449
H   -0.9347364  -1.5922554  -3.1238636
H    0.5195122  -1.1987794  -2.9779837
O    2.6109717   2.8092757   2.1133996
H    3.2373064   3.0590073   2.7925095
H    3.1371959   2.7340593   1.3176095
O    1.0280531   0.5032842   1.8976106
H    0.8811803  -0.0812386   2.6409899
H    1.6104999   1.1822337   2.2376614
O    4.0434170  -1.1961951  -1.8304755
H    4.6022310  -1.9041845  -1.5105862
H    4.6450873  -0.4695128  -1.9910274
O    1.8395411   4.6039497  -1.3471064
H    1.2961796   4.7055187  -0.5658937
H    2.0653601   5.4987927  -1.6003120
O    3.4836552   2.5046096  -0.4511370
H    2.8653875   1.7907530  -0.6060729
H    3.0639810   3.2734277  -0.8366801
O   -0.8355577   1.2865152  -2.0741522
H   -0.2105898   1.8709259  -2.5432630
H   -0.6317436   0.3461744  -2.2366477
H   -0.8573228   1.4846164  -1.1189204
43
   Energy =     -845.6671863696  kJ/mol
O   -2.8716754  -2.3830851  -2.0985909
H   -2.4535532  -1.9805551  -2.8595079
H   -3.6705651  -2.7796068  -2.4455736
O    1.5046066  -0.1325592  -0.2651868
H    0.8524802  -0.4253623   0.3710905
H    2.3001574  -0.0004726   0.2500833
O   -1.3025205  -1.0028165  -3.7182194
H   -1.1400466  -1.2308704  -4.6333396
H   -0.4667339  -1.1606417  -3.2795814
O   -2.8178418  -0.0367350  -0.5426494
H   -3.0239356  -0.8221356  -1.0491300
H   -2.1496635  -0.3215379   0.0804688
O   -0.7570218  -3.4140692  -0.7262219
H   -0.7574538  -4.3463529  -0.5101241
H   -1.5756819  -3.2778504  -1.2027628
O   -0.1774064  -1.4643177  -6.3007656
H   -0.3249715  -2.1313022  -6.9709951
H    0.7074356  -1.6379394  -5.9802015
O   -0.6072034   1.2606421  -6.2667586
H   -0.5501575   1.7457175  -7.0897403
H   -0.5015901   0.3440120  -6.5207005
O    1.5852321   1.3158379  -4.3870028
H    1.9121273   0.4296011  -4.5405447
H    0.9008801   1.4365035  -5.0449948
O    2.1326725  -1.5165379  -4.8234337
H    1.9281943  -1.8559411  -3.9523164
H    3.0058949  -1.8580046  -5.0150959
O    1.0048593  -1.8766771  -2.3769055
H    1.3278882  -1.2928061  -1.6909038
H    0.6007607  -2.6032525  -1.9029394
O   -2.7955015   1.6541591  -4.5243140
H   -3.1821259   2.4763984  -4.8248060
H   -2.0755889   1.4908373  -5.1333321
O    0.5671450   1.9761832  -1.9498041
H    0.9260149   1.3494430  -1.3219025
H    0.9704036   1.7374921  -2.7842263
O   -0.6965264  -1.2453185   0.9813226
H   -0.7234266  -2.1217840   0.5980006
H   -0.8511163  -1.3869649   1.9150729
O   -1.9337635   1.8030977  -2.0864353
H   -2.2399199   1.6965619  -3.0068179
H   -2.2721488   1.0879696  -1.5152325
H   -0.9608401   1.8626836  -2.0411011
43
   Energy =     -845.3555685497  kJ/mol
O    1.3649011   2.6517865  -1.4004651
H    0.7000197   3.0062532  -1.9904967
H    1.9766852   3.3753176  -1.2660245
O    3.5906857  -4.7232556  -1.6318801
H    3.2595304  -4.4068629  -0.7915926
H    2.8433951  -4.6540707  -2.2256996
O    0.7500980  -2.2319111   2.5268565
H    0.5124143  -2.6029067   3.3763976
H    1.2990833  -1.4774623   2.7396322
O    3.4374146  -1.5497620  -3.9431981
H    2.7099430  -2.1693883  -3.9951569
H    3.1310707  -0.8698107  -3.3434723
O    1.5500491  -3.6545327  -3.3815381
H    0.9118789  -3.2238810  -2.8130935
H    1.0196942  -4.1297321  -4.0208819
O    2.3019232   0.0615048   2.5332980
H    2.5802294   0.5413110   3.3131589
H    1.6946443   0.6542473   2.0908956
O    6.1519083  -1.4709056  -0.8094099
H    6.8311611  -1.8428524  -0.2471623
H    5.4533198  -1.2176891  -0.2063289
O    2.3297831  -0.0283823  -1.8552924
H    2.8820066  -0.1421611  -1.0820170
H    2.0993769   0.9004589  -1.8510276
O    2.3187541  -3.1748944   0.3262959
H    1.6161647  -2.8573080  -0.2405888
H    1.9121294  -3.2583024   1.1885898
O    0.4568926   1.3692362   1.1041563
H   -0.1632832   0.6874059   0.8465896
H    0.6765638   1.8151254   0.2863674
O    3.7727336  -0.8689006   0.3372810
H    3.3237118  -1.7109122   0.4097190
H    3.5374526  -0.4017803   1.1387126
O    0.5360483  -2.0456703  -1.4141478
H    0.9973136  -1.2234449  -1.5785588
H   -0.2255759  -1.7933603  -0.8924970
O   -1.0249384  -1.0515300   0.7126346
H   -1.9597352  -1.0942465   0.9130880
H   -0.6041715  -1.5284858   1.4277008
O    5.1086297  -2.9476166  -2.6424397
H    5.5442545  -2.4105001  -1.9540194
H    4.6010263  -3.6828643  -2.2500941
H    4.5463809  -2.3966351  -3.2190516
43
   Energy =     -845.3212696214  kJ/mol
O   -1.3148161  -0.6956232  -2.3634892
H   -1.5505493   0.0280156  -2.9436858
H   -0.7212626  -0.3053982  -1.7221859
O   -0.5642821  -3.2004298   3.0199279
H   -1.1566541  -3.6334689   3.6342762
H   -1.0889582  -2.4988306   2.6347981
O    2.1269960  -2.3350678  -0.0744640
H    2.7704821  -1.9907367   0.5445781
H    2.6436131  -2.5991021  -0.8355448
O   -2.9603643  -2.1456479  -0.4934288
H   -2.6770390  -1.5033163  -1.1438041
H   -2.7426083  -1.7465287   0.3486742
O   -1.5554652  -1.0469717   1.6864958
H   -1.5846072  -0.3189673   2.3069889
H   -0.8531781  -0.8162393   1.0787075
O    1.8678571   1.3919682   1.3406282
H    2.5379490   0.7521449   1.5803245
H    2.3572757   2.1918702   1.1496373
O   -0.1755673  -3.1445385  -3.1625035
H    0.7757053  -3.1394287  -3.0580742
H   -0.4300278  -2.2249707  -3.0883664
O    0.2959164  -0.3195467  -0.2139197
H    0.9541337  -1.0121928  -0.2672356
H    0.7721734   0.4385177   0.1242651
O    3.2431642  -0.8992562   1.9868530
H    4.1288596  -0.9525097   2.3454043
H    2.6746418  -1.1556524   2.7127280
O   -0.1628178   0.9251953   3.2512669
H   -0.3696409   1.6110254   3.8858633
H    0.4848430   1.3234642   2.6700882
O    2.7120454  -3.4129872  -2.6434787
H    2.8867839  -4.3537357  -2.6258715
H    3.2887055  -3.0746083  -3.3281787
O    0.3694601  -4.3782992   0.6904076
H    0.0245035  -4.1550464   1.5547075
H    1.0500465  -3.7254651   0.5277389
O    1.4560212  -1.3759170   3.8616015
H    0.8781114  -2.1242575   3.7137573
H    0.8734233  -0.6167821   3.8495485
O   -1.3882718  -4.0628759  -1.1006415
H   -0.7349667  -4.2163589  -0.3922482
H   -2.0459199  -3.3918839  -0.8370998
H   -0.9517290  -3.8212148  -1.9392212
43
   Energy =     -845.2325136436  kJ/mol
O    3.1009368   0.1668842  -3.9516656
H    3.1830583  -0.2607420  -4.8038646
H    3.1907598   1.1004514  -4.1420214
O    0.7917169   4.0615264  -3.0786960
H    1.0520346   4.6632706  -2.3815663
H    1.6176892   3.7289980  -3.4294750
O   -0.8980863   2.4454778   0.3714891
H   -0.2385680   1.9341164   0.8398868
H   -0.7210313   3.3520619   0.6217054
O    0.0860535   4.9671765   1.1498285
H    0.7915605   4.6208350   1.6958675
H   -0.4275633   5.5167141   1.7414851
O    3.7109539   2.4591324  -1.2180153
H    4.3082768   1.7274710  -1.0639752
H    4.0497196   3.1653081  -0.6681017
O    2.1912451  -0.7893005  -0.1783406
H    3.0699897  -0.6793391  -0.5410633
H    2.1492172  -1.7116780   0.0732637
O    3.2681383   2.8836473  -3.7895541
H    3.5970228   2.8517364  -2.8914071
H    3.9113527   3.4117933  -4.2619822
O    0.6770984  -0.1019853  -2.4914911
H    1.4031109  -0.0198435  -3.1095605
H    1.0880653  -0.3848835  -1.6748357
O    2.1763205   3.7525916   2.2111309
H    2.9125156   4.0336550   1.6681103
H    2.0681158   2.8239750   2.0066458
O    1.2436666   1.1196920   1.6573883
H    1.0528694   0.6303021   2.4573541
H    1.6528217   0.4790367   1.0760072
O    4.5047162  -0.2197409  -1.5880914
H    5.3117435  -0.7334811  -1.6131751
H    4.1922466  -0.2194715  -2.4926432
O    1.5689607   5.8158787  -0.9696508
H    1.4147189   6.7245948  -1.2271305
H    0.9607337   5.6648875  -0.2463854
O    3.9136181   4.8362437   0.1995051
H    4.6015277   5.4744528   0.3874432
H    3.2299236   5.3424741  -0.2388372
O   -0.5366203   2.1147407  -2.1116335
H   -0.0849535   1.2654619  -2.2756709
H   -0.7067011   2.2478199  -1.1600306
H   -0.0355301   2.8616588  -2.4900614
43
   Energy =     -844.8668275043  kJ/mol
O    0.6891485   1.5487868   2.6591799
H    1.0795366   0.9126728   3.2581853
H    0.4388713   1.0339740   1.8922507
O    3.6784767  -0.8733423   1.7977763
H    3.0707363  -1.1459350   1.1106110
H    3.1558094  -0.8863259   2.5993382
O    0.2000695   2.4941502  -1.5638395
H    0.0498589   1.7301633  -1.0074116
H   -0.6746163   2.8440329  -1.7322381
O    4.3873622   1.6194693   4.4792822
H    5.0421376   1.7038334   5.1721048
H    4.8911684   1.6608174   3.6666808
O   -0.0168502   0.3448415   0.1588389
H   -0.8530513  -0.1196133   0.1888513
H    0.6191473  -0.3224310  -0.0982717
O    2.1961549   2.1291111  -3.4369857
H    1.9234718   2.0535858  -4.3512019
H    1.3781132   2.2255342  -2.9497880
O    4.0036021   3.8122222  -2.2214153
H    4.3369371   4.5753446  -2.6929905
H    3.4529568   3.3579615  -2.8588227
O    5.4773962   1.7754275  -1.0053910
H    6.3951933   1.6958967  -1.2645718
H    5.1719706   2.5689900  -1.4445096
O    3.5669464  -0.0497624  -2.1706852
H    3.1112464   0.6091650  -2.6941387
H    4.2882161   0.4267365  -1.7601122
O    2.0083636  -1.3318414  -0.4475079
H    1.9116280  -2.2344533  -0.7504687
H    2.5651685  -0.9162318  -1.1056023
O    2.0104225   4.2202396  -0.2311532
H    1.3232386   3.7104436  -0.6597994
H    2.7389548   4.2103347  -0.8516318
O    4.6538781   1.5880043   1.6927967
H    4.3431189   0.6861514   1.6157162
H    5.1025709   1.7587611   0.8649271
O    2.3149908  -0.1541830   4.1738151
H    3.0281714   0.4063306   4.4788547
H    2.0622061  -0.6617551   4.9447377
O    2.5967959   3.0629296   1.9624774
H    3.4042654   2.5239312   1.8641954
H    2.3792962   3.5300172   1.1337986
H    1.8456146   2.5228474   2.2726767
43
   Energy =     -844.7293229695  kJ/mol
O    1.8462690   3.1216061   0.1589005
H    1.4868102   2.9177902   1.0220921
H    2.5845215   3.7037081   0.3377630
O   -3.9725027   1.2202597   0.7906538
H   -4.8104029   1.3430726   0.3449055
H   -4.2099229   0.9922760   1.6892673
O   -0.1842221  -0.4550454   1.7373612
H    0.5091707  -1.1021991   1.6098870
H   -0.5797493  -0.6893499   2.5767126
O   -0.6630963   3.6727124  -1.1388050
H    0.2036182   3.7901432  -0.7503887
H   -1.2686026   3.7477144  -0.4015208
O   -2.1163966   3.2833831   1.2960212
H   -1.3386156   2.7870047   1.5500223
H   -2.7445275   2.6181432   1.0153815
O   -0.6164783   2.3017126   4.8015788
H   -0.2299556   2.6018588   5.6239921
H   -1.4005313   2.8398919   4.6944567
O    1.9783379   0.6925076  -1.2668140
H    2.1682658   1.4485255  -0.7116423
H    2.0565430  -0.0606321  -0.6815654
O    0.2526075   2.1853750   2.1295715
H    0.2259262   1.2362160   2.0102543
H    0.2090763   2.3093548   3.0775089
O   -1.5060275  -0.3466088   4.0498493
H   -1.1450637   0.4174426   4.4990505
H   -2.4231617  -0.1221450   3.8938612
O   -2.9775143   3.4682923   3.8649995
H   -3.4036167   4.2728632   4.1598784
H   -2.7432186   3.6411024   2.9533563
O    1.9845400  -1.7342336   0.3975540
H    2.8322405  -1.9922916   0.7590250
H    1.7299199  -2.4665913  -0.1634024
O   -1.8866637  -0.2536492  -0.4129339
H   -1.3671416  -0.4166077   0.3740811
H   -2.6939436   0.1454927  -0.0891497
O   -4.0779501   0.9293737   3.5378178
H   -4.8255078   0.6736167   4.0778152
H   -3.8825498   1.8264193   3.8079644
O   -0.4467633   1.2390784  -1.8708108
H   -0.5859526   2.1818319  -1.6609830
H    0.4875744   0.9837424  -1.7524798
H   -1.0394679   0.6679681  -1.3466734
43
   Energy =     -844.5865279943  kJ/mol
O    2.6384562   0.3214331  -4.1619513
H    2.9762708   1.2067837  -4.2956930
H    3.3402960  -0.1358013  -3.6991241
O    0.5999567   3.8614524  -4.0656763
H    0.4288122   4.2420519  -3.2044534
H    1.5155443   3.5854805  -4.0283894
O   -2.4595110   1.4445630  -2.3719351
H   -2.4171720   2.1888667  -1.7718761
H   -2.0920602   0.7141804  -1.8745697
O   -2.0038018   3.4415378  -0.3712900
H   -1.3544301   4.0596640  -0.7060848
H   -2.7451129   3.9888208  -0.1128514
O    4.2585056   2.5068220  -1.3737034
H    4.9198789   2.9904638  -0.8792064
H    3.4704082   2.5570426  -0.8331189
O    0.7581283   0.9569407  -2.2622499
H    0.3345933   0.1997291  -1.8583934
H    1.4256089   0.5809445  -2.8357895
O    3.3359393   3.0317369  -3.9505600
H    3.9284979   3.5485585  -4.4961064
H    3.7596829   3.0069930  -3.0928418
O    0.2035990  -0.2224427  -5.2722408
H    1.1392997  -0.1782138  -5.0763857
H    0.1633757  -0.4316847  -6.2052205
O   -0.5079701   1.6693606   1.1684495
H   -0.6750888   1.6442237   2.1104106
H   -1.1177762   2.3267452   0.8340347
O   -1.0632053  -0.3646712  -0.6665986
H   -0.9235982   0.1227407   0.1450606
H   -1.3462811  -1.2326269  -0.3795928
O    4.5352100  -0.2351128  -2.2483695
H    5.4002599  -0.6383843  -2.1782835
H    4.6368520   0.6235808  -1.8382896
O    0.2346372   4.6914521  -1.3649035
H    0.5400873   5.5664147  -1.1261737
H    0.8628740   4.0976694  -0.9543040
O    1.6967107   2.6196370  -0.4421753
H    1.3713184   1.9775276  -1.0727835
H    1.3078818   2.3555830   0.3914546
O   -1.0200464   1.9096938  -4.4357029
H   -0.5656335   1.1092739  -4.7597746
H   -1.5449600   1.7198338  -3.6353251
H   -0.3888901   2.6376958  -4.2812991
43
   Energy =     -844.5679813847  kJ/mol
O    1.0288574  -1.4014785   4.6620857
H    1.2664469  -0.9902015   3.8312706
H    1.8341351  -1.3812285   5.1787762
O   -3.0950476  -1.2017750   1.1686961
H   -2.7929614  -1.7315969   0.4312113
H   -2.8811727  -0.3023334   0.9214844
O   -2.3792149   1.3832866   0.2797495
H   -3.0201720   1.9844277  -0.0992687
H   -1.6830104   1.3309488  -0.3747819
O   -0.3419363  -3.5676679   3.3552833
H    0.2851481  -3.1051936   3.9109216
H    0.0393178  -3.5276202   2.4784180
O    0.3968967  -2.7665968   0.8039901
H   -0.3953989  -2.8402885   0.2723055
H    1.1148800  -2.8231167   0.1737863
O    2.1880192   0.4205674  -0.2055682
H    1.9371612   0.2595535   0.7038250
H    2.9126882   1.0429723  -0.1479644
O   -1.4295037  -0.1972211   5.2224028
H   -0.5279477  -0.5131809   5.2791257
H   -1.7520489  -0.2291761   6.1228443
O    1.0446642  -0.4207831   2.1089125
H    0.6880225  -1.1917677   1.6681851
H    0.2862731   0.1443128   2.2550663
O   -0.3438269   1.0658027  -1.4417766
H   -0.4010715   0.2689229  -1.9686133
H    0.5226338   1.0244732  -1.0375625
O    2.0851514  -2.0536199  -1.3848343
H    2.8985904  -2.4214416  -1.7296173
H    2.3353960  -1.1948623  -1.0445929
O   -1.2665194   0.8456932   2.6555674
H   -1.6881614   1.3894366   1.9904266
H   -1.4505632   1.2916851   3.4820481
O   -1.8446791  -2.7983484  -0.8383255
H   -1.4863962  -2.4091918  -1.6358477
H   -2.2743405  -3.6004314  -1.1348137
O   -0.2785520  -1.5216001  -2.7185716
H    0.6092962  -1.7850006  -2.4773308
H   -0.2917180  -1.5695318  -3.6742810
O   -2.3322311  -1.9879364   3.4688950
H   -1.6161182  -2.6483240   3.4118329
H   -2.1075055  -1.2745571   4.0956118
H   -2.5550476  -1.6296835   2.5890124
43
   Energy =     -844.4364363039  kJ/mol
O    2.1363100  -1.5335005  -4.3638066
H    2.3522992  -1.4154253  -3.4390049
H    1.7570681  -0.6962761  -4.6304190
O   -1.7562943  -0.0854874  -5.6617844
H   -2.4232818   0.3837561  -5.1609956
H   -0.9253677   0.2680063  -5.3448390
O   -3.8530400  -2.9956775  -3.4976515
H   -4.4110332  -2.2339561  -3.3418458
H   -3.5201230  -3.2303832  -2.6316661
O   -5.2553122  -0.6295405  -2.6679973
H   -6.2121009  -0.6497071  -2.6680735
H   -5.0163764  -0.5829932  -1.7424735
O    0.7942967   1.3878320  -1.9153375
H    1.1719743   2.1429643  -1.4647976
H    1.3290373   0.6467738  -1.6311961
O   -0.5096341  -2.1952293  -1.7013447
H   -1.0051740  -1.4012922  -1.9012330
H   -1.1169848  -2.7366917  -1.1975642
O    0.7027452   0.9679839  -4.6986793
H    1.0940571   1.6554336  -5.2373250
H    0.7776599   1.2939016  -3.8020095
O    0.1475273  -3.3914279  -4.1633477
H    0.8980053  -2.8684789  -4.4446988
H   -0.0201841  -3.1066384  -3.2652280
O   -3.8373054  -0.6046382  -0.2777639
H   -3.0667920  -0.1260812  -0.5829583
H   -4.0672424  -0.1855231   0.5512855
O   -2.9613445  -3.2104813  -0.7711851
H   -3.3649790  -2.4501762  -0.3530146
H   -3.2157651  -3.9505337  -0.2203277
O    1.9494314  -1.0425281  -1.4600584
H    1.1954080  -1.6111286  -1.3051603
H    2.5908872  -1.3101163  -0.8021965
O   -1.7903126   0.3092196  -1.7935011
H   -1.0008821   0.8374591  -1.6768231
H   -2.2485047   0.7210367  -2.5258383
O   -3.5083382   1.1681189  -3.8211665
H   -4.2823492   0.6722667  -3.5549171
H   -3.8376080   2.0484463  -4.0013229
O   -1.9693795  -2.5954786  -5.2161995
H   -1.1279770  -2.9550420  -4.8771691
H   -2.7033558  -2.7664563  -4.5963358
H   -1.8918922  -1.6443918  -5.4201977
43
   Energy =     -844.3625540875  kJ/mol
O    2.3359782   1.2587570  -3.5390791
H    2.1736159   1.5424329  -4.4385332
H    2.5099378   2.0686076  -3.0597762
O   -0.0814755   0.1407453  -2.4643124
H   -0.3263622   0.7503938  -1.7684601
H    0.7231488   0.5063348  -2.8314300
O    0.0930456  -1.9952073   1.1584914
H   -0.3380814  -1.1899776   1.4441242
H    0.9528352  -1.9688085   1.5779150
O   -0.7761777   0.5761419   2.0986171
H    0.0198986   0.8345921   2.5626401
H   -1.4589514   0.5869672   2.7691051
O    2.5950744   3.5135896  -1.9342368
H    3.3144934   4.1402438  -2.0090162
H    2.7060223   3.1232183  -1.0675465
O    2.9910764  -0.7347335  -0.2925433
H    3.6203234  -0.8306762  -1.0071721
H    2.8232255   0.2062504  -0.2453577
O   -0.1227069   4.3589103  -1.3208529
H    0.7537194   4.2908434  -1.6991321
H   -0.6147854   4.8872547  -1.9489948
O    2.5578862  -3.1503975  -2.2460967
H    3.0907014  -2.4703466  -2.6577883
H    2.4453179  -3.8125506  -2.9278098
O    1.8472915   1.0944860   2.9011363
H    2.2417009   0.2236871   2.8563945
H    2.1277425   1.4417038   3.7476813
O    2.6602868  -1.4401216   2.2224329
H    3.2298906  -2.0631180   2.6732967
H    3.0602377  -1.3300075   1.3600145
O    4.0358202  -0.8835268  -2.9381125
H    3.5562766  -0.1263081  -3.2735363
H    4.8792900  -0.8524008  -3.3891569
O    2.2954553   1.8941919   0.1853064
H    1.3437888   1.8729793   0.0866542
H    2.4379451   1.9281183   1.1310320
O   -0.3418948   1.8566841  -0.3279779
H   -0.8305994   1.6420785   0.4663542
H   -0.5924214   2.7584944  -0.5275422
O    0.3351809  -2.1083253  -1.3797700
H    0.2827614  -2.0496236  -0.4071488
H    0.1754585  -1.2405303  -1.7964308
H    1.1871389  -2.4878888  -1.6666231
43
   Energy =     -844.3497476152  kJ/mol
O   -0.5231782  -2.9742178   2.9837962
H   -0.3408412  -3.1129514   2.0546258
H   -0.8252611  -3.8259025   3.2988048
O   -0.8379499   1.9583094  -0.5678161
H   -1.4975644   2.6381042  -0.4312911
H   -1.2604107   1.1515424  -0.2736986
O    3.1342945   0.2418001  -0.3779753
H    3.8882757   0.7940809  -0.5837655
H    2.8027109  -0.0390068  -1.2306482
O   -1.9055064  -0.4555658   2.8756560
H   -1.7079245  -1.3729411   3.0633663
H   -2.0945150  -0.4378999   1.9376715
O   -1.5925233  -0.5739535   0.1090949
H   -2.0091292  -0.9164238  -0.6814777
H   -0.8069060  -1.1095735   0.2175751
O    0.3629587  -2.9029432  -2.3549073
H    0.4088136  -3.7170324  -2.8559137
H   -0.4962471  -2.5387551  -2.5670007
O    1.8058031  -1.4964348   3.7543095
H    1.1353054  -2.1735136   3.6657187
H    2.3802589  -1.6275042   3.0002056
O    0.4054969  -2.5100153   0.4299826
H    0.4049569  -2.8952290  -0.4460661
H    1.3308224  -2.3697030   0.6298236
O    2.0066504  -0.6729986  -2.7613587
H    2.5633982  -0.7726676  -3.5333361
H    1.5589368  -1.5147094  -2.6781318
O   -1.8848148  -1.4117965  -2.5732931
H   -2.6479272  -1.5758091  -3.1270174
H   -1.5144127  -0.5963956  -2.9105985
O    3.0276104  -1.9666154   1.2311213
H    3.7736386  -2.5643072   1.1857595
H    3.2959187  -1.2082006   0.7127885
O    1.2846919   1.7583068   1.2163521
H    1.8948575   1.2496373   0.6826813
H    0.5763995   1.9900146   0.6159483
O   -0.4924623   0.7763090  -3.1497188
H    0.4181877   0.4839009  -3.1170794
H   -0.5797446   1.3727290  -2.4064044
O    0.3957208   0.5711145   3.2955312
H    0.7283178   1.0279717   2.5000148
H   -0.5206175   0.2605096   3.1689041
H    0.9854503  -0.1612619   3.5563560
43
   Energy =     -844.1815030648  kJ/mol
O   -0.2837777   3.0043676   1.5380992
H   -0.1411772   3.6118211   2.2637139
H   -1.0334784   3.3662456   1.0660351
O   -2.1473998   1.9275257  -1.9146625
H   -2.1545845   1.4180198  -1.1045987
H   -1.2256912   1.9588465  -2.1702473
O   -1.8329137  -2.4856538  -0.6567729
H   -2.7076036  -2.1015277  -0.6000632
H   -1.5845204  -2.3822273  -1.5751709
O   -1.3269463  -1.8445261  -3.3814942
H   -2.0228049  -1.2080247  -3.5442766
H   -1.4870318  -2.5426239  -4.0162252
O    1.8560117  -0.5557887  -0.3884540
H    1.9129703   0.3900834  -0.2545401
H    1.6969992  -0.6561248  -1.3268031
O   -3.1737675   0.9625939   0.4880234
H   -3.8466867   0.3520524   0.1875738
H   -3.6443097   1.7816047   0.6418499
O    1.7854299   2.2664724  -0.1774801
H    2.5876986   2.7655481  -0.0253626
H    1.1604432   2.6178546   0.4563759
O   -1.1638811   0.3785376   2.2796875
H   -0.7124667   1.2148985   2.1675412
H   -2.0076019   0.5010887   1.8449832
O   -3.3660953   0.0219333  -3.3314284
H   -3.8555258   0.3210540  -4.0974805
H   -2.9729058   0.8171341  -2.9723895
O   -4.3180816  -1.0918614  -0.9617665
H   -5.1505274  -1.5638519  -0.9512679
H   -4.2364601  -0.7692818  -1.8590578
O   -2.5416857   3.7788382   0.1092014
H   -2.8083926   4.6922241   0.0070019
H   -2.4527450   3.4532164  -0.7862936
O    1.1784549  -0.6227209  -3.1355002
H    0.3775107  -1.1046331  -3.3406838
H    1.8090281  -0.9139647  -3.7938358
O    0.4024077   2.0652601  -2.6458276
H    0.7350326   1.2270474  -2.9661576
H    0.9626237   2.2761590  -1.8991476
O   -0.0915708  -1.4876320   0.9399254
H   -0.4862982  -0.7892005   1.4954156
H   -0.7547373  -1.8832956   0.3433970
H    0.6777524  -1.1522144   0.4421078
43
   Energy =     -844.1478622722  kJ/mol
O   -0.1344423   2.7868970   0.8700396
H   -0.6653922   3.2217699   0.2030845
H   -0.1617463   3.3784862   1.6217896
O    6.2030642  -1.2767609  -0.3355744
H    6.2481266  -0.7965805   0.4910133
H    5.4023986  -1.7965561  -0.2677594
O    1.1471630  -3.3696320   0.9490496
H    0.9336522  -4.2728496   1.1824215
H    1.0494051  -2.8811698   1.7661783
O    3.9126473   0.1241062  -3.6055437
H    4.0734598  -0.5158379  -4.2986975
H    3.1577458  -0.2219523  -3.1299193
O    3.5473027  -2.0846352   0.0614995
H    3.0085174  -2.8330941   0.3171770
H    3.0436282  -1.6503466  -0.6266550
O    0.9448765  -1.4757353   2.9588821
H    0.6217810  -1.6466833   3.8433239
H    0.2798043  -0.9111833   2.5654214
O    4.9924070   2.4593532  -0.3322248
H    4.0441833   2.3496761  -0.2637119
H    5.3341888   2.1127604   0.4917351
O    2.3555707   1.5633845   0.0705875
H    1.6048986   2.1125214   0.2959566
H    2.5235308   1.0504927   0.8608929
O    3.2357236  -0.1715064   1.9842204
H    3.3475199  -0.9109098   1.3870308
H    2.5845563  -0.4714249   2.6181614
O   -0.7604271  -0.0396336   1.4659596
H   -0.7403490  -0.4714676   0.6121636
H   -0.6356638   0.8884145   1.2684447
O    5.8143072   0.6735714   1.7665410
H    4.9884313   0.4127717   2.1736819
H    6.4015055   0.8438884   2.5027757
O    2.0922626  -0.5404813  -1.6792944
H    1.2069920  -0.9028593  -1.6504962
H    2.0426094   0.2563968  -1.1516854
O   -0.2981477  -1.7362877  -0.7938015
H    0.0738595  -2.4556684  -0.2839453
H   -1.0264053  -2.1324941  -1.2718314
O    5.7999757   0.6637093  -1.9307152
H    5.5393969   1.4256384  -1.3795815
H    6.0168338  -0.1132898  -1.3816883
H    5.1124873   0.4513253  -2.5898346
43
   Energy =     -843.9336141839  kJ/mol
O    1.9291404   1.6912593  -3.1025054
H    2.0184826   2.2278880  -2.3151689
H    2.4076744   0.8874615  -2.9006002
O   -0.9153510   4.0873265  -1.2941779
H   -0.0991182   3.6599981  -1.0353233
H   -1.5786469   3.7059094  -0.7193642
O   -3.6456656   2.1981552  -3.9422461
H   -3.3651475   1.2977305  -4.1047147
H   -4.1076249   2.1581953  -3.1050794
O   -4.7433462   1.6724145  -1.3280925
H   -4.5592131   0.7351687  -1.2687927
H   -5.6940739   1.7362487  -1.2392473
O    1.3217136   0.4051246   0.5845472
H    1.5515533   0.1570452   1.4798022
H    0.3837765   0.2265779   0.5193826
O   -0.7260490   0.9723190  -2.7283303
H   -0.7915553   0.8132830  -1.7869124
H    0.2102810   1.0902572  -2.8871635
O    1.5835690   2.9123516  -0.5849031
H    2.1584155   3.5265549  -0.1286607
H    1.5726873   2.1345725  -0.0274153
O    0.4292385   2.7328510  -5.1388898
H    1.1356561   2.4086038  -4.5805985
H    0.8582309   3.3427100  -5.7387971
O   -3.6108452  -0.8384806  -1.2938334
H   -3.3176932  -0.9222823  -2.2009665
H   -4.0416679  -1.6714386  -1.1029825
O   -2.6284927  -0.4560108  -3.8001825
H   -2.4882221  -1.0742132  -4.5171213
H   -1.7543254  -0.1259002  -3.5935190
O    2.6810990  -0.6009891  -1.7598655
H    2.3438568  -0.4394259  -0.8789477
H    3.4605374  -1.1392352  -1.6234169
O   -1.3343260   0.3942150  -0.0440221
H   -2.0044330  -0.2530254  -0.2628547
H   -1.8269077   1.1554723   0.2620855
O   -2.8169317   2.7266265   0.3341809
H   -3.1247378   3.1473768   1.1367242
H   -3.6165241   2.5088969  -0.1444599
O   -1.5509015   3.6567885  -3.7379133
H   -2.3375440   3.0842361  -3.8124984
H   -1.2961457   3.7894969  -2.8053503
H   -0.8063710   3.3063905  -4.2623950
43
   Energy =     -843.8140353637  kJ/mol
O   -0.5787340  -0.1134189  -3.3343054
H   -0.4280067  -0.2567969  -4.2684228
H    0.2307685  -0.4023747  -2.9135186
O   -0.1639936   3.6820114   1.5096103
H    0.5146712   3.1593272   1.9363030
H   -0.9764181   3.2059821   1.6805310
O   -2.4822518   2.1466847   1.9435114
H   -3.0545542   2.5229607   2.6118957
H   -2.2056613   1.3068445   2.3095953
O    2.4138732   1.7397873  -0.6680403
H    1.9422450   0.9183941  -0.8049026
H    2.5492828   1.7839055   0.2783048
O    0.8608988  -0.5405949  -0.9851058
H    1.1805634  -1.2802462  -0.4687903
H   -0.0545680  -0.4433489  -0.7237344
O   -1.6883843  -2.4713788   1.1509174
H   -2.2916343  -3.2053273   1.2660702
H   -1.9560605  -2.0680360   0.3253779
O   -1.2734823   2.4930299  -2.3569057
H   -2.0239216   2.2664352  -1.8079551
H   -1.0181967   1.6669831  -2.7671828
O   -1.9491273  -0.7780098  -0.9232244
H   -2.5438991  -0.0399077  -0.7916835
H   -1.8723920  -0.8578651  -1.8737959
O   -1.6260591  -0.1863702   2.9095902
H   -0.6862093  -0.2232426   3.0861518
H   -1.8047510  -0.9737551   2.3958339
O    1.0579697  -2.4616710   1.1171567
H    0.1325678  -2.7038859   1.1456983
H    1.5246069  -3.2971754   1.1113760
O   -3.3040741   1.5966063  -0.5900899
H   -4.2304917   1.7729238  -0.7529204
H   -3.1634769   1.8699863   0.3161921
O    2.0796901   1.9988108   2.1676820
H    1.8800706   1.1431945   2.5470553
H    2.7682730   2.3552472   2.7286258
O    1.2236622  -0.5073464   3.0953608
H    1.5467747  -0.8562523   3.9258512
H    1.3272380  -1.2289903   2.4753984
O    0.5887542   3.4782400  -0.9196870
H    1.3609790   2.8818002  -0.9090065
H   -0.1244663   3.1247175  -1.4840662
H    0.2686173   3.6599414  -0.0159821
43
   Energy =     -843.7915350787  kJ/mol
O    0.2505507   2.1128351  -3.2090491
H    0.2296623   2.2235658  -2.2587052
H   -0.2038482   2.8828173  -3.5503705
O    2.2285346  -2.0434749  -0.9883812
H    1.5190872  -1.6773312  -0.4606744
H    3.0278892  -1.7672473  -0.5405176
O    3.7616273   0.2462079   2.9162736
H    4.2795340   0.0746536   3.7025260
H    3.9097829   1.1729058   2.7288375
O   -0.5094719  -0.6236287  -3.6853469
H   -0.5253037   0.3289398  -3.5947165
H   -1.0313839  -0.9433524  -2.9496596
O   -1.8933919  -1.3052312  -1.3998480
H   -1.3169187  -1.3046953  -0.6359568
H   -2.3924225  -2.1182234  -1.3232754
O    3.7558557   2.8329393   1.9618204
H    4.2545183   3.5769273   2.2989683
H    2.8401807   3.0808000   2.0881362
O    2.9645013   1.2745643  -3.4534815
H    2.1551132   1.7808011  -3.5203131
H    3.3503907   1.5477966  -2.6214450
O    0.8051479   1.8188526  -0.5194256
H    1.7580481   1.7518986  -0.5773024
H    0.6498135   2.3830757   0.2377896
O    4.4130795  -0.7858534   0.3836574
H    4.3116139  -0.6403553   1.3240755
H    5.3013151  -1.1291034   0.2884308
O    0.9879802   2.8951079   2.1242278
H    0.8033636   2.0722307   2.5766005
H    0.4324516   3.5395963   2.5622619
O    3.5435200   1.6478352  -0.6826616
H    3.8601773   2.2818497  -0.0395402
H    3.8987815   0.8094542  -0.3881150
O    0.2151203  -0.7309367   0.3606873
H    0.3370014   0.1635591   0.0430815
H    0.3101916  -0.6633292   1.3105515
O    0.9492861   0.2613813   3.0017610
H    1.8875090   0.1058322   3.1085019
H    0.5580027  -0.0672611   3.8109227
O    1.9381013  -1.0797986  -3.3343857
H    2.4070409  -0.2285111  -3.4215110
H    2.0796941  -1.4739669  -2.4530411
H    0.9872012  -0.9824392  -3.5305892
43
   Energy =     -843.6367202876  kJ/mol
O   -0.6710918   2.6292025  -2.9281069
H   -0.8212829   3.2890822  -3.6047551
H   -0.9627985   3.0460085  -2.1175323
O   -1.9115842  -0.7634747   0.8862755
H   -2.0701946  -1.5710143   0.3978355
H   -2.6453330  -0.1946237   0.6541707
O    2.3559927  -1.7535548   0.3269801
H    1.8023780  -2.4652295   0.6477310
H    2.2740159  -1.0683188   0.9899904
O    0.4292345  -3.5287396   1.5149849
H    0.7586844  -4.3260201   1.9293010
H    0.1220947  -2.9891882   2.2432710
O   -0.6424586  -1.8685264  -2.5909265
H   -0.9778622  -2.4342107  -1.8956877
H   -1.2691407  -1.1466734  -2.6361929
O    0.1301744   0.9750393   0.0590537
H   -0.5127494   0.2896061   0.2398342
H    0.7510215   0.9192139   0.7851967
O   -2.3185931   0.2663961  -2.7250835
H   -1.8061252   1.0457811  -2.9390622
H   -2.8447726   0.5253834  -1.9688349
O    1.8955134   1.5198031  -2.4989443
H    2.3553382   1.6929632  -3.3201799
H    1.0373813   1.9275498  -2.6138501
O   -0.5478956  -1.4585198   3.0930579
H   -1.2231752  -1.1474553   2.4904903
H   -0.9913273  -1.5209844   3.9388224
O    1.6212394   0.1120350   2.3194449
H    0.9566013  -0.3355316   2.8426959
H    2.2106623   0.5032617   2.9639398
O   -1.4421491   3.0684916  -0.3197488
H   -1.3024958   3.8502741   0.2142590
H   -0.7797935   2.4484730  -0.0152603
O   -1.6529862  -3.2491369  -0.3053898
H   -2.2521628  -3.9845478  -0.4319178
H   -0.9718422  -3.5914089   0.2731808
O   -3.5143990   1.2235986  -0.2462404
H   -4.4245032   1.5086334  -0.1667622
H   -3.0035631   2.0299358  -0.1775505
O    1.6463160  -1.0098011  -2.0234442
H    1.9018531  -1.2579668  -1.1149839
H    0.7533840  -1.3367850  -2.2423955
H    1.7143100  -0.0460112  -2.1600875
43
   Energy =     -843.5581558464  kJ/mol
O   -2.3513891  -0.2995956   2.8764899
H   -2.1413235   0.5792040   2.5611567
H   -3.2524041  -0.2323239   3.1919225
O   -6.0838907   0.4580133   0.9870867
H   -7.0306855   0.5842304   0.9279253
H   -5.9321543   0.2035179   1.8970644
O    0.1349383   1.2289089  -0.4750177
H   -0.3757013   1.5984109   0.2450981
H    1.0322325   1.5143868  -0.3040883
O   -5.1493521  -0.6344117   3.3303443
H   -5.5326965  -0.5725043   4.2050247
H   -5.2662179  -1.5510701   3.0814851
O   -1.6976715   2.0465141   1.4452642
H   -2.4747030   2.0631963   0.8868781
H   -1.6556569   2.9242731   1.8242433
O   -1.0523236   1.4641458  -3.0752400
H   -0.6143272   1.5445294  -2.2281574
H   -0.9510149   0.5422427  -3.3112114
O   -1.3756936  -1.3814082  -3.3103462
H   -2.3312813  -1.4186301  -3.3466484
H   -1.0858517  -1.9983101  -3.9821163
O   -4.1382007  -0.9582672  -3.0086803
H   -4.1021928  -0.0037665  -3.0676978
H   -4.7694953  -1.2165239  -3.6799641
O   -3.6702484   1.7272582  -2.8976108
H   -4.0135221   2.4172027  -3.4650533
H   -2.7226244   1.7592005  -3.0273785
O   -3.7363597   1.4574157  -0.1289181
H   -4.6338185   1.4336526   0.2025246
H   -3.8245435   1.7347283  -1.0406047
O   -0.4806446  -1.4956537  -0.6530918
H   -0.7400502  -1.5654015  -1.5716206
H   -0.1697092  -0.5954489  -0.5592737
O   -4.7390047  -1.6333356  -0.3286956
H   -5.2010047  -0.8539623  -0.0205000
H   -4.5936241  -1.4731369  -1.2609252
O   -5.5145536  -3.0203717   2.0436476
H   -5.2623614  -3.9210862   2.2460424
H   -5.3667562  -2.9356668   1.1019298
O   -2.4575318  -1.8343598   0.8674817
H   -3.3005370  -1.7078663   0.3925847
H   -1.6935767  -1.7036055   0.2746397
H   -2.4015709  -1.2552344   1.6508512
43
   Energy =     -843.4710098625  kJ/mol
O   -3.1867842  -2.8247168   0.3209926
H   -2.2894465  -2.6614175   0.0312174
H   -3.6894847  -2.9062633  -0.4892504
O    0.8168205  -0.7589265   4.2452757
H    1.6709067  -0.9533339   3.8597971
H    1.0105800  -0.1665674   4.9715121
O    1.3544980  -3.6402726   1.3471778
H    1.9073008  -3.8912547   0.6074020
H    1.8564118  -2.9653042   1.8036332
O   -3.3169944  -0.8369935   2.3757936
H   -2.5080909  -0.3399575   2.2554540
H   -3.4294188  -1.3148980   1.5543197
O   -0.5908819  -0.0390240   1.9415719
H    0.0032237   0.5626947   1.4934376
H   -0.1601093  -0.2247153   2.7757211
O    1.3899935  -1.1608629  -1.5199076
H    0.5676569  -1.4836179  -1.1518818
H    1.1602258  -0.8701024  -2.4022434
O   -3.0566360  -4.7903359   2.3598900
H   -2.1316306  -5.0288943   2.4173900
H   -3.1330629  -4.3248443   1.5272269
O   -0.5610080  -2.1054647   0.1218507
H   -0.6058535  -1.4013914   0.7684734
H    0.0105822  -2.7613472   0.5205411
O   -0.2600688  -5.0428964   3.0575261
H    0.0455181  -5.9018161   3.3486015
H    0.4042905  -4.7505615   2.4338128
O    1.9962735   0.4839254   0.6195400
H    1.8849097   0.0604236  -0.2313981
H    2.5170533   1.2647580   0.4326173
O    3.0443739  -3.3752216  -0.7799766
H    2.6161689  -2.6744728  -1.2713448
H    3.4654940  -3.9146531  -1.4489481
O   -0.7662829  -2.9967441   4.9590806
H   -0.4224201  -3.7103052   4.4220143
H   -0.1886434  -2.2567124   4.7732398
O    2.7525154  -1.4332197   2.4461436
H    3.6965789  -1.5763406   2.5102664
H    2.6574899  -0.7552661   1.7774132
O   -3.1157440  -2.8324664   3.9760629
H   -2.2562431  -2.8396303   4.4380073
H   -3.2211284  -2.0267659   3.4357607
H   -3.2360944  -3.6379823   3.4386194
43
   Energy =     -843.0874626582  kJ/mol
O   -0.0894496  -0.5379895   4.3695084
H    0.1445987  -1.1845592   5.0351061
H    0.2594190  -0.8964508   3.5536362
O   -1.6429935   1.8064563   0.1275198
H   -0.7634242   1.6757906  -0.2262254
H   -2.1152495   1.0063881  -0.1020807
O    1.0098649   1.5734329  -0.8306349
H    1.1973528   0.7685422  -1.3131806
H    1.1680386   2.2744473  -1.4626248
O   -2.7250204   0.0550840   3.7363173
H   -3.0296934  -0.6208058   3.1311738
H   -1.9141503  -0.2980256   4.1019054
O   -3.4959735  -2.0357465   1.9317897
H   -2.8693932  -2.7591026   1.9297179
H   -4.3172289  -2.4305287   2.2242582
O    0.6380398  -3.5361315   3.3158480
H    1.2594279  -4.2232208   3.5559237
H    1.1590980  -2.9032211   2.8221132
O    0.6426818   2.1288528   3.6166846
H    1.2837736   1.9524446   2.9284022
H    0.6093080   1.3197025   4.1265995
O    1.0732776  -1.2404396   1.9777225
H    0.5520657  -1.3288859   1.1799966
H    1.6820046  -0.5265970   1.7886950
O    1.5375928  -0.9031661  -1.7367475
H    0.8689826  -1.5052612  -1.4107214
H    1.7450619  -1.2267515  -2.6131609
O   -1.4754082  -3.9211766   1.6156985
H   -1.6763931  -4.8483651   1.4900891
H   -0.7835330  -3.9130664   2.2768295
O    2.3488925   1.2244406   1.5445067
H    3.2843662   1.4261640   1.5375919
H    2.0417155   1.4808529   0.6751700
O   -2.9198449  -0.6786172  -0.3990876
H   -3.3561036  -1.0977870   0.3424151
H   -3.5572784  -0.7271931  -1.1112465
O   -0.4690957  -1.9898706  -0.2097920
H   -0.7238527  -2.8312989   0.1682936
H   -1.2982157  -1.5518373  -0.4009414
O   -1.7145660   2.1289470   2.6564083
H   -0.8178483   2.2268467   3.0285623
H   -1.6865474   2.0257378   1.6864864
H   -2.1946572   1.3912437   3.0777060
43
   Energy =     -843.0032582300  kJ/mol
O    0.0993882  -1.0211296  -3.2693019
H    0.7935145  -0.4847144  -2.8868117
H   -0.0134162  -0.6727635  -4.1534781
O    1.3151930  -2.7995885   1.5017278
H    1.4046961  -3.3985754   2.2427103
H    0.4996397  -3.0640703   1.0765532
O    1.8229037   0.0927532  -1.6513150
H    2.5726926   0.5681544  -2.0086127
H    2.2029974  -0.6892831  -1.2515661
O   -1.5283002  -0.5910885  -1.0239884
H   -1.4206239  -1.4684747  -0.6573134
H   -1.1513437  -0.6499087  -1.9016531
O    0.8681481  -3.4749473  -2.4238490
H    0.9167125  -4.1848381  -3.0638082
H    0.6061852  -2.7091068  -2.9344516
O    4.1703706   1.2183183  -2.4523086
H    4.7746804   0.6188124  -2.0149832
H    4.2185957   2.0244865  -1.9388708
O    3.6142561   3.0817435  -0.3358791
H    3.8059267   2.4328181   0.3408849
H    4.0414010   3.8814036  -0.0293790
O    4.0848684   0.8312162   1.2712413
H    4.5638676   0.2352176   0.6957444
H    4.6094388   0.8659164   2.0709119
O    5.1818881  -0.8388583  -0.6186318
H    4.5552087  -1.5528003  -0.7344376
H    6.0356742  -1.2705236  -0.5948487
O    2.9081038  -2.3574764  -0.7482350
H    2.4702147  -2.8862277  -1.4149632
H    2.5083584  -2.6323443   0.0766907
O    0.8919186   3.0190980  -1.0539684
H    1.8172721   3.0966173  -0.8225317
H    0.5236302   3.8813744  -0.8624104
O    1.4474456   0.0043491   1.9189796
H    2.3477815   0.2070457   1.6656803
H    1.3900637  -0.9490217   1.8586255
O   -0.7763530  -3.2601449  -0.2312972
H   -0.3186775  -3.5274759  -1.0281150
H   -1.4830834  -3.8981956  -0.1349917
O   -0.2088522   1.1251734   0.3328002
H    0.2267640   1.7932363  -0.2294419
H   -0.6943853   0.4714457  -0.2048644
H    0.4312448   0.6901437   0.9271154
43
   Energy =     -842.9391486542  kJ/mol
O    2.5746414   2.0485177  -3.5653065
H    1.6983822   2.1179200  -3.1868830
H    3.1156541   1.7023418  -2.8558569
O   -1.2597061   0.1238622  -3.8810002
H   -1.6852226  -0.5457001  -3.3457680
H   -0.8246229   0.6956364  -3.2488387
O    0.5231560  -3.4738813  -5.1766228
H    1.3086557  -3.7445962  -4.7016967
H   -0.2029392  -3.7932988  -4.6412635
O   -1.3541648  -4.3670543  -3.1806040
H   -1.8760675  -5.1414358  -3.3898933
H   -0.7574865  -4.6588740  -2.4916428
O    1.2101397   0.5406087   0.0670938
H    1.2620458   0.8747195   0.9623742
H    2.1165246   0.5353522  -0.2399730
O    2.2117398  -1.4012170  -2.8990382
H    1.4652207  -1.6061283  -2.3363911
H    2.5749560  -2.2543337  -3.1359287
O    0.0632962   1.8658898  -2.1158654
H   -0.4027093   2.6747802  -1.9051840
H    0.3633562   1.5344955  -1.2697017
O    2.5943110   0.2630110  -5.5943153
H    2.7176993   0.8235506  -6.3600972
H    2.6163402   0.8647254  -4.8504701
O    0.6562944  -4.5631455  -1.2685013
H    0.5798988  -3.6861212  -0.8932103
H    0.6897377  -5.1464029  -0.5105148
O    2.5337530  -4.1946297  -3.3187955
H    2.0744084  -4.5432000  -2.5550203
H    3.2550650  -4.8063797  -3.4648169
O    3.4900074   0.3912529  -1.3911064
H    4.3911060   0.2147366  -1.1214499
H    3.2515332  -0.3582165  -1.9363375
O    0.2428989  -1.9092972  -0.9491901
H    0.4778989  -1.1783040  -0.3779851
H   -0.6738133  -1.7524423  -1.1747708
O   -2.2409910  -1.9362396  -2.1821504
H   -2.1624504  -2.8098064  -2.5649867
H   -3.1408438  -1.8959543  -1.8588961
O    0.3592738  -0.9369987  -5.5450380
H    0.4563828  -1.8938655  -5.3802307
H   -0.2480667  -0.5262037  -4.9011663
H    1.2258961  -0.4885390  -5.5509860
43
   Energy =     -842.8710270446  kJ/mol
O   -2.5290033   5.0339806   2.3070100
H   -2.2309264   4.2882172   2.8274313
H   -2.9264820   5.6274627   2.9439096
O    1.4703164  -0.0306235   0.9716402
H    1.6960844  -0.6423510   0.2711621
H    2.3048820   0.3641040   1.2237150
O   -1.8426304   2.5306380   3.1710481
H   -1.3864937   2.0902403   3.8878747
H   -1.4798081   2.1368051   2.3778855
O   -1.4015651   3.5379482  -0.9809725
H   -0.9802438   4.3287892  -0.6449514
H   -1.2289594   3.5555257  -1.9221152
O   -0.4421895   5.5442933   0.5080363
H   -1.1039467   5.5988923   1.1972007
H   -0.2706965   6.4545349   0.2674089
O   -1.0151752   0.5660846   5.0272968
H   -0.6424495   0.6269028   5.9066306
H   -1.8713479   0.1587372   5.1572490
O   -3.5331909  -0.6048786   4.7345229
H   -3.3594688  -1.2159886   4.0188299
H   -4.0038165  -1.1251876   5.3854002
O   -0.1374505  -1.3138592   3.0737223
H   -0.2190767  -0.6559800   3.7639276
H    0.4501926  -0.9162273   2.4315263
O   -0.9656457   1.4593244   0.7577182
H   -0.9622219   2.1453214   0.0904495
H   -0.0881813   1.0796321   0.7159911
O   -3.1658935  -0.1824064   0.3325462
H   -3.1030520  -0.8691899   0.9960451
H   -2.3384083   0.2934879   0.4006935
O   -4.4906304   1.7836058   3.5448669
H   -3.5785561   2.0677022   3.4877617
H   -4.4515014   0.9403573   3.9957019
O   -2.6736107  -1.9477414   2.4991091
H   -2.7949620  -2.8849619   2.3483016
H   -1.7303968  -1.8449913   2.6241738
O   -3.9729746   3.8294282   0.1585942
H   -3.2060137   3.7085008  -0.4008687
H   -3.6463313   4.3241086   0.9098909
O   -4.8287809   1.5985296   1.0431315
H   -4.5652363   2.4547246   0.6562724
H   -4.2578920   0.8744605   0.7237642
H   -4.8390727   1.6381668   2.0180718
43
   Energy =     -842.5197650813  kJ/mol
O    1.9180801   0.6721185   3.0763854
H    0.9971121   0.4121623   3.0859693
H    1.9180467   1.5407312   2.6746848
O   -0.4828856   0.5395730  -0.0823800
H   -0.2183046   1.4572356  -0.1435651
H   -0.7393890   0.4242961   0.8323704
O    4.8481413   2.8973686   0.7451356
H    4.0128659   3.0929088   1.1693175
H    5.4850708   3.4424143   1.2067603
O   -0.6631206  -0.3224144   2.6021159
H   -0.5157189  -1.2424764   2.3839193
H   -1.3960261  -0.3361667   3.2173490
O    2.2523576   3.1821940   1.7398793
H    1.6874264   3.2718307   0.9726314
H    2.0446787   3.9436853   2.2810371
O    4.6338254   2.8308635  -2.0892263
H    5.0674961   1.9879630  -2.2207545
H    4.7495939   3.0174959  -1.1577666
O    5.2685292   0.0540998  -2.2091862
H    4.4459161  -0.2718378  -2.5737732
H    5.9479962  -0.4145767  -2.6934571
O    2.5840361  -0.3728874  -2.8915021
H    2.2770671  -0.7571908  -3.7124357
H    2.3101697   0.5429058  -2.9380998
O    2.1301591   2.3721078  -2.7072715
H    1.9163493   2.8372867  -3.5158167
H    3.0343792   2.6222809  -2.5184578
O    0.6580385   3.1250642  -0.5103568
H    1.1490424   2.9423294  -1.3112153
H    0.0727122   3.8443826  -0.7466303
O    5.2143159   0.1051070   0.6102604
H    5.3050396  -0.0121165  -0.3351914
H    5.1773776   1.0536167   0.7319816
O    1.4035966  -1.2925220  -0.4671822
H    0.7478964  -0.5973688  -0.4155043
H    1.8089588  -1.1766143  -1.3263086
O    0.1847743  -2.7347380   1.6051917
H    0.4785711  -2.6338315   0.7000107
H   -0.1970021  -3.6117067   1.6371895
O    3.0530465  -0.9125003   1.4523436
H    2.6400983  -0.3384879   2.1247788
H    2.4419958  -1.0873925   0.7119279
H    3.8960707  -0.5371367   1.1351716
43
   Energy =     -842.3994399105  kJ/mol
O   -0.2685983   4.0460865   0.0378592
H   -0.3973325   3.2390926  -0.4601765
H   -0.6831801   3.8750189   0.8832638
O    0.5762145   1.3799841   3.2033171
H    0.4394097   0.9291775   4.0363291
H   -0.0724869   2.0835718   3.2018959
O    2.1900164   1.8969981  -2.9338300
H    2.0386887   1.9902936  -3.8741742
H    1.3145278   1.8091003  -2.5574725
O    1.3788630   4.9037569   3.8733845
H    1.6708702   5.8133233   3.9305867
H    2.1703125   4.4107698   3.6579252
O   -0.1278838   1.6352430  -1.4263517
H    0.2336610   1.0752535  -0.7396578
H   -0.8875535   1.1537880  -1.7533904
O    4.2737910   0.1863018  -1.9760167
H    3.4937533   0.5985977  -2.3466978
H    3.9416203  -0.3563737  -1.2611620
O    5.6470533   2.0739736  -0.7593931
H    5.3055308   1.3521211  -1.2867854
H    6.5358718   2.2107159  -1.0867375
O    5.0063091   1.2020910   1.7376703
H    5.3695956   1.5568298   0.9264770
H    5.7585456   1.1260453   2.3243631
O    3.5776193  -0.9281514   0.5813739
H    4.1630420  -0.3855976   1.1093577
H    3.7779607  -1.8255921   0.8465432
O    1.2474827   0.6404917   0.5968775
H    1.9087621  -0.0512141   0.6070721
H    0.8892593   0.6430671   1.4843011
O    3.6004062   3.8542964  -1.5025941
H    4.3890682   3.3669335  -1.2652315
H    3.1170631   3.2626053  -2.0789033
O    2.8785879   2.8529778   2.5724414
H    2.2036170   2.2030510   2.7670195
H    3.6554554   2.3359559   2.3602706
O   -0.8335692   3.7015575   2.8156209
H   -0.1949838   4.2944867   3.2112154
H   -1.6705166   3.9573276   3.2028571
O    2.1997288   4.2919325   0.5364856
H    2.7462483   4.1246549  -0.2544128
H    1.2485482   4.2140147   0.3330900
H    2.4538677   3.7051906   1.2735969
43
   Energy =     -842.1535968094  kJ/mol
O   -4.2390105   0.2068018  -1.9002085
H   -3.8164586  -0.5415779  -1.4792228
H   -4.9066807  -0.1812964  -2.4654055
O   -3.5777157   0.2999959   3.9404219
H   -2.7747700   0.8202816   3.9196292
H   -3.2755982  -0.6080064   3.9300196
O   -2.6944991  -2.3546583   3.7698943
H   -1.7835372  -2.3600173   3.4766861
H   -2.6822052  -2.8308418   4.5999241
O   -4.3404590   1.9840017   0.1873104
H   -4.5346416   1.4799146  -0.6026520
H   -3.3903356   1.9223048   0.2838005
O   -1.7913726   1.0991025   0.8567383
H   -0.9302243   1.1037557   0.4393017
H   -1.6227227   1.3739046   1.7577890
O   -0.0863100  -2.1293896   0.0057094
H    0.1931047  -2.8192596  -0.5958371
H   -1.0095441  -1.9883868  -0.2031165
O   -6.4435735  -1.3679490   1.4273387
H   -5.8045684  -2.0639613   1.5792946
H   -7.2307291  -1.6605237   1.8862911
O   -2.6760964  -1.3493391  -0.1001754
H   -3.2056382  -1.9054612   0.4709331
H   -2.5142762  -0.5601061   0.4163290
O   -0.2094670  -2.3182946   2.8618774
H    0.2745664  -1.5145742   3.0505478
H   -0.1379994  -2.4243956   1.9134649
O    0.9189909   0.4041229   0.2964681
H    0.7340896  -0.4927705   0.0185383
H    1.5429853   0.7320695  -0.3507825
O   -4.2113724  -2.9829455   1.6362349
H   -4.2448421  -3.9168958   1.4301577
H   -3.7234274  -2.9359298   2.4581536
O   -1.1662273   1.7186952   3.5081797
H   -0.3051774   1.3055111   3.5691987
H   -1.0324615   2.6033456   3.8478144
O    1.1097223   0.2251143   3.0416278
H    1.2732863   0.3674837   2.1095178
H    1.9755373   0.2703260   3.4468088
O   -5.3455765   0.8460039   2.1749527
H   -5.8190311   0.0348285   1.9103380
H   -4.6637060   0.6554339   2.8464595
H   -4.9636504   1.3019130   1.4013475
43
   Energy =     -842.0861968713  kJ/mol
O    3.1000202  -3.3944115  -1.0527339
H    3.2122673  -2.4488542  -0.9569571
H    2.4075307  -3.6180044  -0.4311909
O   -1.6392371  -1.5067769  -2.8622080
H   -2.0067377  -2.3765686  -2.7064615
H   -2.0016627  -0.9642830  -2.1620656
O   -2.6585859  -4.0346980  -2.2474379
H   -2.9798646  -4.0199283  -1.3460982
H   -3.4117432  -4.3169584  -2.7660268
O    2.0834313  -0.5228661  -1.0609330
H    2.4590310   0.3560603  -1.0133467
H    1.4245335  -0.5401094  -0.3670976
O   -0.0833621  -1.1204197   0.4149464
H   -0.8390681  -0.6661946   0.0428721
H   -0.2707797  -1.1700908   1.3521009
O   -1.2327629  -4.3308632   2.1694081
H   -1.0948202  -5.0959039   2.7275621
H   -0.4974087  -4.3448493   1.5571093
O    1.7806001  -3.7489893  -3.4435282
H    2.3856919  -3.7733768  -2.7025017
H    1.0827635  -4.3583514  -3.2036259
O    0.5130733  -3.8598540   0.1780975
H    0.2003094  -2.9701755   0.0153026
H    0.2294602  -4.3578890  -0.5883071
O   -3.3952311  -3.9365048   0.3113804
H   -2.7403566  -4.2484773   0.9356110
H   -3.6483367  -3.0740954   0.6400732
O   -1.3987493  -1.7072152   2.8645271
H   -1.3039253  -2.6593872   2.8494268
H   -1.1928958  -1.4598536   3.7657972
O   -0.2381247  -5.2509939  -2.1327245
H   -1.1512437  -5.0134378  -2.2928250
H   -0.2275064  -6.2068920  -2.1774146
O   -2.4086420   0.0146998  -0.5970640
H   -3.0517824  -0.3017890   0.0370154
H   -2.6112118   0.9442581  -0.7006887
O   -3.7184371  -1.2991321   1.4274241
H   -4.5272498  -1.0814073   1.8903163
H   -3.0535050  -1.3438522   2.1142404
O    0.8880896  -1.4349976  -3.2066314
H   -0.0775191  -1.4582138  -3.0678999
H    1.3436025  -1.0058977  -2.4579213
H    1.2438907  -2.3282149  -3.3732273
43
   Energy =     -841.8302949065  kJ/mol
O   -3.6849032   4.7814419  -1.2344987
H   -4.2409374   5.5280752  -1.4563452
H   -3.8405311   4.6351831  -0.3016324
O   -0.6830168  -0.2604130  -1.1841886
H   -0.8439271   0.5772756  -1.6180515
H   -0.2398540  -0.7918097  -1.8453054
O   -3.7511479   3.6421070   1.1784579
H   -3.6792633   3.9098388   2.0944292
H   -2.9508765   3.1449841   1.0102737
O   -1.2564532   1.9634461  -2.8351272
H   -0.9677993   1.9706328  -3.7475298
H   -1.0182850   2.8281356  -2.5013022
O   -0.9891360   4.3939807  -1.5468672
H   -1.8707977   4.7636154  -1.5033459
H   -0.4208610   5.1471131  -1.7071994
O   -3.2583707   3.4075070   3.8614443
H   -3.6343270   2.5368290   3.9896157
H   -3.4580667   3.8766777   4.6712910
O   -4.3087395   0.7447867   3.5981803
H   -4.7525606   0.2806450   4.3077200
H   -3.6166418   0.1469221   3.3163826
O   -0.0806161   0.2288883   1.4657257
H   -0.0426692  -0.0516003   0.5515389
H    0.8107135   0.1058080   1.7916614
O   -1.5009852   2.3742825   0.2922162
H   -0.8979495   1.9589306   0.9083996
H   -1.0039037   3.1054555  -0.0740451
O   -3.1812177  -1.2241761  -0.2808614
H   -3.0169270  -1.2223832   0.6619305
H   -2.3531316  -0.9426144  -0.6692525
O   -5.6684367   1.6786889   1.2762843
H   -5.0876317   2.4390844   1.2585190
H   -5.4102399   1.1978646   2.0624100
O   -2.3793891  -0.9660900   2.4537880
H   -1.5224058  -0.5764220   2.2817712
H   -2.1828864  -1.7951752   2.8895124
O   -4.0796309   2.2294120  -2.4708510
H   -4.0915146   3.1046307  -2.0839372
H   -3.1555272   2.0602233  -2.6532209
O   -4.9932904   0.4868400  -0.8379874
H   -4.3156302  -0.1866439  -0.6395392
H   -5.3127890   0.9190043  -0.0235304
H   -4.6638665   1.1423897  -1.4813537
43
   Energy =     -841.6726815497  kJ/mol
O    1.4931833  -0.6450238  -1.4516093
H    2.2171688  -0.8511917  -2.0425332
H    1.8697882  -0.7210100  -0.5751128
O   -2.3118771   0.3140021   2.1377265
H   -2.0156702   1.0963174   2.6025873
H   -1.9709677  -0.4157146   2.6545877
O   -1.2634601  -1.7946359   3.7378672
H   -0.5844923  -1.4886538   4.3388905
H   -1.9403670  -2.1606055   4.3068265
O    0.0253545   1.7779405  -1.0560465
H    0.4386124   2.0512729  -0.2372922
H    0.6311877   1.1375526  -1.4284989
O    1.0443619   1.8812163   1.5741765
H    0.2661506   2.1013351   2.0858269
H    1.0540099   0.9245290   1.5516469
O    3.1734241  -0.6609537   3.4878030
H    3.3625723   0.2718742   3.5873339
H    2.5164078  -0.8454724   4.1587230
O   -0.9483922  -2.0535413  -1.0053612
H   -0.7769644  -2.5230329  -0.1892475
H   -0.0822384  -1.7960760  -1.3205444
O    1.6344572  -0.7681157   1.2517433
H    2.3056302  -0.8186182   1.9320576
H    1.0925556  -1.5444809   1.3912097
O    0.8398090  -0.8259444   5.2861987
H    1.0012138  -1.2181822   6.1440736
H    0.7805471   0.1134250   5.4591855
O    2.8482364   2.2251740   3.5871891
H    2.3633562   2.2698948   2.7633308
H    3.5105588   2.9120015   3.5133764
O   -0.0722991  -2.9811122   1.5432848
H   -0.5608912  -2.7914502   2.3440078
H    0.2405712  -3.8779805   1.6598637
O   -1.0518055   2.5245857   3.3586713
H   -1.4819396   3.3784673   3.4001709
H   -0.5781276   2.4540139   4.1872243
O    0.8127039   1.9634536   5.3634425
H    0.8907527   2.4438374   6.1874516
H    1.6064149   2.1884650   4.8784230
O   -1.8788057   0.2283989  -0.4034385
H   -2.0420743   0.2733641   0.5575543
H   -1.2149550   0.8873287  -0.6814662
H   -1.6210210  -0.6719484  -0.6774959
43
   Energy =     -841.6416410876  kJ/mol
O   -0.4860406  -0.9803785  -0.9725650
H    0.3718067  -1.3136557  -1.2350067
H   -1.0643785  -1.2066568  -1.7006960
O    3.7250320   0.5882646  -1.1941253
H    4.3957615   0.5104691  -0.5159504
H    3.2172494  -0.2198057  -1.1231993
O    3.1184374   3.7951081   1.3858002
H    2.5257342   3.6167378   2.1156894
H    3.9659022   3.4594807   1.6773633
O    5.3694843   2.4616133   2.6213412
H    4.9682229   2.1339433   3.4259982
H    6.0922904   3.0127079   2.9208366
O    1.9482662  -2.9530447   1.4504082
H    2.0754411  -3.8736102   1.6789621
H    1.0200112  -2.7904776   1.6170388
O    1.6744875   2.9753385   3.5539585
H    1.0130601   2.3300059   3.3051394
H    2.3001776   2.4845648   4.0864098
O    2.1618886  -1.8412710  -1.0965244
H    2.4990545  -2.4346735  -1.7673774
H    2.2027124  -2.3478561  -0.2856260
O   -0.0472687   1.7358557  -0.1074034
H   -0.2885007   0.9637892  -0.6188441
H    0.1192331   1.3983672   0.7724999
O    3.7911933   1.2073630   4.5064216
H    3.5645062   0.3853182   4.0720180
H    3.9795474   0.9569122   5.4106607
O    0.6419071   0.6143746   2.3134405
H    1.5345800   0.2711801   2.2787425
H    0.0885207  -0.1631518   2.3846259
O   -0.5815664  -1.9087071   1.6407341
H   -1.3878584  -2.3060265   1.9691879
H   -0.7865072  -1.6597587   0.7396929
O    5.3948634   0.2398951   1.0383234
H    6.2409655  -0.1981054   0.9482233
H    5.5887439   1.0374322   1.5304577
O    3.1777770  -0.6161784   2.5217175
H    2.9287964  -1.5250780   2.3550999
H    3.9365617  -0.4680029   1.9576776
O    2.2533742   2.6299947  -0.6719804
H    1.3329190   2.3397584  -0.5280680
H    2.5986353   3.1114242   0.1033943
H    2.8292922   1.8784480  -0.9079501
43
   Energy =     -841.2557709266  kJ/mol
O   -2.2974905  -0.6693483  -2.6942291
H   -1.8828300   0.0270684  -3.2030628
H   -1.6874372  -0.8378101  -1.9763803
O   -4.1375058  -4.6341058  -0.0745648
H   -3.1880957  -4.6667374  -0.1903528
H   -4.2602556  -4.2529589   0.7946364
O   -0.9261107  -4.9259896  -3.0358404
H   -0.0770075  -4.5186526  -3.2059924
H   -0.8643766  -5.7891165  -3.4445605
O   -4.7720412  -0.7378587  -1.2516430
H   -4.0181596  -0.4535325  -1.7680464
H   -4.4606540  -0.7276340  -0.3467757
O   -3.3864616  -0.8712836   1.2314810
H   -3.5248529  -1.6382234   1.7869109
H   -3.4452958  -0.1273617   1.8306220
O    1.6724151  -4.2319752  -0.2604343
H    2.4480322  -4.7150987   0.0239264
H    1.6337935  -3.4748943   0.3236787
O   -3.0407769  -3.2012594  -3.7666060
H   -2.3441053  -3.8374126  -3.6059542
H   -2.6368388  -2.3525280  -3.5867721
O   -1.1515545  -1.5288896  -0.3277544
H   -1.8731807  -1.2486064   0.2348717
H   -1.2925429  -2.4676446  -0.4490499
O    1.2968872  -3.4534841  -2.9085452
H    2.0804202  -3.4081600  -3.4561518
H    1.6244994  -3.6847280  -2.0396104
O    0.9010640  -2.0760355   1.3550413
H    1.4234492  -1.3641342   1.7240419
H    0.2876281  -1.6414865   0.7628294
O   -1.4548562  -4.2605405  -0.4393195
H   -1.1215102  -4.6532021  -1.2458855
H   -0.8650478  -4.5785440   0.2439455
O   -3.4660805  -3.3364481   2.4303318
H   -3.8652050  -3.5488180   3.2738067
H   -2.5557860  -3.6185119   2.5178253
O   -0.7734881  -4.0831720   2.3136984
H   -0.1465884  -3.3641394   2.2372764
H   -0.3797684  -4.6779795   2.9516953
O   -4.8866493  -3.1679970  -2.0161739
H   -4.2468780  -3.2555049  -2.7477616
H   -4.6549880  -3.7534708  -1.2706948
H   -4.9685421  -2.2399673  -1.7259325
43
   Energy =     -840.9758918754  kJ/mol
O    2.3422351   3.1069625  -3.4506081
H    2.9601648   3.4642481  -4.0880727
H    1.6468392   2.7193953  -3.9817083
O    0.6676300  -1.0854199  -4.1956556
H    0.6476184  -0.1798472  -4.5045065
H   -0.2379841  -1.2758335  -3.9518173
O    0.8342295  -2.0278211  -0.1174065
H    0.8208128  -1.3370748   0.5448177
H   -0.0873469  -2.1750853  -0.3292120
O   -1.9757091  -2.1008125  -0.6278555
H   -2.2516461  -1.4077676  -0.0283567
H   -2.4314631  -2.8827039  -0.3167522
O   -1.9405670   1.4941435  -3.5099714
H   -1.9467088   1.7844912  -2.5980987
H   -2.1294405   0.5570593  -3.4646801
O    0.9110908   2.1711641   0.0227496
H    0.0351484   2.2432344  -0.3559086
H    1.2587972   3.0623147  -0.0055739
O    0.3880747   1.6733556  -4.7876484
H   -0.4607501   1.7402730  -4.3507620
H    0.2080383   1.9051619  -5.6985293
O    2.9306125   1.1175344  -1.5748101
H    2.9461744   1.7126284  -2.3241246
H    2.2243240   1.4484134  -1.0202590
O   -2.2461829   0.1119325   1.0482652
H   -2.8789855   0.1536843   1.7649722
H   -1.3925484   0.1316008   1.4804371
O    0.4055710   0.1509952   1.7063883
H    0.8076127   0.1102652   2.5738875
H    0.7383244   0.9634908   1.3256293
O    1.4608245   4.5690008  -1.1335520
H    1.7925713   4.2624535  -1.9772486
H    1.9185325   5.3956296  -0.9817644
O   -2.0280836  -1.3518878  -3.3336066
H   -2.6479915  -1.8733796  -3.8431277
H   -2.1187961  -1.6782454  -2.4385573
O   -1.7897067   2.2225014  -0.7478703
H   -2.1640317   1.6009603  -0.1238362
H   -2.2267428   3.0511893  -0.5526091
O    2.1680818  -1.2092817  -2.1533092
H    1.6056242  -1.1885637  -2.9504276
H    2.5340145  -0.3267907  -1.9545917
H    1.6847524  -1.5732582  -1.3877379
43
   Energy =     -840.9736713387  kJ/mol
O   -2.4369992  -0.8341595  -1.3527953
H   -2.4447944  -0.7979858  -2.3090808
H   -3.3380384  -1.0503126  -1.1135100
O   -4.9821664  -3.8704556  -2.1619078
H   -5.2088620  -3.1909688  -1.5272756
H   -5.7925901  -4.3645235  -2.2842262
O    0.7983393  -1.1363980  -4.3196350
H    1.5548053  -0.5515018  -4.3584522
H    0.0571704  -0.5584407  -4.1393982
O   -4.8637216  -1.9090389  -0.2781916
H   -4.5675219  -2.4225646   0.4730795
H   -5.5493704  -1.3419364   0.0741318
O   -1.6350043   0.1011716  -3.9745867
H   -1.7622876   1.0489539  -3.9377224
H   -2.0843881  -0.1703291  -4.7747073
O   -0.2577808  -2.6744207  -6.3825181
H    0.2735631  -2.8005007  -7.1684117
H    0.2930275  -2.1493915  -5.8021682
O   -1.0356403  -4.5090961  -4.2672420
H   -0.7241592  -4.2787764  -5.1423326
H   -1.7848873  -3.9322798  -4.1197187
O   -1.3945997  -6.5832122  -2.4586545
H   -1.2390710  -6.1137184  -3.2779454
H   -1.4677553  -7.5013726  -2.7184256
O   -2.6375741  -1.2902849  -6.1537887
H   -3.0987154  -1.0202025  -6.9476751
H   -1.8653226  -1.7573981  -6.4720405
O   -3.0524783  -2.7004912  -3.7764002
H   -3.2847891  -2.3189909  -4.6227692
H   -3.8655051  -3.0928920  -3.4588151
O    0.6835675  -3.3008922  -2.4706009
H    0.8743286  -2.4882963  -2.9387348
H    0.2183196  -3.8417296  -3.1084808
O   -2.7601563  -4.9199001  -0.8151190
H   -3.5128275  -4.7170387  -1.3702627
H   -2.3213209  -5.6440429  -1.2610919
O   -3.9286691  -3.7790629   1.4563550
H   -3.4412930  -4.4426546   0.9685416
H   -3.5106826  -3.7587213   2.3170087
O   -1.1353783  -2.9282015  -0.7654365
H   -0.3897556  -3.0611204  -1.3807129
H   -1.6127913  -2.0998655  -0.9606852
H   -1.7391805  -3.6947480  -0.7693054
43
   Energy =     -840.8742932195  kJ/mol
O    1.5689755   3.3372350   1.8324626
H    2.1177792   3.6793339   2.5378944
H    0.7328600   3.7908168   1.9374665
O   -2.3751131   2.0273864   1.7001702
H   -3.1134759   1.5799049   1.2873363
H   -2.0592392   1.4104866   2.3601016
O   -0.9929692  -1.9392401  -0.5358986
H   -1.6415002  -1.5534134  -1.1244533
H   -1.4530179  -2.0361268   0.2976597
O   -2.9965641  -0.5952838  -1.9272510
H   -3.4970335  -1.0162333  -2.6259521
H   -2.5042365   0.0968154  -2.3682311
O    1.5328547   1.1523875  -2.2429842
H    1.6568960   2.0124056  -1.8419432
H    2.3599941   0.9746985  -2.6903300
O   -1.2359172   0.0332327   3.3002564
H   -1.6872672  -0.7422585   2.9674685
H   -1.2719171  -0.0582259   4.2521968
O    1.8158579   3.5995013  -0.9501718
H    2.2573552   4.3864549  -1.2689747
H    1.9947437   3.5881889  -0.0101063
O    1.2644498   0.5270951   2.0200980
H    0.4655973   0.3531021   2.5175037
H    1.3033756   1.4810638   1.9546777
O   -4.1113497   0.0999592   0.4613577
H   -5.0606172   0.2123966   0.4155297
H   -3.8432158  -0.0480383  -0.4453133
O   -2.6468568  -1.7997589   1.7996962
H   -3.0894154  -2.5950751   2.0954412
H   -3.3435006  -1.2645414   1.4201162
O   -0.9488121   4.3797642   1.6496938
H   -1.6717944   3.7794302   1.8306551
H   -1.2869991   5.2420695   1.8903397
O   -1.4481680   1.3262929  -2.8038636
H   -1.1647272   1.7070706  -1.9728877
H   -0.6349950   1.0847755  -3.2468876
O   -0.5190079   2.1333479  -0.3779197
H   -1.1621971   2.1273379   0.3306865
H   -0.2039285   3.0364827  -0.4083129
O    1.1043889  -0.5216651  -0.2842072
H    0.2839647  -1.0392793  -0.3898740
H    1.2066139   0.1312109  -1.0021825
H    1.1433951  -0.0940327   0.5920317
43
   Energy =     -840.8109319585  kJ/mol
O    1.9785607  -1.6705059  -4.4464470
H    1.5346498  -0.8262514  -4.3688017
H    1.3946875  -2.1995292  -4.9896576
O   -0.5881155   0.3468764  -1.6446006
H    0.0702694   0.6637705  -2.2626287
H   -0.7198240   1.0763623  -1.0393284
O    1.1769139  -0.9513160   1.9061422
H    2.1122006  -0.7546174   1.8571566
H    0.7753232  -0.1351139   2.2034474
O    0.3125398   1.6616584   2.6320458
H    1.1729390   2.0753732   2.6984124
H   -0.0741432   1.7715003   3.5005285
O    3.9715269   1.4482753  -3.5436224
H    4.3578316   0.7980611  -4.1300023
H    4.4211061   2.2646341  -3.7610806
O    3.4880786   0.3326234  -1.0406362
H    2.8407738   1.0259945  -0.9138120
H    4.0304982   0.6405962  -1.7664358
O    1.2471319   0.9281787  -3.7612709
H    2.1354880   1.2644014  -3.6445275
H    0.8438422   1.5284387  -4.3880856
O    2.5055455  -2.1778492  -1.6986719
H    2.3457456  -2.2201488  -2.6412884
H    2.9239418  -1.3277315  -1.5641516
O    2.8984286   2.4987742   2.2386324
H    3.4169733   1.6972616   2.1712521
H    3.4471714   3.0977389   2.7445709
O    3.8483449   0.0004050   1.6024217
H    3.9905977   0.0370255   0.6567609
H    4.5900543  -0.5031509   1.9373094
O    4.6298632  -0.8233202  -4.7959784
H    5.1470268  -1.0709224  -5.5621940
H    3.7980989  -1.2828869  -4.9091947
O   -0.6725237   2.4854393   0.1704522
H   -0.5448826   2.2685549   1.0937724
H   -1.3650727   3.1459107   0.1726436
O    2.0774774   2.5927864  -0.5323049
H    2.4366987   2.8092996   0.3278889
H    1.1311909   2.6912227  -0.4288478
O    0.4029939  -1.6560587  -0.4204139
H    0.6570475  -1.4142961   0.4901866
H   -0.0349648  -0.9122934  -0.8755963
H    1.1705242  -1.9801215  -0.9284162
43
   Energy =     -840.5013389282  kJ/mol
O    1.5792644   3.3313439   1.8301692
H    0.7528258   3.7928733   1.9710277
H    2.1567106   3.6572157   2.5202524
O   -2.4607600   2.1264941   1.7327025
H   -3.1941873   1.6670591   1.3242233
H   -2.0847440   1.4877741   2.3380950
O   -0.9335735  -2.0096927  -0.4906035
H   -1.4059278  -2.0687333   0.3396055
H   -1.5523005  -1.5921712  -1.0895225
O   -2.9049932  -0.6048540  -1.9508318
H   -2.4298055   0.0887551  -2.4079471
H   -3.3481996  -1.0905385  -2.6461949
O    1.5365268   0.9703497  -2.2091670
H    0.6884052   1.0501639  -2.6452527
H    1.6894872   1.8322279  -1.8223590
O   -1.2269006   0.1177354   3.2528784
H   -1.6716815  -0.6712958   2.9439268
H   -1.2514288   0.0489486   4.2070890
O    1.7318142   3.5227094  -0.9509917
H    2.2292456   4.2386523  -1.3457561
H    1.9706488   3.5468561  -0.0245867
O    1.3035856   0.5238779   2.0055757
H    1.3586738   1.4761412   1.9280430
H    0.4864599   0.3685547   2.4788954
O   -4.1085106   0.0872961   0.4467435
H   -5.0616872   0.1407382   0.3800375
H   -3.8129821  -0.0596126  -0.4515504
O   -2.6177349  -1.7820250   1.8207080
H   -3.3193173  -1.2612064   1.4303475
H   -3.0550295  -2.5692845   2.1445091
O   -0.9325091   4.4236009   1.7565526
H   -1.2248914   5.2898748   2.0392774
H   -1.6767914   3.8490933   1.9349796
O   -1.3107770   1.3754824  -2.8588550
H   -1.2602330   1.8856509  -2.0507556
H   -1.5952454   2.0040597  -3.5220439
O   -0.7336672   2.2547531  -0.4667640
H   -0.2076860   3.0539432  -0.4446233
H   -1.3243718   2.3354655   0.2818379
O    1.2227567  -0.6420059  -0.2598320
H    0.4031518  -1.1626598  -0.3565421
H    1.3393251  -0.0226889  -1.0048448
H    1.2470796  -0.1749380   0.5965800
43
   Energy =     -840.4385937380  kJ/mol
O   -0.2148316   3.0121279   1.3629338
H    0.0402722   3.5783190   2.0910828
H   -0.9967637   3.4268721   0.9990371
O   -2.6126476   2.2153293  -1.8158173
H   -3.1265730   1.7122667  -2.4472126
H   -1.7092965   2.1310721  -2.1202987
O   -1.6035643  -2.4012770  -0.8892055
H   -2.5207353  -2.1607446  -0.7596184
H   -1.3329343  -1.9071870  -1.6628241
O   -0.8981063  -0.8779394  -3.0902955
H   -0.5674037   0.0015920  -2.9088801
H   -1.7490261  -0.7337709  -3.5038198
O    2.0302608  -0.7180750  -0.2566527
H    2.0195396  -1.0338284  -1.1599999
H    1.9822297   0.2345151  -0.3348598
O   -3.4430006   0.9838709   0.4907347
H   -3.9471459   1.6547588   0.9507328
H   -3.0718482   1.4387210  -0.2650487
O    1.6182077   2.1268651  -0.5150063
H    1.0699648   2.5202814   0.1635985
H    2.4142056   2.6581164  -0.5182822
O   -1.2069251   0.4161436   2.0695961
H   -0.7370516   1.2444047   1.9744452
H   -2.0318835   0.5534661   1.6043677
O   -3.6226696   0.0515521  -3.3396536
H   -4.2654513   0.0076170  -4.0472924
H   -4.0066876  -0.4685519  -2.6340522
O   -4.2144341  -1.2349914  -0.9217841
H   -4.1879156  -0.5181694  -0.2882905
H   -4.9930658  -1.7375483  -0.6829945
O   -2.6033728   3.9378479   0.2922686
H   -2.7169348   3.6809712  -0.6225917
H   -2.8801254   4.8535235   0.3205060
O    1.8264619  -1.5280945  -2.9057242
H    2.3105102  -2.2872737  -3.2300628
H    0.9367154  -1.6519785  -3.2356565
O   -0.0194608   1.7775039  -2.6857013
H    0.3382779   2.1643658  -3.4845832
H    0.6468349   1.9440659  -2.0192492
O   -0.0524092  -1.5477041   0.9193760
H   -0.6596035  -1.9402802   0.2641015
H    0.7820869  -1.2613446   0.5024825
H   -0.4777646  -0.8138673   1.4018093
43
   Energy =     -840.3909256459  kJ/mol
O    2.1095493   1.4375497  -4.9132779
H    2.7044704   2.0545731  -5.3389565
H    1.6094375   1.9725875  -4.2972634
O   -2.1407021   2.2247153  -3.9676183
H   -1.2743885   2.3084653  -3.5697013
H   -2.6929006   1.8746249  -3.2687872
O   -3.4169531  -1.5250722  -5.3479995
H   -3.9858543  -1.4179747  -4.5859412
H   -2.7941520  -2.2039478  -5.0889670
O   -4.7962940  -1.4617508  -2.8636295
H   -4.3165990  -2.1734033  -2.4401975
H   -5.7096748  -1.7470940  -2.8507381
O    0.9850965   0.4278904  -1.4250407
H    0.1915457  -0.1038792  -1.4829150
H    1.6482325  -0.0789338  -1.8932621
O    0.9638741  -2.4275939  -4.9721519
H    1.5415923  -3.0151821  -5.4588067
H    1.5354893  -2.0060015  -4.3307728
O    0.4892924   2.4695919  -3.0000098
H    0.6458019   3.3056230  -2.5613664
H    0.6676755   1.8099895  -2.3299685
O    0.3036609  -0.0728948  -6.4545559
H    0.9154529   0.5391551  -6.0459526
H    0.4958042  -0.9150896  -6.0426818
O   -2.8792177  -3.2598927  -1.9675734
H   -2.9356019  -4.0266338  -1.3976785
H   -2.4195344  -3.5730522  -2.7463376
O   -1.5873865  -3.4956238  -4.4171862
H   -1.5463891  -4.2820300  -4.9610021
H   -0.7026139  -3.1326666  -4.4531138
O    2.6571620  -0.8368184  -3.4405858
H    2.7028720  -0.0391022  -3.9672837
H    3.5707381  -1.0598790  -3.2631770
O   -1.3733023  -0.8278062  -2.0390044
H   -2.0730522  -0.1974345  -1.8692019
H   -1.7195066  -1.6617695  -1.7219886
O   -3.6218794   0.8927651  -1.9410892
H   -4.0505435   1.3524168  -1.2194115
H   -4.2470198   0.2157636  -2.1993910
O   -2.0939325   0.5841898  -5.8976587
H   -1.1778168   0.3496468  -6.1382978
H   -2.6226797  -0.2112075  -5.6977709
H   -2.1144391   1.2189302  -5.1568013
43
   Energy =     -840.2290283481  kJ/mol
O    1.2968614  -0.6709200   2.3339855
H    0.8794670  -1.4860800   2.0562314
H    1.5790667  -0.2560590   1.5190610
O    3.1226490   4.0301202   3.5463828
H    3.5522956   4.7333390   4.0329405
H    2.6756116   3.5131977   4.2163081
O    0.4537008  -1.2579989  -0.4634329
H   -0.1565908  -1.8896360  -0.8434723
H    1.1986820  -1.2528531  -1.0641224
O    1.8928097   2.0711993   5.0091633
H    2.4502955   1.3152561   4.8258307
H    1.7403245   2.0335529   5.9531879
O    3.4102622   0.0607205   3.9050733
H    3.8683421  -0.6180951   4.4002737
H    2.7482063  -0.4140704   3.4029709
O    2.7680246  -0.5444955  -1.9003566
H    2.6185476   0.2731908  -2.3745897
H    3.3632743  -1.0416683  -2.4610244
O    2.1371786   2.1149047  -2.3022916
H    2.7148637   2.5537412  -1.6781493
H    2.1117148   2.7007907  -3.0585590
O    4.4034529   2.1169425   1.9758147
H    4.0581263   2.7884783   2.5637266
H    4.5379376   1.3532123   2.5366011
O    2.4269493   0.8749533   0.4710302
H    2.8977002   0.3504894  -0.1764128
H    3.1154994   1.2989701   0.9828503
O    1.6664622   4.4929378   1.1684768
H    2.0782972   4.4773948   2.0321906
H    2.3578149   4.2149512   0.5679719
O   -0.3115253   1.4561626  -0.9374101
H    0.4748337   1.7193530  -1.4151354
H   -0.1529178   0.5430787  -0.6987208
O    3.8563950   3.5079128  -0.4342667
H    4.3243436   2.9833618   0.2151343
H    4.5084845   4.1308341  -0.7545784
O   -0.2782969   1.4145521   3.2395109
H    0.1345331   0.5944619   2.9695580
H    0.2976285   1.7600471   3.9212692
O   -0.3295216   2.8840618   1.1602326
H   -0.3338962   2.3331396   1.9656215
H    0.4252492   3.5025284   1.1578602
H   -0.3396226   2.3339471   0.3543434
43
   Energy =     -839.7456977798  kJ/mol
O    0.8286313   1.1064040   1.7923753
H    0.5450719   0.3538078   1.2736804
H    1.2255188   0.7230710   2.5742879
O    4.1932154  -1.3654784   2.4500287
H    3.6437837  -0.9565892   3.1184490
H    4.8386057  -1.8694787   2.9453127
O    0.6209190   0.2500377  -2.5768157
H   -0.2306305   0.4499895  -2.9650604
H    0.4117979  -0.1986544  -1.7577949
O    4.6142025   2.1120517   3.5700465
H    5.0462630   1.9854153   2.7255714
H    4.7406226   3.0398888   3.7674989
O    0.3139979  -0.9446071  -0.1224988
H   -0.3405848  -1.6288655   0.0159323
H    1.1537461  -1.3983296  -0.0531437
O    2.7764085  -0.7124539  -4.0366244
H    2.5032803  -1.0591131  -4.8857885
H    1.9577433  -0.4902222  -3.5936214
O    4.3499792   1.5518692  -3.5103049
H    3.9145129   0.8163470  -3.9406855
H    4.7142329   2.0687310  -4.2286532
O    5.8757987   0.2827861  -1.4051577
H    5.5558266  -0.5891402  -1.6358383
H    5.5449146   0.8514292  -2.1001483
O    4.4407019  -2.0936375  -2.2436640
H    3.8918823  -1.7807318  -2.9625092
H    4.8319983  -2.9017920  -2.5747602
O    2.8475366  -1.5925757   0.0165276
H    3.4089818  -1.9530057  -0.6695633
H    3.3127989  -1.7815098   0.8311969
O    2.2404084   2.4755987  -1.8947954
H    3.0054412   2.3087455  -2.4450099
H    1.6146384   1.7947092  -2.1410732
O    4.9255744   0.9593362   1.0285271
H    4.7519088   0.0936863   1.3977720
H    5.3504745   0.7815308   0.1896609
O    2.5780497   0.3268029   3.9013693
H    2.2729787   0.2274266   4.8029830
H    3.1931123   1.0591842   3.9355288
O    2.7596523   2.2157163   0.5751177
H    3.5788183   1.7055584   0.7196568
H    2.5700037   2.3197096  -0.3764097
H    2.0045575   1.8145790   1.0453372
43
   Energy =     -839.4814713452  kJ/mol
O    0.1217788   2.0212906   3.9134107
H   -0.6790078   1.5014257   3.8475885
H   -0.1637435   2.8557614   4.2848764
O    1.9743129  -2.5127699   2.4427414
H    1.1065459  -2.6360846   2.0585211
H    1.8494142  -2.6811539   3.3764964
O   -2.7579426  -3.6624477   0.4691472
H   -3.1590499  -2.8646593   0.1249119
H   -3.0697154  -4.3571485  -0.1105421
O    1.1960081   1.5014078   1.3080916
H    0.7787451   1.9141568   2.0639892
H    0.4803306   1.0620294   0.8491760
O   -0.0716768  -2.7594024   0.4721410
H    0.4359905  -3.1216516  -0.2537383
H   -0.8791646  -3.2729707   0.4800278
O   -3.4299158  -3.4242679   3.1662725
H   -3.2570835  -3.7236695   2.2738942
H   -3.9178283  -4.1418492   3.5698437
O    2.2953758   0.4901702   4.9811894
H    1.5138363   1.0314005   4.8711120
H    1.9637991  -0.3469237   5.3055069
O   -1.6802266   0.0870692   3.2199203
H   -1.4686551   0.0286712   2.2884277
H   -2.6342680   0.0199957   3.2539403
O   -0.7658917  -2.4581183   3.9144978
H   -1.5547198  -2.9986564   3.8768154
H   -1.0769113  -1.5680158   3.7506820
O   -4.3283656  -0.8539799   2.6711425
H   -4.2017631  -1.7515444   2.9780644
H   -5.1711425  -0.5907822   3.0403380
O    1.5192214  -2.2230584   5.2861001
H    0.5936433  -2.4150832   5.1368254
H    1.7555721  -2.7563051   6.0448079
O   -0.9857297  -0.1541834   0.5854789
H   -0.6227073  -1.0311530   0.4630444
H   -1.8040440  -0.1618251   0.0893392
O   -3.6667982  -1.1002740  -0.0169609
H   -4.3170581  -0.8351579  -0.6671353
H   -4.0733906  -0.8978517   0.8253924
O    2.7678535  -0.0911773   2.5591803
H    2.5027758  -1.0230778   2.4430728
H    2.2224170   0.5035452   2.0105549
H    2.7419734   0.1703177   3.4989335
43
   Energy =     -839.0544873644  kJ/mol
O    0.2779818   0.2789146  -1.7865916
H   -0.2916542   0.5082482  -2.5206026
H   -0.2153777  -0.3783569  -1.2962430
O    4.0562750   0.9634927  -0.1567041
H    4.8185981   1.4678706  -0.4401078
H    3.3306185   1.5865454  -0.1895563
O   -0.8324974  -0.4986125   2.4083552
H   -1.6061239   0.0272568   2.6103817
H   -0.0954332   0.0958866   2.5467691
O    3.7546449  -0.2067487   2.3818693
H    4.4552673  -0.0390953   3.0118470
H    4.0684440   0.1810716   1.5651828
O    1.5607539   2.1348891  -0.1520829
H    1.3059624   3.0410060  -0.3249546
H    1.0100894   1.6150086  -0.7371848
O   -0.9591807  -3.1039917   3.4950387
H   -1.4675126  -3.4259550   2.7508684
H   -0.8679757  -2.1648862   3.3349953
O    0.4291691  -5.3399287   0.8403575
H    0.6465378  -6.2300193   0.5640592
H    0.8255429  -5.2542344   1.7071883
O   -1.8684259  -3.9273009   0.8653261
H   -2.6865501  -4.3617634   0.6249797
H   -1.2010819  -4.6078072   0.7792197
O    1.2454912   1.1453812   2.5397335
H    1.3190946   1.5724313   1.6864680
H    2.0873495   0.7070199   2.6620656
O    3.1187495  -2.9036972   1.7566716
H    2.5738602  -3.3296250   2.4181339
H    3.3225691  -2.0462273   2.1295712
O   -0.5364444  -1.6955789  -0.0072339
H   -1.1343977  -2.4414238   0.0376942
H   -0.6386605  -1.2549626   0.8361287
O    1.3564738  -4.3813885   3.2705966
H    1.6016834  -4.8512418   4.0674412
H    0.5495205  -3.9217789   3.5017601
O    2.9250349  -0.9406986  -1.9241514
H    2.1562631  -0.4231420  -2.1628484
H    3.4619340  -0.3456565  -1.4011644
O    1.8354373  -2.6618559  -0.3920723
H    2.2992038  -2.0593504  -1.0037041
H    2.3343050  -2.7766943   0.4386676
H    0.9240145  -2.3591130  -0.2193270
43
   Energy =     -838.9645176112  kJ/mol
O    3.3650677   1.1055838  -4.9060476
H    3.5755125   1.2422109  -5.8295720
H    3.7321976   1.8690178  -4.4608113
O    1.2942696   3.5098008  -3.0668081
H    1.1470676   4.2690408  -2.5031261
H    2.2104884   3.2757968  -2.9197142
O   -1.3205493   2.2126365  -0.1177851
H   -0.7911649   1.8004618   0.5646483
H   -1.2870225   3.1474481   0.0843398
O   -0.8647577   4.8989832   0.7123543
H   -0.3570802   4.7223299   1.5041297
H   -1.6174872   5.4048664   1.0178568
O    4.9352528   0.6965368  -1.2995663
H    4.6746942   0.0012649  -1.9033522
H    5.8583858   0.5223167  -1.1170174
O    2.5969126   1.2327321   0.2035359
H    2.6547058   2.1828934   0.1050237
H    3.4954863   0.9244264   0.0879320
O    4.0716781   2.8732418  -2.8548562
H    4.4362957   2.2469415  -2.2298335
H    4.6553668   3.6299588  -2.8044762
O    1.2877283  -0.3076377  -1.6899681
H    1.9387036  -0.6235876  -2.3162732
H    1.7933183   0.1944895  -1.0511423
O    0.9145810   3.9440752   2.5692699
H    1.0483240   4.1823140   3.4864429
H    0.7671910   2.9986399   2.5859858
O    0.5004541   1.3048644   1.9057323
H    0.2711010   0.5520984   2.4503346
H    1.3071291   1.0432638   1.4622327
O    3.6436619  -0.8863943  -3.1376254
H    3.8472602  -1.7671913  -3.4516249
H    3.6182579  -0.3493367  -3.9293166
O    1.0390887   5.5711071  -1.1821173
H    1.1072957   6.4953476  -1.4208194
H    0.2812595   5.5291385  -0.5992068
O    2.7886982   3.9260152   0.3570586
H    2.3467323   4.5413846  -0.2276105
H    2.3807931   4.0708449   1.2105743
O   -0.2250451   1.5995674  -2.3454706
H    0.2999868   0.7880922  -2.2111754
H   -0.7126069   1.8443144  -1.5364168
H    0.3337525   2.3355452  -2.6589473
43
   Energy =     -838.9371209243  kJ/mol
O   -3.8531974  -2.2245621  -0.9202807
H   -2.9714778  -2.1455004  -1.2838342
H   -4.4331667  -2.1393330  -1.6767349
O   -0.4151541  -2.7199141   3.1729767
H    0.1113817  -1.9536087   2.9462886
H    0.0701855  -3.4604679   2.8098282
O    0.9625928  -4.8150956   1.8777341
H    1.8178316  -4.5395059   1.5483888
H    1.1482073  -5.5887810   2.4095323
O   -3.5574802  -0.5453401   1.4236876
H   -2.7327370  -0.1211435   1.1876641
H   -3.8881443  -0.9022737   0.5996057
O   -0.9996747   0.0099507   0.5668953
H   -0.3301214  -0.0072625   1.2504546
H   -0.7096195   0.6943152  -0.0359019
O    1.2025172  -0.9835031  -2.1306965
H    0.4058617  -1.4847836  -1.9577544
H    1.5250720  -1.3256199  -2.9642227
O   -3.4098231  -4.4331604   0.8331476
H   -2.5635301  -4.7275298   0.4970136
H   -3.7583060  -3.8679978   0.1439436
O   -1.0696425  -2.1100774  -1.1344155
H   -1.0269137  -1.5101053  -0.3900641
H   -0.8890874  -2.9715909  -0.7588552
O    3.1602078  -3.8804620   0.6194241
H    4.0728543  -4.1000129   0.8057709
H    3.1666933  -2.9353943   0.4689045
O    0.3975751   1.5613246  -1.2126838
H    0.6898840   0.8871319  -1.8257670
H    0.1579007   2.3029706  -1.7679933
O   -0.8049762  -4.7541120  -0.2004714
H   -0.6233414  -5.4212964  -0.8620794
H   -0.1543083  -4.9110837   0.4835187
O    1.1112211  -0.4956180   2.2895212
H    1.5067176   0.1073200   2.9187266
H    1.7945022  -0.6423800   1.6357329
O    2.7911754  -1.1176569   0.1389633
H    3.5353732  -0.5355764  -0.0133622
H    2.2741702  -1.0613738  -0.6643979
O   -2.9257514  -2.6885682   2.6183355
H   -3.1547121  -3.4221952   2.0170418
H   -1.9737188  -2.6895867   2.8323883
H   -3.2056824  -1.8288447   2.2513209
43
   Energy =     -838.7443540930  kJ/mol
O   -2.1740141  -2.4690968  -2.0705414
H   -2.4653752  -2.9985019  -1.3284564
H   -2.8198811  -2.6402781  -2.7556721
O   -1.2217702  -2.0787309   2.1665462
H   -1.7346992  -2.6534821   1.5987292
H   -0.3432138  -2.4581555   2.1613651
O    1.2261543  -3.4611402   1.9682759
H    1.6006145  -3.7265053   2.8080451
H    1.9461294  -3.0271782   1.5109313
O   -1.6409148   0.2216383  -1.2350398
H   -2.0514783  -0.5995939  -1.5049780
H   -0.7270434   0.1330829  -1.5049437
O    1.0082971  -0.3671359  -1.2046044
H    0.9702970  -1.3206877  -1.2763414
H    1.7152151  -0.1099948  -1.7962096
O    3.2860239  -2.8346289  -2.2545239
H    3.7767153  -3.5203807  -2.7070917
H    2.3676133  -3.0595766  -2.4020764
O   -2.4224894  -3.8992843   0.3107080
H   -3.1731945  -4.4063562   0.6192064
H   -1.7027555  -4.5293778   0.2821335
O    0.6061277  -3.1050049  -1.8634963
H    0.4643806  -3.8038625  -1.2252511
H   -0.2596934  -2.9421587  -2.2372426
O    3.2726621  -2.4132410   0.6394346
H    3.3546613  -2.6699918  -0.2788282
H    3.3831955  -1.4626626   0.6335781
O    3.5303478  -0.0923225  -2.4659894
H    3.8895207   0.3207684  -3.2509748
H    3.6438798  -1.0307512  -2.6153659
O    0.0636585  -5.0237458   0.1375847
H    0.3459743  -5.9359526   0.0741202
H    0.5539423  -4.6719670   0.8803664
O    1.2563857   1.2170327   1.6120947
H    1.8949129   0.9152963   0.9662700
H    1.3642772   2.1677618   1.6301219
O    3.6337924   0.3946292   0.2729169
H    4.4410441   0.7715552   0.6223776
H    3.7610848   0.3921996  -0.6755777
O   -1.1255918   0.2886021   1.2446709
H   -1.3829781   0.2982936   0.3034780
H   -1.1893688  -0.6096926   1.6204165
H   -0.2338660   0.6637548   1.3722297
43
   Energy =     -838.6043499212  kJ/mol
O    2.5085920  -0.0193126  -3.8469927
H    3.3967149   0.0206755  -3.4927472
H    2.1886583   0.8811108  -3.7947299
O   -0.9590263   1.5038947  -5.4243079
H   -0.2921208   1.7599758  -4.7875107
H   -1.7650509   1.4349097  -4.9130185
O   -2.4520913  -2.2814961  -6.0964055
H   -2.0945451  -2.7481020  -5.3412295
H   -3.2395513  -1.8522846  -5.7624362
O   -4.4963870  -1.1946906  -4.3857890
H   -4.3330171  -1.7241835  -3.6055334
H   -5.4246764  -1.3282107  -4.5763211
O    0.2706751   1.5965258  -1.0138923
H   -0.5275830   1.0745648  -0.9352032
H    0.3197466   2.0852214  -0.1925398
O    0.4828472  -1.5701565  -2.6424545
H    1.1534123  -0.9786093  -2.9834321
H   -0.1399880  -0.9957867  -2.1974525
O    1.0087764   2.2562880  -3.5391529
H    1.2651733   3.1720527  -3.6463296
H    0.7290616   2.1906977  -2.6262954
O    1.6446944  -1.7634296  -5.8795832
H    2.0859465  -1.1300808  -5.3138826
H    1.5457273  -2.5438270  -5.3345724
O   -3.4094346  -2.4813432  -2.2061790
H   -2.7141739  -2.9877405  -2.6257332
H   -3.8475003  -3.1070485  -1.6296007
O   -1.3360472  -3.2665344  -3.7813177
H   -0.8538831  -4.0859222  -3.8907370
H   -0.6689225  -2.6268923  -3.5330160
O    1.4293282  -3.8646808  -3.8729475
H    1.4730371  -3.3685209  -3.0557779
H    2.1045232  -4.5367597  -3.7819919
O   -1.7592780  -0.1349979  -1.6676829
H   -2.2489325   0.3305743  -2.3454234
H   -2.3199649  -0.8736111  -1.4311832
O   -3.1903829   1.1242997  -3.7395700
H   -3.7978247   0.4454468  -4.0328692
H   -3.7464826   1.8816710  -3.5579300
O   -0.5464983  -0.6999699  -6.6403098
H   -1.2991652  -1.3046305  -6.4986635
H   -0.6868624   0.1529440  -6.1875168
H    0.2951727  -1.1117085  -6.3678269
43
   Energy =     -838.5013857558  kJ/mol
O   -0.6597623   2.9581794  -0.3852714
H   -0.9197021   2.8015976   0.5223435
H   -0.6294209   2.0868571  -0.7798953
O    1.1865038   1.1272306   2.9892605
H    0.3743586   1.6332007   3.0055585
H    1.2562398   0.7570064   3.8689889
O    2.0129863   1.0031021  -3.4364780
H    1.6637016   1.0135580  -4.3274001
H    1.2670900   0.7582204  -2.8891911
O    1.0615885   4.7952592   3.0471166
H    1.9304961   4.4772283   2.8027661
H    1.1136310   5.7444233   2.9365254
O    0.0401086   0.4775923  -1.6109350
H   -0.5485623  -0.2672191  -1.7316575
H    0.5894533   0.2311355  -0.8670730
O    4.4978603  -0.0447776  -2.7354145
H    3.6234453   0.1621691  -3.0646907
H    4.8395538  -0.6918747  -3.3521496
O    5.5382335   2.3461746  -1.8695564
H    5.3863143   1.4927607  -2.2750888
H    6.2913789   2.7042528  -2.3390277
O    5.3601661   1.9142248   0.8931940
H    6.1796322   2.0351201   1.3724756
H    5.5637205   2.1843027  -0.0020572
O    4.2028216  -0.6304693   0.0897138
H    4.7419028   0.0709690   0.4547164
H    4.3855013  -0.6095125  -0.8494562
O    1.7311170   0.4487597   0.3492875
H    1.4712277   0.3491592   1.2649231
H    2.5585460  -0.0272951   0.2815797
O    2.9777974   3.4366076  -2.4034943
H    2.6056608   2.6678498  -2.8352084
H    3.8904249   3.2007075  -2.2382267
O    2.9416669   3.0162315   1.8625069
H    2.5025201   2.2428523   2.2158991
H    3.8111905   2.7048606   1.6118518
O   -0.8353852   2.9201259   2.4622458
H   -0.3426791   3.7103884   2.6826481
H   -1.6715365   3.0243454   2.9159425
O    1.7100950   3.8389237  -0.2461315
H    2.1760857   3.4587293   0.5223023
H    2.2026609   3.6804208  -1.0734411
H    0.7959066   3.5033345  -0.3079785
43
   Energy =     -838.4715058603  kJ/mol
O   -2.3300122  -0.2069314   1.9497711
H   -3.2674183  -0.3366310   2.0922461
H   -2.2378734   0.7339052   1.8008140
O   -5.7763366  -0.0236864  -0.4626817
H   -5.7682316  -0.4020996   0.4162887
H   -6.7047340   0.0605668  -0.6790862
O    0.3111498   2.2785896  -0.8088362
H    0.0981040   2.5674819  -1.6959686
H    1.1750095   2.6522806  -0.6357672
O   -5.0015494  -1.2171326   1.8783170
H   -4.8437902  -2.0919231   1.5237681
H   -5.5069953  -1.3693280   2.6765727
O   -1.7937732   2.4727849   1.0714214
H   -1.0115830   2.5152756   0.5216721
H   -1.7540336   3.2649731   1.6068744
O   -0.3705064   2.5792181  -3.4988753
H   -0.1768449   1.7175096  -3.8673925
H    0.0491292   3.1962483  -4.0980673
O   -0.2369263  -0.1387247  -4.0742216
H    0.2825698  -0.6169840  -4.7201652
H   -1.1397405  -0.4042349  -4.2482390
O   -2.9420165  -0.5372088  -4.1715292
H   -3.4001134  -0.7791415  -4.9761826
H   -3.1429883   0.3906197  -4.0507159
O   -3.2291386   1.9954742  -3.5594325
H   -2.3768315   2.4182092  -3.6629644
H   -3.3586150   1.9452408  -2.6125620
O   -3.4531641   1.3999831  -0.9006693
H   -3.1038892   1.9643427  -0.2112082
H   -4.3507771   1.2133644  -0.6262326
O    0.2584560  -0.5077555  -1.3312482
H    0.3620227   0.4099900  -1.0805125
H    0.1485002  -0.4858872  -2.2816600
O   -3.8669361  -1.6360078  -1.7555857
H   -3.6137348  -1.3580647  -2.6356357
H   -4.5383490  -1.0080976  -1.4895315
O   -4.5821190  -3.4327969   0.3341575
H   -4.3437318  -3.1866382  -0.5593908
H   -4.1251679  -4.2599874   0.4851639
O   -1.8146045  -1.4333037  -0.2079409
H   -2.0072314  -0.9566063   0.6214203
H   -2.5852348  -1.4289950  -0.8065192
H   -1.0218018  -1.0728648  -0.6480925
43
   Energy =     -838.4269107516  kJ/mol
O    3.1979924  -2.0539858   1.4366220
H    2.7467565  -2.1172779   2.2781870
H    3.8156293  -2.7849883   1.4399645
O   -0.7448445   1.7995186  -0.9454761
H   -0.1752885   2.5466705  -0.7632085
H   -1.0710617   1.5313648  -0.0866821
O   -1.5755115   0.9518425   1.6291481
H   -2.4939922   1.1694594   1.7869051
H   -1.0909516   1.4854835   2.2586559
O    3.1303552   1.4606171  -1.5326883
H    3.5899910   1.1285837  -0.7617538
H    2.7696116   2.3017977  -1.2531698
O    4.2561863   0.5430950   0.7857290
H    4.1069063   1.0829792   1.5616747
H    3.9666761  -0.3320316   1.0430003
O    1.8761099   0.7697107   4.6173971
H    1.7482163  -0.1413645   4.3538889
H    1.8574131   0.7477024   5.5739624
O    1.0133736  -1.9483517  -0.3674291
H    1.8368974  -2.0487517   0.1096241
H    0.3476798  -1.8739511   0.3160675
O    1.4136611  -1.7933184   3.6104844
H    0.5985097  -1.7624599   3.1100575
H    1.2812892  -2.5006755   4.2413368
O   -0.1339624   2.3726390   3.3354186
H    0.4296791   3.0263787   2.9221585
H    0.4639037   1.8320957   3.8513840
O    3.7234065   2.2017181   3.1101123
H    3.2310411   1.6843609   3.7471123
H    4.5488564   2.4025172   3.5507522
O   -0.7077723  -1.6057378   1.8832906
H   -1.4532965  -2.2043749   1.9242612
H   -1.1016705  -0.7347995   1.8367942
O    1.4336414   3.6173599  -0.5984474
H    1.6241438   3.8692631   0.3049378
H    1.4310572   4.4430235  -1.0823112
O    1.8753707   4.0252139   2.1428647
H    2.6365138   3.5425249   2.4646161
H    1.9832339   4.9074721   2.4976001
O    0.9997504   0.1551032  -1.8284238
H    1.0110268  -0.6578474  -1.2888222
H    0.2671663   0.7441850  -1.5667202
H    1.8579057   0.6180101  -1.7900548
43
   Energy =     -837.9102015708  kJ/mol
O   -1.0431515  -0.1561011   1.4000290
H   -1.9792742  -0.2505873   1.2251064
H   -0.6616481  -0.9880492   1.1204421
O    2.1908405   1.8519182   2.3427125
H    1.5381863   1.5025123   2.9491853
H    2.2932304   2.7674831   2.6017655
O    0.7207599  -1.9909440   0.7816076
H    1.2691749  -2.0727000   1.5616128
H    0.7691817  -2.8502284   0.3631139
O    4.1134063  -0.1348648   2.3542156
H    3.6270440   0.6891864   2.3697898
H    4.9545596   0.0752859   2.7593687
O    0.3380906   0.3377515   3.7075061
H   -0.3293803   0.1893469   3.0379467
H   -0.1568480   0.5775630   4.4906903
O    2.6863768  -4.6145267   2.6658118
H    1.8798070  -5.0988567   2.4905378
H    2.3937919  -3.8034068   3.0809380
O    1.1837662  -4.3568020  -0.6537536
H    2.1240433  -4.4104233  -0.4838862
H    0.8153155  -5.1183646  -0.2064084
O    0.5855483  -6.3115561   1.4432436
H    0.9452937  -7.1974670   1.4032888
H   -0.3053221  -6.4289741   1.7725066
O    2.0973207  -1.8992043   3.1916857
H    1.4930840  -1.3112372   3.6445035
H    2.8847047  -1.3733683   3.0524943
O    4.0799526  -1.3485670  -0.2143229
H    3.9901539  -2.2766826   0.0010577
H    4.1642564  -0.9125898   0.6334200
O    0.5121748  -2.3243559  -2.3874004
H    0.6869976  -3.1697676  -1.9744024
H    0.5877863  -2.4955934  -3.3259162
O    3.7683529  -4.0915249   0.2823829
H    3.5435339  -4.3090800   1.1868040
H    4.5665814  -4.5894912   0.1071343
O    0.8201040   1.3364810  -0.1317705
H    1.3525485   1.6310498   0.6068656
H    0.0554736   0.9264627   0.2720569
O    2.0691975  -0.4415047  -1.4779622
H    1.4781415  -1.1514139  -1.7923941
H    1.5806576   0.2197421  -0.9523512
H    2.8242872  -0.8044622  -0.9776752
43
   Energy =     -837.5841374123  kJ/mol
O   -3.6189882   0.6450673  -3.2660073
H   -4.1513655   0.5792164  -4.0585283
H   -3.9489050  -0.0500014  -2.6968977
O   -3.5491266   0.4503160   2.3215055
H   -3.2108725  -0.4231619   2.1253632
H   -2.7879625   1.0252504   2.2444936
O   -2.7164894  -2.2338124   1.6474669
H   -2.2674031  -2.7462836   2.3194387
H   -2.0669603  -2.1275281   0.9527246
O   -4.4845808   2.5282318  -1.2660909
H   -4.2086163   1.9816057  -2.0015463
H   -3.6922839   2.9973665  -1.0052663
O   -2.0587158   3.6862497  -0.4116909
H   -2.0328711   4.6421087  -0.3727433
H   -1.8967569   3.4049637   0.4885861
O   -0.9332786  -0.0050623  -3.0255710
H   -0.4828741  -0.2718872  -3.8266900
H   -1.8236264   0.2023623  -3.3086031
O   -6.9122597  -0.8257306   0.1169221
H   -7.7306664  -0.8779138   0.6102159
H   -6.4503747  -1.6358155   0.3320407
O   -3.9938090  -0.7646017  -1.0743856
H   -4.3739872  -1.6197505  -0.8742950
H   -3.0987362  -0.8156778  -0.7395914
O   -1.2793117  -1.1175054  -0.3847858
H   -0.7079381  -0.4636061   0.0174569
H   -1.0450857  -1.1026100  -1.3125614
O    0.1184004   2.2006737  -1.5790583
H   -0.2389855   1.5647487  -2.1985145
H   -0.6071829   2.7998809  -1.4049011
O   -5.0925911  -2.9491127   0.3392841
H   -5.2585083  -3.8825267   0.2086659
H   -4.3524260  -2.9194675   0.9451951
O   -1.4771636   2.3254595   1.9739785
H   -0.6864523   1.8698593   1.6857853
H   -1.2226720   2.7545315   2.7906685
O    0.3801194   0.8831453   0.6585376
H    1.2791054   0.6804097   0.9165564
H    0.4706262   1.3921061  -0.1468310
O   -5.3844976   1.1967325   0.7136289
H   -5.9544174   0.4474508   0.4568140
H   -4.6717268   0.9100686   1.3152660
H   -5.0246766   1.6533567  -0.0700859
43
   Energy =     -837.0543487301  kJ/mol
O   -1.8011883   3.7155543  -2.1988538
H   -1.9758042   2.7788424  -2.1097956
H   -1.8125945   3.8730753  -3.1427332
O   -1.7334566   2.6548089   3.1088020
H   -2.4526253   2.0467220   2.9388664
H   -0.9520822   2.1026374   3.1290954
O   -3.7926262   0.8563820   2.5282134
H   -4.3506388   0.6249610   3.2704515
H   -3.3735696   0.0334075   2.2773033
O    0.2979212   3.9061906  -0.3390094
H   -0.2393371   3.8355735  -1.1278174
H    0.6128462   3.0161073  -0.1827237
O    1.6493116   1.5104859   0.5423628
H    2.5431128   1.8477196   0.4854056
H    1.4536330   1.5064334   1.4791363
O   -1.5152231  -1.3930292  -0.9028343
H   -0.5682676  -1.3947435  -0.7645465
H   -1.6670525  -2.0976739  -1.5323380
O   -3.6224066   4.5348241  -0.1320217
H   -4.1161547   3.7293928   0.0207679
H   -3.2109571   4.4056217  -0.9863444
O   -2.2659884   1.3566296  -1.0814207
H   -2.0739698   0.4272154  -1.2045847
H   -3.1598242   1.3737673  -0.7399312
O   -2.5195303  -1.3713707   1.7877813
H   -2.3459475  -1.4367474   0.8489276
H   -1.6612983  -1.4752493   2.1982668
O    1.1519355  -1.1582016   0.0010853
H    1.4043074  -0.2360322   0.0430767
H    1.8915285  -1.5901679  -0.4258321
O   -4.7022563   1.9445139   0.1897493
H   -4.5755700   1.5657681   1.0594352
H   -5.6136362   1.7486931  -0.0267969
O    0.7203978   1.1631090   3.1242363
H    0.6014819   0.2140306   3.1552281
H    1.1987386   1.3713139   3.9265405
O    0.2604302  -1.5049462   2.6068179
H    0.6857507  -1.6043046   1.7553007
H    0.5512091  -2.2650112   3.1104053
O   -1.5484359   4.4744005   1.3292289
H   -2.3770078   4.5678700   0.8223584
H   -1.6250346   3.7780856   2.0085402
H   -0.7883309   4.3120367   0.7392595
43
   Energy =     -836.4441928858  kJ/mol
O    3.4530836   3.0601298  -4.3005646
H    3.4847754   2.1138925  -4.1609870
H    4.0514393   3.2150634  -5.0311926
O   -0.3970358   2.9738002  -0.6425607
H   -1.0677014   2.3464806  -0.3732485
H    0.3931636   2.4461151  -0.7565104
O   -3.1920650   3.0017553  -3.7050377
H   -3.6659233   2.5023100  -3.0403092
H   -2.9105773   2.3459012  -4.3425887
O   -4.3931793   1.1682544  -1.8875781
H   -5.3337530   1.2483705  -1.7302451
H   -4.3043249   0.3714183  -2.4100800
O    2.1344390   1.6708415  -1.0120316
H    2.4482464   1.3144208  -0.1811643
H    2.5924157   2.5062039  -1.1030165
O    0.1346932   0.6310356  -4.1467113
H    1.0192307   0.2702171  -4.2037604
H   -0.1998432   0.3146678  -3.3077548
O    3.0853726   4.0599695  -1.7489404
H    3.6720904   4.6895389  -1.3303047
H    3.4534504   3.9335886  -2.6232389
O    0.6197964   3.3114639  -4.5826512
H    1.5605048   3.4712351  -4.5092196
H    0.5219481   2.3740740  -4.4165874
O   -3.4994093  -0.8739672  -3.4866816
H   -3.1917218  -0.4487723  -4.2869246
H   -3.9342054  -1.6706307  -3.7902122
O   -2.3025704   0.7980587  -5.3184162
H   -2.3928363   0.8507082  -6.2696950
H   -1.3641044   0.6802808  -5.1726042
O    2.9003808   0.4864439  -3.4214156
H    3.5108152  -0.2455279  -3.3351698
H    2.6848612   0.7265685  -2.5204479
O   -1.0174904  -0.5658142  -2.0234042
H   -1.8031455  -0.9281294  -2.4324580
H   -1.3401676  -0.1092772  -1.2466774
O   -2.3232515   1.0186950  -0.0505085
H   -2.5578987   0.8067812   0.8527547
H   -3.1625118   1.1128723  -0.5006464
O   -1.0412906   4.0789612  -2.8416879
H   -0.7928084   3.6875751  -1.9830499
H   -0.3471878   3.9332110  -3.5118847
H   -1.9052247   3.7437503  -3.1473629
43
   Energy =     -836.2731469702  kJ/mol
O    2.2787360  -3.5064787   3.6577261
H    2.7880166  -4.3100782   3.7612264
H    2.6221237  -3.1059537   2.8592802
O   -0.7529343   0.9827095   3.2395301
H   -1.2698142   0.8674259   2.4424128
H    0.0667464   1.3749695   2.9393519
O    1.5798124   1.9895747   2.2610537
H    1.7311442   1.8364691   1.3285792
H    2.3082784   1.5487279   2.6979091
O   -0.5470116  -3.2023095   3.2013467
H   -0.5011460  -2.9025718   2.2936547
H    0.3138873  -3.5839536   3.3717932
O   -0.0549878  -1.7804354   0.8537802
H   -0.6938744  -1.0682694   0.8760259
H   -0.0025517  -2.0269821  -0.0694296
O    3.0276647  -0.9174366  -1.1561462
H    2.8723552   0.0197562  -1.0403882
H    3.8258645  -0.9652273  -1.6819260
O    2.0342391  -1.2275140   5.4296516
H    2.5491042  -0.5964932   4.9270803
H    2.2783499  -2.0790336   5.0674701
O    2.6208419  -1.6894269   1.5833794
H    1.6852306  -1.5617627   1.4278652
H    3.0201030  -1.6178717   0.7165913
O    2.0270564   1.5998033  -0.6268150
H    2.3984411   2.4353024  -0.9094206
H    1.1662917   1.5665630  -1.0437448
O    0.4823989  -1.6512715  -1.9479132
H    1.4310994  -1.5508364  -1.8722069
H    0.3640033  -2.2882708  -2.6522324
O    3.4283629   0.1848049   3.4299919
H    4.3748663   0.3053037   3.5039015
H    3.3232214  -0.4741387   2.7439964
O   -1.8745706   0.3274643   0.6638249
H   -1.5919380   0.7359841  -0.1541492
H   -2.8181807   0.2075446   0.5586086
O   -0.4644935   0.9371841  -1.7069498
H   -0.2568698   0.0505572  -2.0012906
H   -0.8274087   1.3680149  -2.4805961
O   -0.3866324  -1.0943679   4.6464096
H   -0.5507589  -1.9074698   4.1324900
H    0.5055470  -1.0987845   5.0416084
H   -0.5297383  -0.2965877   4.1030376
43
   Energy =     -835.8358511125  kJ/mol
O    2.7474563   0.4502127  -1.0861437
H    3.6143043   0.3482932  -0.6936666
H    2.2343423   0.9063719  -0.4194473
O   -2.1679332   3.0303316  -2.4333299
H   -2.6554651   2.9979414  -1.6104601
H   -2.7380951   3.5133969  -3.0311715
O   -2.9496396  -1.8895956  -2.7524713
H   -3.5130124  -1.3282830  -2.2201268
H   -3.5556679  -2.4670830  -3.2162485
O    2.1059989   2.0587201  -3.3955184
H    2.5487485   1.6615809  -2.6457821
H    1.5450687   2.7332931  -3.0132097
O    0.3967440   3.7187548  -1.8849934
H    0.5618119   4.6597413  -1.8288839
H   -0.5211093   3.6513909  -2.1474027
O   -1.2311295  -0.1307432   0.2503799
H   -0.4677032   0.3575481  -0.0571964
H   -1.0407246  -1.0409947   0.0244608
O    1.4413335  -1.7096499  -2.4520112
H    0.7077483  -2.0887490  -1.9682883
H    1.8975526  -1.1667660  -1.8093663
O    0.7134510   1.8433790   0.1162179
H    0.5926272   2.5868854  -0.4740796
H    0.3540265   2.1398172   0.9521542
O   -3.4413554   0.2788357  -1.3389053
H   -4.0199930   0.9451650  -0.9687227
H   -2.7131781   0.2229896  -0.7204473
O   -1.6039193   1.9398402   1.9599369
H   -1.6050598   1.0059178   1.7510373
H   -1.7867654   1.9759671   2.8986133
O   -0.8598761  -2.5822828  -1.0767480
H   -1.6071210  -2.5300583  -1.6723561
H   -0.8797406  -3.4797212  -0.7449935
O   -1.7832460   0.5335627  -3.8630276
H   -2.2370007  -0.2660315  -3.5973076
H   -2.0332029   1.1814195  -3.2045032
O   -3.4543969   2.8396278   0.0368156
H   -4.0268612   3.5272276   0.3764366
H   -2.8640672   2.6386174   0.7627336
O    0.6968349   0.0638484  -4.1206689
H    0.9739956  -0.6843772  -3.5589519
H   -0.2538044   0.2554565  -4.0122399
H    1.2399941   0.8561536  -3.9491573
43
   Energy =     -833.3929151962  kJ/mol
O   -6.1917516   1.4109889  -1.0531765
H   -6.5590269   1.1172678  -1.8866560
H   -5.4032649   0.8809397  -0.9383384
O   -3.0555841   1.6428031   3.1411453
H   -2.7885850   0.7505791   2.9209202
H   -2.2796249   2.1752720   2.9673191
O   -1.8788545  -0.9324453   2.7554704
H   -1.9895704  -1.4062499   3.5795471
H   -0.9378252  -0.7681988   2.6976933
O   -4.6200827   3.6820785  -0.2568850
H   -5.1950535   3.1471470  -0.8037929
H   -3.7353396   3.4277830  -0.5184473
O   -2.0738423   2.5220931  -0.2725282
H   -1.7167036   2.8579184   0.5493748
H   -1.3039348   2.2972005  -0.7945599
O    0.2351670  -1.1825958  -0.5819428
H    0.6725720  -1.8767766  -1.0745289
H   -0.6513074  -1.5129398  -0.4374187
O   -7.0326538   1.0031230   1.5660954
H   -7.9255010   1.2511757   1.8051458
H   -7.0227277   1.0348722   0.6096726
O   -3.9288468   0.4515678  -0.0610812
H   -3.5094090  -0.4086191  -0.0597333
H   -3.2029176   1.0723901  -0.1198836
O    0.6950162  -0.5358990   2.1887879
H    1.0120663   0.3655093   2.1359333
H    0.7542280  -0.8640583   1.2917613
O    0.4861601   1.5268213  -1.1053276
H    0.3981958   0.5741042  -1.0842675
H    0.9025896   1.7107809  -1.9471094
O   -2.3065434  -1.8902654   0.2572515
H   -2.6625662  -2.7738142   0.1653794
H   -2.2347152  -1.7575894   1.2022854
O   -0.9718653   3.3159520   2.1808319
H   -0.0567918   3.0489304   2.0960317
H   -0.9300914   4.2241057   2.4797686
O    1.4122180   2.1449181   1.4379510
H    2.3081793   2.4653101   1.5401942
H    1.3010275   2.0406707   0.4931651
O   -5.1130983   2.6603055   2.0308302
H   -5.8645995   2.0449383   1.9372640
H   -4.3285085   2.2088967   2.3952948
H   -4.9076857   3.1003123   1.1844347
43
   Energy =     -832.0991291451  kJ/mol
O    1.9126021  -0.0977788   2.3632309
H    2.3775173  -0.7713116   1.8671879
H    2.5501678   0.2084515   3.0078890
O   -1.4255006  -1.9389079  -1.4199170
H   -0.6775796  -1.9559067  -2.0167222
H   -1.5670956  -2.8561397  -1.1864903
O    0.7812173  -2.1677646  -3.1839608
H    1.2547754  -2.9980707  -3.1372077
H    0.5751023  -2.0610498  -4.1123895
O   -0.5480509  -1.4743506   2.6997801
H    0.2811860  -1.0270621   2.8675611
H   -0.2979998  -2.3760971   2.4993334
O    0.2999271  -3.8404890   1.3983062
H    0.7544745  -4.6621858   1.5828391
H   -0.4113264  -4.0871863   0.8074507
O    3.7067575  -4.5456801  -0.3944228
H    3.3707437  -4.5303183  -1.2903637
H    4.6522445  -4.6546332  -0.4945969
O    0.6448324   1.3297747   0.1445427
H    1.1667756   1.1996008   0.9360484
H    1.1590809   0.9217013  -0.5517875
O    2.3883793  -2.1839872   0.6088124
H    3.0675546  -2.8199379   0.3848953
H    1.6121355  -2.7146295   0.7869012
O    2.1743773  -4.6490932  -2.7601159
H    2.5666512  -5.0150946  -3.5525902
H    1.5450832  -5.3116879  -2.4758477
O    1.8756295  -6.2046653   0.8501292
H    2.6715702  -5.7635813   0.5538613
H    2.1887206  -6.9104189   1.4155822
O    2.1434304  -0.2848469  -1.4524368
H    1.7531410  -0.7052130  -2.2184771
H    2.2405254  -0.9914750  -0.8143924
O   -1.5734780  -4.6507852  -0.5215741
H   -2.4313587  -5.0314485  -0.3345249
H   -1.0962478  -5.3456824  -0.9745868
O    0.4205155  -6.3981441  -1.4703705
H    0.2456678  -7.2778682  -1.8040845
H    0.8968050  -6.5419097  -0.6528554
O   -1.2395004  -0.2767314   0.5453216
H   -0.5687054   0.4093980   0.3679910
H   -1.3052939  -0.9081298  -0.1957539
H   -1.0625821  -0.7361370   1.3878369
43
   Energy =     -831.8940273036  kJ/mol
O    3.6325236   0.4192092  -2.3841199
H    4.5327737   0.6054818  -2.6500214
H    3.6943752   0.2211939  -1.4498739
O    3.0925984   2.8902644   0.6606175
H    3.3298484   1.9709000   0.7803371
H    2.5510084   3.0993340   1.4214207
O    0.0652988   4.9647139  -1.3639202
H   -0.7365341   4.5990077  -1.7369808
H   -0.1605843   5.1604458  -0.4547903
O   -0.8250447   4.9088861   1.3373778
H   -1.3271063   5.6283669   1.7196509
H   -1.4736186   4.2247740   1.1724725
O    0.9280081  -0.6520811   0.7866022
H    0.4745857  -0.1017056   1.4248390
H    0.6206049  -1.5389459   0.9732175
O   -1.9538012   3.1944788  -2.2092498
H   -2.7368887   3.3922587  -2.7225805
H   -1.4075367   2.6723207  -2.7964443
O    3.5175578   0.1207845   0.4571192
H    4.1681703  -0.3755432   0.9533181
H    2.6822724  -0.2908217   0.6778677
O   -0.2195506   2.2619988  -4.1539253
H    0.3691666   1.5110269  -4.2267573
H    0.0762936   2.8657378  -4.8349735
O   -2.1587465   2.6529715   0.5149602
H   -3.0662808   2.4001066   0.6831630
H   -2.0778560   2.6365167  -0.4384743
O    0.1625362   0.8475715  -1.4447250
H    0.4087655   0.3549101  -2.2273534
H    0.3669299   0.2602549  -0.7173092
O    1.3228858  -0.0608763  -3.7643435
H    2.2237712   0.0008349  -3.4474073
H    1.3043294  -0.8674677  -4.2790446
O    1.1850304   3.5008841   2.6636581
H    0.5615518   4.1480946   2.3346530
H    1.4483348   3.8354420   3.5207422
O   -0.3662402   1.1559557   2.1984973
H    0.1806503   1.8735083   2.5176843
H   -0.9790933   1.5724476   1.5928598
O    1.6287981   2.9541027  -1.4043977
H    1.0604123   3.7472697  -1.4074273
H    2.2200884   2.9446381  -0.6282071
H    1.0976368   2.1371264  -1.4554179
43
   Energy =     -831.8258767989  kJ/mol
O   -3.1666957  -2.5709096   4.2733060
H   -3.0421637  -3.1785180   3.5445021
H   -3.5957931  -3.0933682   4.9506269
O   -0.9470763   1.9383911   0.5193812
H   -1.6043096   1.6365365   1.1461024
H   -0.8405894   2.8695048   0.7131314
O    0.0825257  -2.5097718   2.0164591
H    0.0989097  -1.7178833   1.4793414
H    0.0179058  -2.1885273   2.9156129
O   -3.2501943  -1.5670499   0.3559693
H   -3.0987853  -2.3957180   0.8101011
H   -2.9957956  -0.8963245   0.9894201
O   -1.0247461  -0.9790348   4.1345235
H   -0.6633511  -0.5898323   4.9306179
H   -1.7219576  -1.5564587   4.4448927
O    1.8911548  -3.5189525   0.2524604
H    2.2735432  -4.3907151   0.3507472
H    1.4366911  -3.3616168   1.0798416
O    0.1072043  -3.0262236  -1.9863077
H    0.6831835  -2.3935964  -2.4151225
H    0.5691682  -3.2652819  -1.1830072
O    3.0556853  -1.1142619  -0.4900410
H    3.9697128  -0.9324532  -0.2724388
H    2.9210602  -2.0226841  -0.2207895
O    0.4882589  -0.4191834   0.3668927
H    1.4342586  -0.3708145   0.2305241
H    0.2266638   0.4818234   0.5555880
O   -0.9508609   0.8741113  -2.1784267
H   -0.9834862   1.3304153  -1.3378474
H   -0.0339215   0.6185733  -2.2772893
O   -2.3460708  -3.7424433   1.8703228
H   -1.4255649  -3.4818688   1.8453991
H   -2.3464473  -4.6510588   1.5698748
O    1.4863197  -0.6431790  -2.7681206
H    2.1960173  -0.6856059  -2.1275110
H    1.9262369  -0.4872851  -3.6035973
O   -2.5203120   0.4339946   2.2412659
H   -3.3360851   0.6839162   2.6747456
H   -1.9872597   0.0490732   2.9366377
O   -1.9251267  -1.4494401  -1.8104934
H   -1.6161595  -0.5412281  -1.9890315
H   -1.1861996  -2.0863258  -1.8339252
H   -2.4094782  -1.4993322  -0.9648575
43
   Energy =     -830.6451468372  kJ/mol
O    0.3287177  -0.8065224  -2.1817040
H   -0.5351621  -0.4772287  -1.9344620
H    0.2249338  -1.0955679  -3.0880885
O   -0.9582170   3.0589674   1.6763479
H   -1.5827906   2.3759806   1.9198391
H   -0.1446825   2.8067798   2.1127128
O   -2.9124877   0.9890440   2.2350645
H   -3.3348042   0.9920779   3.0938374
H   -2.4098356   0.1748621   2.2177469
O    1.2732088   1.9494998  -1.7691194
H    1.9229942   1.8401003  -1.0751007
H    1.0236391   1.0567722  -2.0070346
O    2.9333705   1.5371296   0.3567067
H    2.5645246   1.9394131   1.1428186
H    3.0222500   0.6108729   0.5803139
O    0.7956897  -2.4189520  -0.0177499
H    0.7626677  -3.3523092  -0.2265681
H    0.6731027  -1.9802948  -0.8594171
O   -2.9441032   2.9482895  -2.0453145
H   -3.5383392   2.5052528  -1.4399606
H   -3.4043247   3.7512860  -2.2887153
O   -1.5317975   0.4197100  -0.7798989
H   -2.4885302   0.4408044  -0.7716037
H   -1.2898071   0.1602553   0.1089066
O   -0.8846090  -0.7916873   1.7119522
H   -0.5954460  -1.5672485   1.2315973
H   -0.1542077  -0.5840407   2.2944023
O    2.9106195  -1.2336385   1.2837439
H    2.3107999  -1.7618789   0.7574077
H    3.7424013  -1.7053697   1.2455340
O   -4.2016968   1.1715163  -0.2556465
H   -4.0193801   1.1772821   0.6838101
H   -5.0805109   0.7994782  -0.3272334
O    1.5335681   2.3571717   2.7591173
H    1.9225778   2.9683403   3.3844137
H    1.5552182   1.5109480   3.2055342
O    1.3903180  -0.3361327   3.3375199
H    1.4520874  -0.7909349   4.1772763
H    2.0638307  -0.7440549   2.7936161
O   -0.6460480   3.3121407  -0.8552059
H   -0.7505779   3.1978954   0.1082291
H    0.0657228   2.7433168  -1.2045016
H   -1.4873434   3.1555383  -1.3241231
43
   Energy =     -830.6178156629  kJ/mol
O    2.8201638  -1.3541758   1.7086829
H    3.6221417  -1.8685648   1.6187568
H    2.9276377  -0.6320517   1.0899443
O   -1.3854743   2.0768739  -1.5175135
H   -0.5290163   1.7563941  -1.7996902
H   -2.0051476   1.4246904  -1.8438768
O    1.1331631   0.9122082  -2.0487395
H    0.8551810  -0.0032503  -2.0713889
H    1.5290915   1.0640347  -2.9066676
O   -0.8924260  -0.6589483   3.1885082
H   -1.6447843  -0.9122024   3.7229898
H   -0.1667666  -0.5976565   3.8094052
O   -3.1058531  -0.4153304   1.0828084
H   -2.7572651  -1.3063548   1.0624819
H   -3.5053672  -0.2942800   0.2216542
O    0.1422360  -2.0863838   1.0556797
H   -0.2085678  -1.5482105   1.7650157
H    1.0758540  -2.1627064   1.2515970
O    0.7362073   1.8303001   2.0517315
H    0.9113263   1.2496320   2.7920079
H    1.4341126   1.6381623   1.4257422
O    1.6782162  -0.1276374   3.9298445
H    2.2106083   0.0934116   4.6937471
H    2.2693577  -0.6184147   3.3592827
O    0.2741573  -1.5420091  -1.6908946
H   -0.5595843  -1.8362001  -2.0571975
H    0.1704681  -1.6452134  -0.7451416
O   -2.2461738  -3.1389712   0.4834401
H   -2.6162245  -3.9029517   0.9253082
H   -1.3202207  -3.1471538   0.7250912
O    2.7010594   0.9842322   0.2026217
H    2.2565502   0.9770763  -0.6448520
H    3.4480336   1.5690897   0.0768339
O   -3.4489810   0.0872114  -1.7273772
H   -4.2554502   0.3209294  -2.1865444
H   -3.2185704  -0.7756640  -2.0711916
O   -2.3988321  -2.4415775  -2.1782520
H   -2.4664499  -2.8955861  -1.3385168
H   -2.6244124  -3.1059628  -2.8290646
O   -1.5885849   1.7265556   0.9829603
H   -2.0761342   0.8932829   1.1248682
H   -0.7114729   1.7012103   1.4098301
H   -1.5145585   1.9366059   0.0329158
43
   Energy =     -829.3334271033  kJ/mol
O   -0.4409733   0.9438066  -3.5888640
H   -0.1602466   1.4579003  -2.8320606
H   -0.8079231   1.5881522  -4.1938582
O   -0.1938397  -4.4975536  -0.3849859
H    0.0160441  -4.8364973  -1.2549958
H   -0.9415680  -5.0210925  -0.0974782
O    0.8470302  -4.8639260  -3.0396317
H    1.3234562  -5.6574503  -3.2829189
H    1.5233313  -4.2658233  -2.7222341
O    1.1260082  -0.3693770   0.0413588
H    0.9566376   0.4949131  -0.3330308
H    2.0169849  -0.5808727  -0.2366365
O    3.1846417   2.6251708  -2.1825421
H    3.5149277   1.9247777  -2.7448695
H    3.4779404   3.4315539  -2.6063031
O    1.6053530  -0.8564664  -4.1688360
H    1.1955747  -1.5353909  -4.7045547
H    0.9220988  -0.1962424  -4.0542967
O   -1.6786894  -1.5125769  -2.9278806
H   -1.4257062  -0.6199644  -3.1626009
H   -1.2597893  -2.0625562  -3.5896183
O    0.6691572   2.0726876  -1.3625801
H    1.5351345   2.3950132  -1.6116598
H    0.2920928   2.7787208  -0.8379938
O    1.9576163  -2.6926093  -2.0641919
H    1.8663962  -1.9805279  -2.6970191
H    2.7299570  -2.4588913  -1.5496854
O    3.9876192   0.2529774  -3.4498337
H    4.7382476   0.1764983  -4.0385265
H    3.2694336  -0.1693839  -3.9206539
O   -0.1746489  -3.0010122  -4.8120527
H   -0.6046022  -3.3408835  -5.5965773
H    0.1226218  -3.7811931  -4.3442930
O   -2.3425650  -6.1336278   0.3754733
H   -3.2209318  -5.7943260   0.5463458
H   -2.1830213  -6.7549846   1.0856231
O    3.7829840  -0.9204144  -0.8947584
H    4.0665075  -0.4527085  -1.6800716
H    4.5041292  -0.8088989  -0.2755934
O   -0.7313046  -2.0221337  -0.6123536
H    0.0300821  -1.4472447  -0.4074669
H   -1.0918762  -1.8304855  -1.4986068
H   -0.4981937  -2.9652470  -0.5207991
