46
   Energy =    -893.5076314      kJ/mol
O    1.9725149   4.1971871  -4.6579049
H    1.9685059   4.7420584  -3.8711709
H    1.0516932   3.9820640  -4.8050805
O    5.2733128   2.6004078  -2.6279245
H    5.1009610   3.2678375  -1.9640844
H    5.3901571   1.7916235  -2.1298616
O   -0.9656279   4.6016776  -2.0075965
H   -1.5657701   5.2164114  -1.5859533
H   -0.1042489   5.0092932  -1.9196931
O    2.6614280  -1.1218597  -1.3057737
H    2.5065867  -2.0636490  -1.2357134
H    2.1057069  -0.7366298  -0.6285565
O    5.2909243   0.1459166  -1.0354887
H    6.0293410  -0.4590696  -0.9677864
H    4.5368974  -0.4154473  -1.2148355
O    4.5890475   4.4793483  -0.4331344
H    4.3141777   3.7708046   0.1484699
H    5.2608328   4.9483417   0.0614370
O    2.1889213   2.6839620  -1.7410276
H    2.6782252   2.3968961  -0.9702966
H    1.3095415   2.3289677  -1.6124920
O    1.0961233   0.3686590   0.6550260
H    0.6135211   0.0644578   1.4234061
H    0.4398014   0.8166346   0.1217242
O    3.6841697   1.9337952   0.6992461
H    2.9194204   1.4278257   0.9731157
H    4.2739838   1.2865567   0.3131724
O    2.1592733   0.1424773  -3.8960719
H    1.2137304   0.2713153  -3.9681878
H    2.2798478  -0.2752702  -3.0435462
O    1.8203292   5.5251715  -2.0060689
H    2.1448454   4.6646924  -1.7412743
H    2.4618879   6.1419235  -1.6541162
O   -0.6880567   0.7120450  -4.0810478
H   -0.8181914   1.5837183  -4.4540114
H   -1.2880161   0.1498593  -4.5707896
O   -0.9368523   3.5408823  -4.7215499
H   -1.0996615   3.9733226  -3.8834927
H   -1.5191734   3.9851056  -5.3375199
O   -0.5616208   1.7324154  -1.2961863
H   -0.8471999   2.6391303  -1.4064770
H   -0.7245758   1.3247527  -2.1465439
O    3.4452843   2.2307222  -4.2737363
H    2.9323290   1.4230198  -4.0822179
H    2.8608794   3.0048237  -4.3806170
H    4.1235825   2.3902281  -3.5906147
46
   Energy =    -893.0541205      kJ/mol
O   -0.2241054   2.0619244  -1.5364492
H    0.1345801   2.8690632  -1.1680432
H   -1.0785899   1.9658067  -1.1163672
O    3.7128062   1.1013940  -0.7197177
H    3.7234985   2.0229055  -0.4617381
H    4.1282461   0.6432729   0.0106151
O   -1.3941086   4.0394778   1.5760160
H   -0.6192562   4.2334102   1.0489057
H   -1.7041465   4.8957005   1.8703123
O    2.3966088  -1.1370618   3.1904288
H    2.1718935  -0.4046993   3.7640136
H    2.3879610  -1.9025774   3.7646783
O    4.7298760  -0.2189111   1.6758217
H    4.0348164  -0.6973988   2.1272562
H    5.4830355  -0.8087424   1.7022994
O    3.6676735   3.9080616   0.3336439
H    3.7890927   3.5824086   1.2253046
H    4.3962060   4.5137165   0.1984632
O    1.3028755   1.9322480   1.2716805
H    2.1204276   2.0294823   1.7595384
H    0.6308612   1.8383020   1.9465302
O    1.7660875   1.2940322   4.6892869
H    0.8867059   1.5076494   4.3779880
H    1.7287212   1.4432283   5.6338480
O    3.8303789   2.3729041   2.7895962
H    3.3191501   2.1581830   3.5695906
H    4.2668505   1.5538365   2.5562035
O    0.6105148  -1.2549443   0.8623751
H    1.1594027  -1.1958159   1.6440894
H   -0.2628822  -1.0051169   1.1633985
O    0.8005793   4.5559055  -0.3396710
H    1.6736997   4.2818950  -0.0596171
H    0.9579566   5.2981301  -0.9229258
O   -2.0302393  -0.3440662   1.7119946
H   -2.7460043  -0.9664820   1.8389999
H   -2.3753026   0.2937422   1.0875084
O   -2.7421678   1.9493404   0.0655784
H   -3.5829059   2.1973279  -0.3184956
H   -2.4690054   2.7202811   0.5624527
O   -0.7755119   1.7694960   3.3941782
H   -1.2741749   1.0624640   2.9851646
H   -1.0936023   2.5649319   2.9676206
O    1.3830157   0.2445367  -0.9720377
H    1.0902063  -0.3038000  -0.2198575
H    0.7493290   0.9638591  -1.1542521
H    2.2829556   0.5930040  -0.8275926
46
   Energy =    -892.2912466      kJ/mol
O   -1.3474293  -0.4517984  -1.1460336
H   -1.7764818   0.4036286  -1.1491830
H   -2.0541872  -1.0737166  -0.9740967
O    1.0564100   1.8183470   1.3556040
H    1.2055973   1.8415601   2.3006202
H    0.4317181   2.5251444   1.1942081
O   -5.2251393  -0.0810076   0.5888044
H   -6.1781677   0.0045106   0.5722309
H   -5.0155540  -0.2487622   1.5073814
O   -0.2593493  -0.5975425   5.1633998
H   -0.0679824  -1.1090885   5.9492437
H   -1.1098225  -0.1959113   5.3401455
O    1.2398342   1.7660110   4.2624889
H    2.0309589   1.9556502   4.7664829
H    0.9188975   0.9393514   4.6223289
O   -0.9881902   3.8984793   1.0023384
H   -1.5929057   3.4679135   0.3983653
H   -0.8051667   4.7450282   0.5952651
O   -2.0372226   0.7020143   1.8389664
H   -2.7100382   0.1811121   2.2769520
H   -1.7976743   1.3714366   2.4795456
O   -2.8260462   0.7996383   5.3135318
H   -2.5120472   1.5890185   4.8729245
H   -3.3074866   1.1250655   6.0739024
O   -1.4423248   2.8584876   3.7780782
H   -1.3874465   3.4388914   3.0191506
H   -0.5311053   2.6745822   4.0054748
O   -0.1649246  -1.9452124   2.5709728
H   -0.2204331  -1.5228922   3.4279535
H   -1.0003768  -2.4018611   2.4743153
O   -2.8156223   2.1323423  -0.5233079
H   -3.7493321   2.1735047  -0.7290818
H   -2.7709886   1.6253371   0.2871271
O   -2.7543648  -3.2179937   2.1934421
H   -3.0106226  -3.0305523   1.2906415
H   -2.8603482  -4.1650797   2.2808887
O   -3.5882738  -2.2429501  -0.4423684
H   -4.2384239  -1.5876959  -0.1897855
H   -4.0104002  -2.7424103  -1.1410816
O   -4.1689021  -0.8237930   3.1885286
H   -3.8510922  -0.4809575   4.0235807
H   -3.7573282  -1.6842445   3.1105457
O    0.3589873  -0.4564402   0.6587560
H    0.1091782  -1.0165682   1.4177274
H   -0.3431305  -0.4437567  -0.0187802
H    0.5908985   0.4468520   0.9459251
46
   Energy =    -890.6920352      kJ/mol
O    1.2698356  -1.3674095   1.2193551
H    1.4667334  -1.3344594   0.2834081
H    0.3142864  -1.3980065   1.2622604
O    3.6926993   1.9760218   1.0003770
H    3.6714846   1.7016451   0.0837971
H    3.4401207   2.8988686   0.9801513
O   -1.0869174   0.1010980  -1.4607532
H   -1.6082705   0.6446715  -2.0511514
H   -0.6398819   0.7267674  -0.8910618
O    0.4549134   4.7186084   2.7129986
H   -0.3442608   4.5171850   2.2265826
H    0.2124304   5.4506820   3.2796745
O    2.6835363   4.7162015   0.8156895
H    1.9916269   4.8002644   1.4714685
H    3.2424601   5.4799101   0.9578323
O    3.3724462   1.2112575  -1.8089498
H    2.8501527   0.4099765  -1.8407235
H    4.1275999   1.0273523  -2.3673162
O    0.4630402   1.7005351   0.4323207
H   -0.1861893   2.2646923   0.8519383
H    0.9135099   2.2736567  -0.1877277
O   -1.7397385   3.6059798   1.2746501
H   -1.8864463   3.5769222   0.3294074
H   -2.1934892   2.8336119   1.6114131
O    1.5166299   3.5206103  -1.6350627
H    2.1834431   2.8880224  -1.9016033
H    1.9576623   4.0779820  -0.9942207
O    0.4813017   1.8872591   3.6754197
H   -0.4074569   1.6186031   3.4435075
H    0.5055199   2.8248602   3.4852383
O    1.5831823  -1.1068320  -1.7422868
H    1.6317994  -1.8679265  -2.3204068
H    0.6885188  -0.7834826  -1.8465636
O   -2.1841812   1.0780457   2.7193284
H   -2.8631272   0.8858146   3.3658041
H   -2.0793431   0.2612154   2.2318365
O   -1.7102336  -1.2821753   1.0505199
H   -2.2521020  -2.0685028   0.9879177
H   -1.6897511  -0.9337260   0.1594449
O   -1.4486010   3.4159140  -1.6837633
H   -0.5056554   3.5466333  -1.7818307
H   -1.8417012   4.0393750  -2.2941892
O    2.2033475   0.5890359   2.4305575
H    1.8135038  -0.1556268   1.9348912
H    2.7553716   1.1491357   1.8528523
H    1.5151202   1.1141595   2.8808619
46
   Energy =    -890.5679311      kJ/mol
O   -1.6387932  -1.3865741  -3.8886475
H   -1.7448850  -1.6855510  -4.7915365
H   -1.2272301  -0.5262352  -3.9679198
O   -0.5149509   1.2825322   1.4617432
H   -0.1530468   0.4912575   1.8601916
H   -1.4375284   1.2784436   1.7160760
O    2.1296674  -1.9150176  -0.1433776
H    1.5010429  -2.3081632  -0.7484554
H    2.9347796  -2.4150955  -0.2759210
O    1.0856569   3.1638025   0.0425777
H    0.5471255   2.6753007   0.6648327
H    1.6317261   3.7280641   0.5896322
O   -3.9763564  -0.6941093  -2.0629665
H   -3.3518080  -1.0248232  -2.7082718
H   -3.7783247   0.2396723  -1.9945079
O   -1.5705298  -1.8957428   0.4896085
H   -1.0331038  -1.7887897   1.2742011
H   -2.4682281  -1.7650793   0.7944300
O    1.3164135   0.6078544  -1.3390675
H    1.4700816   1.3846897  -0.8016995
H    1.7893844  -0.0920297  -0.8892764
O   -0.3041388   1.2050601  -3.7921035
H   -0.5790829   2.0702908  -3.4893945
H    0.4642441   0.9981990  -3.2604575
O   -0.8453174   3.7116323  -2.0977830
H   -0.1442986   3.6873355  -1.4467580
H   -0.8567182   4.6182818  -2.4039004
O    0.6166321  -1.2750838   2.2651002
H    1.2250335  -1.5424567   1.5764705
H    1.0125765  -1.5992823   3.0737872
O   -2.7319291   1.8249618  -1.0791369
H   -2.9604825   1.9612670  -0.1598787
H   -2.2232826   2.5999044  -1.3170316
O   -0.0078868  -2.8779642  -1.8360928
H   -0.6685836  -2.8804339  -1.1437599
H   -0.4552288  -2.4997564  -2.5928591
O   -4.3598892  -1.1614982   0.7553517
H   -4.3370434  -1.0808442  -0.1979710
H   -5.1395493  -1.6873525   0.9327173
O   -3.3903333   1.3975946   1.7135969
H   -3.9545442   1.8153013   2.3640109
H   -3.8383801   0.5800572   1.4974071
O   -1.0919668  -0.0735912  -1.1639948
H   -1.6922000   0.6911195  -1.0795948
H   -0.1574126   0.2070749  -1.1594623
H   -1.2657205  -0.7387800  -0.4715216
46
   Energy =    -890.3028150      kJ/mol
O   -1.4026314  -0.3356836  -1.1652606
H   -1.8463144   0.5100928  -1.1047718
H   -2.0917924  -0.9798544  -1.0041631
O    1.1089977   1.7929172   1.3433280
H    1.2319393   1.7979616   2.2923860
H    0.4984889   2.5108713   1.1769783
O   -5.1778872  -0.0922071   0.7825782
H   -6.0997157  -0.1577083   0.5339959
H   -4.7453634  -0.7849013   0.2836300
O   -0.4657139  -0.5763762   5.0467913
H   -0.3199620  -1.1061527   5.8303374
H   -1.3102761  -0.1524218   5.1978823
O    1.2127753   1.7000480   4.2570214
H    0.8245491   0.8927130   4.5936843
H    1.9999941   1.8262690   4.7863664
O   -0.9022805   3.9031886   0.9784404
H   -1.5542775   3.4805746   0.4197377
H   -0.7233923   4.7389554   0.5479244
O   -1.9643568   0.6509430   1.8964350
H   -2.5807525   0.0797528   2.3543097
H   -1.7502888   1.3321544   2.5335984
O   -2.9822060   0.9787582   5.2307069
H   -2.5978124   1.7506912   4.8157222
H   -3.4181950   1.3187377   6.0118463
O   -1.4171002   2.9051978   3.7391342
H   -0.5167728   2.6979765   3.9887760
H   -1.3294548   3.4540865   2.9601023
O   -0.1274809  -1.9828696   2.4828591
H   -0.9380369  -2.4781674   2.3665396
H   -0.2445079  -1.5236361   3.3142799
O   -2.8779001   2.1821873  -0.3676746
H   -3.8201860   2.2531389  -0.5190498
H   -2.8016654   1.6458576   0.4212424
O   -2.7527705  -3.2741954   2.1433151
H   -2.9994036  -4.1154928   2.5270364
H   -3.2525614  -2.6278399   2.6415971
O   -3.5278398  -2.2230789  -0.4835545
H   -3.7393826  -2.9121016  -1.1131168
H   -3.2518264  -2.6935127   0.3028041
O   -4.0317861  -1.0202142   3.3277791
H   -4.6160407  -0.6359055   2.6744762
H   -3.9677188  -0.3550086   4.0127960
O    0.3591285  -0.4478893   0.5880238
H    0.6176319   0.4402761   0.8987067
H    0.1216555  -1.0294682   1.3347219
H   -0.3630599  -0.3983004  -0.0663236
46
   Energy =    -890.1962852      kJ/mol
O   -0.3550977   1.5789473  -1.2625985
H    0.2931770   2.2800475  -1.1989617
H   -1.0126465   1.8000419  -0.6033580
O    3.1336990  -0.6002781  -1.1626223
H    3.6149093  -1.0734460  -0.4840945
H    3.4242041   0.3072247  -1.0737590
O    0.2738231   3.6375021   1.7495498
H   -0.5909153   3.3487113   1.4585539
H    0.7027195   3.9498230   0.9530858
O    2.4293677  -2.2785513   2.9665048
H    2.5030602  -3.1398627   3.3770694
H    3.1702281  -2.2370127   2.3621443
O    4.6532282  -1.7179252   1.1443519
H    4.9698595  -0.8670972   1.4471515
H    5.4473911  -2.2335247   1.0053784
O    4.2146862   2.1566219  -0.6675413
H    5.0462823   2.4234956  -1.0587925
H    4.4376627   1.9234466   0.2334371
O    1.8280366   1.1536301   1.1406921
H    1.3007632   1.9342417   1.3094508
H    2.1743009   0.9083202   1.9984656
O    2.9634659   0.5065862   3.8086187
H    2.2035005   0.9657989   4.1655887
H    2.6938717  -0.4109511   3.7726258
O    5.1359759   1.0599198   1.9937353
H    5.8953728   1.4186160   2.4525431
H    4.4581914   0.9953444   2.6662600
O    0.0169183  -1.5688827   1.4808811
H    0.7855876  -1.8335448   1.9858094
H   -0.4272698  -0.9298907   2.0378707
O    1.6737290   3.6782233  -0.8846793
H    2.4981246   3.1981178  -0.8090353
H    1.8402051   4.3352618  -1.5602809
O   -1.4046186   0.3887372   3.1373798
H   -0.8076983   0.9609006   3.6192165
H   -2.0013930   0.0491619   3.8040132
O   -2.1611184   2.1953208   0.9416235
H   -2.0789743   1.5389637   1.6332151
H   -3.1039250   2.3339614   0.8536132
O    0.5791755   2.2297150   4.2762514
H    0.5499048   2.8220769   3.5251843
H    0.5065555   2.8046526   5.0378447
O    0.6805389  -0.6231792  -0.7267372
H    1.6477193  -0.6038039  -0.8546918
H    0.4469948  -0.9521669   0.1617502
H    0.2828463   0.2515346  -0.8967433
46
   Energy =    -889.4748048      kJ/mol
O   -2.6583516  -0.5412848  -1.8080575
H   -3.2557588   0.1784145  -2.0105141
H   -3.1477997  -1.0951944  -1.2002121
O   -0.5634151   2.8682031  -0.1953017
H   -1.3208363   3.4135023  -0.4069929
H   -0.4329099   2.9937580   0.7444087
O   -4.4167921  -0.8518146   2.6941404
H   -4.7057556  -0.0892458   3.1949798
H   -3.8110386  -1.3069435   3.2787528
O   -1.5634965   0.7328605   4.0241786
H   -2.4406943   1.1087659   4.0953855
H   -1.6413338  -0.1341265   4.4218295
O   -0.3677640   3.0614717   2.7217206
H   -0.5817616   2.2723890   3.2191186
H    0.3862677   3.4349371   3.1775835
O   -3.0012753   4.4031030  -0.7141461
H   -3.0414163   5.1696231  -1.2857114
H   -3.5088126   3.7345785  -1.1738548
O   -3.2343114   1.1165749   0.8449521
H   -3.5404832   0.4826086   1.4931780
H   -3.1598793   1.9382237   1.3299309
O   -4.3200010   1.8359355   4.0310418
H   -4.7975605   2.2025126   4.7749567
H   -4.1179393   2.5918440   3.4800203
O   -3.1734623   3.7503870   2.1862735
H   -2.2432751   3.7464236   2.4111899
H   -3.2114373   4.1787476   1.3313371
O   -0.4283143  -0.6568558   1.6692840
H   -0.7827993  -1.5451207   1.7035937
H   -0.8606928  -0.1983309   2.3894611
O   -4.4317058   1.9537195  -1.6329148
H   -5.3876338   1.9445910  -1.6772940
H   -4.2301252   1.6548501  -0.7464084
O   -1.6839007  -3.2948322   1.6971174
H   -2.4100265  -3.1144168   1.1004242
H   -1.2482075  -4.0589870   1.3201690
O   -4.0073200  -2.2561368   0.1899353
H   -4.3012365  -1.7861407   0.9700430
H   -4.7523539  -2.8050027  -0.0540359
O   -2.3121413  -2.1622940   4.3014130
H   -2.3723874  -2.7435952   5.0592457
H   -2.0456924  -2.7338663   3.5815787
O   -0.7287121   0.4153220  -0.5345027
H   -0.6374467  -0.0293774   0.3292674
H   -1.5196939   0.1023086  -1.0125780
H   -0.7358933   1.3859602  -0.4345247
46
   Energy =    -889.0042431      kJ/mol
O    1.8423703  -0.6332055   2.4838691
H    2.6193586  -0.4705527   3.0183637
H    1.5038974  -1.4700840   2.8015510
O   -1.6101095  -5.7787160   0.5944894
H   -1.8114912  -6.6453707   0.2420601
H   -2.1376334  -5.1777476   0.0687454
O    1.8460049  -0.5746997  -0.4843010
H    1.9551752  -0.6054229   0.4659564
H    1.4229255   0.2676023  -0.6497771
O   -2.7079992  -3.6357837  -0.8946786
H   -2.2558491  -3.2790985  -1.6590001
H   -3.3254832  -2.9503985  -0.6400970
O   -0.2820783   1.2664545   1.9229135
H   -0.7467445   1.5678963   2.7033424
H    0.3934080   0.6775607   2.2587314
O   -1.7269978  -0.3825850  -1.0778326
H   -1.1776850   0.3990810  -1.1335548
H   -1.4947166  -0.8943970  -1.8523939
O    0.4818970  -3.7673914   0.2888645
H   -0.1184252  -4.5066770   0.1944115
H    0.8744817  -3.6652616  -0.5779100
O    0.7338871  -3.2082432   3.1436418
H   -0.0758059  -3.5996246   3.4708560
H    0.8382945  -3.5729087   2.2650239
O   -1.9693802  -4.6611444   3.2866963
H   -1.8898999  -5.1697321   2.4799295
H   -2.3050902  -5.2843443   3.9307242
O   -1.1175359  -2.3887638  -3.0299296
H   -0.1840039  -2.5598293  -2.9070235
H   -1.2569080  -2.4855409  -3.9717687
O   -2.6039444  -1.9961004   2.4477782
H   -3.3679424  -1.9291308   1.8753505
H   -2.6030833  -2.9071917   2.7406319
O    1.6176611  -2.8183167  -2.2098658
H    1.8120701  -2.0350726  -1.6954875
H    2.4435142  -3.0308235  -2.6442144
O    0.1004093   1.8228703  -0.8409194
H    0.2461086   2.7324882  -1.1001844
H   -0.0318699   1.8618857   0.1060923
O   -4.2530306  -1.3315235   0.1269165
H   -3.6035905  -0.7449762  -0.2604349
H   -5.0932653  -0.9089352  -0.0499339
O   -0.7201781  -1.6440347   0.8679945
H   -1.0426762  -1.1530454   0.0888218
H   -1.4418473  -1.8172173   1.5015456
H   -0.2725743  -2.4705560   0.6058896
46
   Energy =    -888.9657613      kJ/mol
O    1.9923546  -2.5512005   0.0736843
H    1.0961897  -2.5513269   0.4094517
H    1.9190421  -2.1787016  -0.8047922
O    4.2066809   0.9851519   0.8016007
H    4.1063825   0.9748208  -0.1500740
H    3.7811094   1.7963305   1.0786014
O   -0.8176595  -0.2976752  -2.0329737
H   -0.9396263   0.6400499  -2.1801030
H   -1.5152212  -0.5372665  -1.4231745
O    0.1657630   2.4412811   2.7755344
H   -0.5073274   2.3768994   2.0982933
H   -0.2774544   2.8564411   3.5151640
O    2.6943724   3.3592878   1.5886918
H    1.9015348   3.0943145   2.0545770
H    3.0864945   4.0312464   2.1459737
O    3.6855884   0.9193124  -2.0747406
H    4.4042427   0.8573900  -2.7036706
H    3.1241856   0.1714042  -2.2779929
O    0.9474681   0.6139967   0.2487355
H    0.3855125   0.2268436  -0.4222113
H    1.3046769   1.4007664  -0.1626606
O   -2.0288542   2.2811094   0.7207014
H   -1.6549004   2.4849567  -0.1363027
H   -2.7383349   2.9141207   0.8292604
O    1.8811094   3.0867843  -1.2319807
H    2.5691999   2.5382270  -1.6081025
H    2.2457314   3.3929823  -0.4018332
O    1.0136866  -0.3511490   3.2646660
H    0.3851036  -0.9157881   2.8153138
H    0.7224368   0.5382734   3.0647847
O    1.8102313  -1.2971460  -2.5930514
H    0.9049598  -0.9913781  -2.5397528
H    1.8256734  -1.8674455  -3.3614076
O   -2.5754350  -0.6135027   0.3779594
H   -3.5169843  -0.7802021   0.4172975
H   -2.4874563   0.3153854   0.5907457
O   -0.5025511  -2.2494880   1.5790846
H   -0.8808026  -3.0303713   1.9828152
H   -1.2521542  -1.7848118   1.2075708
O   -0.8668974   2.6660792  -1.9484555
H    0.0506523   2.8892294  -1.7930280
H   -1.1430640   3.2600006  -2.6461951
O    2.9278304  -0.9374947   1.7447736
H    2.2075024  -0.6542092   2.3389642
H    2.5992348  -1.5409654   1.0519290
H    3.3897821  -0.1704621   1.3568982
46
   Energy =    -888.8053332      kJ/mol
O   -0.5526523  -3.8067620   1.2393198
H   -0.9203189  -4.0074450   0.3788555
H   -0.7394488  -4.5831739   1.7667123
O   -1.1057172  -0.7371637  -3.8129730
H   -1.2283259   0.1387606  -3.4474939
H   -0.2549104  -0.6977840  -4.2493541
O    3.4982343  -2.8198836  -1.3686616
H    3.0804378  -2.7285905  -0.5125291
H    4.1935826  -3.4623346  -1.2286662
O    1.5907492  -1.0372562  -4.7732092
H    1.9595664  -0.9947467  -5.6552625
H    2.2646552  -0.6528301  -4.2129248
O   -1.3881455  -1.0278238   1.8148038
H   -2.0104373  -0.8601619   1.1073480
H   -1.2060361  -1.9655288   1.7565221
O    1.0528633   0.7012403  -1.0791907
H    1.2461123   0.7332263  -0.1424500
H    1.8970542   0.5200873  -1.4919576
O    0.9223109  -3.0615518  -2.7258512
H    1.0681770  -2.5523883  -3.5229251
H    1.7906421  -3.1443740  -2.3321602
O   -1.4855912  -4.1628565  -1.4705991
H   -0.7066454  -4.1171230  -2.0246777
H   -2.1874471  -3.8049779  -2.0138969
O   -3.2945115  -2.5348895  -3.1752270
H   -3.9623345  -2.7108287  -3.8377291
H   -2.6300196  -2.0222113  -3.6350780
O    3.3726145  -0.1932444  -2.5776600
H    4.2244264   0.2392864  -2.6340945
H    3.5583920  -1.0350463  -2.1620791
O   -2.6341760  -0.8133219  -0.9055945
H   -3.0668632  -1.3273291  -1.5870853
H   -2.5346680   0.0577345  -1.2892744
O    2.0143453  -2.3950910   1.0005577
H    1.2167605  -2.9060814   1.1369339
H    1.8127116  -1.5340111   1.3662577
O    1.1191305   0.3688501   1.7572164
H    0.2414703   0.0057615   1.8743931
H    1.2919553   0.8447371   2.5693213
O   -1.5227636   1.6043483  -2.0988586
H   -1.7171029   2.5401318  -2.1477737
H   -0.6504969   1.5609036  -1.7075600
O   -0.1822178  -1.5007855  -1.0323873
H   -1.1409021  -1.3316406  -1.0994703
H    0.1216420  -2.1033265  -1.7372271
H    0.3257913  -0.6676549  -1.0347881
46
   Energy =    -888.8021627      kJ/mol
O   -2.2056429   2.6041774   0.6640683
H   -2.6881738   2.0123071   1.2408740
H   -2.1383078   3.4199350   1.1599079
O    1.7160118   3.6399900   0.1969609
H    2.5419181   3.2919436   0.5325108
H    1.4746095   4.3258691   0.8191715
O   -2.1729217   2.8609954   4.3519310
H   -2.7680285   2.2713981   3.8892493
H   -2.2464322   3.6920401   3.8830897
O    3.1021281   0.0428551   2.7355689
H    3.6268999  -0.7417140   2.8934207
H    2.8125727   0.3165224   3.6056925
O    4.0693192   2.4741252   1.4471965
H    3.8870722   1.5837326   1.7469270
H    4.9435055   2.4227882   1.0611730
O    0.9985348   5.5727931   2.3605049
H    1.3546271   6.4595705   2.4122280
H    1.5304999   5.0648770   2.9727838
O    0.2228946   2.0856567   2.8297736
H   -0.5171910   2.4817900   3.2893419
H    0.9827297   2.5901517   3.1195780
O    2.3119127   1.1355527   5.3557520
H    2.7968851   0.9478677   6.1591370
H    1.3941125   1.1454317   5.6266695
O    2.6054104   3.6087880   3.7470349
H    2.6505491   2.9534804   4.4430131
H    3.2320688   3.3048268   3.0907133
O    0.8467895  -0.3541037   0.8684566
H    0.1764540  -0.7279744   1.4400529
H    1.6022380  -0.2205654   1.4405723
O   -1.8691461   5.0033182   2.3264284
H   -0.9498311   5.2691650   2.3203628
H   -2.3520486   5.8062091   2.1314343
O   -0.9719483  -0.5473255   3.3109984
H   -0.5122319   0.2905790   3.2617226
H   -0.9487473  -0.7791400   4.2392090
O   -3.4719853   0.8396333   2.6144863
H   -4.2548000   0.3006300   2.5025583
H   -2.7738707   0.2123320   2.8015167
O   -0.5100361   1.1687652   6.0729603
H   -0.8335434   1.1839413   6.9734956
H   -1.0764121   1.7816611   5.6045289
O    0.0420311   1.8264872  -0.0447478
H    0.3313584   0.9901646   0.3663967
H   -0.8340150   2.1000357   0.2867640
H    0.7048061   2.5314611   0.0814539
46
   Energy =    -888.7157355      kJ/mol
O   -0.2880061   3.1757686  -0.7487464
H   -0.9400123   3.5437506  -0.1526521
H   -0.6327272   2.3128997  -0.9778225
O    1.9298774   4.1891406   2.5948639
H    2.3542003   3.6451820   3.2581213
H    1.0683373   4.3862376   2.9619506
O   -2.7852246   1.3344030   1.1604614
H   -2.8424437   2.2871129   1.2306118
H   -3.5113201   1.0108638   1.6933395
O    3.5441745  -0.1759944   3.2052918
H    4.2326810  -0.8137982   3.3924185
H    2.7416665  -0.6955467   3.1617314
O    3.0660322   2.3583600   4.5439201
H    3.7880166   2.5819965   5.1309265
H    3.3321751   1.5322897   4.1406495
O   -0.8055148   4.5264533   3.7431548
H   -0.6215955   3.7424309   4.2601981
H   -1.0091830   5.1993488   4.3924483
O    0.0342248   1.3921204   2.0438345
H   -0.8954705   1.3636945   1.8186459
H    0.0507018   1.6723411   2.9587422
O   -0.4822627  -0.6865354   5.1488178
H   -0.6642804  -1.3838905   5.7784340
H   -0.0755564  -1.1337242   4.4068856
O    0.1777486   2.1133889   4.9087307
H   -0.0620361   1.2206995   5.1566423
H    1.1330256   2.1290134   4.9639836
O    2.9011454   0.7777483   0.4485190
H    3.1708016   0.4622206   1.3108294
H    2.2980618   0.1082309   0.1262025
O   -2.2240431   4.1731309   1.2244436
H   -1.7773582   4.3674213   2.0482003
H   -2.7153551   4.9697045   1.0246081
O    0.9823235  -1.1853158  -0.5322666
H    0.2118598  -0.6858977  -0.8021157
H    1.2258728  -1.6884570  -1.3090445
O   -1.3801007   0.4387027  -1.1978928
H   -1.9830530   0.5787756  -0.4680439
H   -1.9475434   0.2437692  -1.9434537
O    0.9220212  -1.3446962   2.6119565
H    0.6177867  -0.4814362   2.3325380
H    0.8803315  -1.8811784   1.8205652
O    1.9118962   3.0385028   0.4011504
H    2.2656964   2.1303137   0.4480923
H    1.0311252   3.0546008  -0.0185743
H    1.8924352   3.4573750   1.2822594
46
   Energy =    -888.5265699      kJ/mol
O   -0.5135173   0.6499031  -1.6523955
H   -1.0349851   1.3100922  -1.1962454
H    0.3806585   0.9898179  -1.6248498
O    1.4609731  -2.5330198   0.2009803
H    1.4484210  -2.7562495   1.1314974
H    2.1760870  -1.9028334   0.1153737
O    0.7740532   3.0701033   0.9021554
H   -0.1648435   3.1916967   0.7623725
H    0.8721676   3.0354621   1.8534833
O   -1.2128103  -1.9874303   3.9057240
H   -1.2004916  -1.0508799   4.1021238
H   -1.7175373  -2.3754743   4.6202336
O    1.4165257  -2.9395205   3.1030457
H    1.6240930  -3.7759815   3.5190987
H    0.5393177  -2.7253730   3.4200603
O    3.5389205  -0.4721059   0.1317236
H    3.1799425   0.2668798  -0.3590779
H    4.3991953  -0.6240403  -0.2590377
O    0.0456592   0.1545200   1.5236083
H    0.1988265   1.0365201   1.1852787
H    0.8683049  -0.0847473   1.9500547
O   -1.3185334   0.9448928   4.3829758
H   -0.4775439   1.3345150   4.1446854
H   -1.5178861   1.3129779   5.2435704
O    2.6429574  -0.2496687   2.9396800
H    2.4265596  -1.1573288   3.1522275
H    3.1083466  -0.3033976   2.1051878
O   -2.4817881  -1.6848182   1.1960078
H   -2.7951998  -0.7938450   1.3502516
H   -2.0597378  -1.9359242   2.0173912
O    2.2208530   1.7709478  -1.1900956
H    2.6287160   2.3913681  -1.7938983
H    1.8538136   2.3181171  -0.4960213
O   -3.2004325   1.0847348   2.1062504
H   -4.0617638   1.2576488   2.4858031
H   -2.6030914   1.0929974   2.8538912
O   -1.9758102   2.6267939  -0.0315520
H   -2.6194821   3.2040843  -0.4417635
H   -2.4714766   2.1495389   0.6335749
O    1.3181518   2.2198690   3.7435388
H    1.8607553   1.4574380   3.5432095
H    1.8503319   2.7416339   4.3438695
O   -0.7111922  -1.5876624  -0.5679637
H   -1.3848387  -1.5978510   0.1379274
H   -0.6170656  -0.6970151  -0.9553564
H    0.1452742  -1.9263691  -0.2455837
46
   Energy =    -888.3082369      kJ/mol
O    0.0068579  -2.3097451   0.4989979
H    0.6085048  -2.9730935   0.1615943
H   -0.2731419  -1.8236451  -0.2763460
O    3.2903698  -1.7650393   2.8849753
H    3.6674108  -2.4028841   2.2792977
H    3.9618583  -1.0883561   2.9689650
O    1.7629092  -2.1061660  -2.6575723
H    2.0799246  -1.9119074  -3.5393977
H    0.9506131  -1.6062471  -2.5794230
O    4.0560245   2.5340600   1.3642173
H    4.1590035   3.4687902   1.5417732
H    4.5585713   2.3854799   0.5634539
O    5.2801224   0.3470951   2.8807443
H    4.8871820   1.1492662   2.5372759
H    5.7866771   0.6345094   3.6401168
O    4.4397001  -3.5926317   0.8919040
H    4.8374940  -4.4207476   1.1599253
H    3.6793843  -3.8496565   0.3706464
O    2.8020693  -0.6732686  -0.3074524
H    3.7309698  -0.8321641  -0.1408771
H    2.5962226  -1.2246143  -1.0621022
O    2.6209790   1.7979639  -1.9252108
H    3.5150850   2.1209470  -2.0352456
H    2.7139331   1.0158723  -1.3815717
O    5.6895659  -0.9487410   0.2754580
H    5.5640223  -1.8894331   0.3986997
H    5.7027467  -0.5904831   1.1627735
O    1.2836670   1.5835496   1.4463122
H    2.1779665   1.8996420   1.3191694
H    0.8381698   1.7878886   0.6243456
O    2.0312645  -4.1826126  -0.6942305
H    1.7683249  -5.0615811  -0.9664957
H    1.9889507  -3.6609007  -1.4954031
O   -0.0965062   2.0419522  -1.1523380
H   -0.5595721   2.8493931  -1.3747352
H    0.7618001   2.1365571  -1.5649049
O   -0.6664126  -0.7362103  -1.8681534
H   -0.5611408   0.1887488  -1.6462979
H   -1.5504307  -0.7968020  -2.2296669
O    5.6005258   1.7178589  -0.9747362
H    5.7438310   0.8087926  -0.7122227
H    6.4474387   2.0052688  -1.3153025
O    1.1449232  -0.7940373   2.1094718
H    1.2248471   0.1268513   1.7968025
H    0.7231835  -1.3614532   1.4368943
H    2.0105254  -1.1519513   2.3829970
46
   Energy =    -887.8774386      kJ/mol
O   -2.0244112  -0.9098339  -4.3640009
H   -1.2850623  -0.3534153  -4.6081583
H   -2.4027256  -0.4822427  -3.5959545
O    1.5963974  -2.2733591  -4.7210092
H    2.3124959  -2.2957795  -4.0865398
H    1.4281022  -1.3415150  -4.8595541
O   -1.1367367   2.2385416  -1.2299450
H   -0.3632662   2.2301400  -1.7934378
H   -1.2569132   3.1601232  -1.0016989
O    2.0290903  -3.2467959  -0.2999845
H    2.0759006  -2.4373632   0.2084235
H    2.2834383  -3.9324916   0.3172511
O    3.6373138  -2.4791881  -2.6536792
H    3.1763274  -2.8888004  -1.9218591
H    4.3929999  -3.0457090  -2.8080937
O    1.3343607   2.2751476  -2.9462791
H    1.9767483   1.6945071  -2.5387915
H    1.8202955   3.0789226  -3.1297574
O    0.2355862  -0.7399455  -2.0869573
H   -0.1070855  -0.5567706  -1.2123864
H    1.1570340  -0.4855652  -2.0413954
O    2.1466861  -0.6057292   0.9567917
H    1.2259928  -0.3468752   0.9909902
H    2.4970642  -0.3583990   1.8123116
O    3.0298254   0.2842125  -1.7365669
H    2.9143278   0.1068483  -0.8032644
H    3.4414670  -0.5077458  -2.0818271
O   -0.6799635  -3.7257440  -1.4087730
H    0.1640967  -3.5167630  -1.0090974
H   -1.3081178  -3.1720000  -0.9454794
O    0.4929908   0.4231771  -5.1185068
H    0.7567021   1.0682426  -4.4626119
H    0.5898554   0.8783597  -5.9547349
O   -2.6795492  -1.9282940  -0.2131321
H   -3.4685795  -2.3298877   0.1501925
H   -3.0057902  -1.2891537  -0.8463128
O   -3.2036895   0.3392852  -1.9818973
H   -4.0414377   0.7797826  -2.1232882
H   -2.5925697   1.0466978  -1.7770771
O   -0.6374249   0.0418346   0.7061664
H   -0.9048000   0.8452120   0.2601322
H   -1.3930712  -0.5398451   0.6255527
O   -0.6295137  -2.9083602  -3.7767369
H   -1.2263109  -2.1525191  -3.9339726
H    0.2753465  -2.7162083  -4.0873674
H   -0.6331376  -3.1735585  -2.8376723
46
   Energy =    -887.7040105      kJ/mol
O   -1.2657122  -0.4400700   3.4293598
H   -1.4884773  -1.3460474   3.2162118
H   -1.6844757  -0.2830474   4.2754285
O   -0.2302225  -5.9090268  -0.7379602
H   -0.0943346  -6.7777868  -1.1156398
H    0.1547347  -5.3077955  -1.3752828
O    1.2667018  -0.4998708   2.0464933
H    1.2884221   0.3252388   1.5621654
H    0.5176565  -0.4122426   2.6356484
O    0.9571767  -3.8437897  -2.2678532
H    1.7635591  -3.3993146  -2.0070074
H    0.4693072  -3.1848909  -2.7614998
O   -1.6272768   0.6376070   0.6792932
H   -1.8765945  -0.1306620   0.1660149
H   -1.7092180   0.3544021   1.5897502
O    1.4615668  -0.1869777  -2.0742584
H    1.3917933   0.4830464  -1.3945153
H    2.1537746  -0.7709461  -1.7649359
O    0.8872476  -4.2856477   1.3847278
H    0.7577442  -4.9743547   0.7329896
H    1.8376492  -4.2084189   1.4661141
O   -1.5814445  -3.0619263   2.3592513
H   -0.7882795  -3.5973933   2.3552971
H   -2.1551325  -3.4787162   1.7165853
O   -2.7045578  -4.4695654  -0.0457494
H   -3.5033373  -4.9799215  -0.1774284
H   -1.9968438  -5.0636468  -0.2948667
O    3.2844468  -2.3522618  -1.2377857
H    3.4357989  -2.4084596  -0.2945012
H    4.1576580  -2.4131814  -1.6246220
O   -1.8183682  -1.8590192  -0.8044355
H   -1.5916875  -1.8100406  -1.7329118
H   -2.2285802  -2.7176628  -0.7029052
O    3.3039520  -2.5524305   1.6698388
H    4.0507960  -2.5275716   2.2677161
H    2.7470581  -1.8270154   1.9517847
O    0.9806065   1.6998534   0.1418024
H    1.0288980   2.6526869   0.0667861
H    0.0462084   1.5136206   0.2316295
O   -0.6344393  -1.5974131  -3.4036336
H    0.0345846  -0.9940016  -3.0809063
H   -0.8454651  -1.2749578  -4.2796141
O    0.4664687  -2.0717583   0.2414488
H    0.6026544  -2.9642281   0.6117686
H   -0.4290557  -1.9767015  -0.1342984
H    0.6471747  -1.3807063   0.9062632
46
   Energy =    -887.4761694      kJ/mol
O   -0.1693114   1.3491044  -0.9277855
H    0.7189558   1.0720682  -0.7039917
H   -0.2314599   2.2449078  -0.5968396
O   -0.8440500  -2.2165897   1.0449833
H    0.1113718  -2.1895613   1.0928361
H   -1.1254105  -2.3555566   1.9490716
O    1.9027913   2.7128072   1.8975192
H    2.0656301   2.5062698   2.8176698
H    2.3734129   2.0349547   1.4128723
O   -3.2603440  -0.1141112   4.3574387
H   -2.7096713   0.6218802   4.6237611
H   -3.9891194  -0.1048284   4.9776416
O   -1.6496979  -2.5019383   3.8356575
H   -2.2455305  -1.7797527   4.0338562
H   -2.1309873  -3.2875755   4.0944737
O    2.1238596  -1.9871885   1.4105936
H    2.0110103  -1.7783662   2.3376909
H    2.7002654  -2.7511136   1.4054817
O   -0.3448442   0.7473290   2.2512975
H    0.3421607   1.3709555   2.0168503
H   -0.8397586   1.1850973   2.9435907
O   -1.5084600   2.1418588   4.6387044
H   -0.5926039   2.3090752   4.8602841
H   -1.7528180   2.8682922   4.0656119
O    1.1273022  -1.0255893   4.0447102
H    0.5615015  -0.5351251   3.4487525
H    0.5476294  -1.6711552   4.4485362
O   -3.4900449   0.9572707   1.5775273
H   -3.5369579   0.5504376   2.4424765
H   -3.2367518   1.8634302   1.7523671
O    2.5047215   0.5412281   0.0153134
H    2.4386008  -0.3296204   0.4065961
H    3.2189855   0.4661316  -0.6171728
O   -2.4727983   3.6410367   2.2774178
H   -3.0615128   4.3942385   2.2332180
H   -1.7795511   3.8415579   1.6488871
O   -0.2078055   4.0001070   0.4655255
H    0.5678113   3.7421925   0.9632704
H    0.0458211   4.8144980   0.0315993
O    1.5661273   1.8998170   4.7745657
H    1.5673461   0.9430059   4.7555292
H    2.1274269   2.1254399   5.5161103
O   -1.8698359  -0.1842476   0.0600743
H   -2.4722593   0.2681516   0.6802409
H   -1.1976975   0.4291467  -0.2922935
H   -1.4553193  -0.9645723   0.4741456
46
   Energy =    -887.1188424      kJ/mol
O   -3.2478166  -1.5987471  -1.4024012
H   -4.1665390  -1.6095674  -1.6701389
H   -2.9052218  -2.4456949  -1.6872862
O    1.5726692  -6.2526856  -1.9008275
H    2.1336595  -5.6101467  -1.4669093
H    2.1384727  -7.0126938  -2.0353834
O   -1.5445232  -1.9502962   0.9284874
H   -2.2494262  -1.8274700   0.2929744
H   -1.2757026  -1.0622129   1.1627837
O    3.1522443  -4.2518398  -0.6145116
H    3.4409518  -3.4410705  -1.0330237
H    3.0694042  -4.0269217   0.3119875
O   -0.7824552   0.0056733  -1.6788251
H   -1.6498125  -0.3951696  -1.7323746
H   -0.2551623  -0.4783671  -2.3140560
O    2.2646030  -1.0406273   0.6209178
H    2.4429323  -1.6189209   1.3622858
H    1.6558652  -0.3882609   0.9669057
O   -0.7600712  -6.1846308  -0.1147482
H    0.0180226  -6.3554751  -0.6450627
H   -1.1288944  -7.0511093   0.0556502
O   -1.7125479  -3.9529066  -1.8347508
H   -1.5696003  -4.6929111  -1.2449960
H   -1.2158858  -4.1746255  -2.6221635
O    0.2614561  -4.6308590  -3.9463103
H    0.1867440  -5.0462030  -4.8052392
H    0.7379785  -5.2669262  -3.4132097
O    2.5887605  -3.4109337   2.1853156
H    1.6977834  -3.7563497   2.2372668
H    3.0131296  -3.7214358   2.9849096
O    0.8835501  -2.0326533  -2.9269299
H    1.8306389  -1.9155645  -2.8550675
H    0.7793578  -2.8584156  -3.3992770
O   -0.1321890  -4.2842953   2.0433241
H   -0.7477523  -3.5760843   1.8552544
H   -0.3487444  -4.9653373   1.4068204
O   -0.0595638   0.6406359   1.0273522
H   -0.2779739   0.6276855   0.0956975
H   -0.2264490   1.5426478   1.3000701
O    3.5640544  -1.5857901  -1.9222321
H    3.2888794  -1.1648851  -1.1080030
H    4.3519890  -1.1097060  -2.1836784
O    0.5213648  -2.5466046  -0.4581191
H    0.5336630  -2.4134567  -1.4247142
H    1.2169640  -2.0216684  -0.0190641
H   -0.3587942  -2.3517354  -0.0845795
46
   Energy =    -886.9420997      kJ/mol
O   -1.4523813  -0.4085383  -1.0042690
H   -1.9086123   0.4282687  -0.9179064
H   -2.1424078  -1.0669268  -0.9252798
O    1.1750557   1.7094574   1.3877386
H    1.2087352   1.8056607   2.3392962
H    0.6116678   2.4252472   1.0943274
O   -5.2261815   0.0002354   0.5340718
H   -4.9582582  -0.1984130   1.4310708
H   -6.1780847   0.0865348   0.5818639
O   -0.1095679  -0.5832992   5.1696401
H    0.4960465  -1.0032989   5.7801175
H    0.3184675   0.2401037   4.9358784
O    0.9900843   2.0031953   4.3532221
H    0.2536210   2.6009100   4.2259023
H    1.6341551   2.5168653   4.8402202
O   -0.6845066   3.8591946   0.6153454
H   -0.4303943   4.5650391   0.0211553
H   -1.3927715   3.4052459   0.1591190
O   -1.9030563   0.8733712   2.1506209
H   -2.5883614   0.3322718   2.5423089
H   -1.8071838   1.6113197   2.7523615
O   -2.9698335  -0.0387022   5.5686112
H   -2.0304709  -0.2206829   5.5868412
H   -3.2435446  -0.0998235   6.4835962
O   -1.3061144   3.4714334   3.4398447
H   -1.9220535   4.0874279   3.8361035
H   -1.1788973   3.7989971   2.5496935
O   -0.2789815  -2.0140665   2.6145552
H   -0.3269479  -1.5859537   3.4691135
H   -1.1271757  -2.4459205   2.5149559
O   -2.8691851   2.1183234  -0.2593293
H   -2.6935155   1.6905114   0.5785062
H   -3.8079567   1.9955211  -0.3988954
O   -2.8310535  -3.2773073   2.0340040
H   -3.0899862  -3.0932294   1.1312746
H   -2.9746076  -4.2178119   2.1374188
O   -3.7183657  -2.2495337  -0.5573463
H   -4.3466815  -1.5794556  -0.2888952
H   -4.1450346  -2.6998961  -1.2860290
O   -4.1008304  -0.8476556   3.0569901
H   -3.7514820  -1.7176757   2.8649695
H   -3.8766385  -0.6966827   3.9750295
O    0.3063889  -0.5234768   0.7314874
H    0.0444721  -1.0739440   1.4934396
H   -0.4104818  -0.4669668   0.0718750
H    0.5955747   0.3634685   1.0176435
46
   Energy =    -886.7954661      kJ/mol
O   -4.1174770  -4.2996831   1.6595682
H   -4.9548227  -4.7628929   1.6714044
H   -3.7186869  -4.5468431   0.8254641
O    1.0608544  -0.5847984  -1.0634381
H    1.5881675  -0.0706681  -1.6745537
H    0.7345792   0.0552897  -0.4312332
O    0.4603068  -5.6374236   3.6699293
H    0.5280089  -6.4226828   4.2127329
H   -0.4186924  -5.3011712   3.8435549
O    1.5606538  -3.0995506   0.3017464
H    1.5916575  -2.2319591  -0.1009632
H    1.9484655  -2.9757031   1.1678383
O   -3.7651489  -1.4635820   2.3029043
H   -3.9847831  -2.3375866   1.9808359
H   -3.6638614  -0.9350533   1.5115450
O   -0.1089205  -1.5011530   2.8352317
H    0.6429661  -2.0168589   3.1260328
H   -0.7115381  -1.5159656   3.5785243
O   -0.1779484  -5.3264877   0.8170512
H    0.0546636  -5.6325089   1.6934609
H    0.6031940  -4.8679304   0.5081937
O   -2.6860466  -4.8947757  -0.7920308
H   -1.8690837  -5.2928184  -0.4920559
H   -2.4100716  -4.1151551  -1.2735707
O   -1.5144776  -2.0292522  -1.0586849
H   -0.6666517  -1.6341959  -1.2611028
H   -2.0943789  -1.2844460  -0.9011107
O    2.0946798  -3.2758919   3.2032343
H    2.9162059  -3.2760333   3.6940969
H    1.6742868  -4.1025333   3.4394229
O   -3.0313362   0.2297648  -0.0140989
H   -3.5506008   0.9658471  -0.3372062
H   -2.2498647   0.6345326   0.3618221
O   -2.1046713  -4.4306305   3.8351148
H   -2.2296012  -3.5773177   4.2499654
H   -2.7996267  -4.4822225   3.1791982
O   -2.2636850  -1.5811531   4.7149219
H   -2.8796842  -1.4257642   3.9992052
H   -2.6849219  -1.1937827   5.4819649
O   -0.3651758   0.8340020   1.0916194
H   -0.2736515   0.1289824   1.7322612
H   -0.1062666   1.6238519   1.5659130
O   -1.2818013  -3.0593858   1.2104151
H   -1.3644811  -2.6182254   0.3439699
H   -0.8433659  -3.9270517   1.1260588
H   -0.8208012  -2.4904430   1.8553713
46
   Energy =    -886.7722454      kJ/mol
O   -1.9879735  -1.1920614   1.9181756
H   -1.8219052  -0.5348323   1.2426592
H   -2.9143696  -1.4101261   1.8177301
O    2.3282205  -2.1743426  -1.4885659
H    1.7370064  -2.5993955  -0.8675609
H    3.1291680  -2.0183869  -0.9885537
O    0.8590928   0.2073001  -2.2449325
H    1.3482798  -0.5999426  -2.0871139
H    0.6864430   0.2027166  -3.1862201
O    0.0074457   3.1108300   1.0124681
H    0.3543981   2.6368727   1.7680075
H   -0.3681215   3.9095229   1.3824547
O   -1.1366349   0.6206333  -0.0963626
H   -0.5915487   0.4538148  -0.8650653
H   -0.8873670   1.4997823   0.1879152
O    0.4084720  -2.5170230   0.8018540
H   -0.4791210  -2.2800078   1.0699096
H    0.8503427  -2.7522319   1.6175000
O    4.0612844   1.7042394   3.4384955
H    4.4058782   2.4208946   3.9709536
H    4.3178723   1.9258097   2.5435539
O    4.0852637  -0.8442844   0.6753403
H    4.4612169   0.0277885   0.5570211
H    4.3698281  -1.1113550   1.5491525
O   -0.2917523  -0.7490410   4.2472176
H   -0.7703791  -0.8364112   5.0713135
H   -0.9499794  -0.9046097   3.5701750
O    1.2577749   1.2046300   2.8425699
H    0.8088187   0.6474528   3.4780564
H    2.1227085   1.3541394   3.2238677
O    2.2554445   2.3267483  -0.7401226
H    1.8451438   1.6861215  -1.3207273
H    1.5263619   2.7101943  -0.2530302
O    4.7134603   2.0075099   0.6289975
H    3.9241977   2.1935099   0.1207458
H    5.4095242   2.4790292   0.1718150
O    4.6467174  -1.1615930   3.5651888
H    4.6031814  -0.2157475   3.7042285
H    5.3768091  -1.4508304   4.1121432
O    1.9951091  -2.2413950   3.1635120
H    1.3637738  -1.8216275   3.7475174
H    2.8477694  -1.9378257   3.4744255
O    1.6433977  -0.2830625   0.8349855
H    1.1121839  -1.1015794   0.8402520
H    1.4547234   0.2670696   1.6185302
H    2.5963630  -0.4793683   0.7607774
46
   Energy =    -886.6864858      kJ/mol
O   -3.2230235   3.5155015   0.5959108
H   -3.6660730   2.9992406   1.2689881
H   -2.9991669   4.3370504   1.0327140
O    0.6767021   3.8672357  -0.5655621
H    1.5194077   3.5253010  -0.2676037
H    0.5597255   4.6791259  -0.0726097
O   -2.5798308   3.8444518   4.1688128
H   -3.2926148   3.3190858   3.8057965
H   -2.6121992   4.6647274   3.6769272
O    1.7277166   0.8821599   2.3330546
H    2.1527933   0.8135333   3.1877192
H    1.0229467   1.5157499   2.4661497
O    3.1253441   2.8262044   0.6298425
H    2.8086945   2.0438523   1.0809628
H    3.9255925   2.5412675   0.1890876
O    0.3836837   6.2412622   1.2502995
H    0.7775407   7.0843730   1.0269341
H    1.0005683   5.8438520   1.8646037
O   -0.3869752   2.9262436   2.3968533
H   -1.0997627   3.2379290   2.9542019
H    0.3138423   3.5653594   2.5242781
O    1.8775367   2.6085860   5.0541680
H    2.3436145   2.6770090   5.8871992
H    0.9733036   2.4151055   5.3007021
O    2.0640965   4.5384403   2.8265826
H    2.1404842   4.0422873   3.6413515
H    2.5964942   4.0508901   2.1983320
O   -0.8434038   0.1507568   0.8764706
H   -1.3144193   0.1252891   1.7091452
H    0.0791037   0.0787959   1.1207098
O   -2.4073099   5.9193357   2.0688785
H   -1.5082464   6.0994159   1.7948217
H   -2.8620400   6.7546824   1.9627289
O   -2.1775870   0.0869528   3.5114819
H   -1.7206267   0.5807841   4.1920472
H   -2.2906456  -0.7870225   3.8846257
O   -4.3241924   1.9329841   2.7801507
H   -5.2060799   1.5623269   2.8073324
H   -3.7480695   1.1956066   2.9806701
O   -0.9893223   1.9095454   5.5989701
H   -1.2476693   1.8210780   6.5161841
H   -1.5171673   2.6370834   5.2704594
O   -1.2442303   2.3178894  -0.2966259
H   -1.0458717   1.5018565   0.2002943
H   -2.0126659   2.7854033   0.0816902
H   -0.4636069   2.9012741  -0.3463759
46
   Energy =    -886.4795650      kJ/mol
O   -1.4446255  -1.9028565  -0.1468305
H   -1.6505607  -2.6524214  -0.7050370
H   -1.7734415  -2.1500714   0.7172390
O    2.3480292  -2.2206399  -1.8121722
H    1.7844771  -2.6082931  -2.4814892
H    2.9208824  -2.9363139  -1.5373972
O    2.0883004  -4.9405666   3.1704612
H    2.2917996  -5.8209139   3.4857834
H    2.9287576  -4.5920936   2.8737297
O   -1.9827012  -3.9578227  -2.1789580
H   -1.9230405  -4.8635677  -1.8757785
H   -2.8643977  -3.8848625  -2.5438406
O    0.5304489  -3.5802846  -3.5981288
H    0.4368366  -3.4435370  -4.5406722
H   -0.3672688  -3.5866005  -3.2665954
O    3.9035033  -4.5961916  -0.8991285
H    4.6455923  -4.9597939  -1.3817759
H    3.1617142  -5.1462758  -1.1501418
O    0.8062455  -4.0766079   0.6758748
H    1.0352600  -4.6212520  -0.0769641
H    1.2801819  -4.4692688   1.4087138
O   -1.4086393  -6.7014410  -1.2182120
H   -1.6411918  -6.4149215  -0.3352187
H   -1.8308993  -7.5550973  -1.3121191
O    1.3480599  -5.7078197  -1.7151047
H    0.5642615  -6.2385724  -1.5743466
H    1.1074373  -5.1074990  -2.4204891
O    2.0422633  -1.4129490   2.1817873
H    2.7643557  -2.0335515   2.0854215
H    1.4719169  -1.8093010   2.8401650
O    4.1448910  -3.4438030   1.7805826
H    4.1356068  -3.7900457   0.8884609
H    5.0542064  -3.1840853   1.9273599
O   -2.2546441  -2.5103564   2.5839100
H   -2.8353685  -1.9104457   3.0515826
H   -1.4695983  -2.5577293   3.1291716
O    0.2573052  -2.8500321   4.0714925
H    0.7582920  -3.6504765   3.9160822
H    0.2985860  -2.7216687   5.0189470
O   -1.8663611  -5.2319114   1.1838924
H   -1.0249860  -4.7857324   1.0897456
H   -2.3771645  -4.6614848   1.7579521
O    0.9280586  -1.2249493  -0.0383827
H    1.3279322  -1.3453243   0.8435451
H    1.4638666  -1.6537274  -0.7321007
H    0.0056145  -1.5427231  -0.0557657
46
   Energy =    -886.4321503      kJ/mol
O    2.3059649   3.3436157   3.3387711
H    2.7219274   2.6047876   2.8949700
H    2.9312946   3.5987762   4.0167882
O    0.2455938  -0.7504056   0.4775118
H    0.7596305  -0.8794438  -0.3193361
H   -0.6450800  -0.5923850   0.1651324
O    4.2362869   0.8097022  -0.7330153
H    3.9858164   1.7266085  -0.8443639
H    5.1727436   0.7915711  -0.9294115
O    1.4844800  -1.2472194   3.0090369
H    1.4834490  -2.1364965   3.3626418
H    0.9433170  -1.3018285   2.2216286
O   -1.1675507   4.3557105   0.1368847
H   -0.3231635   4.7434095   0.3661248
H   -1.3768190   3.7836071   0.8749604
O    0.7690446   1.8775338  -1.7334904
H   -0.1551350   1.9541921  -1.9698523
H    1.0059565   0.9835757  -1.9795858
O    2.8528847   0.9621954   1.8077792
H    3.4137862   0.7453395   1.0633235
H    2.5672007   0.1143698   2.1475257
O    1.6434152   5.1336501   1.0488003
H    1.8251095   6.0537967   1.2389813
H    1.8426089   4.6763044   1.8655058
O    0.1803934   1.1913155   4.1073964
H    0.6565024   0.3872319   3.9009475
H    0.8437853   1.8798470   4.0663248
O    2.0084076  -0.7226516  -1.8404760
H    2.8366674  -0.3309636  -1.5640388
H    2.2597559  -1.3868603  -2.4819602
O   -1.3702129   1.9599586   1.8391808
H   -1.0557378   1.5950291   2.6660926
H   -1.8354102   1.2365395   1.4195292
O    3.1220949   3.4630174  -0.9724982
H    2.7795913   4.1050013  -0.3508880
H    2.3537024   3.1695316  -1.4616712
O   -2.0618862   2.4668414  -1.8601401
H   -2.5982173   2.8764429  -2.5386876
H   -1.8392350   3.1831144  -1.2658080
O   -2.4310099   0.1341300  -0.1607566
H   -2.4651882   0.8621018  -0.7810308
H   -3.2624424  -0.3238030  -0.2826938
O    0.8960936   2.1440909   0.7576990
H    0.0373803   1.9882236   1.1941648
H    1.6001428   1.5977093   1.1551502
H    0.8357878   1.9989742  -0.2053638
46
   Energy =    -886.3604454      kJ/mol
O   -0.2853278  -0.7869790  -3.9035945
H   -0.9620428  -1.1375679  -3.3248067
H   -0.3846552   0.1627687  -3.8406287
O    3.3068017   0.9778359  -3.9373706
H    3.6680362   1.3569136  -3.1363331
H    2.8906626   1.7144999  -4.3845905
O   -2.5040771   1.3822130  -1.6613995
H   -3.2359177   1.9974086  -1.6190329
H   -1.9227796   1.7469202  -2.3284326
O    3.9168285  -0.0834087   0.8478203
H    3.2945202   0.3431505   1.4365739
H    4.5588889  -0.4885098   1.4304889
O    4.1834499   1.8113913  -1.3279421
H    4.8326908   2.4943245  -1.1607902
H    4.2890091   1.1974535  -0.6014513
O    1.8875259   3.1922658  -5.2208985
H    2.0336425   3.8883966  -4.5806618
H    2.0985347   3.5936470  -6.0636439
O    1.3451764   2.4427448  -1.2072018
H    0.8700177   1.8928541  -0.5845496
H    2.2551099   2.1552392  -1.1350021
O    1.8196539   1.2451172   2.2199334
H    0.9633071   1.1895865   1.7963323
H    1.6528152   1.7145969   3.0370043
O    2.1981784   4.7405706  -2.8326004
H    1.8485437   4.1538349  -2.1622661
H    1.9926275   5.6189261  -2.5130824
O    2.3295009  -1.6295084  -1.0165029
H    1.4962965  -1.8083368  -0.5810238
H    2.8452346  -1.1579430  -0.3626711
O   -0.3499702   2.0855283  -3.5119643
H    0.2665619   2.1879004  -2.7872166
H    0.0935306   2.4819442  -4.2616394
O   -0.3066319  -2.0808363   0.0670056
H   -1.0152812  -2.0890264  -0.5761122
H   -0.5298008  -2.7824280   0.6784105
O   -2.3591386  -1.5180791  -1.9148454
H   -3.1700748  -1.9688729  -2.1494059
H   -2.6165173  -0.6027145  -1.8066093
O   -0.4618245   0.8462070   0.4616542
H   -0.4300777  -0.1071699   0.3847387
H   -1.2045765   1.1059441  -0.0830544
O    2.1110080  -1.0891725  -3.3896726
H    2.6003557  -0.2782286  -3.6243947
H    2.2370208  -1.3197989  -2.4499291
H    1.1640767  -1.0084159  -3.6109983
46
   Energy =    -886.2390010      kJ/mol
O   -3.4493378  -4.1883404   1.6108173
H   -4.1624131  -4.6385108   1.1583558
H   -2.9948658  -3.7053701   0.9208564
O    0.9192290   0.4245797   3.2679845
H    1.3231952  -0.2292938   3.8381706
H    0.1779430   0.7578753   3.7732175
O    0.6197794  -4.6234959  -0.0606583
H    0.9645596  -5.3249174  -0.6129134
H    0.1763534  -5.0781780   0.6552250
O    1.7217637   0.1662943   0.5564460
H    1.5161298   0.4142681   1.4575981
H    2.5024828   0.6756719   0.3399666
O   -3.9555417  -1.9344597   3.5766370
H   -3.6154044  -1.2923144   2.9538952
H   -3.9408706  -2.7632129   3.0983024
O   -0.6902818  -2.5771772   5.0837864
H   -1.2279589  -1.9393445   5.5527469
H    0.2103426  -2.2987101   5.2486591
O    1.3852255  -2.4994946   1.7123558
H    1.2957618  -3.1911889   1.0570647
H    1.5847567  -1.7130308   1.2048981
O   -1.7298078  -2.8171408  -0.2518774
H   -1.4516812  -1.9320940  -0.4868009
H   -0.9495461  -3.3558613  -0.3815811
O   -0.9402603   0.0003881  -0.5734911
H   -0.0207602   0.1472070  -0.3525498
H   -1.0829029   0.5210284  -1.3637050
O    2.1048624  -1.9426685   4.5421679
H    2.0799301  -2.3315935   3.6681158
H    2.9672266  -2.1773710   4.8843578
O   -2.1882991  -0.2206480   2.0027487
H   -1.8265016   0.0497097   1.1590304
H   -1.9410839   0.4805891   2.6052454
O   -0.8410343  -5.4048310   2.2671683
H   -0.8640106  -6.0339781   2.9879299
H   -1.7510676  -5.1282125   2.1614658
O   -2.8009432  -0.7400626   5.9222792
H   -3.2958225  -1.1912432   5.2386260
H   -3.3715002  -0.7693527   6.6900409
O   -1.5788224   1.3644072   4.3443221
H   -2.0300400   0.7833759   4.9564141
H   -1.7688271   2.2454775   4.6659814
O   -0.9563851  -2.3230291   2.6307012
H   -0.0786123  -2.3887499   2.2095345
H   -0.8911177  -2.4048183   3.6008746
H   -1.4118589  -1.4990429   2.3742328
46
   Energy =    -886.2134520      kJ/mol
O    1.0818723   2.8184851  -3.9225017
H    0.1938851   2.4765630  -3.8204276
H    1.2068703   3.3904957  -3.1655138
O    4.7558722   1.8736526  -2.3067361
H    4.4782524   2.4668344  -1.6089441
H    5.1031107   1.1092594  -1.8474108
O   -0.9932250   2.5461444  -0.4519391
H   -1.0689086   3.4480255  -0.1409186
H   -0.0686420   2.4475682  -0.6783907
O    3.3264719  -2.4158634  -0.9016830
H    2.7032425  -2.2068558  -0.2061600
H    3.3792391  -3.3713970  -0.8969542
O    5.5173974  -0.4981397  -0.7857883
H    6.3995804  -0.8664926  -0.7419651
H    4.9470129  -1.2564485  -0.9102094
O    3.7832225   3.4948288  -0.0134845
H    3.6468990   2.6982649   0.4991100
H    4.3229390   4.0513889   0.5475844
O    1.5907561   1.3265046  -1.1554604
H    1.1018735   0.5490023  -1.4244125
H    2.2094191   1.0055686  -0.4996346
O    1.5620396  -1.4442263   1.2434138
H    1.4665406  -1.9483894   2.0512199
H    0.6972860  -1.0616809   1.0960657
O    3.5217988   0.7687655   0.9900243
H    2.9601285   0.0631546   1.3101665
H    4.2461763   0.3196649   0.5547806
O    2.2188838  -1.1561048  -3.3439849
H    1.3009485  -1.1287615  -3.0747294
H    2.6641046  -1.6140439  -2.6312988
O    1.4668027   4.4876895  -1.5694070
H    1.6724264   5.4071565  -1.7371882
H    2.2170234   4.1610898  -1.0730676
O   -0.3590631  -0.7157179  -2.2128518
H   -0.8526818  -0.0268374  -2.6574139
H   -0.7463905  -0.7621818  -1.3389698
O   -1.6040225   1.7627906  -3.2390961
H   -1.6460511   2.1397764  -2.3604798
H   -2.4426746   1.9925157  -3.6387714
O   -1.0368406  -0.2194982   0.6489081
H   -1.8482838  -0.4099903   1.1191463
H   -1.0877049   0.7157159   0.4523410
O    2.9334417   1.1717865  -3.8372179
H    3.6327986   1.4609890  -3.2212249
H    2.6331710   0.2661368  -3.6327141
H    2.1864460   1.7995722  -3.8454650
46
   Energy =    -886.0451649      kJ/mol
O    0.5652618  -2.2247158  -3.5509835
H    0.8932934  -2.3917206  -2.6676059
H    1.1214120  -1.5206877  -3.8839890
O   -2.8714620  -1.9973792  -1.3333447
H   -3.4013852  -1.2286447  -1.1233926
H   -2.1879572  -2.0074245  -0.6635898
O    2.1735888   0.3734260  -1.4192261
H    2.1992058  -0.5325989  -1.1121206
H    2.3616206   0.3144063  -2.3557153
O   -3.5646517   2.5384624  -2.9990398
H   -4.4110840   2.9599609  -3.1464938
H   -3.6691207   2.0753211  -2.1681141
O   -3.2662713   0.9742173  -0.5668357
H   -2.3820239   0.7608933  -0.8642424
H   -3.1501099   1.2739874   0.3345498
O   -0.8132102  -1.7613558   0.7991017
H   -0.7601138  -0.8376049   1.0434709
H   -1.0173543  -2.2142453   1.6170672
O   -0.7647991   0.3791377  -1.9388383
H   -0.7825435   1.2243701  -2.3873008
H    0.1575912   0.2409336  -1.7244857
O   -0.6857826   3.2151047  -2.9513188
H   -1.6295010   3.2904143  -2.8114070
H   -0.3027873   3.3638309  -2.0870004
O   -0.7314511   1.0903368   1.4341346
H   -0.5773928   1.4082162   2.3235558
H   -0.1950830   1.6576318   0.8806575
O   -2.3958573   0.4546834  -4.7291090
H   -2.8546093   1.1211098  -4.2179597
H   -1.6114617   0.8979787  -5.0516987
O    1.5229890  -2.4483185  -0.7936778
H    1.9817444  -3.2149560  -0.4506595
H    0.7776896  -2.3317080  -0.2047959
O    0.1469717   1.9118169  -5.3453109
H    0.2286773   2.4952563  -6.0994819
H   -0.0436201   2.4949271  -4.6107985
O    2.1879102   0.0698097  -4.3563137
H    1.5770552   0.6843066  -4.7626400
H    2.9075345  -0.0024075  -4.9830329
O    0.9275198   2.7995413  -0.4007392
H    1.4761413   2.0845993  -0.7228006
H    1.5488232   3.4488462  -0.0717462
O   -1.8585431  -1.6909981  -3.5922695
H   -2.2530709  -1.7655227  -2.7028993
H   -2.0507086  -0.8226113  -3.9937199
H   -0.8989749  -1.8668738  -3.5703104
46
   Energy =    -885.9679633      kJ/mol
O   -0.9013613  -1.2981938  -3.1852289
H   -1.0141626  -2.0920111  -2.6627529
H   -1.6895341  -0.7836169  -3.0124704
O    0.6434060   2.4800736  -2.5068970
H    1.1348993   2.8555961  -1.7766446
H   -0.2595763   2.7592099  -2.3567065
O   -2.9145591  -2.7957778   0.4943176
H   -2.2962263  -2.3825510   1.0966127
H   -3.5747392  -3.1916211   1.0629313
O    2.4331510   1.1164772   1.6444970
H    1.6668417   1.1116645   2.2177319
H    3.1768859   1.0132448   2.2378372
O    2.0041647   3.4128688  -0.1141968
H    2.3369776   2.6956546   0.4249604
H    2.7004675   4.0691417  -0.0963191
O   -2.1333126   3.2480047  -1.7143834
H   -1.8718973   3.3255651  -0.7970516
H   -2.5332639   4.0923273  -1.9217712
O   -0.8472514   0.3298896  -0.3254835
H   -1.6237663   0.3150840  -0.8846407
H   -0.8139996   1.2237417   0.0147721
O   -0.1075711   1.1467638   3.1062566
H   -0.3481864   0.2494368   2.8765615
H   -0.3266000   1.2233843   4.0346999
O   -0.7585625   3.0327563   0.8597160
H    0.1386957   3.2904390   0.6490536
H   -0.6901362   2.6002812   1.7106769
O    2.2981137  -0.7679025  -0.5825711
H    2.0056753  -1.6236356  -0.2694386
H    2.2902364  -0.2121626   0.1964940
O   -2.9949007   0.5145339  -2.3519024
H   -2.8928567   1.4640659  -2.2900370
H   -3.9398067   0.3713271  -2.3019456
O    1.2554860  -3.3569643   0.2300346
H    1.7961831  -4.1435386   0.2993077
H    0.5755647  -3.5885123  -0.4023766
O   -1.0850592  -3.7013247  -1.5224350
H   -1.7726834  -3.5193275  -0.8821998
H   -1.3658533  -4.5087357  -1.9526599
O   -0.4969940  -1.5005467   1.8303670
H    0.1080390  -2.1972786   1.5766921
H   -0.5637265  -0.9463480   1.0530242
O    1.0949126   0.0401372  -2.5804866
H    1.5312685  -0.2777516  -1.7676361
H    0.2963373  -0.4831620  -2.7820335
H    0.8897086   0.9924132  -2.5235018
46
   Energy =    -885.9510068      kJ/mol
O   -1.7904535   1.7665176   0.8846371
H   -2.3209720   1.0545516   0.5275574
H   -2.3729416   2.5258060   0.8783192
O   -2.8892549  -4.5500742  -0.8958870
H   -3.2533392  -5.3764292  -1.2127959
H   -2.0145221  -4.7783804  -0.5819281
O   -0.6855884  -0.2722301   2.6449814
H   -1.1107729   0.4658324   2.2087096
H    0.2304121  -0.0072614   2.7261352
O   -0.2857439  -5.1376406   0.1136895
H   -0.0642399  -5.1655255   1.0442859
H    0.5160850  -4.8385127  -0.3146143
O    0.7456555   0.8354915  -0.3314193
H    1.3202072   0.7160042   0.4245334
H   -0.0168395   1.2965840   0.0176457
O    2.0468702  -2.8590435   1.6743559
H    1.7355044  -3.5941334   2.2021300
H    2.3075594  -3.2545439   0.8428080
O   -3.8416015  -3.1548699   1.5245105
H   -4.7324172  -3.3999748   1.7739545
H   -3.6332822  -3.7274600   0.7865438
O   -2.8436894  -0.7487247   0.0949458
H   -2.8616244  -1.0966861  -0.7963748
H   -3.2710298  -1.4222267   0.6237430
O   -2.5216292  -2.1225043  -2.4925452
H   -3.0042355  -2.1082866  -3.3188262
H   -2.6963033  -2.9899105  -2.1279269
O    0.4209051  -4.8435186   2.9812526
H    0.4839988  -5.4974667   3.6771135
H   -0.2944011  -4.2699842   3.2555636
O    0.1530937  -1.6435825  -1.5627997
H    0.3048037  -0.7118913  -1.4053613
H   -0.6956351  -1.6770007  -2.0037010
O   -1.6706782  -2.9511559   3.5001533
H   -2.4293102  -3.0392821   2.9234710
H   -1.4495438  -2.0207291   3.4647026
O    2.1746143   0.0050452   2.1617248
H    2.3531814  -0.9314585   2.0785026
H    2.9583336   0.3622672   2.5788912
O    2.0684147  -3.7600866  -1.0781949
H    1.5434406  -3.0451077  -1.4374423
H    2.6687170  -3.9953752  -1.7853920
O   -0.2505421  -2.0772848   0.9083020
H    0.5981772  -2.4576522   1.2035678
H   -0.5119346  -1.3193073   1.4644761
H   -0.2193011  -1.8305516  -0.0352723
46
   Energy =    -885.9092367      kJ/mol
O   -3.5013345   1.9214855   2.0116083
H   -2.8312824   2.5984658   1.9189843
H   -3.8924346   1.8507466   1.1410407
O    0.4851683  -0.3491360   2.1648267
H   -0.3815496  -0.3107608   2.5687805
H    0.7536600   0.5660664   2.0862897
O    0.8990316  -2.5352711   0.3850618
H    0.9362244  -1.8364453   1.0378332
H    1.3893670  -3.2568900   0.7783665
O   -3.9631988  -1.5091893  -1.6807603
H   -3.4385534  -1.8192964  -0.9429039
H   -4.5986419  -2.2082781  -1.8335285
O   -2.3486432  -0.5485392   2.9288170
H   -2.7019761  -0.7791929   3.7877733
H   -2.7841610   0.2732592   2.7033774
O   -1.9509419  -1.7944981   0.3653872
H   -2.1428149  -1.6148126   1.2855770
H   -1.0824985  -2.1964306   0.3757562
O   -2.9416011   2.3794284  -3.5098438
H   -3.1625503   2.5915718  -4.4165013
H   -2.4497663   1.5605736  -3.5683822
O    0.6234789   1.3651038  -1.1162367
H    1.1300676   1.5545805  -0.3267320
H    0.9925450   0.5464325  -1.4470218
O   -1.2495524   3.8462820   1.4624416
H   -1.3948758   4.7552613   1.7241454
H   -1.3301138   3.8556678   0.5088835
O   -3.8878741   1.3186638  -0.9347409
H   -4.1536828   0.4392149  -1.2026336
H   -3.7550847   1.7897747  -1.7570989
O    1.0109039  -1.2664772  -2.2041698
H    1.0699516  -1.8103361  -1.4189424
H    1.6415303  -1.6530704  -2.8113825
O   -1.6263922  -0.1570493  -2.8835125
H   -0.8089161  -0.6445526  -2.7838899
H   -2.3100287  -0.7860652  -2.6536616
O   -1.2699945   3.5170576  -1.3720463
H   -1.8140297   3.3410381  -2.1394407
H   -0.5118603   2.9429117  -1.4790056
O    1.2952072   2.3631299   1.5236784
H    1.9982741   2.8432990   1.9606978
H    0.5332857   2.9380328   1.5930582
O   -1.5863428   0.7095122  -0.0390818
H   -1.6290021  -0.2522674   0.1201216
H   -0.7776755   0.9523622  -0.5282308
H   -2.3868317   1.0289662  -0.4966321
46
   Energy =    -885.8118776      kJ/mol
O   -2.0685975  -4.2325289   0.3250132
H   -2.6666722  -3.8915528  -0.3397372
H   -1.2248961  -4.2968044  -0.1220749
O   -3.5129518  -0.8460133   2.2715895
H   -3.0931186   0.0009656   2.4206468
H   -3.9112255  -0.7668289   1.4050105
O    1.8777342   0.4512312   0.0113581
H    1.3980129   0.5969416   0.8265189
H    2.6159291   1.0586315   0.0559044
O   -3.6497713  -2.9076939  -1.8405935
H   -2.8253149  -2.6515756  -2.2535416
H   -4.1174495  -3.3929973  -2.5200116
O   -4.5083027  -0.4823229  -0.4757281
H   -5.4381973  -0.3234721  -0.6367057
H   -4.3195532  -1.2953807  -0.9438754
O   -2.0918931   1.7839258   2.2922727
H   -2.1745642   1.8503335   1.3411646
H   -2.4789473   2.5940353   2.6235775
O   -0.9404062  -1.1544959   0.2832467
H   -0.9850898  -1.5856166  -0.5699764
H   -1.3900034  -0.3196680   0.1537247
O    0.0246164   0.6272441  -2.3328466
H    0.4368911   1.1653263  -3.0083822
H    0.6606946   0.6111697  -1.6180058
O   -2.2898173   1.4516757  -0.5329700
H   -1.7074249   1.3432290  -1.2845747
H   -3.0540604   0.9151899  -0.7426527
O    0.4311084  -2.1422226   2.9115395
H    0.4548422  -1.1855589   2.9206172
H    0.9943190  -2.3889352   2.1782060
O    0.6103692   0.7915538   2.6981588
H    0.9935314   1.2347939   3.4548465
H   -0.2746354   1.1499066   2.6333410
O   -1.0096168  -2.1535215  -2.6037573
H   -0.3324593  -2.7790887  -2.3469021
H   -0.5414043  -1.3265812  -2.7168863
O    2.2220861  -2.4850206   0.5087753
H    2.1511947  -1.5611331   0.2694899
H    3.1590395  -2.6266729   0.6425823
O    0.5036413  -4.1693136  -1.1018964
H    0.9527783  -4.9782667  -1.3462774
H    1.1356309  -3.6991487  -0.5584028
O   -1.9271364  -2.7722906   2.3397144
H   -1.9760429  -3.3149951   1.5302297
H   -1.0090367  -2.5024796   2.5307135
H   -2.5196927  -1.9989825   2.2844221
46
   Energy =    -885.7095575      kJ/mol
O   -1.2173114  -2.2632267  -3.8153600
H   -1.2338158  -3.1552914  -3.4692394
H   -1.8124719  -1.7746662  -3.2470785
O    0.7235121   1.2835742  -3.0903800
H   -0.0491265   1.4344358  -2.5462094
H    1.4557565   1.5941464  -2.5582011
O   -1.9972911  -3.7328039   0.3261440
H   -2.5617745  -4.1474557   0.9782741
H   -1.1762965  -3.5684998   0.7896343
O    3.9879641  -0.4505799  -0.7516063
H    4.9383466  -0.4342290  -0.6404444
H    3.7559747   0.4532558  -0.9640051
O    2.7972984   2.1778579  -1.1510572
H    3.2162871   3.0345357  -1.2310749
H    2.1515805   2.2911153  -0.4538683
O   -1.5351904   1.7906631  -1.2689695
H   -2.0052681   0.9588452  -1.3233494
H   -2.1789196   2.4474333  -1.5337655
O    0.1480326  -1.3402260  -1.0562399
H    0.4517141  -2.2386364  -1.1846442
H    0.6608171  -1.0175302  -0.3154493
O    1.7917747  -0.6576886   1.2969016
H    2.5987726  -0.5969654   0.7860998
H    1.4503659   0.2362025   1.3127094
O    0.5876218   2.0086064   0.7430484
H   -0.1825948   1.9399597   0.1792175
H    0.3190712   2.6017882   1.4443809
O    2.8469548  -2.2074525  -2.8214861
H    3.2798394  -1.6611068  -2.1657662
H    2.4753943  -2.9335537  -2.3209152
O   -2.6221068  -0.9204641  -1.4510754
H   -1.7494000  -1.1951655  -1.1704097
H   -3.2208318  -1.4437884  -0.9186177
O    1.3208809  -4.0949017  -1.2946981
H    0.5350660  -4.5217103  -1.6355509
H    1.2192484  -4.1299447  -0.3437543
O   -1.3622684  -4.7937635  -2.3066625
H   -1.7732159  -5.6259313  -2.5400507
H   -1.7285641  -4.5777646  -1.4493275
O    0.7075520  -3.3952566   1.5355135
H    1.0010314  -3.8289967   2.3365070
H    1.0719393  -2.5122681   1.5938616
O    0.9404343  -1.0415949  -3.9122472
H    0.8424430  -0.1343050  -3.5666922
H    1.6715212  -1.5125115  -3.4696016
H    0.1042422  -1.5397126  -3.8426257
46
   Energy =    -885.5551546      kJ/mol
O    2.4833135  -2.8754666  -2.8740942
H    2.5539397  -1.9322677  -3.0198303
H    2.7740452  -3.2675460  -3.6972589
O   -0.0419955   0.9012773   1.7018169
H   -0.8406901   0.3806187   1.6190358
H    0.4715476   0.4476956   2.3699399
O    5.0082938  -0.1364559  -1.0132271
H    4.7996403  -1.0398912  -0.7763314
H    5.9515673  -0.1428078  -1.1746150
O    1.2823799   3.1099250   0.4527952
H    0.7250688   2.5028291   0.9393032
H    1.1701324   3.9487428   0.8996022
O   -0.2472781  -3.0646958  -1.7102648
H   -0.4852625  -2.1503055  -1.8622684
H    0.6064851  -3.1632526  -2.1312473
O    1.3712044  -2.6604626   1.4634549
H    1.4643463  -2.1405119   2.2614694
H    0.4661072  -2.9706783   1.4838662
O    3.0416163   0.8106086   0.8246336
H    2.7083674   1.6891242   0.6429558
H    3.8061665   0.7219909   0.2558971
O    2.7545929   0.0104602  -2.9484749
H    3.5345319   0.1350857  -2.4080909
H    2.2141034   0.7798291  -2.7701665
O    0.8356294   2.1719598  -2.2464513
H    0.9844582   2.6468373  -1.4290208
H    0.6721145   2.8565259  -2.8948981
O    2.0323117  -0.4871345   3.2692858
H    2.6057570  -0.0609840   2.6325696
H    2.4798132  -0.3747104   4.1077097
O   -0.5983791  -0.1790067  -1.4047963
H   -0.3758247   0.7041659  -1.6986106
H   -1.2696351  -0.0468740  -0.7356120
O    3.9795618  -2.7641356  -0.3298913
H    3.5102242  -2.9632296  -1.1397895
H    3.3839558  -3.0404937   0.3663349
O   -1.3952448  -3.3956861   0.8814499
H   -1.8411666  -4.2335817   1.0036624
H   -1.0637528  -3.4292806  -0.0156765
O   -2.3313920  -0.6245869   0.8871233
H   -3.2554550  -0.5296908   1.1172394
H   -2.1706526  -1.5672387   0.9248277
O    1.5487493  -0.8961778  -0.2993197
H    1.4024613  -1.6013758   0.3590733
H    0.7042462  -0.5724787  -0.6656788
H    2.0760518  -0.1654523   0.0750838
46
   Energy =    -885.4241361      kJ/mol
O   -3.0325276  -0.7990255   0.3507196
H   -3.1304549  -1.6136260  -0.1419137
H   -2.7491169  -1.0780084   1.2211782
O   -2.1486706  -1.5087467   3.0941204
H   -1.2892905  -1.1191448   3.2538933
H   -2.7242258  -1.0901549   3.7339394
O   -2.0133300  -5.4278595   0.2570029
H   -2.3185888  -6.3255368   0.3867867
H   -1.7969690  -5.1188276   1.1365132
O    2.4897431  -1.0841280  -0.9605782
H    3.3395520  -0.7967448  -1.2938752
H    2.6359070  -1.9867575  -0.6781824
O    0.9858596   0.6471089   0.8933574
H    0.9204566   0.2440832   1.7588885
H    1.5862568   0.0800898   0.4097627
O    0.6419482  -0.6816123   3.4779631
H    1.0498155  -1.5281497   3.2966621
H    1.0993814  -0.3563420   4.2530795
O   -0.3656160  -2.3120638   0.3023008
H   -0.1947179  -3.0163197  -0.3227342
H    0.2208351  -2.4953277   1.0360179
O    2.6656265  -3.9168373  -0.0918613
H    3.3984680  -4.5065560  -0.2680043
H    1.9449979  -4.2672281  -0.6150936
O    1.4833122  -3.2381411   2.5542828
H    0.7752249  -3.8630098   2.7092111
H    1.9721582  -3.6074010   1.8190768
O    0.0708197  -0.6880920  -2.6065368
H    0.8932594  -0.9638110  -2.2022804
H   -0.3331939  -1.5019657  -2.9069264
O   -1.2950214  -4.3647076   2.9041929
H   -1.5587393  -4.7849789   3.7225304
H   -1.6354082  -3.4728836   2.9722957
O   -1.3695148  -3.0930292  -3.3995871
H   -2.1390500  -3.0931476  -2.8306698
H   -1.7264998  -3.1522869  -4.2855338
O   -3.3574858  -3.2938940  -1.2397160
H   -4.2778055  -3.5180805  -1.3761099
H   -3.0092163  -4.0174595  -0.7191273
O    0.2485118  -4.6549446  -1.4690546
H   -0.4506734  -5.0949334  -0.9859386
H   -0.1850214  -4.2933354  -2.2418023
O   -1.0002931   0.3396582  -0.5959979
H   -1.7566384  -0.1472766  -0.2178156
H   -0.2896830   0.4575747   0.0622685
H   -0.6669133  -0.0949372  -1.4035686
46
   Energy =    -885.3318353      kJ/mol
O   -3.3424323  -1.7586385  -1.2818836
H   -2.9766137  -2.5741685  -1.6238468
H   -4.2631621  -1.7814545  -1.5418592
O    1.5491169  -5.4384224  -1.9181077
H    2.3404194  -5.1484843  -1.4646460
H    0.9413809  -5.6691333  -1.2157683
O   -1.5106750  -2.0071221   0.9486378
H   -2.2308441  -1.9202427   0.3244105
H   -1.2185069  -1.1091334   1.1038971
O    3.8990162  -4.2967038  -0.5238849
H    3.4677882  -4.2054909   0.3255702
H    4.6606419  -4.8488004  -0.3479110
O   -0.9499109  -0.0813939  -1.7807081
H   -0.3785070  -0.6226273  -2.3251484
H   -1.7934733  -0.5330852  -1.7958311
O    2.2339996  -1.1633237   0.6676665
H    1.6860260  -0.3805652   0.7211957
H    2.7974243  -1.0099969  -0.0905517
O   -0.6266850  -5.9459811  -0.0332629
H   -0.9221875  -6.8391464   0.1421943
H   -0.6100701  -5.5258569   0.8264295
O   -1.7134241  -3.9857286  -1.9186490
H   -1.4698442  -4.7025490  -1.3332529
H   -1.2474328  -4.1727981  -2.7333320
O    0.1627435  -4.4444970  -4.1898948
H    0.2091690  -4.9334595  -5.0112422
H    0.6988149  -4.9501886  -3.5793584
O    2.3930859  -3.8256323   1.8887841
H    2.4028813  -2.8724561   1.8038694
H    1.4940691  -4.0344275   2.1418147
O    0.9091451  -2.0217373  -2.8382214
H    1.8612247  -1.9544557  -2.7684447
H    0.7633706  -2.7778617  -3.4064440
O   -0.5088340  -4.3085239   2.3711813
H   -0.9561542  -3.5252367   2.0514673
H   -0.8654890  -4.4469063   3.2483921
O   -0.0470101   0.6029966   0.8282622
H   -0.2042014   1.5094534   1.0918495
H   -0.3456833   0.5623487  -0.0800292
O    3.6255188  -1.7424538  -1.8592423
H    4.4236082  -1.4415160  -2.2932249
H    3.8594619  -2.5944036  -1.4914062
O    0.5343914  -2.6970385  -0.4141974
H    0.5461095  -2.5755845  -1.3823385
H    1.2357011  -2.1734360   0.0173009
H   -0.3431981  -2.4894668  -0.0414558
46
   Energy =    -885.2430066      kJ/mol
O   -2.8024725   1.0391317  -1.5099233
H   -2.0420995   1.2810644  -2.0382724
H   -3.0397354   1.8435684  -1.0490120
O   -0.5945260  -2.3105387  -0.6418224
H    0.0858910  -2.4409223   0.0183928
H   -0.1392199  -1.9017762  -1.3776626
O   -0.3874351   3.5057550  -0.5084086
H   -1.3362584   3.5902723  -0.4165261
H   -0.2589253   3.2174494  -1.4118555
O    0.6126296  -0.2994239   2.9805931
H    0.7539468   0.4061081   3.6115490
H    0.5367463   0.1454583   2.1366897
O    1.5454880  -2.5080691   1.3596398
H    1.7745801  -3.3199218   1.8115946
H    1.2498392  -1.9215661   2.0556694
O    0.9162942  -0.8437637  -2.7958951
H    1.2437835  -1.3478636  -3.5405328
H    1.6605440  -0.7905763  -2.1966333
O    0.1774200   0.7339971   0.3374982
H    1.0093290   0.4807449  -0.0620539
H    0.0309129   1.6309838   0.0378286
O    0.5913674   2.1881806   4.5248294
H    1.1366596   2.5362802   5.2300488
H    0.5838392   2.8802400   3.8638843
O    2.6615376  -0.5999151  -0.5365918
H    2.4902948  -1.2684262   0.1264467
H    3.5817240  -0.3686441  -0.4116041
O   -2.3223533  -0.0132762   2.4370743
H   -2.4628791   0.9228914   2.5774092
H   -1.4364608  -0.1738764   2.7615018
O   -0.3740125   1.7989651  -2.9767127
H   -0.4078896   2.0580341  -3.8973575
H    0.0725522   0.9525606  -2.9822464
O   -2.6325002   2.8899631   2.8020947
H   -3.0211053   3.1313679   3.6426666
H   -1.7693880   3.3032814   2.8096157
O   -3.2718903   3.4607587   0.0208032
H   -3.2340665   3.3066745   0.9645610
H   -4.0243735   4.0401047  -0.0974274
O    0.0297466   4.0733223   2.3535188
H    0.0522033   3.9122070   1.4104447
H    0.2702195   4.9950976   2.4449209
O   -2.4286331  -0.8039884   0.0975707
H   -1.6687675  -1.3613888  -0.1555982
H   -2.3427586  -0.4830104   1.0150588
H   -2.5492330  -0.0640632  -0.5270508
46
   Energy =    -885.1393314      kJ/mol
O    4.1220714   1.7571240   1.1628334
H    4.0996773   2.3188870   0.3883839
H    4.3369340   2.3499434   1.8827295
O   -0.9195392  -0.5389286   0.0590202
H   -0.2408141  -0.8746518   0.6442325
H   -0.6893334  -0.8897638  -0.8010793
O    2.4136124  -1.2866015  -3.4487470
H    2.6725014  -0.3678396  -3.5173345
H    2.9231711  -1.7303636  -4.1264463
O    3.8520951  -1.0384137   1.6594260
H    4.0821183  -0.1179706   1.5340264
H    4.6536447  -1.4426840   1.9909905
O    3.7573856   3.4756132  -1.2198666
H    4.2923222   4.2335465  -1.4548799
H    2.9159151   3.8483289  -0.9574514
O    0.0804780   1.7652400  -2.5037300
H   -0.3636523   0.9332667  -2.6662722
H   -0.6176109   2.3601652  -2.2306235
O    2.1170194  -1.1440806  -0.6068601
H    2.4459140  -1.3320117  -1.4857010
H    2.8718806  -1.2796541  -0.0344480
O   -1.5784426   3.7515427  -1.2893311
H   -1.9768620   3.2338313  -0.5899827
H   -2.2609935   4.3705274  -1.5478529
O    1.0247844  -0.7605890   2.4023424
H    0.8060911  -1.2798341   3.1759114
H    1.9539056  -0.9339357   2.2522230
O   -0.4430105  -1.0543324  -2.7902215
H    0.4484843  -1.2419924  -3.0832608
H   -0.9950336  -1.6315237  -3.3174519
O    0.5396355   1.9970667   1.6833785
H   -0.4068567   2.0058046   1.5422142
H    0.7063765   1.1720321   2.1387538
O    2.8772562   1.5495896  -3.3742753
H    1.9538701   1.7940962  -3.3157457
H    3.3216541   2.1458211  -2.7718885
O    1.1769690   4.2860271  -0.2025226
H    0.3102535   4.2856412  -0.6083000
H    1.0574278   3.8088664   0.6183786
O   -2.2755011   1.8593942   0.7795159
H   -1.9760132   0.9946355   0.4996041
H   -3.0912665   1.6896814   1.2502341
O    1.5511141   1.2789381  -0.5304442
H    1.8166981   0.3400616  -0.5431594
H    0.9586243   1.4899034  -1.2765240
H    1.1458926   1.5212071   0.3235388
46
   Energy =    -885.0900348      kJ/mol
O    0.0437890  -2.6630566   1.0052260
H   -0.5968575  -2.8091278   0.3094628
H    0.8771123  -2.5605325   0.5459740
O    1.2682512   0.9498364   2.6421894
H    0.9520974   1.8127911   2.3753429
H    1.9933724   0.7652685   2.0455444
O    0.2746978  -1.2148492  -2.3367380
H   -0.0223122  -0.6774944  -1.6026493
H    0.5707278  -0.5830876  -2.9917912
O   -2.6582428   2.9566450   1.5170736
H   -2.9365577   2.6982778   0.6386441
H   -3.3319992   3.5692378   1.8114096
O    0.2365505   3.5023803   1.6525158
H   -0.7138843   3.3918551   1.6349334
H    0.3741030   4.3175842   2.1345668
O    3.3119984   0.3802690   0.6525138
H    3.1349201  -0.4695270   0.2495980
H    4.2495965   0.3641522   0.8435674
O   -0.6009153   0.4823293  -0.1047068
H   -1.4081507   0.8992853  -0.4053227
H    0.0800396   1.1354835  -0.2645235
O   -3.2040067   1.5745514  -0.9508171
H   -3.3971069   1.8224816  -1.8547498
H   -3.5744950   0.6969971  -0.8586864
O    1.6118378   2.3452313  -0.7284689
H    1.3237246   2.9443496  -0.0400654
H    2.2875730   1.8099415  -0.3128996
O   -2.7972966   0.0698240   2.3170110
H   -3.1995108  -0.3239177   1.5430326
H   -2.7966121   1.0093515   2.1349702
O    2.4759740  -2.1183314  -0.6191976
H    3.0420925  -2.7855294  -1.0067643
H    1.8927406  -1.8559598  -1.3311325
O   -3.8634367  -1.1241650  -0.1470951
H   -4.6919044  -1.5996673  -0.0888704
H   -3.2471769  -1.7600635  -0.5100114
O   -1.8476946  -2.9182915  -1.2799155
H   -1.2307634  -2.4569989  -1.8477678
H   -2.0151881  -3.7458805  -1.7303527
O    1.1962052   1.3606066  -3.4862334
H    1.3944402   1.8317781  -2.6771897
H    1.6156304   1.8777543  -4.1736139
O   -0.4782030  -0.8064944   2.5508083
H    0.1981184  -0.1032042   2.5382411
H   -1.3721497  -0.4412178   2.4107444
H   -0.2749836  -1.5054218   1.9008945
46
   Energy =    -884.8991156      kJ/mol
O    1.7757478  -2.8557497   0.4460417
H    2.6450216  -3.2282228   0.2994877
H    1.3504252  -3.4685916   1.0455222
O   -2.3347354   1.8636220   0.3850416
H   -2.6044968   2.7809892   0.3460868
H   -1.7040438   1.7688191  -0.3284650
O    0.0398189  -4.7075367   1.9059467
H    0.2811500  -5.4119135   2.5071653
H   -0.8377418  -4.4456034   2.1836686
O   -3.8232166  -0.5746373   0.8577946
H   -4.0551719  -0.9767506   0.0209237
H   -3.4500556   0.2740829   0.6205687
O   -0.9782559  -4.5758278  -0.9280166
H   -0.4706410  -4.6949679  -0.1255305
H   -0.7396488  -3.7013216  -1.2348663
O   -2.6639522  -3.5475410   2.0630724
H   -3.3280090  -3.0678682   2.5578389
H   -3.1463191  -3.9470200   1.3394773
O   -0.8772864   0.2741274   2.3119323
H   -1.4106588   0.9240400   1.8547902
H   -1.3199067   0.1482606   3.1510366
O    1.3667878   0.0314498   0.3774573
H    0.8955661   0.1985029   1.1934809
H    1.5894175  -0.8985225   0.4153874
O   -0.3666109   1.1055659  -1.6191418
H    0.3205372   0.8077537  -1.0233342
H    0.1034087   1.5535288  -2.3221794
O   -4.5346115  -1.7222464   3.3727786
H   -4.4705759  -1.2204549   2.5604019
H   -5.4645038  -1.6967445   3.5975035
O   -1.3712770  -1.6149668  -1.3943513
H   -2.2978535  -1.6549111  -1.6303846
H   -1.1014055  -0.7281788  -1.6323171
O   -2.2054087  -0.5115511   4.6740445
H   -2.2703406  -0.3585268   5.6164980
H   -3.0452709  -0.9041152   4.4366080
O   -3.7781577  -4.6736296  -0.3909676
H   -2.8597406  -4.7575422  -0.6465452
H   -4.1558567  -5.5348925  -0.5682274
O   -4.2144280  -2.0604947  -1.6069191
H   -4.8784877  -2.0462072  -2.2958834
H   -4.2032122  -2.9681257  -1.3037174
O   -1.0847467  -1.8801844   1.0675176
H   -1.0639994  -1.0327453   1.5508417
H   -1.7605237  -2.4810248   1.4342624
H   -1.2169210  -1.7396212   0.1109835
46
   Energy =    -884.8779981      kJ/mol
O   -2.1334144   3.6484058  -0.1946188
H   -2.7198890   3.0530411   0.2716855
H   -1.9546497   4.3487391   0.4326194
O    1.9674321   3.7857303  -0.2782578
H    1.7907635   4.4630443   0.3743410
H    2.7128852   3.3008731   0.0753867
O   -2.3561664   3.3167069   3.4983442
H   -2.1963218   4.1940762   3.1511784
H   -2.9700039   2.9221709   2.8791543
O    2.4184627   0.0488030   1.8756158
H    1.6243388   0.1609573   1.3534665
H    2.1413538   0.2260601   2.7743047
O    4.0576010   2.2729790   1.0524635
H    3.6373850   1.4340253   1.2406831
H    4.9539026   2.0426659   0.8086387
O    1.3948433   5.6741527   1.9796915
H    1.7666399   5.0196710   2.5706840
H    1.9197962   6.4597972   2.1314758
O    0.0016248   2.3251940   1.9915877
H    0.7920411   2.6715000   2.4053092
H   -0.7185668   2.7190146   2.4836046
O    1.6549228   0.8733129   4.6363578
H    1.9971552   0.4249597   5.4094734
H    0.7067522   0.8839252   4.7656295
O    2.4825107   3.3741611   3.3122050
H    2.3458201   2.6601845   3.9346231
H    3.1273452   3.0322690   2.6932143
O   -0.0466213   0.0577408   0.0502498
H   -0.1145415  -0.7143121  -0.5111524
H   -0.6714410  -0.1040763   0.7568379
O   -1.5195258   5.6412470   1.8690521
H   -0.5667780   5.7230100   1.9069703
H   -1.8355942   6.5431302   1.8184670
O   -1.9348510  -0.4199625   2.2266611
H   -1.6435096  -0.0275972   3.0494739
H   -2.2145321  -1.3027945   2.4679851
O   -3.7191969   1.7743344   1.3852048
H   -3.2470225   0.9655954   1.5822934
H   -4.6116394   1.4892488   1.1899516
O   -1.2959541   0.9558352   4.8061900
H   -1.7338180   0.7906830   5.6409662
H   -1.6389245   1.8018414   4.5189688
O   -0.0428715   2.4325556  -0.7812213
H   -0.8533820   2.9073454  -0.5169618
H    0.7576450   2.9319671  -0.5323296
H   -0.0255525   1.5288502  -0.4135228
46
   Energy =    -884.8011988      kJ/mol
O   -2.0204314   4.3041278  -2.7448723
H   -1.7911116   5.1126956  -3.2025642
H   -2.6060879   4.5845629  -2.0418688
O   -2.9048624  -0.6467346  -3.9186358
H   -3.1423683  -0.9337150  -4.8001598
H   -3.2329666   0.2504909  -3.8621978
O   -0.4697220  -0.3145609  -2.3194404
H    0.2806050  -0.7262363  -2.7476741
H   -1.2096490  -0.5075908  -2.8948522
O   -0.4073990   1.9811012   1.7344084
H    0.3206755   2.4516564   2.1397929
H   -0.4361646   2.3116200   0.8367553
O   -0.9417550   2.2142924  -1.0938717
H   -0.6729237   1.4847365  -1.6518406
H   -1.1694537   2.9132977  -1.7065675
O   -3.7982716   1.9714378  -3.2890998
H   -4.5515398   2.1611031  -2.7301138
H   -3.2733714   2.7712307  -3.2633624
O   -5.5822867  -1.9471920   0.6741302
H   -6.1672343  -2.6717474   0.8948268
H   -4.8382179  -2.0508283   1.2669813
O   -3.5713054  -0.9215508  -1.1349237
H   -4.3625900  -1.3569027  -0.8183978
H   -3.6130453  -1.0110411  -2.0868168
O   -3.8286432   4.4421111  -0.5313090
H   -4.6112335   3.9292673  -0.7322941
H   -4.1344531   5.1197378   0.0713132
O   -3.1855904   1.2171279   2.2606693
H   -3.1268695   0.2763293   2.4258997
H   -2.2917118   1.5375577   2.3796527
O   -0.9108658  -0.7647427   0.6138730
H   -0.5340307   0.0515681   0.9417194
H   -0.7837024  -0.7237699  -0.3337567
O   -3.1104179  -1.7418924   2.2032751
H   -2.3842723  -1.5809415   1.6010636
H   -2.7562190  -2.3547094   2.8473634
O   -5.9665892   0.9616135   0.9768942
H   -5.3055985   1.1851258   1.6318635
H   -5.9442226   0.0060081   0.9303188
O   -5.9288755   2.5999301  -1.3676509
H   -6.8287455   2.7946240  -1.6287627
H   -6.0188394   2.0161227  -0.6147056
O   -3.1717490   1.3434693  -0.2697665
H   -2.3331108   1.6963430  -0.6224021
H   -3.3836116   0.4752069  -0.6614554
H   -3.1554092   1.2982436   0.7048479
46
   Energy =    -884.7309222      kJ/mol
O   -0.8618345   2.2422309  -1.5357218
H   -1.0115221   2.3773072  -2.4712427
H   -0.3426802   1.4396107  -1.4895604
O    2.1441297  -2.8271898   1.9605020
H    1.8771610  -2.4552422   2.8008793
H    2.5035346  -3.6860523   2.1819393
O   -2.1558446   1.8258984   1.0209715
H   -2.0044462   2.6834890   1.4177941
H   -1.9012520   1.9373034   0.1052080
O    0.9581007  -1.5293355   4.1999097
H    0.0042596  -1.6015874   4.2285103
H    1.1429336  -0.6575632   4.5487666
O    0.7357229   3.6664054   0.5836415
H    1.2437526   2.9565580   0.9759089
H    0.3653804   3.2847287  -0.2119844
O   -1.0323743   2.2193061   4.4783420
H   -1.1409854   2.9779643   3.9051992
H   -1.8150942   1.6900909   4.3262498
O   -0.5679853  -1.9710816   1.1580747
H    0.2653768  -2.3938197   1.3645968
H   -1.1468148  -2.2173746   1.8792871
O    0.6338522  -0.0561381  -0.7748568
H    0.1707236  -0.8457174  -0.4957014
H    1.5445253  -0.2115824  -0.5251311
O    3.2662921  -0.6069733   0.4848695
H    3.0693848  -1.4276426   0.9360687
H    4.1393209  -0.7397999   0.1160484
O   -3.3501306   0.5467600   3.3675875
H   -3.1796795   0.9350160   2.5096510
H   -4.2771045   0.7209555   3.5295337
O    1.9342260   1.3997442   2.0167494
H    2.5424617   0.7656405   1.6375225
H    2.1093423   1.3670143   2.9570229
O   -1.9378301  -1.9569205   3.7364083
H   -2.4980793  -1.1823465   3.6916054
H   -2.4317908  -2.5794050   4.2696690
O   -1.3893875   4.2639288   2.4215427
H   -0.6125369   4.2441702   1.8630052
H   -1.6043983   5.1931427   2.5001759
O    1.6256668   1.2442056   4.8817701
H    2.0191797   1.5806763   5.6866219
H    0.7576873   1.6462557   4.8531588
O   -0.3723660   0.4034618   2.0698731
H    0.5309734   0.7701864   2.0289278
H   -1.0123318   0.9862385   1.6193171
H   -0.4036818  -0.5029263   1.7097820
46
   Energy =    -884.6040599      kJ/mol
O   -2.9562725  -2.9559564   0.6016162
H   -2.3326516  -3.3745799   0.0085710
H   -2.5902179  -3.0990137   1.4741927
O   -2.5935492   0.1962585  -1.8057875
H   -1.8031910   0.7351618  -1.8335076
H   -2.3966595  -0.5473030  -2.3751749
O    0.9790256  -0.1658404   4.6886491
H    1.6760809  -0.2095245   5.3429097
H    0.9584343   0.7528687   4.4214396
O   -1.0426133  -4.0907875  -1.2701150
H   -0.1824094  -3.7840830  -0.9840505
H   -0.9245960  -5.0283596  -1.4213822
O   -1.8646064  -2.1662677  -3.3225419
H   -2.2833286  -2.5350109  -4.1000709
H   -1.7275914  -2.9171723  -2.7452894
O    0.0217937   1.5507916  -1.8380516
H    0.3735138   2.2744344  -2.3562072
H    0.4355747   0.7698822  -2.2052260
O    0.0670406   1.1436651   1.0274705
H    0.2964846   0.2242200   1.1609892
H    0.1201824   1.2687641   0.0801704
O    1.4037099  -2.8313397  -0.3514331
H    1.2388157  -2.4201474   0.4968488
H    2.3100470  -3.1340579  -0.2988393
O    0.8573974  -1.0578063  -2.6702342
H    1.0952548  -1.6130417  -1.9279481
H    0.0705955  -1.4652854  -3.0318347
O   -2.5676876   0.7094036   2.1915163
H   -2.4074862   0.3336207   3.0569491
H   -1.7003196   0.9618290   1.8755966
O    0.4276388   2.4007486   3.6031039
H    0.3992434   2.2145129   2.6648283
H    0.6157050   3.3376049   3.6558545
O    0.5713613  -1.5774763   2.1150565
H   -0.1839856  -2.0969581   2.3897220
H    0.8923434  -1.1759701   2.9222830
O   -1.9074871  -0.6174500   4.7289177
H   -2.3615657  -0.3337980   5.5221424
H   -0.9870366  -0.4140608   4.8940088
O   -1.7804092  -3.0844572   3.2117873
H   -1.9626636  -2.3611990   3.8113973
H   -1.8059219  -3.8656935   3.7639378
O   -3.5237127  -0.5784749   0.3261850
H   -3.1799388  -0.2435639  -0.5234265
H   -3.3331660  -1.5292045   0.4356876
H   -3.1796892  -0.0591493   1.0772738
46
   Energy =    -884.5141950      kJ/mol
O   -2.2404922  -4.1757863   3.9408855
H   -2.3792518  -4.6801574   3.1395075
H   -2.1593895  -4.8362560   4.6286743
O    0.1093121  -1.8580900  -1.5747570
H    0.6139173  -1.3670762  -0.9265825
H   -0.6685800  -1.3223557  -1.7287826
O    2.1230637  -2.4711114   2.5013696
H    2.8659012  -2.7254533   3.0485020
H    1.4164136  -2.2967342   3.1227306
O    0.5363990  -4.6583897  -1.6374765
H    0.4593340  -3.7135523  -1.7686044
H    1.2727010  -4.9178526  -2.1910013
O   -3.8734070  -1.7778822   3.6567238
H   -3.4702277  -2.6332401   3.8038993
H   -4.8022085  -1.9157906   3.8415486
O   -1.3203609  -0.1005215   1.0932018
H   -0.3659395  -0.0720718   1.0290017
H   -1.5103785   0.2106349   1.9780330
O    0.0444359  -4.0706644   1.1829260
H    0.8111298  -3.6523975   1.5741863
H    0.3251282  -4.3065068   0.2989342
O   -2.9826780  -5.4574260   1.4773246
H   -2.6615360  -5.5351750   0.5791742
H   -3.9315663  -5.5562969   1.4019141
O   -2.2201220  -5.4604259  -1.3912173
H   -1.2917044  -5.2995181  -1.5585514
H   -2.4495202  -6.1769777  -1.9826405
O    1.4806104  -0.4067482   0.5795561
H    2.2066587   0.1995233   0.4341599
H    1.8183982  -1.0369591   1.2156261
O   -3.4121108  -2.9256601  -0.7317365
H   -3.0570698  -3.6879450  -1.1885942
H   -3.1902850  -2.1841709  -1.2946205
O   -0.2606108  -2.0123943   3.9422636
H   -0.8870621  -2.7340691   3.9932107
H   -0.7923595  -1.2249859   4.0566428
O   -2.0301421   0.3926993   3.8296834
H   -2.7841164  -0.1952152   3.8712822
H   -2.2372608   1.0921884   4.4490930
O   -2.4314354  -0.3326152  -1.6377788
H   -2.2565715  -0.0111840  -0.7534961
H   -2.7895761   0.4241444  -2.1013534
O   -1.9105421  -2.5524112   1.2302550
H   -2.5015929  -2.7426404   0.4774885
H   -1.1303230  -3.1384310   1.2252980
H   -1.6480302  -1.6127208   1.2462297
46
   Energy =    -884.3488768      kJ/mol
O   -3.2531880   2.2465199   3.0838980
H   -2.3869112   1.9151503   3.3197154
H   -3.0794163   3.0745974   2.6367488
O    1.4823164   2.6413866  -0.8597448
H    2.1255572   3.3127292  -1.0864419
H    1.1018885   2.9428283  -0.0349668
O    1.6186680  -0.2343196  -1.1945619
H    2.5177445  -0.5620390  -1.2051730
H    1.7090209   0.7089359  -1.0605597
O   -2.6482182  -2.1682326   0.7727111
H   -3.0341421  -2.9747717   1.1138982
H   -3.2335572  -1.4750350   1.0771888
O   -0.4730107   1.1688070   3.3534996
H   -0.2942920   0.4545975   2.7420949
H   -0.0325540   0.9079118   4.1620680
O   -0.2573588  -0.5651053   1.0040265
H   -0.8502347  -1.3075964   0.8897624
H    0.3811240  -0.6573063   0.2971391
O   -5.3907579   0.9109540  -1.4020920
H   -6.1384548   0.6899283  -1.9570228
H   -4.6879886   0.3375755  -1.7073846
O   -1.1752417   2.1497409  -1.9692780
H   -0.2957933   2.4530979  -1.7447867
H   -1.0300730   1.3914073  -2.5347048
O   -2.5900925   4.5436338   1.3411846
H   -3.0164955   4.2187580   0.5484127
H   -2.8996357   5.4450658   1.4275241
O   -4.0671478   0.3235492   1.1220407
H   -4.0759722   0.9843093   1.8142614
H   -4.7276485   0.6222364   0.4972399
O   -0.4786738  -0.4196489  -3.2390522
H    0.3159418  -0.4978507  -2.7114900
H   -0.2245602  -0.7406802  -4.1040472
O   -2.9188864  -0.5913826  -1.7156462
H   -2.1550616  -0.7158096  -2.2786212
H   -2.8433159  -1.2785853  -1.0539115
O   -3.6781930   3.2703753  -0.9905674
H   -2.9430200   3.0723707  -1.5703657
H   -4.3431411   2.6201377  -1.2161475
O    0.1218115   3.4160464   1.5092793
H    0.0020434   2.7637691   2.1992367
H   -0.7165879   3.8754347   1.4656886
O   -1.8189691   1.2921643   0.3523235
H   -1.6917943   1.5969432  -0.5658932
H   -2.7410227   1.0138509   0.5089898
H   -1.1905082   0.5813133   0.5801689
46
   Energy =    -884.2542801      kJ/mol
O    0.4015501  -2.9558087   0.9991971
H    0.7108214  -2.8244075   1.8952642
H    0.6581826  -2.1576923   0.5376766
O   -3.4853853   1.5470430   0.2769405
H   -3.9178422   0.8496181   0.7693131
H   -4.1221448   2.2613353   0.2637054
O    0.1354088  -2.6224272   3.9149541
H    0.5737418  -2.9602708   4.6957083
H   -0.7318707  -3.0265828   3.9332760
O   -4.6557569  -0.6397207   1.6967346
H   -4.5736991  -0.7099644   2.6476203
H   -5.1192480  -1.4356179   1.4367828
O   -1.8181959  -4.8880424   0.2736569
H   -2.1635120  -4.2585289  -0.3590522
H   -0.9298494  -4.5821293   0.4556155
O   -2.7102664  -3.2276847   3.3966289
H   -3.2991116  -3.9136874   3.0827613
H   -3.2796975  -2.6208737   3.8692597
O   -0.8452478   1.6480682   1.5442574
H   -0.5096967   2.5394156   1.6378341
H   -1.7183341   1.7589420   1.1683868
O    0.0736132  -0.4366895  -0.3561854
H   -0.5820898  -0.3463756  -1.0473787
H   -0.0966553   0.2978988   0.2330853
O   -2.4649144   0.0066711  -1.9881693
H   -2.5563560   0.4224621  -2.8452619
H   -2.8333279   0.6410255  -1.3735823
O   -4.0146109  -0.9270213   4.5359443
H   -3.1587497  -0.5107292   4.4356757
H   -4.3639472  -0.5637104   5.3494679
O   -3.1519603  -2.4868775  -0.7624847
H   -4.0806708  -2.5566545  -0.5423044
H   -3.0883483  -1.6854701  -1.2816677
O   -1.3853102  -0.0390593   3.8928912
H   -1.1271200   0.5129237   3.1549861
H   -0.7295063  -0.7357726   3.9119440
O   -4.1722854  -5.2323989   1.8904059
H   -4.3722019  -6.1484362   2.0821360
H   -3.3809061  -5.2671754   1.3534137
O   -5.6566058  -3.1053587   0.5484438
H   -5.3117134  -3.8903174   0.9735793
H   -6.5497454  -3.3411253   0.2983097
O   -1.9265296  -1.9643057   1.3699597
H   -2.3200397  -2.3998478   2.1494714
H   -1.0087007  -2.2614823   1.2234609
H   -2.4743707  -2.0997948   0.5739078
46
   Energy =    -884.2092840      kJ/mol
O   -3.3141845   2.2606175   3.2590776
H   -3.8526332   2.5669473   3.9885200
H   -3.1308831   3.0492305   2.7488411
O    1.3952104   2.9153877  -0.9325727
H    2.1234193   3.5203445  -1.0725376
H    1.0822652   3.1170140  -0.0509473
O    1.3800889  -0.0170819  -1.2625860
H    1.0235109  -0.3404684  -0.4354678
H    1.5552882   0.9099151  -1.1018596
O   -2.6951120  -2.2209858   0.7592469
H   -3.1520267  -3.0059215   1.0608363
H   -3.2594984  -1.4966979   1.0289250
O   -0.6497062   0.9805942   3.4088562
H   -0.3171833   0.9251166   4.3045135
H   -1.5346872   1.3323935   3.5031809
O   -0.2322746  -0.7035598   1.0845457
H   -0.2494840  -0.3473579   1.9726196
H   -0.9078731  -1.3813633   1.0851057
O   -5.2759213   0.8880428  -1.4051462
H   -6.0214607   0.6816653  -1.9685559
H   -4.5723829   0.3217415  -1.7216707
O   -1.1248423   2.1705868  -2.1331905
H   -0.2617963   2.5199057  -1.9118780
H   -0.9421895   1.4245804  -2.7041229
O   -2.5831118   4.3573874   1.4209832
H   -2.7222195   5.3042145   1.4253128
H   -2.9346520   4.0673985   0.5794506
O   -3.8808893   0.4300834   1.0873702
H   -3.9739705   1.0648174   1.7975110
H   -4.5454385   0.6864368   0.4482235
O   -0.4943655  -0.3999866  -3.4095813
H   -0.1357599  -0.7765856  -4.2129656
H    0.2361022  -0.4141252  -2.7914646
O   -2.8195114  -0.6079101  -1.7271492
H   -2.0891958  -0.7148561  -2.3362903
H   -2.7280047  -1.3362274  -1.1131202
O   -3.5619269   3.2529248  -1.0215284
H   -2.8223276   3.0411924  -1.5907502
H   -4.2321376   2.6091415  -1.2500277
O    0.1833643   3.3094098   1.6408358
H   -0.6758520   3.7262761   1.5790205
H    0.0598624   2.5978923   2.2688020
O   -1.6174432   1.2451652   0.1905192
H   -1.4622923   1.5019376  -0.7380183
H   -2.5550106   1.0231800   0.3450369
H   -1.0308996   0.5128422   0.4585774
46
   Energy =    -884.2079429      kJ/mol
O    2.2093313  -1.2337543  -4.1972643
H    1.3432505  -1.3070616  -3.7967879
H    2.7496250  -1.8601617  -3.7160703
O    5.3354653   1.3266871  -2.7949405
H    5.2506142   1.7795916  -1.9561741
H    5.7897609   0.5116727  -2.5822944
O   -0.1913792   1.6233972   0.4766804
H   -0.6004483   1.9225464   1.2884830
H    0.5979100   2.1583460   0.3948052
O    3.8924485  -2.5848432  -2.1096012
H    3.7205660  -3.2531280  -1.4465001
H    3.5221981  -1.7823084  -1.7425811
O    6.4907249  -1.2124487  -1.8908711
H    7.2837146  -1.6430604  -2.2096064
H    5.7831564  -1.8160934  -2.1162846
O    4.9691889   2.4554605  -0.0286062
H    5.6540036   2.9929792   0.3688277
H    5.0925699   1.5876541   0.3555036
O    2.8296108   0.1056400  -1.2589572
H    3.5308968   0.0801166  -0.6082670
H    2.0664404  -0.2483214  -0.8027407
O    3.0349875  -2.3973664   1.0681027
H    2.1529853  -2.0907181   0.8586028
H    2.9197222  -2.9475678   1.8425984
O    5.1099554  -0.3277085   0.6102728
H    4.5781523  -1.0515165   0.9406341
H    5.6823307  -0.7295921  -0.0429709
O    1.4295816   2.5875844  -2.9095797
H    0.5529919   2.2181284  -2.8049655
H    1.6940460   2.8318512  -2.0228759
O    2.1462191   3.2851594  -0.1414058
H    2.1728614   4.2246130   0.0390612
H    3.0585082   3.0030540  -0.0781887
O   -0.3890156  -1.3615395  -2.8275161
H   -1.0831711  -1.8921771  -3.2179302
H   -0.7605587  -0.4810986  -2.7762255
O   -1.2048645   1.3720600  -2.2412260
H   -2.0280210   1.8216118  -2.4314046
H   -1.0672080   1.5103740  -1.3043316
O    0.5499881  -1.2131505   0.0377124
H    0.1473661  -1.4041367  -0.8092062
H    0.1722793  -0.3734568   0.2986759
O    3.1205904   1.0682405  -3.9033979
H    2.7971143   0.1499235  -3.9685344
H    2.4553399   1.6499309  -3.4895579
H    3.9727262   1.1112013  -3.4298954
46
   Energy =    -884.1048695      kJ/mol
O   -1.2357876  -0.5269287  -1.0226217
H   -1.9012376  -1.2130465  -1.0702649
H   -1.7339691   0.2829084  -0.9138544
O    1.0730749   1.6654331   1.5453346
H    1.2145565   1.7163169   2.4904510
H    0.3130954   2.2249038   1.3863535
O   -5.1084981   0.0508826   0.6187829
H   -6.0342728   0.2853518   0.5570048
H   -4.9662867  -0.1203769   1.5495339
O    0.0665258  -0.7085492   5.1160980
H    0.4606434  -1.1212096   5.8843649
H    0.5727551   0.0935533   4.9887611
O    1.1426401   1.9344836   4.5161188
H    1.8318316   2.4330099   4.9546824
H    0.3885502   2.5236713   4.5085393
O   -1.2683520   3.4146783   1.1578737
H   -1.8519267   2.8313382   0.6730994
H   -1.1394455   4.1629298   0.5753328
O   -1.9813311   0.4546744   1.8723796
H   -2.2224951  -0.4646477   1.7604063
H   -2.0901567   0.6185845   2.8089381
O   -2.5519112   0.7230467   4.7813025
H   -1.7698650   0.2348338   5.0380187
H   -2.2624606   1.6342523   4.7391850
O   -1.3637657   3.3535873   4.0774007
H   -1.4253833   3.4382207   3.1261427
H   -1.6765958   4.1932727   4.4134318
O    0.0207346  -2.1883357   2.5803540
H   -0.9003488  -2.4172756   2.4577033
H    0.0489439  -1.7578591   3.4346054
O   -3.0493590   1.8284689  -0.6583073
H   -3.7021149   1.3352841  -0.1617897
H   -3.5328113   2.1816937  -1.4048710
O   -2.7534800  -2.4819107   1.9420077
H   -3.1227973  -2.5723710   1.0637863
H   -3.4790512  -2.1570136   2.4747737
O   -3.7482208  -2.1301677  -0.8131245
H   -4.3676240  -1.4699631  -0.5027686
H   -4.2605060  -2.6792564  -1.4063502
O   -4.6724486  -0.7854018   3.4376990
H   -4.0538020  -0.2730902   3.9579533
H   -5.3391190  -1.0648334   4.0648512
O    0.5272196  -0.6150610   0.7204417
H    0.3132688  -1.2271146   1.4496887
H   -0.1848109  -0.5956031   0.0534937
H    0.7240118   0.2801625   1.0551555
46
   Energy =    -884.0659235      kJ/mol
O   -1.1280880   1.0165532  -4.1938862
H   -0.9240877   0.9861670  -5.1283977
H   -0.6094872   1.7478580  -3.8590760
O   -3.2208447  -0.8904875   2.3939937
H   -3.6180297  -1.4804547   3.0343327
H   -3.7805859  -0.1143144   2.4038089
O    1.2638170  -1.1352662   0.0716948
H    0.7602869  -1.2449545  -0.7347029
H    1.9333832  -1.8178062   0.0308102
O    0.2149596   2.8524335   2.2429051
H    0.6715519   3.1113615   3.0431120
H    0.0276900   1.9218208   2.3643195
O   -3.5375842   2.2481356  -2.8644690
H   -2.8581571   1.8274963  -3.3910548
H   -3.1429868   3.0714242  -2.5775194
O   -2.8287484  -0.6462807  -0.4950281
H   -2.9445476  -0.8889135   0.4234332
H   -3.6752814  -0.2839587  -0.7557114
O    1.0718416   1.7302416  -0.4385371
H    1.0877042   2.1531041   0.4198258
H    1.3593852   0.8333165  -0.2691403
O    0.1899571   3.2105244  -2.8640315
H   -0.4766612   3.7696647  -2.4654926
H    0.6665682   2.8395255  -2.1217020
O   -2.1504988   4.5699239  -1.6519547
H   -2.2666286   4.3424647  -0.7296600
H   -2.3483011   5.5052788  -1.6948114
O   -0.5750312   0.1682872   1.9073644
H   -1.3513835  -0.3249619   2.1716252
H   -0.0370207  -0.4667140   1.4349563
O   -2.3464429   3.1995848   0.9080231
H   -1.6322574   3.1903990   1.5449735
H   -3.0731132   2.7675982   1.3565642
O   -0.4844280  -1.0243215  -2.1742864
H   -1.3543811  -1.1672582  -1.8019936
H   -0.6356945  -0.4460939  -2.9216970
O   -5.2274066   0.9367006  -1.0092403
H   -6.0536798   0.7007363  -1.4304822
H   -4.7478941   1.4243878  -1.6786283
O   -4.6542544   1.6200696   1.7499423
H   -5.4116645   1.9982010   2.1962582
H   -4.9580788   1.4592435   0.8568147
O   -1.4483048   1.4905915  -0.7059387
H   -1.8235467   2.1350071  -0.0765678
H   -0.4791201   1.4266290  -0.6122617
H   -1.8719058   0.6164454  -0.6131143
46
   Energy =    -883.9676129      kJ/mol
O   -0.5782623  -2.1545590   0.7704019
H   -0.0854764  -1.3457227   0.6332989
H   -0.8703553  -2.4084682  -0.1048483
O   -5.9393097  -0.5091180  -0.5487911
H   -6.7481452  -1.0111591  -0.6467252
H   -5.3946353  -0.7862167  -1.2852674
O   -5.1885565   2.3318928  -0.5506788
H   -5.5641111   1.4529702  -0.5026682
H   -5.9462950   2.9164241  -0.5532887
O   -1.1801045   1.4839333   2.8552465
H   -0.9516460   1.8651548   3.7027889
H   -1.4739451   0.5971191   3.0627784
O   -2.0589387  -1.3161952   3.0871742
H   -2.0747416  -1.9764443   3.7797582
H   -1.5534664  -1.7204423   2.3822392
O   -3.7610162   0.0302560   1.2192443
H   -3.4365371  -0.5932877   1.8686731
H   -4.5398923  -0.3884264   0.8533094
O    1.1604636   2.3258571  -1.6941346
H    1.9849865   2.7715765  -1.8873896
H    0.5037620   3.0219151  -1.7040074
O   -3.0265484   1.8117786  -2.3724760
H   -2.4336745   2.5626758  -2.3500007
H   -3.8031392   2.1053086  -1.8964528
O   -1.4308105  -2.4441487  -2.1304622
H   -1.1328467  -3.2039243  -2.6302720
H   -0.9017181  -1.7180125  -2.4600662
O    0.1287628   0.7001450   0.4140637
H    0.5917909   1.3537413  -0.1096424
H   -0.0900641   1.1555568   1.2268159
O   -1.1643193   4.0179020  -1.5235262
H   -1.2562910   4.9685644  -1.5838051
H   -1.5918147   3.7876220  -0.6988626
O   -2.5571407   2.9526482   0.7296332
H   -2.2877728   2.4787350   1.5162071
H   -3.4646290   2.6842753   0.5871823
O   -0.1728463   0.0192671  -2.9652914
H    0.3546924   0.7347968  -2.6109310
H   -0.1949712   0.1820171  -3.9080927
O   -4.0608484  -1.0432234  -2.6678312
H   -3.2811881  -1.5840556  -2.5434057
H   -3.7194290  -0.1833333  -2.9125212
O   -2.1041859   0.2240972  -0.6215230
H   -1.2338910   0.4729330  -0.2570326
H   -2.7622413   0.0966328   0.0876325
H   -2.4129018   0.8760953  -1.2786217
46
   Energy =    -883.9055507      kJ/mol
O   -1.4675202  -0.5785683   3.3467197
H   -1.9455341  -0.1801920   4.0738032
H   -1.7428215  -0.0803891   2.5773837
O   -0.3864662  -5.7744606  -0.7892154
H    0.1777275  -5.5250298  -0.0575590
H   -0.2200375  -6.7087883  -0.9124409
O    1.1696298  -0.5457787   2.0456500
H    1.1603778   0.2881045   1.5761773
H    0.4003053  -0.5094991   2.6136948
O    0.9352604  -3.7208443  -2.5247193
H    1.7369641  -3.4809482  -2.0604217
H    0.5809944  -4.4571172  -2.0264732
O   -1.8071979   0.6712058   0.7879635
H   -1.0185214   1.1325425   0.5033426
H   -1.8924441  -0.0584896   0.1746699
O    1.5446803  -0.1106652  -1.8781332
H    0.8762865  -0.4637350  -2.4650256
H    2.1462834  -0.8407121  -1.7333697
O    1.1397911  -4.4431052   1.2783706
H    1.9405165  -4.0651529   1.6414712
H    0.4628089  -4.2334019   1.9214654
O   -1.2027191  -3.2573680   2.2888406
H   -1.9352579  -3.5119810   1.7281176
H   -1.4802118  -2.4318060   2.6854468
O   -2.7984397  -4.3096346   0.0271149
H   -2.1337184  -4.9272316  -0.2771396
H   -3.6253468  -4.7821741  -0.0665994
O    3.2448847  -2.4796742  -1.1884471
H    4.1139682  -2.5565691  -1.5816805
H    3.4074363  -2.4832126  -0.2453587
O   -1.7467622  -1.7901711  -0.8013757
H   -2.2223179  -2.6132884  -0.6910311
H   -1.5525066  -1.7493163  -1.7375631
O    3.2989657  -2.4818224   1.7581600
H    2.7380332  -1.7452337   2.0003235
H    4.0524946  -2.4118920   2.3439544
O    0.9336831   1.6830402   0.2478621
H    1.2409932   2.5747428   0.0857567
H    1.1859760   1.1963292  -0.5365562
O   -0.6222511  -1.5163027  -3.4317677
H   -0.8278482  -1.4885482  -4.3660111
H   -0.1132237  -2.3192569  -3.3221917
O    0.5262751  -2.1371461   0.2048396
H    0.6635865  -3.0339242   0.5641726
H   -0.3654794  -2.0420347  -0.1797556
H    0.6952850  -1.4544655   0.8812777
46
   Energy =    -883.8510492      kJ/mol
O    1.4027626  -0.3950147  -0.9396277
H    0.9330853  -1.1785859  -1.2247079
H    0.7137624   0.2153123  -0.6776526
O    2.9710177   1.8238868   1.9615935
H    2.2690864   2.4289833   1.7228426
H    2.9587983   1.8082658   2.9183892
O   -4.1379494  -0.9843106   0.0809778
H   -3.7291643  -0.6861902  -0.7313462
H   -5.0708460  -0.8100271  -0.0422316
O    1.0215998  -0.7639432   5.2162464
H    0.9671809  -1.2690189   6.0272879
H    0.1421869  -0.4055790   5.0976748
O    2.7474982   1.5849756   4.8392788
H    2.3289163   0.7573625   5.0752810
H    3.4214345   1.7115557   5.5068404
O    0.6062800   3.5044229   1.3908612
H    0.3555356   3.4406712   2.3122266
H    0.5610022   4.4399440   1.1943887
O   -0.7333327   1.2961276   0.0493110
H   -0.3647659   2.0700389   0.4748354
H   -1.0860690   0.7724095   0.7684409
O   -1.5168420   0.4429638   4.5366541
H   -2.3487787   0.5513285   4.9970775
H   -1.7609372   0.0936542   3.6797693
O    0.1252341   2.8789611   4.1382839
H    0.9566682   2.5877950   4.5121702
H   -0.4705402   2.1429137   4.2766257
O    1.8425117  -1.9676711   2.7007718
H    1.0791028  -2.4026868   2.3215364
H    1.5303594  -1.6213120   3.5365035
O   -2.2028411  -0.1599403  -2.0065861
H   -2.3602648   0.3054779  -2.8278381
H   -1.7683346   0.4828698  -1.4463624
O   -0.4169999  -3.1071562   1.3179195
H   -0.7571099  -3.9809289   1.5094861
H   -0.4489669  -3.0414772   0.3637100
O   -0.5585683  -2.5524212  -1.5328883
H   -1.2149497  -1.9037638  -1.7863803
H   -0.5375194  -3.1701606  -2.2635087
O   -1.9390556  -0.6438364   1.9124462
H   -1.4601800  -1.4591236   1.7646751
H   -2.7495272  -0.7483458   1.4143851
O    2.8580438  -0.4521936   1.0527958
H    2.3250913  -0.4602767   0.2354330
H    2.9419569   0.4510439   1.4123875
H    2.4954103  -1.0665542   1.7185612
46
   Energy =    -883.8470902      kJ/mol
O   -2.5934932  -1.6578356   1.9121526
H   -3.5277010  -1.8653330   1.9049564
H   -2.4893335  -0.9979002   1.2269611
O    1.4191836  -2.6676843  -1.4885970
H    2.2725372  -2.4672669  -1.1045765
H    0.9147136  -3.0446316  -0.7679917
O    0.0733248  -0.2344436  -2.3248559
H   -0.1393032  -0.2696347  -3.2572733
H    0.5103971  -1.0670580  -2.1471698
O   -0.6818051   2.7278940   0.8812076
H   -0.2889300   2.2947406   1.6387553
H   -1.0864514   3.5175071   1.2398493
O   -1.8702905   0.2042012  -0.1220659
H   -1.6189111   1.0865793   0.1500894
H   -1.3539299   0.0405569  -0.9110168
O   -0.0944230  -2.8721158   1.1146940
H   -0.9973256  -2.6523005   1.3433847
H    0.3014404  -3.1488248   1.9408753
O    3.5754233   1.1729565   3.2309231
H    3.9823901   1.8316057   3.7934269
H    3.7896643   1.4523982   2.3410555
O    3.3616192  -1.1990422   0.4110892
H    3.7549675  -0.3333757   0.3026923
H    3.6540291  -1.4886167   1.2750882
O   -0.7103178  -1.0394665   4.1261565
H   -1.4227944  -1.2440657   3.5208735
H   -0.1488754  -1.8142103   4.1060143
O    0.7286471   0.9518642   2.7015462
H    0.2923198   0.3627193   3.3166706
H    1.6092186   1.0627085   3.0595388
O    1.5338692   1.9007345  -0.8925028
H    0.8165875   2.3048457  -0.4045967
H    1.1057563   1.2640965  -1.4645716
O    4.0403077   1.6365178   0.4074169
H    4.7120508   2.1283820  -0.0644751
H    3.2302240   1.8209667  -0.0675508
O    3.7982184  -1.7452167   3.2849072
H    4.6055338  -2.0480558   3.7000957
H    3.7907481  -0.8003035   3.4363486
O    1.2763735  -3.2054083   3.6304276
H    2.1401789  -2.7951259   3.5935513
H    1.4013253  -3.9778715   4.1813712
O    0.9405757  -0.6129497   0.7425715
H    1.8860532  -0.7804109   0.5687482
H    0.4546941  -1.4458297   0.8922900
H    0.8212568   0.0059230   1.4875179
46
   Energy =    -883.7689839      kJ/mol
O    3.1850892   2.7250496   3.2280582
H    3.8123846   2.6997880   2.5057607
H    2.4743825   3.2808047   2.9088664
O    3.4298783  -1.2585405  -0.3389859
H    3.9746708  -1.2817669   0.4474701
H    2.6091239  -1.6734317  -0.0742621
O    4.7779915   2.7872175  -1.8985584
H    5.5404342   3.0817690  -2.3963253
H    4.5225035   1.9647766  -2.3158929
O    5.2019356  -0.7972086   1.9049656
H    4.7626240  -0.6080155   2.7338579
H    5.9686610  -1.3136235   2.1525522
O    1.1734556   3.6681541   1.0568281
H    1.3235748   4.0454078   0.1902284
H    0.2810969   3.3246621   1.0173256
O    1.1244018   1.5480048  -2.3352636
H    1.3622824   2.4628830  -2.1860592
H    1.9523386   1.1162912  -2.5450139
O    4.5864100   1.8174926   0.8249655
H    4.8633024   2.0575207  -0.0590981
H    5.0151911   0.9781408   0.9907557
O   -0.9503736   1.6999107   1.2037244
H   -0.6410890   1.1701328   1.9382512
H   -1.0084961   1.0851420   0.4726070
O    3.5451855   0.0126678   4.1522165
H    3.4264629   0.9490919   3.9945266
H    3.6183174  -0.0627587   5.1034335
O    3.7460373   0.2409650  -2.7356573
H    3.9100771  -0.3543201  -3.4668056
H    3.6707648  -0.3317334  -1.9726357
O    1.2216404  -0.1735344   2.4071218
H    1.1049420  -1.0119291   1.9606612
H    1.9132315  -0.3375378   3.0479462
O    2.2003677   4.2471022  -1.5959306
H    2.1553697   5.0416752  -2.1274192
H    3.1024945   3.9434109  -1.6948752
O   -0.7384359  -0.2135175  -1.0739819
H   -1.4934221  -0.3136362  -1.6534846
H   -0.1452281   0.3662554  -1.5512860
O    0.7632711  -2.2011730   0.4237437
H    0.2020801  -1.6484410  -0.1197666
H    0.3789473  -3.0748328   0.3539937
O    2.1243073   1.3509655   0.6404592
H    1.6928829   2.2200222   0.7443777
H    3.0962945   1.4318775   0.6701197
H    1.8012314   0.7131144   1.3045026
46
   Energy =    -883.7159355      kJ/mol
O    0.2241822   0.7729966  -3.8925336
H   -0.2034019  -0.0694330  -3.7397740
H   -0.1494326   1.3548063  -3.2308987
O    3.5788203   2.7169878  -2.4678346
H    2.9278312   3.1858148  -1.9460436
H    4.3446082   2.6560274  -1.8971298
O   -2.0494661  -0.1427417  -0.7428298
H   -2.9225690  -0.0186335  -0.3711584
H   -1.7524583   0.7413597  -0.9573116
O    4.3506255  -0.1518330  -0.1143696
H    4.8655156   0.6513633  -0.0394351
H    3.9642053  -0.2705431   0.7530626
O    5.3645108   2.6085019  -0.0583580
H    4.7466131   2.8194614   0.6413203
H    6.1857810   3.0157924   0.2163801
O    1.7637876   4.0996203  -0.5786734
H    2.0751293   3.6756564   0.2208091
H    1.8705058   5.0356938  -0.4106589
O    1.5897639   0.9261124  -0.8071941
H    1.1516246   0.1724167  -0.4124437
H    2.5210240   0.7711184  -0.6504053
O    2.5067155  -0.1796639   2.2091967
H    2.6103972  -0.6361931   3.0438717
H    1.7502162  -0.5986277   1.7992828
O    3.0391377   2.7192954   1.7490433
H    2.9963138   3.1414391   2.6068382
H    2.7600982   1.8183491   1.9111664
O    3.4433309  -1.3834180  -2.5287822
H    2.7256817  -1.9662268  -2.2814669
H    3.8271444  -1.1092251  -1.6961018
O   -0.7753896   2.3463362  -1.5887627
H    0.0961078   2.1721948  -1.2337721
H   -0.8555949   3.2997879  -1.5701051
O    1.1330084  -3.0131328  -1.7633949
H    1.1630734  -3.9609173  -1.8924374
H    0.3909941  -2.7225735  -2.2933396
O   -1.1602795  -1.7242857  -3.0243201
H   -1.6154566  -1.2864763  -2.3053013
H   -1.8600804  -2.1063837  -3.5535943
O    0.3412312  -1.3385812   0.5901728
H   -0.5332298  -1.0518085   0.3276265
H    0.5787752  -2.0044157  -0.0548765
O    2.6921261   0.7174245  -3.6155933
H    1.7205989   0.7491957  -3.7010976
H    3.0327295   1.5031444  -3.1478122
H    2.9831009  -0.1070122  -3.1822074
46
   Energy =    -883.6579326      kJ/mol
O   -2.0688052  -3.6062305  -0.8821006
H   -1.9296161  -3.7551208  -1.8171457
H   -2.5872090  -4.3574575  -0.5944085
O   -0.1313437   0.9458946  -5.2798279
H   -0.1015075   1.3669144  -6.1387245
H    0.7677004   0.6579768  -5.1227475
O    2.9842179  -2.8278645  -1.0510174
H    2.1950355  -2.8666952  -0.5110781
H    3.5388281  -3.5320245  -0.7157302
O    2.5120953  -0.0945050  -4.5425128
H    3.2542243   0.0041228  -5.1386406
H    2.8779424   0.0743180  -3.6744656
O   -2.6343934  -0.8100823  -0.1743220
H   -2.6352594  -1.7240672  -0.4580157
H   -3.1167990  -0.3463689  -0.8585048
O    0.6357000   0.6616003  -1.1227201
H    0.4168603   0.5057612  -0.2042025
H    1.5808142   0.5193098  -1.1713383
O    1.3661353  -2.5937715  -3.4608257
H    1.8213429  -1.9170742  -3.9615433
H    1.9739973  -2.8211208  -2.7574999
O   -1.5084352  -3.7818848  -3.7261197
H   -0.5702988  -3.7737331  -3.9150238
H   -1.8359119  -2.9655895  -4.1033098
O   -2.0679122  -0.8582526  -4.1154202
H   -2.7426203  -0.3205035  -3.7013595
H   -1.5653032  -0.2431149  -4.6491251
O    3.3743915  -0.0417509  -1.7302192
H    4.1602540   0.3454623  -1.3450733
H    3.3811830  -0.9494006  -1.4269421
O   -3.7257884   0.8079080  -2.3878265
H   -4.5122128   1.3531248  -2.3765760
H   -3.0022421   1.4320559  -2.4404709
O    0.4996892  -2.7363971   0.3030910
H   -0.3224347  -3.1079092  -0.0161930
H    0.2351455  -1.9676685   0.8079912
O   -0.3930074  -0.1225370   1.4336011
H   -1.2485035  -0.2679273   1.0300676
H   -0.5940014   0.2106508   2.3079229
O   -1.2185441   2.1914692  -2.7957572
H   -0.8305744   1.9784757  -3.6442644
H   -0.5925021   1.8551234  -2.1548249
O   -0.4293457  -1.3127528  -2.2639324
H   -1.0993535  -1.0473007  -2.9218156
H    0.2831002  -1.8374553  -2.6753855
H   -0.0711378  -0.5383626  -1.7904427
46
   Energy =    -883.6216666      kJ/mol
O    0.8055646  -3.0878210  -3.2697581
H    0.5381296  -2.2450005  -3.6357955
H    1.5211536  -2.8730953  -2.6716975
O   -3.2847823  -3.0909908  -2.3840595
H   -3.2489095  -2.4473075  -3.0913333
H   -3.6087577  -2.5998517  -1.6292923
O    0.0516019  -1.4644713   1.9139060
H    0.6966692  -2.1674941   1.8397546
H   -0.7423125  -1.8994917   2.2242422
O   -0.0621272  -0.5551918  -4.4976207
H    0.4140276  -0.3217195  -5.2942502
H    0.0507875   0.2001293  -3.9209132
O   -2.9492294  -1.0053063  -4.3688455
H   -3.4085321  -0.9428441  -5.2060974
H   -2.0233138  -0.9244624  -4.5968712
O   -4.0662928  -1.3518257  -0.0865404
H   -3.6684876  -0.5964645  -0.5190122
H   -4.9634537  -1.0760010   0.1002065
O   -0.6161924  -1.5277135  -0.9183864
H   -1.3204427  -0.9198272  -1.1427903
H   -0.6189085  -1.5549500   0.0382233
O    0.0728611   1.6357909  -2.5581459
H    0.2894366   2.5581628  -2.6929655
H    0.7107209   1.3317455  -1.9127448
O   -2.6030361   0.4619663  -1.8262544
H   -2.8044140   0.1093494  -2.6928336
H   -1.8663824   1.0547208  -1.9740195
O   -0.7056312  -4.6574703   0.3356647
H   -1.3164580  -4.1526858   0.8722599
H    0.1604732  -4.3686826   0.6225725
O   -2.5402397  -2.9548871   1.8444072
H   -3.1024297  -2.4406718   1.2652904
H   -3.1376166  -3.3177101   2.4981286
O    1.7933196   0.1927736  -0.5942931
H    1.9373412   0.4878130   0.3046289
H    1.0200171  -0.3685134  -0.5412706
O    1.9057676  -3.6180787   1.0844391
H    2.3416403  -3.3177418   0.2871538
H    2.5612173  -4.1564747   1.5275720
O    2.9818137  -2.4112170  -1.3884316
H    3.8931647  -2.4111115  -1.6804774
H    2.7994528  -1.4970253  -1.1719846
O   -1.0801223  -4.1833814  -2.0713254
H   -1.9266047  -3.7156534  -2.2012624
H   -0.3434159  -3.7090340  -2.5007946
H   -0.9003006  -4.3344484  -1.1242095
46
   Energy =    -883.5119408      kJ/mol
O   -2.7757412  -1.4341853   2.1486609
H   -2.6208322  -0.7012550   1.5531211
H   -3.6959990  -1.6606398   2.0156374
O   -0.7003751  -1.1816920  -1.7949014
H   -1.0280630  -1.3401201  -2.6799847
H    0.1869297  -0.8472866  -1.9241857
O    1.9318155  -0.1700658  -1.7416980
H    2.1333641   0.6190260  -1.2391410
H    2.7775343  -0.4583809  -2.0844595
O   -0.2516442   2.7524285   1.3005657
H   -0.6222102   3.5949681   1.5625949
H   -0.0851551   2.2969110   2.1255727
O   -1.9208968   0.5274621   0.2779083
H   -1.4017029   1.3121746   0.4525946
H   -1.5198905   0.1434381  -0.5015600
O   -0.3489797  -2.4639209   0.7903833
H   -1.2007236  -2.2765650   1.1844409
H   -0.4729973  -2.2897231  -0.1424222
O    3.1574592   0.8403158   4.5451402
H    3.3998626   1.1128948   5.4298959
H    3.3956437  -0.0857447   4.5060075
O    3.4583692  -0.9236069   1.2985192
H    3.6542079  -1.3669732   2.1237009
H    3.8820947  -0.0693126   1.3790743
O   -1.2387870  -1.0896724   4.5510062
H   -1.8855070  -1.1974328   3.8538749
H   -1.7386520  -1.1961191   5.3601139
O    0.5085381   0.8432406   3.3544658
H    1.3303344   0.8603850   3.8445761
H   -0.0650960   0.2751200   3.8683085
O    2.3093001   2.1340016  -0.0639924
H    1.5058649   2.4638373   0.3379424
H    2.9634078   2.1829150   0.6328589
O    4.3171105   1.8188580   2.0110467
H    5.1181654   2.3360730   2.0926001
H    4.0370292   1.6669967   2.9134568
O    3.7000752  -1.9613347   4.0441015
H    2.8222259  -2.3249436   3.9299938
H    4.2167147  -2.6874576   4.3929289
O    1.0093980  -2.6446471   3.4510008
H    0.2545991  -2.2665354   3.9017350
H    0.6640771  -2.9339380   2.6066575
O    1.0250401  -0.3679462   1.2079534
H    1.9749094  -0.5905864   1.1888425
H    0.4729100  -1.1556900   1.0442537
H    0.7800772   0.0688653   2.0454344
46
   Energy =    -883.4702874      kJ/mol
O   -0.3374932   1.2248251  -1.1415775
H    0.1854125   2.0159622  -1.0130355
H   -1.1834676   1.4294825  -0.7437158
O    3.1566889  -0.2774765   0.0179795
H    3.5702561  -0.8597352   0.6549946
H    3.0813823   0.5609298   0.4732321
O   -1.0270782   4.1259233   1.1918348
H   -1.1209919   5.0334460   1.4806843
H   -0.2739972   4.1390848   0.6014561
O    1.6581047  -2.4197837   3.5366534
H    1.6551832  -1.5636342   3.9642640
H    1.5084163  -3.0430570   4.2472693
O    4.2450000  -1.8480751   2.2428611
H    3.4513083  -2.1871887   2.6562698
H    4.8127277  -2.6129583   2.1507190
O    2.5176582   5.2154284  -2.5263346
H    2.9921035   6.0435808  -2.4562157
H    2.5772011   4.9828594  -3.4527349
O    2.6899702   2.2028214   1.5252478
H    1.8458278   2.0137871   1.9345654
H    3.3363361   1.9781007   2.1942492
O    1.7579321   0.2561103   4.5418602
H    1.1886355   0.8439820   4.0457155
H    2.6448505   0.5488503   4.3332210
O    4.4719567   0.8467165   3.4366189
H    5.2862833   1.0564956   3.8934737
H    4.5974401  -0.0483396   3.1220086
O   -0.2406769  -1.9441799   1.3732854
H   -0.9389601  -1.3988484   1.7350386
H    0.3302495  -2.1282644   2.1189443
O    1.2094490   3.5951979  -0.5522971
H    1.8865424   3.2434347   0.0253347
H    1.6893966   4.1218591  -1.1911473
O   -2.2226129  -0.0622633   2.2496499
H   -2.9443831  -0.2349536   2.8538660
H   -2.5938875   0.5298010   1.5958408
O   -2.8000815   2.0110866   0.2999156
H   -3.6013251   2.2759708  -0.1514116
H   -2.4080310   2.8329515   0.5943403
O    0.0474041   1.8113019   2.7012748
H   -0.3157219   2.6300840   2.3642488
H   -0.6576508   1.1735115   2.5918566
O    0.8234972  -0.8514646  -0.5515618
H    0.3861270  -1.3031774   0.1946610
H    0.3436016  -0.0407069  -0.8056440
H    1.7594817  -0.6614460  -0.3515330
46
   Energy =    -883.3527809      kJ/mol
O   -0.2533018  -3.5635570   4.2126678
H   -0.5594564  -4.1692132   3.5379077
H   -0.3147272  -4.0616884   5.0274950
O   -0.9944409  -3.1283642  -2.1331643
H   -0.1611341  -3.3146734  -1.7010302
H   -1.1349789  -2.1927170  -1.9894123
O    3.1918249  -2.2476953   0.7377008
H    4.1480270  -2.2088194   0.7418753
H    2.9461679  -2.2031896   1.6615640
O   -2.0930331  -5.7736468  -1.8261930
H   -1.7696709  -4.8976547  -2.0357785
H   -2.3875228  -6.1274512  -2.6652099
O   -1.6326632  -1.0321870   3.5184146
H   -2.1897691  -1.2770723   2.7798244
H   -1.2925768  -1.8637602   3.8480788
O    0.9153923  -0.2617649   0.4595269
H    1.8028442  -0.6115545   0.3825361
H    0.9133778   0.2047768   1.2951021
O    0.1828693  -6.6395458  -0.1531303
H    0.4382633  -7.5598180  -0.2141569
H   -0.5318304  -6.5469565  -0.7827991
O   -1.1780021  -5.0780094   1.9651972
H   -0.7192904  -5.6937320   1.3939524
H   -2.0571885  -5.0148178   1.5925186
O   -3.6737040  -4.6963458   0.3996715
H   -3.3284032  -5.1229617  -0.3843039
H   -4.5511320  -5.0634637   0.5054817
O    1.1509985  -3.9531614  -0.3932784
H    2.0263003  -3.7086180  -0.0934507
H    1.1051436  -4.8987164  -0.2530135
O   -2.5938932  -2.0971248   0.8740133
H   -3.0464748  -2.8920148   0.5926399
H   -2.5536413  -1.5532035   0.0876414
O    2.0473994  -1.9400105   3.3329504
H    1.6904931  -1.0601891   3.4528813
H    1.3761247  -2.5215416   3.6894094
O    0.6323999   0.6985914   3.1421652
H   -0.1940086   0.2552999   3.3329346
H    0.6081897   1.4914313   3.6775809
O   -1.4863700  -0.3748093  -1.2032310
H   -0.6859338  -0.1206803  -0.7443501
H   -1.7216714   0.3959646  -1.7193629
O   -0.1288048  -2.4629875   1.1776597
H    0.2875696  -1.5974280   1.0055412
H   -1.0944290  -2.4250618   1.0423188
H    0.2777047  -3.1658358   0.6364204
46
   Energy =    -883.2938394      kJ/mol
O   -2.4848147  -1.3456539   4.1743382
H   -3.0397847  -1.3047397   4.9529174
H   -1.7337720  -1.8744610   4.4429442
O    0.2894196   1.5660980   3.8836933
H    0.8753560   1.9051954   3.2072743
H    0.7712237   0.8375969   4.2748482
O   -0.3940138  -4.6392259   2.2904415
H   -0.1237135  -4.2509939   1.4585371
H   -0.2969460  -5.5819868   2.1576598
O    0.7861699   1.1954931  -0.7235424
H    1.3100868   0.3977236  -0.7937295
H    0.7994404   1.5691524  -1.6044815
O    2.0134990   2.3522076   1.6809039
H    2.4013269   3.2169388   1.5479350
H    1.5958797   2.1457810   0.8449413
O    1.7170736  -0.7841092   4.9312901
H    1.1166991  -1.5278395   4.8836775
H    2.0959444  -0.8377817   5.8084602
O   -0.0059292  -1.3082689   2.2808178
H   -0.0828726  -1.8679927   1.5083929
H    0.8939400  -0.9837581   2.2528997
O    2.3422209  -1.2767601  -0.5358508
H    2.6439281  -1.1103413   0.3569699
H    3.1262298  -1.5625710  -1.0043521
O    2.8559135  -0.4174316   2.1912072
H    2.8002110  -0.5755154   3.1334163
H    2.7487162   0.5291936   2.1003188
O   -1.8586054   0.6245372   0.4149755
H   -2.1474552  -0.1919465   0.0078251
H   -1.0022140   0.7972325   0.0243077
O   -0.2160270  -3.0747273   4.8271525
H   -0.2097243  -3.7887767   5.4642906
H   -0.1630145  -3.5114607   3.9772673
O   -2.6109476  -1.9431994  -0.7374025
H   -2.8723284  -2.3846317   0.0704767
H   -3.3226022  -2.1250513  -1.3508591
O   -2.9962569  -3.1961298   1.8153892
H   -2.2472801  -3.7711070   1.9712295
H   -2.9601385  -2.5573649   2.5270957
O    0.0447870  -3.1014398  -0.1050689
H   -0.7373326  -2.7480575  -0.5284616
H    0.7628713  -2.5674403  -0.4442600
O   -1.8226902   0.7091159   2.8914701
H   -2.0774196  -0.1221578   3.3345078
H   -0.9700504   1.0434691   3.2282178
H   -1.8036274   0.6025747   1.9216911
46
   Energy =    -883.2339459      kJ/mol
O   -1.1586665   4.4919781   0.0019596
H   -2.0545068   4.7169759   0.2523543
H   -1.2333494   4.1781455  -0.8990303
O   -1.3873414  -1.4977299   2.8250014
H   -1.0982794  -2.0916152   3.5175292
H   -1.0386981  -0.6439189   3.0805513
O   -3.8387308  -0.6672181   1.4124143
H   -3.1398768  -1.0412556   1.9486514
H   -3.7037016  -1.0465271   0.5442305
O   -5.6686019   3.0308049  -0.3792749
H   -6.5194003   3.2050836  -0.7812951
H   -5.8609761   2.4237124   0.3350655
O   -3.8596262   4.8741015   1.0233858
H   -4.5591262   4.4563606   0.5213465
H   -4.2105338   5.7342320   1.2533657
O   -3.1319265   2.3869858   2.4197064
H   -3.9911392   1.9660470   2.4400869
H   -3.3109464   3.2834507   2.1365918
O   -1.2337286   3.0595130  -2.6197628
H   -0.8967749   3.4052867  -3.4460521
H   -0.5197572   2.5232483  -2.2755009
O   -0.6999429  -0.7344524   0.1023821
H   -0.7670905  -1.1610848   0.9563888
H   -1.3602476  -1.1704884  -0.4358757
O    0.9677317   3.0540072   1.2904426
H    1.6915194   3.6342422   1.5256232
H    0.2987135   3.6379447   0.9336754
O   -3.4590380   1.5851844  -1.5851631
H   -4.2029173   2.1335176  -1.3365155
H   -2.8996572   2.1617202  -2.1053081
O   -3.1450278  -1.3108533  -1.3777999
H   -3.4473641  -1.8704779  -2.0928273
H   -3.3280201  -0.4203339  -1.6766983
O   -5.8477628   1.2566880   1.9029693
H   -5.3283378   0.4694610   1.7407268
H   -6.5443007   0.9670256   2.4918512
O    0.7624985   1.4917790  -1.2577815
H    0.5045625   0.6266898  -0.9400695
H    0.9963001   1.9775370  -0.4670683
O   -0.5223204   1.2109795   3.0875369
H   -1.3215762   1.7277175   3.1876538
H    0.0757021   1.7848815   2.6091472
O   -1.8798580   1.5066640   0.3819283
H   -1.4576484   0.6279372   0.4239272
H   -2.4927853   1.5696835  -0.3747317
H   -2.3283641   1.7249339   1.2206095
46
   Energy =    -883.2016287      kJ/mol
O    1.5623659  -0.7005320   2.1395236
H    0.9899825  -0.0342441   2.5193774
H    1.4859820  -1.4481283   2.7320744
O   -1.6905331  -5.7287570   0.7793896
H   -2.1496872  -5.1048538   0.2174521
H   -2.0119936  -6.5854294   0.4989850
O    2.1166693  -0.5329453  -0.8652245
H    1.4867258   0.1865809  -0.8291080
H    2.4470743  -0.6073015   0.0298481
O   -2.6041179  -3.5500060  -0.7395880
H   -2.1466151  -3.2167886  -1.5112801
H   -3.2509849  -2.8751924  -0.5345490
O   -0.8412926   0.9734621   2.4933419
H   -1.4394564   0.2265227   2.5048701
H   -1.1848368   1.5658968   3.1618100
O   -2.1439440  -0.1306291  -1.4355835
H   -1.4391159   0.4404574  -1.1307413
H   -1.7065101  -0.7754636  -1.9911835
O    0.6775833  -4.0824302   0.2576945
H   -0.0179564  -4.7376224   0.2047904
H    1.0048457  -4.0074929  -0.6384835
O    0.8190026  -3.3030811   3.1570754
H   -0.0565714  -3.6204861   3.3772472
H    1.0693768  -3.8078651   2.3835399
O   -2.0323252  -4.1947709   3.2613383
H   -1.9964358  -4.8141278   2.5326682
H   -2.4559307  -4.6809873   3.9684475
O   -1.0623353  -2.4044971  -2.9245812
H   -0.1301477  -2.5999347  -2.8314048
H   -1.2353719  -2.5028012  -3.8606612
O   -2.2580154  -1.5627009   2.1423980
H   -3.0238646  -1.5041845   1.5715195
H   -2.3405357  -2.4162262   2.5672935
O    1.6920994  -3.0071274  -2.2454514
H    2.4480142  -3.2286099  -2.7889491
H    1.9298610  -2.1780962  -1.8306890
O   -0.0027993   1.5016365  -0.2653003
H   -0.2803171   1.4719556   0.6500981
H    0.0589870   2.4351405  -0.4668046
O   -4.2524816  -1.2302926   0.1276778
H   -5.1305011  -0.9036447  -0.0678579
H   -3.6742646  -0.7140534  -0.4335827
O   -0.2390018  -1.7867940   0.6657264
H    0.0261301  -2.6990230   0.4427265
H   -1.0885583  -1.7717778   1.1455325
H    0.4600199  -1.3272003   1.1680489
46
   Energy =    -883.1715996      kJ/mol
O   -0.4296648  -2.8254161  -5.0769660
H   -1.0383155  -2.1137903  -4.8795214
H   -0.5496160  -3.4489143  -4.3609262
O    1.9380452   0.5316247  -5.2996156
H    2.6425914   0.8987307  -4.7660436
H    1.1438401   0.9511423  -4.9693211
O   -1.9696393  -2.0363330  -1.7282357
H   -1.0960934  -1.6550397  -1.8141676
H   -2.1928789  -1.9182585  -0.8051573
O    4.6427679  -0.7864198  -1.7222416
H    5.5004834  -0.9690897  -1.3390873
H    4.1016887  -0.5161082  -0.9806109
O    3.9794488   1.4941154  -3.4676937
H    4.3550533   0.7635525  -2.9767249
H    4.7338775   2.0256592  -3.7209715
O   -0.4805748   1.7014702  -4.1309687
H   -1.0952753   0.9693335  -4.1753578
H   -0.9352446   2.4227661  -4.5655477
O    0.6858291  -1.0458805  -2.5751070
H    0.9597426  -0.1413512  -2.4246094
H    0.9840583  -1.5189217  -1.7984845
O    2.6946970   0.0851280   0.2377687
H    2.2110081   0.6951967  -0.3187494
H    2.7849481   0.5429779   1.0732802
O    1.5092708   1.7317374  -1.8947704
H    0.8045000   1.9962636  -2.4856810
H    2.3081367   1.8424262  -2.4099523
O    3.4047207  -2.8377436  -3.3870129
H    2.9931694  -3.4822363  -2.8115948
H    3.8024434  -2.2035783  -2.7907727
O   -2.3069177  -0.6273725  -4.2988360
H   -2.4206210  -1.0073561  -3.4278967
H   -3.1888928  -0.6104670  -4.6698958
O    1.9953096  -4.7481838  -1.7273647
H    2.2750897  -5.6577985  -1.6264916
H    1.1015274  -4.8083394  -2.0640929
O   -0.7730458  -4.5784844  -2.6982541
H   -1.2325892  -3.8796070  -2.2332364
H   -1.3951227  -5.3055622  -2.7134017
O    1.0983229  -2.4527450  -0.0875140
H    1.5845157  -3.2292481  -0.3641199
H    1.7684461  -1.8569856   0.2469361
O    1.8885435  -1.9413127  -5.1237764
H    1.9013080  -0.9660623  -5.1539337
H    2.4503456  -2.2810616  -4.4018798
H    0.9768087  -2.2819329  -5.0537531
46
   Energy =    -883.0841978      kJ/mol
O    0.1370185  -3.7848414  -1.1343853
H    0.9005515  -4.3066049  -1.3806199
H   -0.0994225  -4.1025060  -0.2631585
O   -2.2123491   0.6683174   0.4424500
H   -1.9622781   1.0008007  -0.4193914
H   -1.4013438   0.6848940   0.9502362
O   -1.0104524  -4.5673401   1.4334375
H   -1.9438754  -4.4735969   1.2442683
H   -0.9432619  -5.3991328   1.9019005
O   -4.8583295  -0.4129366   0.8142658
H   -5.2701270  -0.5596825  -0.0370507
H   -4.1311661   0.1811493   0.6294780
O   -2.5665518  -4.1071349  -2.3883274
H   -1.6657208  -4.1460798  -2.0676437
H   -2.6485232  -3.2320057  -2.7668521
O   -3.6710983  -3.5636506   0.9285617
H   -4.1044652  -3.1070750   1.6493828
H   -4.3778667  -3.7733754   0.3183608
O    0.4336884   0.1613893   1.5946449
H   -0.0093249  -0.5239097   2.0946007
H    1.0683316   0.5326398   2.2072233
O    0.4639781  -0.8114304  -1.2039939
H    0.6188389  -0.5626041  -0.2929753
H    0.4436677  -1.7681271  -1.1909472
O   -1.4168459   1.0019023  -2.3807486
H   -1.0363512   1.6659211  -2.9553389
H   -0.6783454   0.4440447  -2.1373083
O   -4.2420721  -1.8673188   3.1901023
H   -4.7650803  -1.7044100   3.9748152
H   -4.5515717  -1.2196841   2.5571485
O   -3.1639551  -1.2799368  -2.5948192
H   -2.7407404  -0.4306144  -2.7188838
H   -4.0942187  -1.0734582  -2.5063457
O   -1.3313575  -1.8143606   2.6099733
H   -2.2275140  -1.8118357   2.9457537
H   -1.1593405  -2.7304388   2.3930350
O   -5.2928075  -4.1108506  -1.4205557
H   -4.4275648  -4.2287104  -1.8121108
H   -5.7787853  -4.8958264  -1.6725273
O   -5.9278321  -1.2780069  -1.7834446
H   -6.7923682  -1.0927572  -2.1496565
H   -5.8975833  -2.2317949  -1.7111621
O   -2.2988473  -1.8100737  -0.2773603
H   -2.8614548  -2.4222068   0.2334739
H   -2.6337688  -1.6960177  -1.1867581
H   -2.2061434  -0.9512942   0.1766104
46
   Energy =    -883.0756449      kJ/mol
O   -3.4661436  -0.1016893   1.0934761
H   -3.9687552  -0.8705540   1.3619531
H   -2.8751112   0.0663854   1.8271537
O    0.2030139   0.4121148  -0.7477027
H    0.8344007  -0.1991975  -1.1265157
H    0.5363232   0.5861463   0.1323366
O   -2.7545034  -3.4378982   3.7485352
H   -3.0773113  -3.6521210   4.6236095
H   -3.5312712  -3.1470798   3.2711384
O    0.5365451  -4.1705284  -1.6119366
H    0.6588579  -4.8944292  -2.2258245
H    0.7728665  -4.5364480  -0.7598178
O    2.0061231  -1.6267248  -1.8079105
H    2.5144292  -1.5236813  -2.6121855
H    1.5416030  -2.4555356  -1.9225618
O    1.2541420   0.7484103   2.0261023
H    1.7521008  -0.0674125   1.9779207
H    1.8995528   1.4085490   2.2781202
O   -0.8285644  -2.1118419   1.2297817
H   -1.1881285  -2.9824201   1.3990699
H   -1.1174514  -1.5843689   1.9742061
O    1.3106170  -5.0076362   1.1275509
H    1.9610694  -5.6442876   1.4232500
H    1.7058767  -4.1564999   1.3151353
O    2.0523679  -2.0652936   1.1767848
H    1.0958385  -2.0481208   1.1521326
H    2.3178468  -1.9384720   0.2661320
O   -2.0832227  -2.8692289  -1.7214968
H   -1.2358188  -3.3079719  -1.6489536
H   -2.6890146  -3.4381619  -1.2469628
O   -1.3877032   0.0859662   3.0845516
H   -0.5263274   0.4360739   2.8580401
H   -1.4273662   0.1459830   4.0388451
O   -3.8409390  -4.5573948  -0.0717327
H   -3.1252151  -4.8751199   0.4783957
H   -4.2769580  -5.3515768  -0.3799755
O   -4.8529554  -2.5670144   1.8296486
H   -4.6615839  -3.2135244   1.1504925
H   -5.8084343  -2.5483246   1.8802649
O   -1.5855668  -5.0156436   1.5981221
H   -0.6389524  -5.1505000   1.6379494
H   -1.8268085  -4.7468800   2.4843613
O   -2.0807438  -0.5223469  -0.9301820
H   -2.6063815  -0.3888766  -0.1189630
H   -1.1746405  -0.1753105  -0.8266052
H   -2.0725589  -1.4609543  -1.1968930
46
   Energy =    -882.9531604      kJ/mol
O   -2.1526303   1.0010635  -0.3556880
H   -2.3045605   0.0650422  -0.4846556
H   -2.2793684   1.1372773   0.5830529
O    1.3678166   2.8388093   0.8760441
H    2.2517469   2.4885690   0.9849027
H    0.9612530   2.7347775   1.7361224
O   -1.9590363  -1.5662705   2.2752181
H   -1.8859690  -2.0671579   3.0873907
H   -2.1872469  -0.6813197   2.5591781
O    4.0413421  -0.7424403  -0.5382580
H    4.8165442  -1.0251345  -1.0230227
H    3.6511666  -1.5545343  -0.2155854
O    3.9623336   1.5581851   1.2191893
H    4.0876012   0.8437083   0.5949440
H    4.7989451   2.0228581   1.2225744
O    0.1549320   2.2508984   3.5401271
H    0.8306693   1.5770246   3.6117136
H    0.2937027   2.8114121   4.3032905
O    0.4931970  -0.4858503   0.9524695
H    1.0693658  -0.2114510   1.6656216
H   -0.2588050  -0.8830456   1.3913091
O    2.3744310  -2.5255214   3.1527922
H    2.4043049  -2.8017263   2.2370031
H    2.8614142  -3.2019284   3.6230816
O    2.2524524   0.3458739   3.2530074
H    2.4249176  -0.5905683   3.3488361
H    2.9684159   0.6665172   2.7048874
O    1.5432940  -0.1071026  -2.0520557
H    2.3820632  -0.2372426  -1.6100365
H    1.0733506  -0.9304856  -1.9215001
O   -2.3976271   1.2861581   2.5562486
H   -1.5933212   1.6706923   2.9042094
H   -3.0984259   1.8281382   2.9181737
O    0.1645218  -2.6454634  -1.5970993
H   -0.7018172  -2.4282787  -1.2533862
H   -0.0121944  -3.1476244  -2.3923709
O   -2.4685904  -1.9618251  -0.5102569
H   -2.4190307  -2.0022494   0.4446049
H   -3.3062366  -2.3721714  -0.7243039
O    2.4803229  -3.1150071   0.2480686
H    2.6841928  -4.0111236  -0.0188837
H    1.6535316  -2.9163992  -0.1910468
O    0.1754441   1.6627122  -0.9530284
H   -0.7110441   1.3534504  -0.6871687
H    0.6416971   2.0857325  -0.2074764
H    0.7039312   0.9372616  -1.3359230
46
   Energy =    -882.9123830      kJ/mol
O   -2.7172079  -1.7389757   1.9283769
H   -3.6391027  -1.9560695   1.7911492
H   -2.5442920  -1.0274759   1.3121632
O    1.5887176  -2.6150919  -1.4679675
H    2.4001201  -2.4709539  -0.9814477
H    1.0117835  -3.0578768  -0.8459227
O    0.1093196  -0.2238554  -2.1234362
H   -0.2557003  -0.3433270  -2.9999852
H    0.6024765  -1.0270889  -1.9577154
O   -0.4616971   2.7317492   1.1037463
H    0.1905776   2.7374364   0.4034916
H   -0.7400825   3.6442416   1.1793140
O   -1.7710198   0.2526313   0.1213699
H   -1.4827821   1.1222511   0.3980136
H   -1.2467360   0.0625754  -0.6563553
O   -0.2465886  -2.9495472   0.8836669
H    0.1954691  -3.1735924   1.7023488
H   -1.1383024  -2.7230025   1.1470591
O    3.5231669   1.0854152   3.0372791
H    2.5676099   1.0758088   3.0889492
H    3.7117253   1.3344256   2.1326848
O    3.4653064  -1.4327485   0.6078350
H    3.8363175  -0.5736180   0.4075933
H    3.8001194  -1.6410053   1.4798331
O   -1.0315503  -1.1408785   4.2347382
H   -1.6959361  -1.3814403   3.5893137
H   -1.4852434  -1.1913269   5.0758499
O    0.6114329   0.7479410   2.8765555
H    0.1231306   1.4618980   2.4670709
H   -0.0393473   0.2831423   3.4021966
O    1.4122092   2.1721238  -1.1311341
H    1.0187938   1.3923098  -1.5222425
H    1.4658840   2.8002307  -1.8511702
O    3.9689054   1.3799410   0.1200881
H    4.7042950   1.8590136  -0.2614129
H    3.2014226   1.7047730  -0.3503431
O    4.1182506  -1.7111091   3.4695718
H    4.8491867  -1.9049215   4.0561043
H    4.0391121  -0.7576563   3.4922906
O    1.3657830  -2.5820435   3.2076980
H    2.2436769  -2.3291878   3.4926848
H    0.7780072  -2.1306319   3.8131717
O    1.0645656  -0.7582793   0.9072935
H    2.0129024  -0.9798768   0.8461577
H    0.5120412  -1.5625756   0.9104080
H    0.8806672  -0.1988197   1.6853500
46
   Energy =    -882.8879479      kJ/mol
O   -0.7168696  -0.9187806  -1.2053700
H   -1.5695840  -0.5073802  -1.3449377
H   -0.4395768  -1.1974306  -2.0779032
O   -5.2491164  -1.8041781   0.0490201
H   -5.8743692  -2.4769840  -0.2197594
H   -4.4301138  -2.2796084   0.1870493
O   -1.3312476   3.1385698  -0.1307525
H   -1.6379128   3.2008368   0.7736426
H   -0.5628948   2.5699251  -0.0846178
O   -4.9508474   0.1164402   2.2248650
H   -5.1999246  -0.5296475   1.5642725
H   -5.2667554   0.9497532   1.8760918
O    0.2072766   0.3048722   3.3318758
H   -0.2294712   1.0106937   3.8082357
H    0.4450388   0.6947237   2.4908430
O   -2.6931445   2.6298498   2.3936599
H   -3.6316638   2.7898103   2.2964724
H   -2.5714152   2.4800060   3.3309860
O   -3.3828169   0.1863524  -0.9006263
H   -3.7563922   1.0415529  -1.1125810
H   -4.1422457  -0.3811202  -0.7698824
O    0.7571407   1.0553583   0.4493380
H    0.4135082   0.3464083  -0.0939464
H    1.6895952   1.0897592   0.2367433
O   -2.5628672  -2.7331993   0.4521384
H   -2.3132549  -2.5206419   1.3512293
H   -1.8525995  -2.3804111  -0.0835028
O   -5.3809605   2.8339027   1.3447801
H   -5.0479635   3.0048174   0.4640120
H   -6.1347266   3.4168741   1.4332795
O   -2.0501077  -1.4775609   2.9998739
H   -1.2280524  -1.0736715   3.2772719
H   -2.6683489  -1.2675125   3.6995229
O   -4.0006744   2.9973503  -1.2093691
H   -4.1235223   3.5451022  -1.9844352
H   -3.0861564   3.1333377  -0.9623558
O   -1.9270852   1.7436204   4.9811698
H   -1.7626873   2.1303296   5.8409841
H   -2.5860404   1.0689723   5.1438941
O   -3.9851278  -0.3176427   4.8850456
H   -4.4825953  -0.1658329   4.0817206
H   -4.6096533  -0.7343395   5.4784957
O   -2.1727618   0.4335988   1.2914211
H   -2.4162375   1.2708837   1.7294384
H   -2.2238936  -0.3185501   1.9109719
H   -2.7184719   0.2769184   0.4977982
46
   Energy =    -882.8290399      kJ/mol
O    1.7809292  -1.7159272  -3.4494616
H    1.2909838  -1.2973733  -4.1570049
H    2.1875880  -0.9896057  -2.9772998
O   -1.7267050  -3.8977111  -3.3671434
H   -1.7732094  -3.3728533  -4.1660257
H   -2.5500654  -3.7175917  -2.9138379
O   -3.4575516   1.1502030  -0.2769217
H   -3.4870128   0.2381715   0.0114908
H   -4.0807517   1.6016679   0.2919828
O    0.3302948  -0.2190905  -5.5765047
H    0.2574308   0.5350185  -4.9918153
H    0.8128635   0.1109119  -6.3341834
O   -1.8679890  -2.1564947  -5.7428323
H   -1.7925505  -2.5522700  -6.6108889
H   -1.1375164  -1.5399775  -5.6962751
O   -4.2449791  -3.0364112  -2.0107803
H   -4.3424620  -2.3566242  -2.6772921
H   -5.0500484  -3.5500817  -2.0728875
O   -1.2752186  -0.7364741  -2.7859389
H   -1.1908371   0.0488988  -2.2456423
H   -2.1831983  -0.7230893  -3.0880067
O    0.6202137   2.0911460  -3.6882773
H    0.0461125   2.0484335  -2.9237940
H    0.5795604   3.0055510  -3.9676732
O   -3.9549080  -1.0488948  -4.0639130
H   -3.4147265  -1.3408035  -4.7979733
H   -4.4942664  -0.3469662  -4.4275611
O   -0.3103058  -2.0145605   0.1365946
H    0.1394900  -1.1803221   0.2691893
H   -1.2390076  -1.8037054   0.2309569
O   -3.2176315  -1.7059174   0.3835123
H   -3.5551937  -2.1636032   1.1532049
H   -3.5693718  -2.1954622  -0.3597750
O   -0.8230219   1.7380609  -1.2472332
H   -1.6832988   1.6759066  -0.8326107
H   -0.2137466   1.4124581  -0.5849512
O    1.2440006   0.4357681   0.3648216
H    1.7502807   0.6437809   1.1498455
H    1.8735004   0.5079067  -0.3523793
O    2.7475893   0.7622397  -2.1256081
H    2.1817052   1.3303982  -2.6479321
H    3.6281951   1.1118586  -2.2603351
O    0.2217231  -3.0512185  -2.0542945
H    0.8073458  -2.4901872  -2.5969505
H   -0.0243161  -2.6057085  -1.2217255
H   -0.5686084  -3.3276112  -2.5554618
46
   Energy =    -882.6891269      kJ/mol
O   -0.8040465   2.7480714  -0.5249647
H   -0.2224602   3.3921067  -0.9284832
H   -0.2138710   2.1079327  -0.1277664
O   -1.8161209  -3.3673596   2.5772195
H   -2.7353640  -3.3119185   2.3168934
H   -1.7129840  -4.2610690   2.9035590
O   -2.4739495   0.7376674  -1.8844531
H   -3.2663941   0.8753850  -1.3658814
H   -1.8699243   1.4163822  -1.5838684
O   -4.3892098  -2.4995775   1.7975018
H   -4.8704046  -1.8674955   2.3311451
H   -4.7908994  -2.4367440   0.9311597
O   -2.5062284   2.9134093   1.9856252
H   -1.8217014   2.5742930   2.5620575
H   -2.0725202   3.0281873   1.1403001
O   -4.5524596   0.5260896   0.1214762
H   -5.0960678  -0.2220599  -0.1247224
H   -5.0774219   1.0024672   0.7643838
O   -1.0055216  -1.8384815   0.2107248
H   -1.4647154  -2.1084693  -0.5843217
H   -1.1716880  -2.5446155   0.8349161
O    0.6864132   0.6538234   0.8130568
H    0.3913995  -0.2346136   0.6143162
H    0.4488842   0.7855271   1.7307089
O   -0.3975841   1.4077320   3.4786320
H   -0.9769791   0.7074265   3.7781731
H    0.1219014   1.6351169   4.2495290
O   -5.3399577  -2.0461378  -0.9080254
H   -6.0197328  -2.4876939  -1.4167349
H   -4.5447848  -2.1490736  -1.4304769
O   -2.3859558  -0.6633191   3.6848724
H   -2.1820760  -1.5902796   3.5622812
H   -3.3229928  -0.6476693   3.8786971
O   -2.6813525  -2.0853572  -2.1845511
H   -2.5536278  -1.1379243  -2.2282366
H   -2.4104391  -2.4036094  -3.0454650
O   -5.2299157   2.1572771   2.4179948
H   -4.3419381   2.4988520   2.3146816
H   -5.7723911   2.9351068   2.5466520
O   -5.2681829  -0.4302310   3.6653900
H   -5.3451857   0.4758498   3.3671631
H   -5.9287031  -0.5131540   4.3529131
O   -2.3730404  -0.0071839   1.2258166
H   -2.4627661  -0.2273695   2.1722062
H   -1.8866504  -0.7028708   0.7445369
H   -3.2426560   0.1643887   0.8177515
46
   Energy =    -882.6821228      kJ/mol
O   -1.0972753  -2.5147823   0.2297697
H   -1.5773314  -1.8380184  -0.2470825
H   -1.7783482  -3.0773083   0.5979483
O    0.7340428   1.0100766   1.2052031
H    0.7137333   1.5894770   1.9666058
H    0.0364759   1.3364206   0.6370912
O   -5.1626901  -1.4373798   0.6712270
H   -6.0663509  -1.3946212   0.3591052
H   -5.1788646  -0.9854629   1.5146491
O   -1.1008678   1.1158775   5.5485787
H   -2.0123659   1.3363136   5.3577116
H   -1.0421418   1.1451288   6.5033284
O    0.4097247   2.6703190   3.5827193
H    1.0792542   3.2486736   3.9475308
H    0.0702967   2.1904075   4.3379179
O   -1.5120779   1.9819832  -0.4145657
H   -1.9743386   1.1798441  -0.6569274
H   -1.3800982   2.4421711  -1.2432150
O   -2.4272062  -0.1460479   1.8492024
H   -2.6438601  -0.6930652   2.6039769
H   -2.3587020   0.7390866   2.2065471
O   -3.8191020   1.8895769   4.5303282
H   -4.2967708   2.5992740   4.9592966
H   -3.4024765   2.3035738   3.7747615
O   -2.2485567   2.8001066   2.3335324
H   -2.1155709   2.7218578   1.3890520
H   -1.3690178   2.9235478   2.6899378
O   -0.4898506  -1.4720957   4.2592132
H   -1.3682427  -1.8509630   4.2320434
H   -0.6016598  -0.6406375   4.7196774
O   -2.8966796  -0.5293573  -1.1441106
H   -3.2884820  -0.7427283  -1.9907599
H   -3.5948730  -0.6901055  -0.5096524
O   -3.1824196  -2.3097194   3.8308169
H   -4.0151487  -1.8420549   3.8916722
H   -3.3070333  -2.9283162   3.1113305
O   -3.5465833  -3.8070086   1.3006698
H   -3.9275958  -4.6631364   1.1064379
H   -4.2009146  -3.1787658   0.9956896
O   -5.4014834  -0.4108142   3.5066731
H   -6.2343161  -0.4403407   3.9771719
H   -4.9661218   0.3738856   3.8391754
O    0.3067765  -1.3329653   1.9063304
H   -0.2798739  -1.7967631   1.2794983
H    0.4551829  -0.4075807   1.6346239
H   -0.0373685  -1.3839257   2.8180063
46
   Energy =    -882.5462322      kJ/mol
O   -2.4682924  -0.3778034  -1.0374146
H   -2.9648134   0.4378619  -1.1007250
H   -3.1012348  -1.0192192  -0.7152020
O   -0.3820411   2.3313734   1.3918701
H   -0.1340071   2.3249738   2.3161479
H   -1.1105874   2.9500317   1.3435649
O   -5.9422495  -0.9182198   2.0038520
H   -6.8789469  -0.7607859   2.1207446
H   -5.6603544  -1.3108356   2.8298297
O   -0.5945213  -0.4836558   5.2660839
H   -1.4790556  -0.2815434   5.5703880
H   -0.2052603  -0.9888888   5.9795730
O    0.0933169   2.1719049   4.2533303
H    0.0481088   1.2931251   4.6295665
H    0.8225416   2.5908561   4.7100166
O   -2.7119196   4.1161773   1.4094744
H   -2.6874202   5.0293704   1.1242912
H   -3.1930838   3.6620445   0.7180298
O   -3.3837684   0.5758134   1.9076907
H   -4.1886856   0.1128147   2.1391897
H   -3.2147103   1.1503879   2.6541053
O   -3.3314092   0.3391579   5.7365157
H   -3.8334464   0.5449637   6.5248391
H   -3.3045383   1.1616531   5.2480170
O   -2.7995437   2.5977278   3.9990980
H   -1.8523233   2.5720219   4.1331275
H   -2.9268871   3.2536493   3.3139689
O   -0.6736420  -1.5327414   2.5558035
H   -0.6698858  -1.2169986   3.4592102
H   -1.3781683  -2.1799538   2.5311060
O   -4.0494588   2.1783043  -0.4091135
H   -4.9855211   2.2469483  -0.5960002
H   -4.0017456   1.6415660   0.3817637
O   -2.8448251  -3.4111480   2.3536686
H   -3.3020772  -3.1893379   1.5427605
H   -2.7241300  -4.3594564   2.3090007
O   -4.3604403  -2.3471770   0.0464754
H   -5.0069345  -1.9124108   0.6022404
H   -4.8805203  -2.8841168  -0.5510727
O   -4.5603427  -1.9354477   4.2884503
H   -3.8918665  -2.4302964   3.8150417
H   -4.0716068  -1.2565656   4.7533240
O   -0.6607773  -0.0020372   0.6342318
H   -0.7131715  -0.6101330   1.3955858
H   -1.4100672  -0.1336797   0.0231504
H   -0.6003906   0.9271196   0.9261338
46
   Energy =    -882.5255552      kJ/mol
O   -0.6634880   1.6895907   2.3069113
H   -0.1974452   1.1106361   2.9097934
H    0.0287878   2.1297566   1.8141036
O    0.2904453  -0.4773998  -3.2745768
H    0.3835895  -0.7667149  -4.1820305
H   -0.1803622  -1.1900856  -2.8429861
O   -3.5561510   1.6615047   1.1487544
H   -2.8496652   2.0872046   1.6340467
H   -3.5510479   0.7572441   1.4620244
O   -1.2323183  -2.2458269  -1.6698097
H   -0.9531207  -2.7936045  -0.9364341
H   -2.1873893  -2.2341736  -1.6101866
O    0.5111753  -0.6657503   3.6711241
H    1.0069015  -0.8891716   2.8836029
H    1.1632699  -0.6614267   4.3715563
O   -2.9912557  -1.1991165   1.2570342
H   -2.6510634  -1.8844280   1.8318981
H   -3.4277937  -1.6741401   0.5501832
O   -1.3822324   1.3445746  -1.7335396
H   -2.3194657   1.2718059  -1.9128434
H   -0.9665696   0.8115855  -2.4110338
O    0.9492731   2.5241474   0.0745613
H    0.3010192   2.7835667  -0.5799002
H    1.4572098   1.8341081  -0.3516983
O    2.2385957   0.2013269  -1.2072153
H    1.7031361  -0.0334759  -1.9648445
H    3.1307439   0.2498086  -1.5501034
O   -4.1120350  -1.8778844  -1.3037279
H   -4.2907384  -0.9563019  -1.4897444
H   -4.8399130  -2.3494973  -1.7082352
O    1.6281604  -1.4071805   1.1667575
H    1.8626199  -0.9278445   0.3723288
H    1.1458466  -2.1714477   0.8519238
O   -4.2863909   1.0311997  -1.5752775
H   -4.1449403   1.3478390  -0.6833232
H   -4.9667833   1.6043870  -1.9279442
O   -1.4608591  -2.8045485   3.1026314
H   -0.8653423  -2.1251296   3.4182276
H   -1.7538823  -3.2534639   3.8953884
O   -0.2042918  -3.6846910   0.6323891
H    0.0990432  -4.5923330   0.6374052
H   -0.5937796  -3.5574340   1.4972337
O   -1.0037508   0.0585260   0.3840244
H   -1.1582039   0.5141479  -0.4649388
H   -0.7845374   0.6930740   1.0921769
H   -1.7656030  -0.4989808   0.6309111
46
   Energy =    -882.4528126      kJ/mol
O    4.0904694   1.2134008   1.2137233
H    4.1658661   2.0052135   0.6815585
H    3.9822680   0.5066077   0.5776517
O   -0.7741404  -0.6763895  -0.0996135
H   -0.5728547  -0.9190723  -1.0031844
H   -0.1901229  -1.2188930   0.4299758
O    2.7344690  -1.1154644  -3.3779801
H    3.3226680  -1.6265167  -3.9335867
H    2.9121307  -0.2052928  -3.6143596
O    1.2357009  -2.0510591   1.5266581
H    1.1579747  -2.8773975   2.0030768
H    1.5413978  -1.4243868   2.1821598
O    3.3020555   3.0206379  -1.1903246
H    2.7401762   3.7941824  -1.1482311
H    3.3481004   2.8083592  -2.1223487
O    0.1375896   1.8151460  -3.2725799
H   -0.1226363   0.9047353  -3.1337054
H   -0.3601129   2.3086764  -2.6209885
O    2.7768761  -0.7459931  -0.5184259
H    2.3179409  -1.4105627  -0.0050284
H    2.7683104  -1.0860537  -1.4129295
O   -1.2512066   3.3916907  -1.2034349
H   -1.6222726   2.8504561  -0.5068529
H   -1.9928880   3.8978458  -1.5344439
O    2.2315571   0.1547817   3.1624290
H    2.5627284   0.2023445   4.0590419
H    2.9288619   0.5355545   2.6289225
O   -0.1330560  -1.1210987  -2.8978885
H    0.7748450  -1.2342126  -3.1785525
H   -0.6397200  -1.6650341  -3.5006132
O    0.6105739   2.1179922   1.7114071
H   -0.3256924   1.9216682   1.6846975
H    0.9664113   1.5019474   2.3515007
O    2.9203661   1.7963569  -3.8763700
H    3.1084022   2.2179084  -4.7146945
H    1.9751860   1.8963029  -3.7645812
O    1.2164206   4.9149738  -0.8088458
H    0.3637607   4.4826348  -0.8524957
H    1.1469829   5.5067016  -0.0599213
O   -2.1368267   1.5927532   0.9128912
H   -1.8219753   0.7561010   0.5712290
H   -2.9848573   1.3872127   1.3058907
O    1.4897437   1.4052255  -0.5022589
H    1.8886069   0.5147401  -0.4908783
H    1.1114217   1.6353659   0.3672774
H    2.1318672   2.0775394  -0.7986659
46
   Energy =    -882.4174683      kJ/mol
O   -1.5337154  -1.6520374  -1.9280820
H   -0.8532003  -1.9728005  -1.3365911
H   -1.0584745  -1.1519459  -2.5913358
O   -2.5393958  -0.0148488   1.8311175
H   -1.6150876  -0.1778636   2.0180178
H   -2.6322531   0.9356595   1.8924600
O    1.9607486  -0.5079550  -1.6220248
H    1.8172091  -1.2346388  -1.0160724
H    2.5507318   0.0819684  -1.1532375
O   -2.9310356   2.8993746   1.4453630
H   -2.0352548   3.2119000   1.5708856
H   -3.4681682   3.4959524   1.9663569
O   -0.0054818   3.1783270   1.4795177
H   -0.0835593   2.3805599   0.9567149
H    0.6422348   2.9628268   2.1502442
O    0.2062392  -0.8064743   2.4723078
H    0.2211766  -1.2025786   3.3433586
H    0.9084558  -0.1566020   2.4925328
O   -0.3197058   0.9942744  -0.3565066
H   -0.5707391   1.5286526  -1.1096822
H    0.3885327   0.4390459  -0.6820383
O    1.3178863   3.9920489  -1.1146551
H    0.8527117   3.9630087  -0.2788199
H    1.5309332   4.9168044  -1.2383060
O    2.2857470   1.2338662   2.4143205
H    2.6887300   1.4064177   1.5636255
H    3.0134601   1.2655547   3.0350303
O   -3.3557047   2.1150464  -1.3616290
H   -2.6173037   2.4327997  -1.8809055
H   -3.2684567   2.5642261  -0.5211073
O    0.5184518  -2.4297509   0.0498493
H    0.3694681  -1.9983812   0.8910242
H    0.6002840  -3.3580116   0.2677639
O   -0.8982628   2.7150666  -2.7319185
H   -0.5412153   2.0089065  -3.2701621
H   -0.1327208   3.2238242  -2.4655307
O    0.1135313   0.0972573  -3.7398537
H    0.8821109  -0.1053731  -3.2068644
H    0.3562654  -0.1764461  -4.6241714
O    3.2218195   1.8219704  -0.3116592
H    4.1173753   2.0659356  -0.5447086
H    2.6833322   2.5386171  -0.6467717
O   -3.0967139  -0.2441857  -0.5959725
H   -2.4611353  -0.7721660  -1.1150700
H   -2.8492445  -0.2187522   0.3475834
H   -3.1924590   0.6553867  -0.9617429
46
   Energy =    -882.3024549      kJ/mol
O    1.8494136  -0.9397772   0.7619129
H    2.6564477  -1.1279192   1.2406088
H    2.1084847  -0.3025729   0.0965528
O    0.2093611   3.1218817   4.2782542
H    0.8117497   2.6616934   4.8623825
H   -0.6107406   2.6333994   4.3465871
O    4.5641169   1.4454739   4.0463820
H    5.5068293   1.5594509   4.1653521
H    4.4726078   0.5617746   3.6906393
O    1.1729848   5.0267276   2.4191075
H    1.2500954   5.9140235   2.7692663
H    0.7434890   4.5306894   3.1157643
O   -1.0715508  -1.2778967   1.2159320
H   -1.3028422  -0.3884999   0.9488575
H   -0.1760048  -1.3975681   0.9004524
O    1.5500961  -0.9062654   4.6559164
H    0.6049068  -0.9942006   4.5345249
H    1.6540350  -0.0897824   5.1441822
O    2.8095329   2.6466685   2.0971797
H    3.4551780   2.4465482   2.7746349
H    2.4675554   3.5072011   2.3388125
O    1.9164059   1.6998691  -0.5207219
H    1.2090259   2.3111090  -0.7252959
H    2.4412270   2.1528731   0.1389761
O   -0.1460072   3.9941073   0.0077366
H    0.2814831   4.4762615   0.7152891
H   -0.4972386   4.6737163  -0.5672585
O    2.2564404   1.7232680   5.8118502
H    2.4792395   1.8700481   6.7309081
H    3.1012431   1.6821463   5.3641131
O   -1.2291589   1.6992796   1.3153736
H   -1.7271634   1.9041519   2.1064931
H   -1.0570887   2.5505432   0.9133869
O    3.8244274  -1.2139654   2.9663421
H    4.2896392  -2.0323108   3.1387954
H    3.0631152  -1.2445126   3.5454119
O   -1.3515380  -1.1332049   4.0751969
H   -1.2787366  -1.2773290   3.1319157
H   -1.7881656  -1.9185144   4.4045851
O   -2.2682966   1.6389377   4.0224007
H   -3.1027286   1.7785398   4.4697101
H   -2.0914809   0.7047218   4.1311585
O    0.9735097   0.9411873   2.2522547
H    0.1130616   1.2710346   1.9312947
H    1.2881501   0.1900690   1.7146598
H    1.6370799   1.6558539   2.2856003
46
   Energy =    -882.2845423      kJ/mol
O   -1.9675149  -2.5407453   1.0889461
H   -1.6495037  -2.8349653   1.9422660
H   -1.3841314  -2.9615382   0.4577186
O   -0.5338998   0.8469260  -0.9680588
H    0.1923055   1.3796034  -0.6444359
H   -0.1148754   0.1596361  -1.4856516
O    1.5008134  -0.3870213   4.3839375
H    1.6104905   0.5249439   4.1153454
H    0.6338613  -0.4151313   4.7882333
O   -0.0362900  -3.7155891  -0.8034707
H    0.7109727  -3.8225350  -0.2152427
H   -0.1783205  -4.5875431  -1.1714040
O    0.7003118  -1.3587761  -2.4262800
H    0.5215836  -1.4966636  -3.3562771
H    0.4046805  -2.1647658  -2.0033923
O    1.7981469   2.3854006   0.1434249
H    2.1759882   3.1327708  -0.3197436
H    2.3346930   1.6402313  -0.1261902
O    0.8288807  -0.9321508   1.5357843
H    1.0098870  -0.7191910   2.4510636
H    1.1399987  -1.8313046   1.4329287
O    2.0865851  -3.6093369   1.1189054
H    2.9716094  -3.4481452   0.7924080
H    2.1858480  -3.6507959   2.0698414
O    2.8424367  -0.2697670  -0.5448427
H    2.2241613  -0.4901537   0.1515886
H    2.4436868  -0.6229800  -1.3398838
O   -1.4734464   1.1367417   2.9790116
H   -1.4776810   0.5505612   3.7354677
H   -0.6148660   1.5584991   3.0075009
O    1.2371052   2.2406811   3.0211016
H    1.4178398   3.1085795   3.3815716
H    1.4606754   2.3151495   2.0935661
O    1.9026553  -3.2440424   4.0197505
H    1.9341147  -2.3072044   4.2126134
H    2.4539115  -3.6455414   4.6911418
O   -1.3051232  -0.8041768   5.1380928
H   -1.3809966  -1.6820467   4.7646776
H   -1.8809974  -0.8182613   5.9023060
O   -1.0252640  -3.3896949   3.7459152
H   -0.0790504  -3.4744163   3.8614721
H   -1.3806339  -4.2198650   4.0627451
O   -1.9240468  -0.0622545   0.8600715
H   -1.3429854   0.2565269   0.1438790
H   -1.8774928  -1.0328936   0.9488307
H   -1.7209586   0.3811756   1.7052404
46
   Energy =    -882.2002647      kJ/mol
O    0.9131156  -3.8780927  -2.4500274
H   -0.0263003  -3.7512481  -2.3186521
H    1.0220248  -4.8275626  -2.4999964
O   -1.9007490   1.8358570  -0.0228030
H   -2.0551499   0.8963589   0.0739184
H   -2.6437469   2.2474349   0.4181153
O    0.9746677   2.2399811   0.1526616
H    0.0195090   2.2312544   0.2113719
H    1.2471606   2.9097174   0.7796003
O    4.0771542  -0.6041670  -2.7656357
H    4.9716232  -0.2998184  -2.9177813
H    3.5803062   0.1933530  -2.5841002
O    2.9263205  -2.4385501  -0.7300265
H    2.3573024  -3.0083900  -1.2470877
H    3.4347362  -1.9539821  -1.3800716
O    0.8587153  -0.6634836   0.1371631
H    1.1536281   0.2330150   0.2958070
H    1.6658103  -1.1635454   0.0172169
O    0.1447292  -0.1327698  -6.0164021
H    0.3606197  -0.3807567  -6.9151485
H    0.7294164  -0.6624068  -5.4746671
O   -1.4260493   1.1874002  -2.8042018
H   -0.9228166   1.8293183  -3.3047507
H   -1.6189391   1.6269652  -1.9762964
O   -1.9478923  -3.1507289  -2.1836874
H   -2.0842161  -2.5822637  -2.9413907
H   -2.6725536  -3.7748110  -2.2188852
O    1.6617845  -1.5639677  -4.0198130
H    2.5315997  -1.3022382  -3.7185317
H    1.5578237  -2.4606020  -3.7018658
O    0.4368282   2.4295886  -4.6113044
H    0.4963952   3.1975742  -5.1791962
H    0.3647851   1.6903460  -5.2147789
O    2.0167937   1.3582914  -2.3979985
H    1.7109662   1.8040749  -1.6083164
H    1.6025617   1.8342838  -3.1175083
O   -2.1830097  -1.2375837  -4.3368276
H   -1.5836642  -1.0491994  -5.0587331
H   -2.2727630  -0.4036185  -3.8760698
O   -2.0415905  -1.0638500   0.0781205
H   -2.1683399  -1.7588534  -0.5674460
H   -1.1214504  -1.1365380   0.3309249
O    0.0038063  -0.7847195  -2.2221210
H   -0.4992336   0.0148348  -2.4667623
H    0.6865848  -0.9915179  -2.8878790
H    0.3917987  -0.7005415  -1.3307392
46
   Energy =    -882.1058084      kJ/mol
O   -3.6861200  -0.2521813   0.7724814
H   -3.1769336  -0.0787316   1.5639962
H   -4.2112916  -1.0222508   0.9893663
O    0.1358316   0.4960650  -0.7238998
H    0.4297363   0.5359193   0.1859810
H    0.7843421  -0.0553061  -1.1612501
O   -2.8779255  -2.9170046   3.9318908
H   -2.5127705  -2.0481826   3.7655736
H   -3.0719067  -2.9200165   4.8690212
O    0.7486115  -4.0684159  -1.9771755
H    0.8035817  -4.4938677  -1.1217105
H    0.9078712  -4.7724019  -2.6055793
O    2.0104162  -1.4449129  -1.8564813
H    2.6604789  -1.2560159  -2.5329335
H    1.6432893  -2.2924537  -2.1069684
O    1.1332052   0.3651633   2.0624380
H    1.8594128   0.9010737   2.3806737
H    1.5212632  -0.4954588   1.9056199
O   -0.9864947  -2.0081270   1.1592022
H   -1.4557991  -2.7848439   0.8553678
H   -0.0641424  -2.2082711   1.0008994
O    0.9842198  -5.0480408   0.7941728
H    0.2769325  -5.1077436   1.4360697
H    1.5495452  -5.7948734   0.9903859
O    1.9404995  -2.2443702   0.9950614
H    1.8827145  -3.1994880   1.0112541
H    2.1258463  -2.0309983   0.0807473
O   -1.9343240  -2.8075191  -1.9870892
H   -1.0579039  -3.1705371  -2.1134104
H   -2.3307630  -3.3656444  -1.3183714
O   -1.8940060  -0.2282320   3.1642467
H   -1.3475002   0.4878661   3.4873354
H   -1.3484110  -0.6720082   2.5152166
O   -2.8349007  -4.2268878   0.3119180
H   -3.6115108  -3.8347175   0.7105788
H   -2.4601664  -4.7723058   1.0032534
O   -4.9119630  -2.7588477   1.7875300
H   -5.8262804  -2.9312020   2.0115143
H   -4.4436869  -2.8320961   2.6189164
O   -1.2836388  -5.1354656   2.6719593
H   -1.4219619  -5.8987489   3.2324203
H   -1.6729159  -4.4082178   3.1571657
O   -2.1068292  -0.4796128  -1.1331872
H   -2.7047937  -0.4157568  -0.3647170
H   -1.2291366  -0.1038274  -0.9316266
H   -2.0342506  -1.3995424  -1.4504372
46
   Energy =    -882.0695106      kJ/mol
O   -3.0216506  -0.9252318   3.5943131
H   -3.8349990  -0.5248063   3.9008667
H   -2.8184459  -1.5892701   4.2528055
O   -0.3744360  -1.4388488  -0.8761725
H   -1.1708317  -1.6474695  -0.3882354
H   -0.6506087  -1.4283361  -1.7923981
O    0.5597568   0.7404498   0.8105827
H    0.2292699   0.1223890   0.1589459
H    0.6825608   1.5565800   0.3261222
O    1.6499966   0.3754002   5.2021014
H    0.8481802   0.6637965   4.7664762
H    1.8607397   1.0840597   5.8097528
O   -0.6133537   0.7625300   3.4980226
H   -0.3681164   0.7936205   2.5734993
H   -1.4339138   0.2702482   3.5118390
O   -2.5809124  -2.0513101   0.8429078
H   -2.5784110  -2.9609040   1.1403703
H   -2.8253554  -1.5463336   1.6182127
O    2.4151605  -4.2132063   3.7690327
H    1.9301991  -4.8917731   3.2997664
H    3.0251658  -3.8626129   3.1203194
O    1.2534813  -3.2524588   0.7017495
H    0.9321691  -2.6723346   0.0117744
H    2.1786873  -3.0258077   0.7938059
O   -2.0329863  -3.0426692   5.3892021
H   -2.3066333  -3.2813401   6.2746425
H   -1.1086714  -2.8112371   5.4782664
O    0.7371313  -2.3407786   5.0621947
H    1.1501602  -1.4936514   5.2284295
H    1.4643019  -2.9229565   4.8427793
O    2.4780233  -0.6142052   2.5260211
H    1.9274194  -0.0952283   1.9400607
H    2.3565469  -0.2133866   3.3865089
O    3.9496931  -2.8434775   1.6218768
H    4.8829768  -2.7400975   1.4370920
H    3.6767620  -1.9912672   1.9611370
O    0.5588513  -5.8072352   1.9808317
H    0.7152811  -6.6368300   1.5301064
H    0.7893417  -5.1376308   1.3371272
O   -1.7795101  -4.2580115   2.7543683
H   -1.1702711  -4.9905946   2.6649196
H   -1.9657068  -4.2143348   3.6920647
O   -0.0895022  -2.3672211   2.6580734
H   -0.7948785  -3.0402269   2.6992206
H    0.3451724  -2.2558036   3.5245778
H    0.5596011  -2.5761978   1.9600912
46
   Energy =    -882.0695105      kJ/mol
O   -1.4889654  -3.4128074   0.9545558
H   -2.0786060  -3.9300194   0.4062248
H   -2.0628159  -2.7948097   1.4069115
O   -0.0750788  -0.2455325  -3.4528637
H   -0.3759449   0.5970969  -3.1132956
H    0.8277076  -0.3197425  -3.1441230
O    2.5277405  -3.4842160  -1.6843287
H    2.2665603  -3.4340875  -0.7650228
H    3.2486988  -4.1134730  -1.6946267
O   -1.3245992  -2.2860463  -4.9454943
H   -0.9215088  -1.4690572  -4.6524102
H   -1.3818586  -2.1972601  -5.8966461
O   -2.4504904  -0.8247585   1.8825255
H   -3.1512851  -0.4634288   2.4249080
H   -2.6112729  -0.4632264   1.0111503
O    1.0036934   0.9748810  -0.3313833
H    0.8914867   0.5010489   0.4924760
H    1.6018332   0.4295079  -0.8419205
O   -0.2188672  -3.5734655  -2.6209796
H   -0.3851499  -3.2134140  -3.4919356
H    0.7344145  -3.6375041  -2.5661670
O   -2.6150200  -4.7389413  -1.3777725
H   -1.7851956  -4.6278888  -1.8413565
H   -2.8936337  -5.6283659  -1.5949120
O   -3.3108780  -2.1221520  -2.7388999
H   -3.3014405  -3.0022668  -2.3631871
H   -2.7926393  -2.1979693  -3.5398566
O    2.5422583  -0.6288312  -2.2444788
H    3.3876249  -0.3200783  -2.5698684
H    2.6767941  -1.5609996  -2.0747338
O   -2.5128500  -0.1226645  -0.9060782
H   -2.9443387  -0.5960038  -1.6171468
H   -2.1796657   0.6749600  -1.3167297
O    1.5253079  -3.1313526   0.9745246
H    0.7141246  -3.6139226   1.1325093
H    1.3864320  -2.2842302   1.3975476
O    0.4744242  -0.5602443   2.1223834
H   -0.4803354  -0.5959676   2.1772405
H    0.7481631  -0.1775530   2.9557294
O   -1.0582947   2.1198905  -1.9480672
H   -1.0694267   3.0738007  -2.0241106
H   -0.3446634   1.9365116  -1.3373678
O   -0.6291059  -1.8284815  -0.8317926
H   -1.2777952  -1.1184249  -0.9967391
H   -0.9116256  -2.4026534  -0.0951143
H   -0.4582449  -2.3474075  -1.6403147
46
   Energy =    -881.9885482      kJ/mol
O   -2.5801181  -0.8950129  -1.4477064
H   -2.5274533  -0.7970146  -0.4971939
H   -2.7313424  -1.8300850  -1.5841708
O    1.0102456  -1.5425247  -3.4419834
H    1.8067792  -1.7972790  -2.9767029
H    0.5255341  -2.3602275  -3.5527448
O    1.7670622  -0.8735685   2.9759107
H    2.2879506  -0.8980108   2.1734588
H    2.4136129  -0.8770266   3.6814683
O   -2.8063843  -3.8094489  -1.6590057
H   -2.3912108  -4.0287652  -0.8251096
H   -3.6303625  -4.2961302  -1.6517555
O   -0.5405778  -3.9978532  -3.4714939
H   -1.3723230  -3.9849317  -2.9983297
H   -0.6966236  -4.5804450  -4.2145199
O    3.3595801  -2.4680822  -1.9042906
H    3.4815004  -1.8230124  -1.2079634
H    4.2450903  -2.6553025  -2.2152110
O    0.4761950  -1.3939847  -0.1755544
H    0.5328638  -2.3158991  -0.4259817
H   -0.3387440  -1.3305376   0.3221404
O   -1.2540199  -4.2683996   0.7024549
H   -0.4020599  -4.4095701   0.2900396
H   -1.0491184  -3.8508525   1.5388287
O    1.1004416  -4.1704864  -1.0220865
H    1.9611307  -3.8276272  -1.2619055
H    0.6406606  -4.2681883  -1.8556974
O    0.5650756   1.6823487  -0.8177782
H    0.4450083   2.6118868  -1.0111534
H    0.3761684   1.6057744   0.1172628
O    3.0854195  -0.3967704   0.2527271
H    3.2779904   0.4976801  -0.0278542
H    2.1728744  -0.5358840   0.0002194
O   -1.9816936  -0.6544948   1.3430726
H   -1.4870176   0.1128212   1.6300795
H   -1.8175712  -1.3119247   2.0188692
O    0.0977092   1.3702265   2.0255540
H    0.6762097   0.7280928   2.4364710
H   -0.0140648   2.0510414   2.6887651
O   -0.6362532  -2.6374638   3.0904884
H   -0.7501749  -3.0136272   3.9630560
H    0.2043882  -2.1821574   3.1337241
O   -0.5377049   0.1009194  -2.4182724
H   -1.3267891  -0.3245710  -2.0329288
H   -0.1034411   0.6917150  -1.7744082
H    0.0869141  -0.5618120  -2.7687348
46
   Energy =    -881.9424401      kJ/mol
O    4.7056067   1.0010194   0.9739112
H    4.4175079   0.2321432   0.4823019
H    5.6585688   0.9201987   1.0082978
O   -0.7720760  -0.7159826  -0.8849571
H   -1.4888763  -0.1758928  -0.5527651
H   -0.9145659  -0.7479448  -1.8307511
O    2.3175471  -1.3065291  -3.0747933
H    2.7624892  -1.8987165  -3.6807570
H    1.3948122  -1.3583819  -3.3232341
O    1.5722579  -1.2345329   1.7666358
H    1.2905422  -1.9564023   2.3282336
H    1.9113016  -0.5769390   2.3736538
O    3.2583720   3.1243278  -0.4654493
H    3.8206581   2.5053351  -0.0001176
H    3.0806525   2.7018078  -1.3055350
O   -0.3348109   2.0373745  -4.1681678
H   -0.6233750   2.4328408  -3.3458610
H   -0.5755839   2.6762535  -4.8387744
O    3.5641324  -1.2680348  -0.3868412
H    3.1351570  -1.3840530  -1.2344090
H    2.8724939  -1.4261521   0.2554097
O   -0.7273129   2.9054634  -1.5023060
H   -1.3262836   2.5408200  -0.8510606
H   -0.2576062   3.5963836  -1.0355554
O    2.6998521   1.1618276   3.0635862
H    3.0661470   1.3249220   3.9325393
H    3.4594751   1.1505017   2.4816104
O   -0.5221322  -0.8286014  -3.7668389
H   -0.5549484   0.0922903  -4.0251658
H   -1.0851491  -1.2749991  -4.3989721
O    0.5015422   2.2237271   1.5438212
H    0.6994742   3.1164455   1.2614598
H    1.2099706   2.0006750   2.1473344
O    2.1375918   1.5729221  -2.6285263
H    1.4122880   1.8318824  -3.1966155
H    2.3725632   0.6940353  -2.9255072
O    0.9573829   4.6930444   0.1107867
H    1.0976707   5.6351722   0.2033384
H    1.8174767   4.3445366  -0.1229487
O   -2.1595666   1.3961915   0.5940558
H   -1.4279638   1.5852887   1.1812959
H   -2.9384748   1.5017941   1.1399508
O    1.1895877   0.7361256  -0.4026516
H    1.5147202   1.1642160  -1.2170305
H    0.9859504   1.3953561   0.2873721
H    0.4198525   0.1649140  -0.5854370
46
   Energy =    -881.9101319      kJ/mol
O   -3.6006474   1.3679951   1.5288971
H   -3.8077310   0.6434030   2.1187563
H   -4.4448150   1.7836626   1.3543898
O    0.8372410   1.0693466  -0.8780489
H   -0.0245051   0.6878922  -0.7115032
H    0.9269241   1.0519663  -1.8306800
O    1.1264693   3.1357472   1.1450049
H    1.4285047   3.9815975   0.8146063
H    1.1073730   2.5700442   0.3733400
O   -2.0607986  -0.6812581   5.6575090
H   -2.5886924  -0.2375070   6.3210331
H   -2.6422616  -0.7591698   4.9014126
O   -1.0420382   2.0579814   2.6508568
H   -1.9018994   2.0288081   2.2317638
H   -0.5013670   2.5736122   2.0528178
O   -1.5866801  -0.1664395  -0.0165834
H   -1.7031206  -1.0422270   0.3512332
H   -2.3055118   0.3460981   0.3527911
O    2.4807527  -2.5481934   4.7774777
H    3.0377952  -3.0838543   5.3419441
H    3.0946650  -2.0410267   4.2466813
O    1.6271796  -0.9013901   1.1122692
H    1.5795059  -0.2718977   0.3930212
H    2.4732937  -0.7297996   1.5251844
O   -3.6948859  -1.0660527   3.1800808
H   -4.4940263  -1.5510362   3.3850608
H   -3.1725888  -1.6745859   2.6578314
O    0.6970923  -0.2964269   5.0819181
H    1.2133915  -1.0948873   5.1903039
H   -0.1451142  -0.4985694   5.4889536
O    2.3288858   1.6110338   3.3792427
H    1.8954949   2.2105000   2.7720658
H    1.7011368   1.4971583   4.0925554
O    3.8966272  -0.7229241   2.9469519
H    3.5083468   0.1176365   3.1889178
H    4.8320019  -0.5392473   2.8621686
O    0.6000644  -3.2452111   2.5259472
H    1.1270705  -3.2359800   3.3247154
H    1.0637098  -2.6610832   1.9262150
O   -2.0155148  -2.7058742   1.4697651
H   -1.1792590  -2.9542061   1.8632860
H   -2.3040370  -3.4909621   1.0047455
O   -0.1787539  -0.2631259   2.7401896
H    0.5121094  -0.4744664   2.0842714
H    0.1545465  -0.3653289   3.6515902
H   -0.5446505   0.6296749   2.5945465
46
   Energy =    -881.8790274      kJ/mol
O   -2.5418625  -4.2922724  -1.1578787
H   -2.9349093  -3.6443874  -1.7423533
H   -1.6561870  -4.4162404  -1.4985575
O   -3.3647609  -1.2375590   1.5445066
H   -2.7997942  -0.4713403   1.6423473
H   -3.9305873  -1.0248870   0.8025751
O    2.6380721  -1.2520852  -0.2986220
H    2.5924311  -2.1900495  -0.1142549
H    3.5629761  -1.0313647  -0.1905189
O   -3.5591883  -2.2247674  -3.0027457
H   -2.8217683  -1.7044157  -3.3210178
H   -3.9835213  -2.5496739  -3.7966150
O   -4.8564596  -0.6837156  -0.8928015
H   -4.6239517  -1.2791234  -1.6050379
H   -5.8063515  -0.5888181  -0.9602640
O   -1.5673455   1.1779016   1.4661699
H   -1.7520993   2.0249354   1.8714489
H   -1.7764879   1.3042781   0.5408917
O   -0.7569169  -1.6042491  -0.6165685
H   -1.3087599  -0.8523128  -0.8308404
H   -0.2807307  -1.3358893   0.1689766
O   -1.3499008  -0.4463382  -3.7672545
H   -1.3245036  -0.0125263  -4.6199054
H   -0.4310187  -0.6035088  -3.5509112
O   -2.3564897   0.8305581  -1.2960256
H   -2.0690309   0.6579359  -2.1923628
H   -3.2464522   0.4807155  -1.2582343
O   -0.0007093  -3.4761056   2.0513435
H    0.6956780  -3.8441992   1.5078336
H    0.2491827  -2.5603862   2.1732587
O    0.6454028  -0.6848500   1.8896953
H    1.3912815  -0.4913749   1.3221712
H    0.0965279   0.0974709   1.8390829
O    1.4356296  -0.9740930  -3.0833247
H    2.1599920  -0.6181600  -3.5975835
H    1.7624024  -0.9838495  -2.1838940
O    2.1548271  -4.1640776   0.1588686
H    2.6714320  -4.9693850   0.1800989
H    1.6016821  -4.2546202  -0.6168142
O    0.2912815  -3.8256664  -2.0722181
H   -0.0127448  -3.0165216  -1.6614823
H    0.7183456  -3.5389504  -2.8792258
O   -2.3169123  -3.4530681   1.1782841
H   -2.3828703  -3.7497936   0.2510360
H   -1.3923623  -3.4669814   1.4900523
H   -2.7181357  -2.5716427   1.2978444
46
   Energy =    -881.8385702      kJ/mol
O   -1.3586426  -0.0019081   1.9806876
H   -2.2074809  -0.1240080   2.4054421
H   -1.0391584   0.8341040   2.3196047
O   -2.8240337   4.6222287  -1.4676665
H   -2.6849729   5.4899621  -1.8465491
H   -1.9442854   4.3070583  -1.2613614
O   -4.2432556  -0.0613463   2.3379410
H   -4.4363077  -0.5805266   1.5575347
H   -4.8837809   0.6493971   2.3173896
O   -4.0839330   2.1713121  -2.3842702
H   -3.6279623   3.0022101  -2.2517918
H   -3.4797962   1.6476650  -2.9102587
O   -0.5281732  -1.7067357  -0.2106153
H    0.2384963  -2.2379440   0.0035971
H   -0.7334582  -1.2438649   0.6014561
O   -4.3244579  -0.7263980  -0.5423219
H   -3.9334829  -1.2766757  -1.2206907
H   -5.0675396  -0.3053747  -0.9740858
O   -3.5292378   3.1811678   0.9328823
H   -3.4894497   3.7869315   0.1930726
H   -4.4640573   3.0229867   1.0630452
O   -0.9694655   2.8830500   2.3422234
H   -0.7081997   3.5155589   3.0111957
H   -1.8478698   3.1591727   2.0814295
O   -0.4332144   3.3410944  -0.6017678
H   -0.2366297   2.4877077  -0.9876911
H   -0.3728838   3.1967411   0.3423580
O   -6.4618342   1.0947639  -1.3108775
H   -5.7741472   1.5704606  -1.7763348
H   -7.2076536   1.1042091  -1.9104735
O   -0.0836005   0.7476344  -1.8530013
H   -0.7334321   0.6388680  -2.5470763
H   -0.1177749  -0.0731018  -1.3620070
O   -6.1433267   2.1338067   1.4114823
H   -6.4101672   1.8058100   0.5529570
H   -6.9513943   2.4642839   1.8034808
O   -2.5343916  -2.2094945  -2.2636377
H   -2.5543140  -3.1263899  -2.5370554
H   -1.8479576  -2.1728620  -1.5978166
O   -2.3524222   0.2834623  -3.7651797
H   -2.4364054  -0.6129876  -3.4408718
H   -2.2133992   0.1855330  -4.7069512
O   -2.6123166   1.0274951  -0.0026088
H   -2.0951899   0.6496262   0.7335845
H   -3.2982921   0.4053020  -0.3100156
H   -2.9992120   1.8893774   0.2416381
46
   Energy =    -881.8302813      kJ/mol
O    2.6419292   0.3923606  -0.9528479
H    2.0331212  -0.0094874  -1.5723011
H    2.4467469   1.3281624  -0.9979049
O   -1.7791630   0.0206803   3.8277799
H   -0.8268291   0.0753028   3.7507871
H   -1.9356823  -0.1362850   4.7587551
O   -2.6563363   2.1230023   2.0109609
H   -3.3018522   2.7184916   2.3911621
H   -2.4745795   1.4910291   2.7062490
O   -1.0466507   1.9978597  -2.9740611
H   -1.5891329   2.3192193  -3.6939863
H   -1.6651169   1.8352973  -2.2620750
O    1.1619548   3.0683708  -1.3723698
H    1.5150694   3.8946730  -1.7015900
H    0.4907239   2.8239679  -2.0092117
O    0.1132987   2.1701563   1.1305566
H   -0.7929066   2.4253316   1.3023961
H    0.3581494   2.6667198   0.3499645
O    0.3716409  -3.3411731   0.9204866
H    0.6030789  -4.1714947   1.3362434
H    1.1438965  -2.7890894   1.0416318
O   -3.3546882  -1.3757303  -1.7484773
H   -2.7335603  -2.0819979  -1.5717362
H   -4.2090452  -1.8065971  -1.7651860
O    2.5933843  -1.4655395   1.2776458
H    2.6807169  -0.8468207   0.5527932
H    3.4936358  -1.6993005   1.5029328
O    0.1221382  -0.5588464  -2.1894482
H   -0.4015433   0.1061661  -2.6359539
H   -0.3769537  -1.3683871  -2.2962299
O   -1.0517252  -3.1650803  -1.6296462
H   -0.5431906  -3.3233857  -0.8345467
H   -0.9731287  -3.9770720  -2.1299894
O   -2.4624500   1.1106386  -0.6828702
H   -2.8960067   0.2780103  -0.8689076
H   -2.7526667   1.3399528   0.1997625
O   -1.8990631  -1.5284883   1.3632220
H   -1.9558235  -1.1658939   2.2470516
H   -1.3335232  -2.2950834   1.4545887
O    1.0232941   0.2627172   3.1980173
H    0.9393988   1.0399760   2.6460376
H    1.5935094  -0.3236327   2.7011275
O   -0.0393777  -0.2002105   0.2914783
H   -0.0574663  -0.2922669  -0.6798012
H   -0.0354926   0.7383009   0.5586242
H   -0.7777212  -0.6841105   0.7072611
46
   Energy =    -881.6899129      kJ/mol
O   -1.6841139  -0.4783237   3.4197744
H   -2.1361321  -0.3908847   4.2587530
H   -1.7933931  -1.3992528   3.1835563
O   -0.1614186  -5.6921353  -0.5352041
H    0.0941949  -6.5715247  -0.8130300
H    0.2501010  -5.1100390  -1.1736920
O    0.9551038  -0.6394089   2.1894734
H    0.1870748  -0.5937197   2.7585913
H    1.0125707   0.2302881   1.7942823
O    1.0640821  -3.7747901  -2.2636952
H    1.8660372  -3.3002010  -2.0457860
H    0.5385260  -3.1440844  -2.7554802
O   -1.7805003   0.4824753   0.6219242
H   -1.9435873   0.2385971   1.5328453
H   -2.1717293  -0.2255657   0.1105836
O    1.2453139  -0.3265248  -1.6659369
H    1.2922004   0.4649066  -1.1299433
H    2.1283905  -0.6935030  -1.6291401
O    0.9834338  -4.4445274   1.9048152
H    0.7746466  -4.9099922   1.0951228
H    1.7619961  -3.9304389   1.6917304
O   -1.5299119  -3.0332322   2.2456838
H   -2.1142700  -3.5540234   1.6950901
H   -0.7094145  -3.5256791   2.2571413
O   -2.8054190  -4.6259053   0.0581688
H   -2.0180115  -5.1281204  -0.1506868
H   -3.5124235  -5.2706541   0.0409931
O    3.4004413  -2.1788695  -1.3373178
H    3.4587393  -2.2999028  -0.3897928
H    4.2878795  -2.3442438  -1.6550535
O   -2.1791178  -1.9945309  -0.8546933
H   -1.9382919  -1.9992205  -1.7808856
H   -2.4998364  -2.8802729  -0.6860164
O    3.1584179  -2.3931677   1.5394643
H    3.8157761  -2.4886499   2.2283870
H    2.5195616  -1.7793203   1.9012727
O    0.7985236   1.6914280   0.3552842
H    0.8247058   2.6463781   0.4121709
H   -0.1333644   1.4752633   0.3819073
O   -0.7406216  -1.6501145  -3.3521407
H   -0.1481770  -0.9865014  -2.9993259
H   -0.9322576  -1.3519624  -4.2410908
O    0.1870461  -1.8553915   0.0661508
H    0.6363014  -1.3217129  -0.6161559
H    0.2982536  -1.4635502   0.9528745
H   -0.7560243  -1.9844053  -0.1486965
46
   Energy =    -881.6477951      kJ/mol
O   -1.7002851  -2.9062060  -1.6320510
H   -2.0082418  -2.3630322  -2.3572931
H   -1.0700391  -3.5050914  -2.0320230
O    1.1109744  -2.7868237   1.1588070
H    1.5464378  -2.9452470   0.3214749
H    1.6496863  -2.1217747   1.5870014
O   -0.0434766  -2.6712984  -5.1349212
H    0.1549136  -2.9825281  -6.0178870
H    0.1055723  -3.4319371  -4.5736151
O    1.2163494   1.6789976   1.6635973
H    1.2010703   2.5093565   2.1391202
H    1.3975989   1.9254626   0.7568146
O    2.8764448  -0.6550650   2.1336706
H    2.3570635   0.1450865   2.0571729
H    3.1767608  -0.6598428   3.0423172
O    2.3800195  -3.0609455  -1.4761222
H    1.9715757  -2.3408197  -1.9561679
H    3.2245567  -2.7113565  -1.1925808
O    1.1397077  -0.9491566  -3.0919334
H    0.9600162  -1.3516729  -3.9413702
H    1.9528745  -0.4623409  -3.2246797
O    1.5218364   2.1237785  -1.1369934
H    2.2043289   1.6364511  -1.5980436
H    0.7101400   1.8759730  -1.5792520
O    4.4694283  -1.2621845  -0.2774565
H    4.0472488  -1.0086168   0.5431037
H    5.3750495  -1.4512012  -0.0325599
O   -1.2899573   0.3886571   0.6874730
H   -1.2361677   0.6240433  -0.2385677
H   -0.5449076   0.8332000   1.0913711
O    0.3432316  -4.5846582  -2.9262598
H    0.3392383  -5.5383487  -2.8468255
H    1.1049588  -4.3051369  -2.4188242
O   -1.0018829   0.7631791  -2.1464768
H   -1.7734438   0.6126319  -2.6922612
H   -0.3610316   0.1232576  -2.4557685
O   -2.4136489  -1.3242326  -4.0088121
H   -1.7514119  -1.7142344  -4.5790682
H   -3.2314380  -1.4086523  -4.4986544
O    3.5952941   0.4638337  -2.4959882
H    4.0068807  -0.0246683  -1.7833779
H    4.3182935   0.9287809  -2.9166390
O   -1.1899427  -2.0759627   0.6117175
H   -1.2641479  -1.1041885   0.6600305
H   -1.4342158  -2.4066052  -0.2732637
H   -0.2978970  -2.3766105   0.8687215
46
   Energy =    -881.5679849      kJ/mol
O   -2.8525575  -0.8970708   0.9413632
H   -2.7982779  -1.8045017   0.6422408
H   -2.3897618  -0.3955268   0.2704496
O    0.0879264  -6.4219543  -0.7100208
H    0.4004553  -7.2827533  -0.9878735
H    0.8818217  -5.8939719  -0.6274613
O   -1.5930107  -1.1951847   3.5290711
H   -2.1794461  -1.0801495   2.7816009
H   -2.0820530  -0.8450115   4.2734283
O    2.2808046  -4.6487647  -0.5107146
H    2.5083958  -4.4090786   0.3873968
H    2.6932654  -3.9746730  -1.0504625
O   -0.9107367   0.4361360  -0.8645143
H   -1.0408029   1.2215897  -1.3955479
H   -0.5021151  -0.1911748  -1.4606358
O    3.1160815  -1.2918623   0.6958316
H    2.4354411  -0.7168519   1.0450350
H    3.1154226  -2.0478215   1.2826676
O   -1.3489698  -5.9033334   1.8370174
H   -1.7693598  -6.6659751   2.2338816
H   -0.8230424  -6.2639083   1.1234088
O   -2.0767212  -3.6045503   0.2505349
H   -1.9898329  -3.9094241  -0.6524344
H   -1.9999459  -4.3981563   0.7798235
O   -1.1459438  -4.3631282  -2.4345581
H   -1.6149998  -4.7004866  -3.1974651
H   -0.7154338  -5.1309627  -2.0591350
O    2.7499457  -3.7679412   2.2335928
H    3.3015414  -4.1077455   2.9379553
H    1.8736347  -3.7236533   2.6156514
O    0.3597401  -1.8945385  -2.0892084
H   -0.0424406  -2.6938135  -2.4287099
H    1.2950030  -2.0063809  -2.2584005
O    0.0115018  -3.5929764   3.0589071
H   -0.5308448  -4.3515391   2.8437466
H   -0.6122619  -2.9256734   3.3443487
O    0.4591617  -0.2872594   1.6217684
H   -0.0210847   0.2372876   0.9814051
H   -0.1516135  -0.3936080   2.3508054
O    3.2003073  -2.2190290  -2.0130001
H    4.0011915  -1.9940152  -2.4860798
H    3.2985974  -1.7955291  -1.1604520
O    0.2086049  -2.4741657   0.3627822
H    0.3757641  -2.2769951  -0.5781573
H    0.2607156  -1.6671176   0.9088072
H   -0.6461996  -2.9291205   0.4832441
46
   Energy =    -881.4752855      kJ/mol
O   -0.3409856  -4.2191647  -2.1990023
H    0.3772193  -4.8332062  -2.3506137
H   -0.5536719  -4.3234235  -1.2717775
O   -2.7788057   1.9027582  -0.3843950
H   -2.5802522   2.7683520  -0.0277786
H   -2.0834641   1.7409029  -1.0216973
O   -1.0921301  -4.1975221   0.5638366
H   -1.8870961  -4.3195932   1.0824684
H   -0.6393242  -3.4685107   0.9873464
O   -5.6463419  -1.3168786  -0.0898828
H   -5.6201004  -0.6095928  -0.7340174
H   -5.4613348  -2.1082140  -0.5952657
O   -3.0409777  -5.1491316  -3.0187031
H   -3.1742259  -5.2283124  -3.9630688
H   -2.1279515  -4.8772538  -2.9275051
O   -3.7245317  -4.4614982   1.8049712
H   -4.0630409  -3.6545250   2.1923431
H   -3.9759588  -5.1477163   2.4228226
O   -2.4397986  -0.6168935   1.0338416
H   -2.6434414   0.2600474   0.7092565
H   -3.1887108  -0.8492260   1.5824793
O    0.3785051  -1.3156758  -1.5690913
H    0.2279784  -2.1971309  -1.9100163
H    0.4745152  -1.4371870  -0.6247035
O   -0.8441945   1.1114590  -2.3910211
H   -0.2581936   1.5961372  -2.9720041
H   -0.3425386   0.3373697  -2.1361126
O   -4.6630969  -1.7682238   2.5289112
H   -5.2400241  -1.4851602   3.2380524
H   -5.1706451  -1.6162216   1.7319536
O   -3.1295280  -0.6213465  -2.9906635
H   -2.3873641  -0.0175658  -3.0128641
H   -3.8818167  -0.0686753  -2.7797906
O    0.2312449  -1.6916996   1.3662261
H   -0.5907335  -1.2059029   1.4310668
H    0.7514459  -1.3824918   2.1075982
O   -4.3867330  -3.7916906  -0.9305021
H   -4.2279906  -4.2484897  -0.1046773
H   -4.0483882  -4.3846135  -1.6011857
O   -5.2264745   1.0263292  -1.7881004
H   -5.8611389   1.6944482  -2.0463044
H   -4.5627407   1.5052626  -1.2921855
O   -2.5763919  -2.0563697  -1.0405362
H   -2.7624240  -1.4876761  -1.8113573
H   -2.5281372  -1.5338160  -0.2178608
H   -3.2304874  -2.7765586  -0.9652197
46
   Energy =    -881.3688025      kJ/mol
O    1.2741130  -1.4765408   3.7055423
H    0.4188480  -1.8780450   3.8577510
H    1.7517598  -2.1208100   3.1834102
O   -0.9011404   1.4935920  -0.7437110
H   -0.8638192   0.7403225  -1.3328149
H   -0.0040655   1.5938450  -0.4258161
O   -0.7211703  -1.1182696  -2.2013174
H    0.0440900  -1.3068748  -1.6584951
H   -0.4482530  -1.3496649  -3.0889117
O   -0.7403290  -4.5008454   1.2243728
H   -1.0538824  -5.3911947   1.0668493
H   -1.2501313  -3.9574966   0.6237690
O    2.0019285  -3.5309997   1.6038233
H    2.6674462  -4.2178338   1.5692343
H    1.1725278  -3.9951630   1.4920277
O    1.1582070  -1.3146021  -0.0027090
H    1.6790901  -0.5270726   0.1532700
H    1.6194106  -2.0050668   0.4731072
O   -4.1316832  -1.5352697   3.5509783
H   -4.4557449  -1.3774774   2.6644475
H   -4.9125797  -1.7651635   4.0541689
O   -3.3189225   1.7507669   0.7542096
H   -3.6874679   2.6159172   0.5766126
H   -2.5088942   1.7262857   0.2451850
O    0.3697320   1.2103409   3.0331339
H   -0.4787945   1.3494977   3.4532403
H    0.7750972   0.5064727   3.5391970
O   -1.4530628  -2.4145709   3.1415141
H   -1.4135493  -3.2231516   2.6311347
H   -2.3854569  -2.2856167   3.3143242
O   -2.2848422  -2.5590926  -0.1735248
H   -3.0535050  -2.0394556   0.0609665
H   -1.9066014  -2.1020209  -0.9244379
O   -4.5421363  -0.8732329   0.7448877
H   -5.3526639  -0.8720009   0.2360708
H   -4.2142025   0.0231345   0.6753456
O   -2.4810966   1.0031142   3.4715824
H   -3.0447395   0.2601038   3.6862766
H   -2.8242271   1.3320255   2.6409620
O    1.7974775   1.4433559   0.5431004
H    2.4747430   2.1166323   0.4809585
H    1.4446149   1.5393458   1.4274788
O   -0.7399883  -0.6014340   1.5475371
H   -0.3983914   0.1217081   2.1066101
H   -0.0613713  -0.9158279   0.9207826
H   -1.0886418  -1.3341467   2.0895320
46
   Energy =    -881.2917194      kJ/mol
O   -1.2849143  -0.4664941   3.4581147
H   -1.4812447  -1.3768356   3.2376970
H   -1.6871223  -0.3357149   4.3165882
O   -0.2522639  -6.0091789  -0.6560327
H    0.1027154  -5.4221024  -1.3232524
H   -0.0941401  -6.8876546  -1.0011828
O    1.2450719  -0.4914739   2.0656523
H    1.2590189   0.3331371   1.5801902
H    0.4958625  -0.4096706   2.6554358
O    0.8252839  -3.9507148  -2.2525222
H    1.6479489  -3.5486098  -1.9743402
H    0.3822945  -3.2671505  -2.7548682
O   -1.6790332   0.5911006   0.7142261
H   -1.9328231  -0.1804520   0.2081149
H   -1.7458071   0.3115025   1.6270335
O    1.7653245   0.0095489  -2.1603467
H    2.3653163   0.5086122  -2.7142393
H    1.5110637   0.6217780  -1.4701451
O    0.9337596  -4.2582203   1.3378402
H    0.8048548  -4.9719795   0.7135144
H    1.8841026  -4.1710419   1.4092495
O   -1.5382682  -3.0769284   2.3463468
H   -0.7371806  -3.6000814   2.3258325
H   -2.1168063  -3.4996236   1.7119387
O   -2.6908368  -4.4854234  -0.0470221
H   -3.4954626  -4.9926854  -0.1524444
H   -1.9900287  -5.0998441  -0.2642929
O    3.1623389  -2.4708606  -1.2679846
H    3.3398594  -2.4269950  -0.3286159
H    2.8259720  -1.6026279  -1.4890740
O   -1.8426032  -1.8669474  -0.8011321
H   -1.5815875  -1.8076998  -1.7199421
H   -2.2235710  -2.7407260  -0.7161276
O    3.3171689  -2.5491344   1.6831886
H    4.1273147  -2.4893705   2.1890969
H    2.7840203  -1.8191770   1.9974592
O    0.8845179   1.6627360   0.0659630
H    0.9052879   2.6183055   0.1139936
H   -0.0341170   1.4355596   0.2086236
O   -0.4934999  -1.4889795  -3.3072265
H    0.2207155  -0.9061421  -3.0502283
H   -0.7186823  -1.2145939  -4.1959654
O    0.4600648  -2.0440674   0.2326600
H    0.6396441  -2.9426428   0.5680689
H   -0.4482715  -1.9708541  -0.1162678
H    0.6327121  -1.3694299   0.9162116
46
   Energy =    -881.2537691      kJ/mol
O    5.5134047   1.3394982   0.6833253
H    6.3900112   1.5496989   0.3620342
H    4.9438796   1.4635378  -0.0756915
O   -0.2307704  -1.6682890   2.7481354
H   -0.6372003  -2.4085870   3.1982740
H    0.6991228  -1.7382871   2.9631938
O   -0.7552870   1.1977132   2.7619176
H   -0.7193464   0.2474812   2.8697074
H   -1.5059540   1.4704476   3.2891426
O    2.2119170   4.0938425  -0.1799219
H    1.4323918   3.5820034   0.0350490
H    2.7340644   4.0834432   0.6220165
O    3.9724757   3.4873347   2.1821090
H    4.6101996   2.8816174   1.8049274
H    4.4997756   4.1085259   2.6840327
O    2.1391818   1.3683049   2.8377265
H    2.5892851   2.2103345   2.7725767
H    1.2127785   1.5968597   2.9111495
O    3.2216699  -2.0258096  -1.3588322
H    2.3877315  -2.1541591  -0.9072523
H    3.8701312  -1.9812245  -0.6564352
O   -0.5105233   0.2386422  -2.0417741
H   -1.2253342   0.2687568  -2.6773761
H    0.2810573   0.1659966  -2.5746662
O    4.9101247  -1.5879045   1.1258437
H    5.6943484  -2.1020827   1.3168022
H    5.2259911  -0.6875455   1.0521322
O    3.3813071   1.6665251  -1.2057698
H    2.9723964   1.3202010  -1.9986778
H    2.9484659   2.5076323  -1.0607234
O    2.1584744  -0.0557220  -3.2045589
H    2.5670666  -0.7599450  -2.7015941
H    2.4235965  -0.2221751  -4.1089121
O    0.2262369   1.9929511   0.1674737
H   -0.2976064   1.7402330   0.9274559
H   -0.1723847   1.5235972  -0.5650965
O    0.6847124  -1.3949407   0.0076618
H    0.1806700  -1.5472817   0.8067767
H    0.0689643  -0.9653782  -0.5857872
O    2.6288291  -1.5371155   3.1782456
H    2.6462560  -0.5920886   3.3281516
H    3.3732384  -1.7017353   2.5997938
O    2.4992291   0.2215960   0.6411505
H    2.2993107   0.7292727   1.4501516
H    1.7524797  -0.3543211   0.3904107
H    2.7544451   0.8111359  -0.0933514
46
   Energy =    -881.1761736      kJ/mol
O    0.3775219  -3.8829491   0.2778403
H    0.3596094  -3.5047684   1.1567657
H    1.0971969  -4.5132628   0.3028172
O   -2.2384804   1.9266566  -0.7526908
H   -2.3329475   2.8312355  -1.0504562
H   -1.9588214   1.4459855  -1.5315344
O    0.1471320  -2.5904391   2.8590960
H   -0.7752458  -2.7039062   3.0875597
H    0.3706657  -1.7206713   3.1898344
O   -3.8222151   0.3824602   1.1183811
H   -4.5498703  -0.0638607   0.6857533
H   -3.4568556   0.9545102   0.4437534
O   -2.2628254  -4.3840035  -0.8751572
H   -1.3871790  -4.3327312  -0.4924486
H   -2.2976661  -5.2511824  -1.2784415
O   -2.7763364  -2.3953028   2.9384673
H   -3.1675070  -1.6304329   3.3601436
H   -3.5143078  -2.8472018   2.5297660
O   -0.4214420   0.4183777   0.9172022
H   -0.9528686   1.1229914   0.5471258
H   -0.3874404   0.6106428   1.8540742
O    0.6404386  -1.2890398  -1.2328924
H    0.6643948  -2.1648634  -0.8479114
H    0.5903471  -0.6983492  -0.4816090
O   -1.3151941   0.0823129  -2.8222774
H   -1.0423404   0.2121714  -3.7303186
H   -0.5718400  -0.3565382  -2.4091362
O   -3.2959651   0.2929928   3.9294087
H   -3.5702833   0.4903056   3.0340493
H   -3.9609170   0.7056977   4.4801945
O   -3.1459584  -1.7271871  -1.4999374
H   -2.8439880  -2.6294132  -1.6031517
H   -2.5788296  -1.2170941  -2.0778831
O   -0.3674642   0.3841950   3.7622592
H   -1.2991349   0.3913502   3.9808681
H    0.0460580   0.8935262   4.4589890
O   -4.4685493  -3.7030360   1.0545736
H   -3.8468463  -4.0271380   0.4031947
H   -4.9989631  -3.0621713   0.5814933
O   -5.7491554  -1.3492066  -0.3030864
H   -5.0539939  -1.4452051  -0.9537677
H   -6.5520366  -1.2778082  -0.8189694
O   -1.7902159  -1.6773937   0.7247861
H   -2.2640161  -1.9086311   1.5459001
H   -2.3969269  -1.6503630  -0.0389919
H   -1.3036037  -0.8370644   0.8209151
46
   Energy =    -881.0460316      kJ/mol
O   -1.5676255   1.6992655  -0.9263960
H   -0.7826637   1.1569535  -1.0011217
H   -1.4089578   2.4334724  -1.5193682
O    0.4765776  -4.0449606   1.4748412
H    0.9231803  -4.8622215   1.6950273
H   -0.2198489  -3.9692835   2.1268492
O   -3.9825377  -0.0282922  -0.9435685
H   -4.5273244   0.4567752  -0.3240781
H   -3.2097618   0.5228476  -1.0656894
O   -1.8942256  -3.3215605   2.8600326
H   -2.7677039  -3.5335760   2.5314960
H   -2.0537965  -2.7803081   3.6329713
O   -2.5116476   2.3487894   1.7944264
H   -1.8584563   2.0233551   2.4135265
H   -2.1061701   2.2329649   0.9353432
O   -4.1877777  -0.9854059   2.5488131
H   -4.7273762  -0.2842467   2.1840384
H   -4.5720044  -1.7895457   2.2001292
O   -1.1531852  -2.4265911  -0.2562943
H   -1.9562910  -2.8118095  -0.6062644
H   -0.7356068  -3.1399888   0.2259330
O    0.6058884  -0.2657937  -1.0094883
H    0.0597147  -1.0498765  -0.9569548
H    1.1837672  -0.4258450  -1.7553374
O    1.4276971  -1.2384065   1.7999156
H    1.2530179  -2.1731271   1.6920466
H    1.3832679  -0.8823926   0.9127113
O   -4.5256315  -3.6425947   1.5485974
H   -5.1563240  -4.3585583   1.6225870
H   -4.4149403  -3.5171965   0.6063268
O   -0.5711301   0.2741881   3.1568525
H   -0.9234040  -0.1937925   3.9136540
H    0.2187677  -0.2118856   2.9209604
O   -3.8745541  -2.8708475  -1.1601934
H   -3.9770445  -1.9194837  -1.1761250
H   -4.2221660  -3.1634342  -2.0024584
O   -5.2158097   1.4058599   1.3668396
H   -5.8874596   2.0769790   1.4865752
H   -4.3935210   1.8505921   1.5715489
O   -2.4012524  -1.2086252   4.8874583
H   -2.7115665  -1.1434074   5.7903996
H   -3.1585499  -0.9647004   4.3556195
O   -2.0083076  -0.6353975   1.3048808
H   -1.6670415  -1.3990279   0.8022959
H   -2.8853510  -0.8262769   1.6876934
H   -1.3758284  -0.3517427   1.9916819
46
   Energy =    -880.9502163      kJ/mol
O    0.9747884   0.8756122   1.0155342
H    1.5091683   0.6813006   1.7852954
H    0.2369486   0.2692363   1.0767870
O   -2.0089218   5.0435370  -2.8894465
H   -2.1731111   5.9236119  -3.2276200
H   -1.0659090   4.9186451  -2.9942329
O   -1.2122582  -1.0104857   0.8157726
H   -1.0025796  -1.5828254   0.0779966
H   -2.1208963  -0.7499666   0.6662467
O   -3.6723889   2.6817728  -3.1760761
H   -3.3624481   2.0792858  -3.8519439
H   -3.1178634   3.4557650  -3.2724547
O    1.3522856  -0.2933748  -1.7166492
H    0.9101026   0.3641257  -2.2533227
H    1.3807090   0.0917091  -0.8410044
O   -0.5878295  -2.4289584  -1.7799363
H   -0.1355502  -3.2719663  -1.8050831
H    0.1137499  -1.7793371  -1.8203081
O   -2.3995081   3.8515331  -0.2720042
H   -3.3301558   3.6504756  -0.1754531
H   -2.3494983   4.3773378  -1.0700517
O    0.6849118   3.4980703  -0.2340388
H   -0.0890055   3.8747555   0.1843049
H    0.8421079   2.6831285   0.2424173
O    0.7450570   4.1897130  -3.0063001
H    0.8708940   3.9985633  -2.0770649
H    1.5824060   4.5550386  -3.2913178
O   -3.5422971   0.0636272  -0.7874911
H   -3.6131515  -0.4502765  -1.5916888
H   -4.2621245   0.6920302  -0.8404940
O   -0.3846080   1.5378422  -3.1830205
H   -0.9687272   1.3518069  -3.9178994
H   -0.0326345   2.4076970  -3.3709526
O   -5.1098966   2.5325103  -0.7421554
H   -6.0334876   2.7831711  -0.7422440
H   -4.8254087   2.6655968  -1.6461498
O   -3.0100296  -1.5932288  -3.1283496
H   -2.2086251  -1.9380780  -2.7350545
H   -3.5155193  -2.3710916  -3.3634261
O   -2.4914015   0.6536417  -4.9123875
H   -2.6803371  -0.1621344  -4.4490691
H   -2.6197907   0.4397385  -5.8362992
O   -1.5633265   1.5795061  -0.9859708
H   -1.8470441   2.4794581  -0.7374224
H   -2.3114389   0.9533613  -0.9646150
H   -1.1216844   1.5746501  -1.8560940
46
   Energy =    -880.9364514      kJ/mol
O   -4.1683300   3.3805118  -0.1164892
H   -4.6554268   2.7355070   0.3959138
H   -4.6710460   4.1895159  -0.0235364
O   -0.2550547   1.9748397  -3.3413476
H   -0.1308298   2.2942644  -4.2348729
H   -1.1926768   2.0762962  -3.1787976
O    0.8234436   2.5811188  -0.7417864
H    1.5596483   3.1922695  -0.7604644
H    0.5920341   2.4565445  -1.6619940
O   -0.9612694   0.7516861   3.0106452
H   -1.2471447   1.4399799   2.4103302
H   -0.7930481   1.2075003   3.8351367
O   -1.6452367   2.2765739   0.6488925
H   -0.9009172   2.6097537   0.1480623
H   -2.3802787   2.8277743   0.3810445
O   -3.0008789   2.0667757  -2.5026921
H   -3.5375036   1.2760339  -2.5538047
H   -3.4454964   2.6168321  -1.8580181
O   -2.2069445  -3.0765396   0.7459683
H   -1.3398053  -2.9547210   0.3598581
H   -2.1193543  -3.8592259   1.2896422
O   -0.9096620  -0.7151753  -2.3732681
H   -0.4274105   0.0120099  -2.7663157
H   -0.2309389  -1.2877275  -2.0163786
O   -5.3092482   1.1379923   1.3462700
H   -6.1188914   1.0710875   1.8520890
H   -4.7121236   0.5196564   1.7669292
O   -3.3996744  -0.7865802   2.3050548
H   -2.6093539  -0.3796594   2.6595408
H   -3.0839255  -1.5671753   1.8502746
O    0.8665935   0.0027159   0.7242910
H    0.4006332   0.2109587   1.5338385
H    0.9529697   0.8430477   0.2745879
O    0.4267970  -2.5233181  -0.4803529
H    0.6853165  -1.7308130  -0.0102948
H    1.2092777  -3.0741932  -0.4697714
O   -4.5873589  -3.0172089  -0.9557535
H   -3.7734137  -3.1802907  -0.4795721
H   -4.6205751  -3.7080821  -1.6171476
O   -4.5076748  -0.1805833  -1.1312568
H   -4.9987608   0.1473105  -0.3781489
H   -4.6559678  -1.1259678  -1.1208329
O   -2.1347927  -0.0065446  -0.3392338
H   -3.0804012  -0.0865202  -0.5664211
H   -1.5669737  -0.2411147  -1.0973525
H   -1.9253933   0.8848201  -0.0018816
46
   Energy =    -880.8866418      kJ/mol
O   -2.2899852  -2.3684052  -0.6453230
H   -2.3420349  -3.2566912  -0.9975874
H   -2.5666192  -2.4557057   0.2666548
O    2.1489652  -6.0530565  -1.2592427
H    2.8634809  -6.6890824  -1.2873437
H    2.5540050  -5.2521740  -0.9270060
O   -2.4797014  -2.1561948   2.2268300
H   -3.1631153  -2.1128101   2.8953467
H   -2.1119479  -1.2730107   2.2024482
O    3.2367477  -3.6152756  -0.2757783
H    3.1022435  -3.4052060   0.6481431
H    3.3599462  -2.7659077  -0.6991547
O   -1.1592633   0.1896485  -1.1717725
H   -1.0832319   0.5079371  -2.0710850
H   -1.6989052  -0.5976492  -1.2410552
O    1.3864333  -0.8252116   0.8152697
H    0.6663610  -0.3492795   1.2285924
H    1.7528415  -1.3624289   1.5174049
O   -0.2598588  -6.2480240   0.4067868
H   -0.4177465  -7.1425091   0.7081491
H    0.5759808  -6.2954108  -0.0568703
O   -1.6702639  -4.8877146  -1.8046683
H   -1.0254787  -4.8984931  -2.5117660
H   -1.2833389  -5.4320804  -1.1192442
O    0.7815994  -4.9374782  -3.6043285
H    0.8768030  -5.4655107  -4.3967736
H    1.2972645  -5.4005832  -2.9444235
O    2.5189450  -2.8701812   2.4892831
H    2.9179430  -3.0633136   3.3374291
H    1.6708204  -3.3126281   2.5171538
O    0.9026958  -2.1249066  -2.9905547
H    1.0304972  -3.0030691  -3.3488125
H    1.7888813  -1.7935358  -2.8466105
O   -0.1013616  -3.8769059   2.1282348
H   -0.2804542  -4.6644863   1.6149180
H   -0.9534763  -3.4507286   2.2183727
O   -1.1250315   0.4111542   1.6890573
H   -1.2507468   0.5146849   0.7460153
H   -1.2828970   1.2836977   2.0490540
O    3.1483426  -0.9205971  -1.5503946
H    3.8345755  -0.2655326  -1.6761962
H    2.6342178  -0.5906018  -0.8137604
O    0.2451221  -2.5624551  -0.6229019
H    0.5511252  -2.4360268  -1.5408145
H    0.6614233  -1.9192166  -0.0186477
H   -0.7282330  -2.5244461  -0.5652762
46
   Energy =    -880.7859120      kJ/mol
O   -1.6411476   6.4552830   0.9584643
H   -1.7190179   7.4078153   0.9087693
H   -2.5441476   6.1393899   0.9328948
O   -1.2548052   2.4894612   2.6454837
H   -2.2109457   2.4921420   2.6049942
H   -1.0390788   1.7141276   3.1633363
O   -4.0670989   2.6004028   2.2078149
H   -4.2273857   3.4174709   1.7360531
H   -4.8572095   2.4668403   2.7310142
O   -3.4074938   3.2828756  -1.7131727
H   -3.7155008   3.0461065  -2.5877717
H   -3.2606582   2.4444677  -1.2757225
O   -4.2087664   5.0049171   0.4858516
H   -5.0285174   5.4634019   0.3024088
H   -4.0410698   4.4891285  -0.3026224
O    0.3838300   4.7939009   2.3625268
H   -0.2330363   4.1074794   2.6158108
H   -0.1631517   5.4758508   1.9731600
O    2.4028030  -0.6725160   1.2234320
H    3.0536836  -1.3528149   1.0519705
H    2.5452578  -0.4296750   2.1380828
O   -0.3500465   0.1429936   3.9932125
H   -0.5866553  -0.3688506   4.7664415
H    0.5934571   0.2800485   4.0760873
O   -0.8164514   4.4123295  -0.9813678
H   -1.0273881   5.1717714  -0.4385924
H   -1.6532506   4.1534852  -1.3668777
O    2.2127062   2.1332883   0.4277014
H    2.5572862   2.5996856   1.1890092
H    2.3978204   1.2116981   0.6072999
O   -2.9775903   0.9885110  -0.0460749
H   -3.4040465   1.3204879   0.7437210
H   -2.2714768   0.4305419   0.2793870
O   -0.6780532  -0.4901215   1.1173515
H    0.2110308  -0.7229546   0.8505752
H   -0.6353875  -0.4359970   2.0718678
O    2.5076335   0.6990867   3.8479530
H    3.1307657   0.5289504   4.5540770
H    2.6284768   1.6253120   3.6397350
O    2.8522392   3.4601567   2.9619961
H    2.0848854   4.0147789   2.8226629
H    3.5687941   4.0761553   3.1134761
O   -0.2490726   2.3804143   0.3327371
H   -0.4856386   3.1935534  -0.1520588
H    0.7188647   2.2765682   0.3998110
H   -0.6699434   2.3572315   1.2128030
46
   Energy =    -880.5731322      kJ/mol
O   -0.9409488  -3.3020392   2.0284652
H   -1.4065635  -3.4612964   1.2076782
H   -1.2531642  -3.9881344   2.6180805
O    0.6443070   0.0742982  -3.2673351
H   -0.0517538   0.4231917  -2.7108965
H    1.4442983   0.1995800  -2.7572667
O    3.4347319  -2.6425672  -0.9170945
H    3.0371218  -2.6775178  -0.0473037
H    4.1626265  -3.2622984  -0.8728914
O   -0.5805243  -2.3326885  -4.2205829
H   -0.1834658  -1.4747000  -4.0720852
H   -0.3783048  -2.5354935  -5.1337251
O   -0.8206379  -0.5505121   3.0173271
H   -1.0086963  -1.4271651   2.6827156
H   -1.2438647   0.0397178   2.3941426
O    1.2982847   0.7057152   0.3977510
H    1.6657907   0.5098638   1.2593965
H    2.0418424   0.6380214  -0.2009065
O    0.6485785  -3.0481277  -1.6630496
H    0.4594529  -2.8661275  -2.5833532
H    1.6037699  -3.0309620  -1.6067813
O   -2.0444375  -3.6279564  -0.6107890
H   -1.1905144  -3.7237972  -1.0320740
H   -2.5952988  -3.2167330  -1.2765957
O   -3.2000537  -2.0307683  -2.8901902
H   -3.9695729  -2.2153205  -3.4283648
H   -2.4571334  -2.1861583  -3.4730922
O    3.1405814   0.1340090  -1.7048849
H    3.9356876   0.5315479  -2.0593144
H    3.3901366  -0.7693788  -1.5113289
O   -1.8121871   0.1567951  -1.6449521
H   -2.5052868  -0.4132699  -1.9773523
H   -2.2377459   0.6809988  -0.9667475
O    1.8742632  -2.5740277   1.4548884
H    2.0009806  -1.8652234   2.0852774
H    1.0186851  -2.9413223   1.6760942
O    2.0061644  -0.0913687   3.0624217
H    1.0714321  -0.1914762   3.2416014
H    2.3842485   0.1709079   3.9015371
O   -1.5093657   1.5456554   0.9368169
H   -1.7079517   2.3992192   1.3213213
H   -0.5662543   1.5688556   0.7760255
O   -0.2273724  -1.1765637  -0.2491153
H   -0.9188083  -0.7157165  -0.7607030
H    0.1708435  -1.9026829  -0.7652168
H    0.4527338  -0.5534273   0.0692278
46
   Energy =    -880.4266739      kJ/mol
O    0.4395699  -5.5593105  -0.6079025
H    0.6797640  -6.4846349  -0.5639388
H   -0.2724781  -5.5266656  -1.2464736
O   -0.8809371  -2.4039551   3.0075043
H   -1.1999155  -3.2107355   2.6035124
H   -0.7644274  -2.6280176   3.9305821
O   -1.9347264  -0.0831685   1.6147379
H   -2.1249175   0.6403037   2.2116187
H   -1.6083230  -0.7818578   2.1814348
O    1.5537120  -1.0938989  -2.4697866
H    2.2779741  -0.6696374  -2.9294580
H    1.9613537  -1.8210937  -1.9998214
O    2.4084876  -3.4375089  -0.9207134
H    3.2936745  -3.7857861  -0.8158402
H    1.8434182  -4.2096471  -0.9019948
O    0.5798094  -1.8332946   0.5953473
H    1.3043887  -2.4081146   0.3495465
H    0.3447922  -2.1093409   1.4810203
O   -2.9454684  -1.4151957  -4.4985802
H   -3.1757097  -0.6520554  -3.9689982
H   -3.3587140  -1.2521366  -5.3462187
O   -3.5030980  -1.4363652  -0.3711319
H   -3.1814869  -0.9283711   0.3734213
H   -3.6178234  -0.7919169  -1.0692550
O   -1.8277825  -5.2959819  -2.3704606
H   -2.5973848  -5.0131230  -1.8769483
H   -1.5940365  -4.5375760  -2.9052826
O   -0.7465398  -2.6377932  -3.2520478
H   -1.3977772  -2.1595874  -3.7649418
H    0.0266034  -2.0738575  -3.2608442
O   -0.7408572   0.3510874  -1.2199869
H    0.1041116  -0.0102561  -1.4870259
H   -0.7449893   0.2712620  -0.2663297
O   -3.3011153   0.6425713  -2.4702752
H   -2.4062005   0.7040016  -2.1368009
H   -3.5857782   1.5516932  -2.5614649
O   -3.8975915  -4.3210588  -0.4490793
H   -4.7859659  -4.6696150  -0.3773095
H   -4.0096259  -3.3711575  -0.4176632
O   -1.6329654  -4.6865842   1.4653448
H   -2.4172396  -4.6632165   0.9174222
H   -0.9503195  -5.0344560   0.8919068
O   -1.3226056  -2.6215747  -0.8329075
H   -1.0823414  -2.5856940  -1.7779849
H   -0.5826162  -2.3298554  -0.2676632
H   -2.1310522  -2.1056646  -0.6528058
46
   Energy =    -880.3461230      kJ/mol
O   -5.0350282   0.0136017   1.5518106
H   -5.8505865  -0.1769664   2.0148437
H   -4.5542001  -0.8137623   1.5629615
O    1.6721624   1.8348991   0.2498543
H    2.4546994   2.3271823   0.4971281
H    1.0569027   1.9869233   0.9669285
O    1.2068911  -0.9633309  -0.4288941
H    2.0061378  -1.4871178  -0.4808860
H    1.5131944  -0.0771821  -0.2371393
O   -3.3177545  -2.3197821  -1.7019172
H   -3.8941904  -1.5560950  -1.7207534
H   -3.6751042  -2.9062195  -2.3684331
O   -3.3803400  -2.4286071   1.2056191
H   -3.5035907  -3.3004687   1.5804764
H   -3.4326975  -2.5648427   0.2598126
O   -1.1420667  -0.6262842   1.1818303
H   -0.3739224  -0.9726630   0.7281484
H   -1.7503116  -1.3641020   1.2207461
O   -3.9845350   2.4351552  -2.8445164
H   -3.1440372   2.2232887  -3.2501361
H   -4.5704906   2.6047014  -3.5819183
O   -0.6291503   2.7465047  -1.3203314
H   -0.6298388   2.4910192  -2.2425992
H    0.2496101   2.5268385  -1.0114977
O   -3.4674893   2.4436286   1.4955301
H   -3.9152386   3.0816101   0.9402362
H   -4.1311464   1.7793920   1.6804631
O   -4.9430422   0.0095102  -1.4425349
H   -4.6848193   0.8506894  -1.8188192
H   -5.0903285   0.1967376  -0.5156563
O   -0.9465103  -0.6744119  -2.3956243
H   -0.2141086  -0.8818217  -1.8156070
H   -1.6268193  -1.3037624  -2.1569845
O   -1.3688982   1.6826172  -3.9194588
H   -1.0087767   1.6275241  -4.8044043
H   -1.2137773   0.8164294  -3.5432840
O   -4.5443999   4.1223397  -0.5309472
H   -4.3020960   3.7045924  -1.3571598
H   -4.3982347   5.0558829  -0.6825522
O   -0.4535416   2.0314103   2.2040811
H   -1.2822056   2.5051860   2.2726653
H   -0.7048682   1.1080011   2.2028085
O   -2.1941357   1.1519666  -0.2371466
H   -1.5508528   1.7197983  -0.7018399
H   -1.7503040   0.4094866   0.2144313
H   -2.7399032   1.6696683   0.3843905
46
   Energy =    -880.2011942      kJ/mol
O    2.9906247   1.9913263   4.1438901
H    3.1955314   1.0888758   3.9000714
H    3.4295060   2.1178681   4.9848548
O    1.2198350  -1.4472142   0.2927755
H    0.7779802  -1.5486616   1.1355827
H    0.5873372  -0.9827262  -0.2549915
O    5.2769525  -1.8839188   1.6477028
H    4.8821335  -2.2968064   0.8799183
H    5.6850158  -1.0875920   1.3082928
O    0.3804108  -1.5430961   3.0633182
H    0.1407170  -0.6871529   3.4179438
H   -0.1492817  -2.1655736   3.5611122
O    4.7681322   3.0426230   1.8379491
H    4.2710060   2.8393175   2.6300246
H    4.1295837   3.4482283   1.2517824
O    3.9611595   0.0036501  -1.1557677
H    3.9114321  -0.9516604  -1.1281913
H    4.8239107   0.2091577  -0.7962148
O    3.1182478  -0.6099435   2.9889105
H    2.3433948  -1.1678885   3.0533415
H    3.7998316  -1.1855147   2.6424822
O    2.4581425   3.9379603   0.0761358
H    1.6997190   3.5078906   0.4707054
H    2.1955885   4.8540931  -0.0111417
O    0.1058320   1.2760194   3.7952796
H   -0.4800584   1.7209435   4.4073467
H    0.9784118   1.5962560   4.0231047
O    3.5890297  -2.8172702  -0.6126661
H    3.4672437  -3.6341229  -1.0961650
H    2.7070931  -2.5682775  -0.3369095
O    0.5580765   1.9180013   1.0028570
H    0.1866389   1.6952642   1.8562465
H    0.0070477   1.4536292   0.3731134
O    6.1255490   0.7845541   0.6013694
H    7.0497134   1.0005269   0.4783774
H    5.7540354   1.5559737   1.0288513
O    1.8981866   1.8315402  -2.0381319
H    2.6623540   1.2603210  -1.9632446
H    2.1422108   2.6224178  -1.5576986
O   -0.4490452   0.3944006  -1.2392100
H   -1.1366092   0.3362997  -1.9023324
H    0.2670712   0.8548524  -1.6762601
O    2.8517959   0.8719221   0.9739543
H    2.9328133   0.2381895   1.7115211
H    3.1795896   0.4878778   0.1389412
H    1.9347930   1.1922908   0.8809210
46
   Energy =    -880.1383834      kJ/mol
O   -4.2623542  -0.1289983   1.5384732
H   -4.2044914  -0.9556553   2.0171604
H   -5.1834043  -0.0613494   1.2875914
O    0.4623788   1.1314314  -0.0039864
H    0.8487823   1.3486915  -0.8521265
H    1.0366718   0.4551813   0.3547958
O   -0.4352481   2.7383366   2.2070295
H   -0.4226366   3.6748409   2.0104286
H   -0.0943885   2.3226727   1.4152660
O   -1.1976034   0.5081515   6.0911265
H   -1.7968777   0.6238525   5.3540140
H   -1.6484131   0.9124400   6.8321884
O   -2.2311422   0.8327565   3.3441090
H   -2.9835873   0.6396163   2.7852042
H   -1.7918204   1.5639403   2.9102683
O   -1.7625370  -0.8146547   0.0892651
H   -1.1753533  -0.0663913  -0.0164160
H   -2.5900142  -0.4308714   0.3788221
O    2.5266354  -2.8691532   4.5848653
H    2.9001127  -2.0088893   4.3943081
H    3.1717871  -3.2900031   5.1527701
O    2.0427104  -0.9043722   1.2274395
H    1.9844415  -1.8573239   1.2933112
H    2.5144985  -0.6380569   2.0163270
O   -3.3927644  -2.3173355   3.1902373
H   -3.6856017  -2.9023187   3.8887302
H   -2.7423280  -2.8271495   2.7076677
O   -0.2161047  -2.1111914   5.2214435
H    0.7184905  -2.3125863   5.2641425
H   -0.3278442  -1.3660284   5.8114415
O    1.0609237   1.4447682   4.4083806
H    0.3670833   1.2470970   5.0371594
H    0.6222178   1.9358911   3.7139839
O    3.2967186  -0.2032043   3.8151890
H    2.5944656   0.3992601   4.0595836
H    4.0981266   0.3106240   3.9130516
O    1.6583892  -3.7957105   1.8968630
H    1.9481582  -3.6624843   2.7991578
H    2.1505438  -4.5599225   1.5975053
O   -1.1274397  -3.1079691   1.6141926
H   -1.2443357  -2.5645987   0.8351321
H   -0.2375834  -3.4512331   1.5355988
O   -0.5547181  -1.0267871   3.0079642
H   -0.3659954  -1.3892235   3.8940845
H   -0.8029305  -1.7327297   2.3816886
H   -1.2382452  -0.3315090   3.0475204
46
   Energy =    -879.9850451      kJ/mol
O   -2.3390857  -0.4711757  -4.0886682
H   -1.7331552  -1.1939950  -4.2506308
H   -1.8649438   0.3082806  -4.3776122
O   -1.6993956  -1.6873418   2.5160590
H   -2.4994353  -1.5572287   2.0072778
H   -1.9930744  -1.6940033   3.4268607
O   -0.1892824  -3.4401965   0.7855472
H   -0.0096165  -4.2970937   1.1719391
H   -0.6863390  -2.9738755   1.4573587
O    2.0414846  -1.6934137  -3.5515640
H    2.9285970  -1.9084031  -3.8390745
H    2.0438103  -1.8740214  -2.6117626
O   -0.5713754  -2.7896946  -4.1750863
H    0.3473728  -2.5357336  -4.0899000
H   -0.5714336  -3.4649512  -4.8532306
O   -1.6531142  -2.4514245  -1.5149217
H   -1.1732807  -2.9408254  -0.8470161
H   -1.2800784  -2.7491618  -2.3444083
O   -0.9653624   2.1469235  -4.4001026
H   -1.5484299   2.4566052  -3.7072961
H   -1.0144924   2.8236923  -5.0749518
O   -0.6445354   0.5953493   1.0497975
H    0.3076390   0.6905921   1.0617959
H   -0.8224286  -0.1119028   1.6694747
O   -4.1679059   0.0058715  -1.9352145
H   -5.0544236   0.0190570  -2.2954419
H   -3.6172792  -0.2792413  -2.6641674
O    0.8322440   0.8006592  -2.6214534
H    0.3901950   1.2928391  -3.3129755
H    1.2476549   0.0684242  -3.0765545
O    1.7103551  -1.8851467  -0.7437521
H    1.1566962  -2.3695780  -0.1316741
H    1.8922649  -1.0575924  -0.2988769
O    2.0762226   0.9212570   0.0759451
H    1.8003770   1.1371647  -0.8146414
H    2.8269024   1.4919213   0.2392643
O   -2.6250444   2.5665526  -2.1067239
H   -2.9008046   3.2257217  -1.4700892
H   -3.2161455   1.8285895  -1.9588690
O   -3.8994104  -1.2688210   0.7495575
H   -4.7275343  -1.7343952   0.8648951
H   -3.9430904  -0.9190006  -0.1401441
O   -1.1392998  -0.0352319  -1.2912987
H   -0.9629174   0.1831323  -0.3567443
H   -0.4085507   0.2576974  -1.8678260
H   -1.3205953  -0.9873019  -1.4047905
46
   Energy =    -879.9304438      kJ/mol
O    4.5897904   1.1223992   0.8557778
H    5.5019538   1.3180365   1.0691677
H    4.3426997   1.7946570   0.2210598
O   -0.7827257  -0.7570279   0.0736617
H   -0.5962347  -0.9855174  -0.8367585
H   -0.2238346  -1.3405678   0.5864708
O    2.6241233  -0.8312631  -3.1513200
H    2.9817178  -0.9670268  -2.2740825
H    2.9122240   0.0484817  -3.3940099
O    1.2247345  -2.1059892   1.7681525
H    1.5180665  -1.3404599   2.2618856
H    1.1516113  -2.7999273   2.4230985
O    3.2076935   2.7922508  -1.1038998
H    3.2379031   2.7239150  -2.0579800
H    2.6114236   3.5214083  -0.9346581
O    0.2161297   1.9837214  -3.1214129
H   -0.0696801   1.0746037  -3.0338395
H   -0.4215361   2.4853198  -2.6138378
O    3.0642491  -1.1034553  -0.2680144
H    2.6141567  -1.6072178   0.4098436
H    3.7563338  -0.6367830   0.2000530
O   -1.4948304   3.6076525  -1.3617291
H   -2.2285055   4.0724048  -1.7636961
H   -1.9059630   2.9631742  -0.7859957
O    2.3372187   0.4116125   2.6594096
H    3.1466782   0.7309998   2.2611404
H    1.6851700   1.0783553   2.4446126
O   -0.2228812  -0.9405996  -2.7680973
H    0.7144948  -1.0086547  -2.9485022
H   -0.6314397  -1.5375357  -3.3946741
O    0.4193897   2.1437411   1.3500712
H    0.5592455   3.0294570   1.0157076
H   -0.5186049   1.9906242   1.2379441
O    2.9647935   2.0706019  -3.8763518
H    3.1524949   2.3495230  -4.7723554
H    2.0103930   2.0986001  -3.8116447
O    1.0409140   4.5292927  -0.2695597
H    0.2143435   4.4022102  -0.7348366
H    1.0523712   5.4610638  -0.0515630
O   -2.3311534   1.5800236   0.5321404
H   -1.9708524   0.7110364   0.3563692
H   -3.1363809   1.4111668   1.0209628
O    1.5868345   0.9302512  -0.5803343
H    2.1806718   1.6425793  -0.8838662
H    2.0850868   0.1168054  -0.3748200
H    1.0482496   1.2179356   0.1808159
46
   Energy =    -879.7345260      kJ/mol
O    1.0394667   0.7448818  -4.9498720
H    1.6680775   1.2306559  -4.4162773
H    0.4449986   1.4140545  -5.2884969
O   -2.1790891   0.5543243  -3.8160811
H   -2.0181677   1.1221644  -4.5694157
H   -1.7371176  -0.2656891  -4.0353767
O    0.7371741   4.3046936  -2.7919914
H    0.4422546   4.0572566  -1.9158358
H    1.4817718   3.7291273  -2.9656260
O   -3.2488833   0.9802625  -1.1851536
H   -3.4605865   1.9129186  -1.2195872
H   -3.1255325   0.7286098  -2.1001983
O    2.1767770   1.1879653  -0.4482553
H    1.7176940   1.4884042   0.3358560
H    1.8304659   0.3100750  -0.6070899
O   -0.7294202   3.1413210  -0.5652919
H   -1.6421965   3.4253465  -0.6102375
H   -0.6479311   2.7321342   0.2959729
O   -1.2682348   2.4515634  -5.7629085
H   -1.4729596   3.2589937  -5.2917448
H   -1.4768748   2.6475393  -6.6760975
O    2.8038333   2.1836153  -3.0901214
H    3.7467702   2.2937949  -3.2108760
H    2.7134985   1.8559401  -2.1955154
O   -0.2258417  -1.6536294  -4.0105007
H    0.3271175  -0.9717723  -4.3914970
H   -0.0618784  -2.4254724  -4.5520039
O   -3.3546781   3.9048476  -1.4524607
H   -4.0551107   4.5183692  -1.2314707
H   -3.0132846   4.2219373  -2.2883768
O    0.3086599  -0.9224960  -1.2428484
H    0.1030812  -1.4368212  -2.0232702
H   -0.4161594  -1.0972790  -0.6428991
O   -1.8570536   4.6939584  -3.9192955
H   -0.9685062   4.6405146  -3.5679004
H   -1.9300073   5.5885402  -4.2513383
O   -0.0495765   1.5321843   1.6779830
H    0.0045057   1.6117387   2.6301371
H   -0.6081370   0.7688090   1.5326569
O   -1.8114796  -0.6150534   0.7020061
H   -2.3907203  -1.2103838   1.1773094
H   -2.3968321  -0.1122762   0.1359418
O   -0.3038348   1.3249116  -2.2444156
H   -1.0369669   1.1529583  -2.8650080
H   -0.5443994   2.0101240  -1.5926501
H   -0.0117702   0.5042609  -1.8046241
46
   Energy =    -879.6321146      kJ/mol
O   -0.9985482  -1.9518780   1.6026401
H   -0.7861088  -1.6368993   2.4809961
H   -0.2650745  -1.6623900   1.0603632
O   -5.1672124   3.1832357   1.2517297
H   -5.9226926   3.6801208   0.9383511
H   -4.6287169   3.0487928   0.4721151
O   -2.9624283   3.8175952   3.0788503
H   -3.7627125   3.7355854   2.5605158
H   -3.1531444   4.5154890   3.7052870
O    1.4503731   1.3221720   2.2185078
H    0.8103028   1.9971014   1.9934930
H    2.2505914   1.8077477   2.4178020
O   -0.1178469  -0.3550138   4.0290625
H    0.5423821   0.1605761   3.5663359
H    0.3136021  -0.6248684   4.8395448
O   -2.4963800   0.9723845   3.1639077
H   -1.7176707   0.6439082   3.6128690
H   -2.5135091   1.9074358   3.3669763
O   -0.2778434   1.0985671  -1.9421985
H   -1.0731218   0.6334919  -2.2012131
H    0.1807224   0.4868723  -1.3665266
O   -3.2269328   2.5176834  -0.7871406
H   -2.4892822   3.0671567  -1.0513409
H   -3.3190848   1.8826733  -1.4971557
O   -3.3025117  -1.4106861  -0.0445661
H   -4.0242792  -1.1765427   0.5385975
H   -2.6975628  -1.9040549   0.5090361
O    1.1382904  -0.5918955   0.0231084
H    1.3768617   0.0368899   0.7039637
H    1.9676099  -0.9964903  -0.2306303
O   -0.7000058   3.8558552  -1.3092879
H   -0.2846808   4.4815934  -1.9024220
H   -0.3919997   3.0008006  -1.6090631
O   -0.5786382   3.2182864   1.5298559
H   -0.6062922   3.5807690   0.6445916
H   -1.3326972   3.6078813   1.9719669
O   -3.0382462   0.1351368  -2.4454745
H   -3.2131581  -0.5292696  -1.7792754
H   -3.3813255  -0.2416448  -3.2555260
O   -4.9479357   0.1859671   1.7464582
H   -5.2842070   1.0649941   1.5730094
H   -4.3375293   0.3022240   2.4742903
O   -2.0874592   0.7496176   0.6953156
H   -2.1773214   0.9164389   1.6525413
H   -2.4967341  -0.0996589   0.4435039
H   -2.4514451   1.4877907   0.1711016
46
   Energy =    -879.4606466      kJ/mol
O   -3.2394763   0.7724521   2.6069283
H   -3.8802877   0.5178644   1.9433041
H   -2.7870946   1.5252682   2.2268362
O    0.9920505  -0.6870962   1.4562826
H    0.9761660   0.2112962   1.1269043
H    0.3307321  -0.7004675   2.1478971
O    1.2529256  -3.0967825  -0.0348118
H    1.3468998  -2.2807361   0.4561958
H    2.0125587  -3.6194288   0.2214098
O   -4.1785122  -3.2274614  -0.1682376
H   -3.3762495  -3.3192653   0.3453750
H   -4.6765212  -4.0224416   0.0210897
O   -1.2731168  -1.2217046   3.2689851
H   -1.2285969  -1.3385985   4.2177765
H   -1.9503494  -0.5577810   3.1408728
O   -1.5248801  -2.8823058   0.9278230
H   -1.4112921  -2.5587903   1.8212919
H   -0.6419312  -3.1191008   0.6446611
O   -3.9767150   0.6070594  -2.7235920
H   -4.4636424   0.6295868  -3.5471486
H   -3.4484456  -0.1889827  -2.7792660
O   -0.6519290   0.3942948  -1.8164438
H    0.0156106   0.9096706  -1.3640834
H   -0.1775174  -0.3613585  -2.1625261
O   -1.6954155   2.9522625   1.2590011
H   -1.8292044   3.8026501   1.6770834
H   -2.1543001   3.0218730   0.4220837
O   -4.4413005  -0.3129200   0.0269811
H   -4.6194813  -1.2500965  -0.0491972
H   -4.5569358   0.0258896  -0.8605367
O    0.1933637  -2.2710579  -2.5882245
H    0.6508488  -2.6242438  -1.8254543
H    0.6563318  -2.6429208  -3.3387109
O   -2.6876287  -1.9419782  -2.3693777
H   -1.7821365  -2.2384953  -2.4588917
H   -3.0974475  -2.5922366  -1.7992340
O   -2.9063914   2.9199955  -1.2979585
H   -3.1684232   2.1726596  -1.8352476
H   -3.1432230   3.6857625  -1.8207997
O    0.8317996   1.9274799   0.1689755
H    0.0772397   2.3777555   0.5481095
H    1.5325930   2.5790009   0.1851061
O   -1.9190686  -0.4716761   0.1543746
H   -1.6753259  -1.3822497   0.4066261
H   -1.4261320  -0.1785142  -0.6350905
H   -2.8821825  -0.3859516   0.0230409
46
   Energy =    -879.4475882      kJ/mol
O   -0.6891488  -3.7035530   1.0294007
H   -1.1798799  -4.2547735   0.4201469
H   -1.3614549  -3.2293537   1.5182675
O   -1.5585694  -1.1011985  -3.9335927
H   -1.7044597  -0.2305170  -3.5641594
H   -0.6963067  -1.0455271  -4.3449988
O    3.3081303  -2.7019081  -1.3827437
H    2.9478465  -2.6224027  -0.4997229
H    4.0911165  -3.2413925  -1.2743902
O    1.1731374  -1.2499508  -4.8377457
H    1.5486602  -1.1955115  -5.7163072
H    1.7795964  -0.7553805  -4.2868746
O   -2.2728556  -1.3364733   1.8673809
H   -2.9869142  -1.1774887   2.4843862
H   -2.6676744  -1.2066119   1.0053453
O    0.4573469   0.9712172  -1.2280453
H    0.5136482   0.7069928  -0.3099674
H    1.2574258   0.6281876  -1.6256075
O    0.7423018  -3.1940202  -2.6686891
H    0.8058379  -2.6780640  -3.4721838
H    1.6297579  -3.1900291  -2.3105592
O   -1.7015853  -4.5515462  -1.5631788
H   -0.9164506  -4.5086913  -2.1086861
H   -2.3953014  -4.1872745  -2.1126470
O   -3.6025495  -2.9329783  -3.1240789
H   -4.2995785  -3.1383472  -3.7468352
H   -2.9797179  -2.4077774  -3.6261705
O    2.7991452  -0.1407139  -2.6624877
H    3.5722184   0.4225603  -2.6930039
H    3.0951058  -0.9294104  -2.2083771
O   -2.8895142  -1.1242385  -0.9360231
H   -3.3017687  -1.6844321  -1.5933515
H   -2.7986557  -0.2750519  -1.3678542
O    1.9728849  -2.3472892   1.1103171
H    1.2893265  -2.9987572   1.2658445
H    1.5658226  -1.5128115   1.3422623
O    0.3017650   0.0764519   1.5811319
H   -0.5590394  -0.2912254   1.7803314
H    0.4623508   0.7052254   2.2844863
O   -2.1433103   1.2796360  -2.3199935
H   -2.3938342   2.1877114  -2.4887779
H   -1.2619237   1.3386976  -1.9518622
O   -0.4867080  -1.9567098  -0.8457353
H   -0.5288382  -2.6014337  -0.1144748
H   -0.0611456  -2.3425991  -1.6345139
H   -1.3709640  -1.6025448  -1.0574995
46
   Energy =    -879.3372391      kJ/mol
O   -0.6547595  -3.5134216   1.1028073
H    0.1254841  -3.0554318   0.7908511
H   -1.1104125  -3.7812666   0.3050037
O   -5.4425897   0.2241441  -1.4379665
H   -6.1211451   0.2966923  -2.1088991
H   -5.2184416  -0.7061241  -1.4234723
O   -5.6979000   0.6255305   1.4830568
H   -5.7877399   0.5552245   0.5328794
H   -6.5282095   1.0012281   1.7750991
O   -1.5782978  -0.1199713   3.4873445
H   -0.7804898  -0.0218199   2.9679987
H   -1.6472384  -1.0613657   3.6450627
O   -2.1545465  -2.9775371   3.5099597
H   -2.0634430  -3.6590600   4.1756006
H   -1.6171649  -3.2828580   2.7793084
O   -3.9745129  -1.7054525   1.6681616
H   -3.6073544  -2.0545071   2.4800771
H   -4.5715196  -1.0138696   1.9530256
O    1.3213253  -1.7622931  -0.4764060
H    2.2074757  -1.9784028  -0.7660356
H    0.8187879  -1.6764229  -1.2863034
O   -2.5462392   0.5311695  -1.6785563
H   -2.2271966   1.3681890  -1.3417160
H   -3.4990959   0.6201361  -1.6778905
O   -1.9055013  -3.8442102  -1.6390168
H   -1.8234330  -4.6051455  -2.2135545
H   -1.4549077  -3.1412221  -2.1065896
O    0.1023675   0.2636784   1.1592196
H    0.7071477  -0.2451472   0.6196007
H    0.0023161   1.0921885   0.6908051
O   -1.0908321   2.6042318  -0.2283521
H   -0.9185316   3.5455869  -0.2321537
H   -1.7267552   2.4798754   0.4759125
O   -2.9599231   1.6053092   1.6226392
H   -3.8987806   1.4218133   1.6496036
H   -2.5975990   1.1089600   2.3562671
O   -0.6112191  -1.4084865  -2.6711052
H   -0.3881451  -1.2535208  -3.5887515
H   -1.2540576  -0.7307574  -2.4630348
O   -4.4489719  -2.4332506  -1.0829764
H   -4.3977775  -2.4033128  -0.1278146
H   -3.7054111  -2.9753133  -1.3459149
O   -2.0145184  -0.9267737   0.3074571
H   -1.2649676  -0.5105472   0.7734129
H   -2.7381268  -1.1455531   0.9244758
H   -2.3312466  -0.3664701  -0.4259791
46
   Energy =    -879.3296209      kJ/mol
O   -1.6170027   1.8079982  -0.9146499
H   -1.4632707   2.6038527  -1.4234068
H   -1.8043552   2.1215218  -0.0300861
O    0.3296281  -3.9160877   1.5922528
H    0.9168651  -4.6639697   1.7003104
H    0.8885277  -3.1510963   1.7274215
O   -3.9733890  -0.1375925  -1.1908948
H   -3.1904587   0.3901483  -1.3469750
H   -4.4737541   0.3611374  -0.5453295
O   -2.0946609  -3.1051891   2.9997862
H   -1.3306940  -3.5338761   2.6145158
H   -2.8408458  -3.4795924   2.5319384
O   -2.2948872   2.3583011   1.9072169
H   -1.7122156   1.7475302   2.3581094
H   -2.1783469   3.1872804   2.3709656
O   -4.3556566  -1.0447712   2.4274794
H   -4.9027912  -0.3721424   2.0224295
H   -4.7186093  -1.8716782   2.1107122
O   -1.3509967  -2.5213515  -0.2799347
H   -2.1270623  -2.9409401  -0.6507699
H   -0.9084286  -3.2195569   0.2022417
O    0.4560269  -0.2626192  -0.5486097
H   -0.1173305   0.4856759  -0.7134337
H   -0.0956563  -1.0275487  -0.7110286
O    1.6694520  -1.2868103   1.8363488
H    2.6026098  -1.0850613   1.9024169
H    1.3988639  -0.8993469   1.0041797
O   -4.5267110  -3.7671064   1.4605408
H   -5.1395891  -4.4943392   1.5671434
H   -4.4811970  -3.6287941   0.5146817
O   -0.6010999   0.2005393   2.9458377
H   -0.8962477  -0.2199856   3.7532397
H    0.2304168  -0.2275095   2.7428463
O   -4.0316966  -3.0003003  -1.2755425
H   -4.0828813  -2.0460899  -1.3276369
H   -4.3689101  -3.3046888  -2.1178524
O   -5.0345611   1.4487697   1.0985613
H   -5.6943797   2.1357475   1.1910389
H   -4.2308676   1.8410336   1.4392326
O   -1.8761574  -1.1182597   5.0957633
H   -2.1006920  -1.8697482   4.5474017
H   -1.8938586  -1.4599868   5.9894973
O   -2.1883394  -0.7004494   1.2380294
H   -1.8769736  -1.4592796   0.7094335
H   -3.0498672  -0.8889834   1.6556540
H   -1.5238319  -0.4336795   1.9009391
46
   Energy =    -879.1109028      kJ/mol
O   -1.0181709  -5.3698666  -1.2146204
H   -1.0368234  -6.2746362  -0.9033404
H   -0.1088189  -5.2248089  -1.4751748
O   -0.9873962   0.3299949   1.9910824
H   -1.2678995  -0.5674759   2.1691704
H   -1.3198842   0.8364268   2.7319128
O    1.6374250  -0.2273281   0.8683556
H    0.8582778   0.0493377   1.3502654
H    2.3664968   0.1738872   1.3409356
O    2.1115140  -2.5638947  -3.6395830
H    1.9600746  -1.7752542  -3.1190413
H    2.7578750  -2.2988256  -4.2936526
O    1.8118314  -4.6415930  -1.6524059
H    1.9945239  -4.0439775  -2.3772027
H    2.5249839  -5.2790841  -1.6818985
O    0.7079163  -2.9228780   0.3649465
H    1.2222753  -2.1279589   0.5041938
H    1.2554080  -3.4664110  -0.2013361
O   -2.3489795  -0.5604374  -4.6593500
H   -2.8212075  -0.5028990  -5.4897363
H   -3.0103741  -0.8393340  -4.0264004
O   -2.0881781  -0.0307599  -0.6774002
H   -1.7594073   0.2672452   0.1705113
H   -1.7105881   0.5808702  -1.3092117
O   -3.6380304  -4.1993343  -1.7702247
H   -4.2011331  -4.8484648  -2.1914091
H   -2.7865215  -4.6304123  -1.6998285
O   -0.8062215  -2.7826954  -3.5224947
H    0.1215338  -2.6851846  -3.7360669
H   -1.2429476  -2.1031665  -4.0356826
O    1.1686641  -0.4716901  -1.9689819
H    1.3461499  -0.2190861  -1.0631445
H    0.5607284   0.1946189  -2.2888221
O   -0.9194392   1.3012442  -2.9467582
H   -0.8912559   2.1909703  -3.2981046
H   -1.3908194   0.7967565  -3.6094377
O   -4.0179278  -1.4221540  -2.5095444
H   -3.7058999  -0.9396509  -1.7442466
H   -3.9500250  -2.3426051  -2.2565420
O   -1.5986228  -2.4598591   2.0764644
H   -2.2809766  -3.1290038   2.1263638
H   -0.8706614  -2.8927268   1.6308760
O   -1.2397510  -2.3412703  -1.1201773
H   -0.4580067  -2.5609175  -0.5790520
H   -1.5400928  -1.4276973  -0.9547542
H   -1.0678336  -2.4916357  -2.0688713
