34
   Energy =    -690.5647499      kJ/mol
O    2.2278847  -0.1660521   0.4694054
H    1.9590793   0.4008056  -0.2532752
H    3.1659640  -0.0029932   0.5656876
O   -4.5572745   0.2109984   2.1851728
H   -5.3610646   0.7299197   2.1629601
H   -3.8545777   0.8593322   2.2267864
O   -2.0211359   1.3217007   1.6549941
H   -1.7207675   1.8417072   0.9098610
H   -1.2179145   0.9844769   2.0511845
O    1.1339433   1.2626240  -1.8895586
H    1.6821372   1.6376243  -2.5785502
H    0.7127252   0.5088349  -2.3021463
O   -0.3227516  -1.1455760  -2.7188033
H   -0.3954688  -1.6476941  -3.5302470
H    0.0301200  -1.7676375  -2.0829005
O    0.3206633  -0.0587171   2.6951431
H    0.7091067   0.0413445   3.5640221
H    1.0640147  -0.0157241   2.0939514
O   -1.2676936   2.6107603  -0.8324111
H   -0.4097019   2.3770224  -1.1860606
H   -1.3806406   3.5317345  -1.0667205
O   -1.3325705  -2.1389176   1.4401289
H   -0.8620529  -1.5131965   1.9905266
H   -0.6815812  -2.4359125   0.8046305
O    0.8805265  -2.6047184  -0.4925340
H    1.4005950  -3.4080138  -0.4827083
H    1.4736616  -1.9311849  -0.1602771
O   -2.6968791   0.1444628  -1.5670241
H   -2.3430143   1.0101626  -1.3640591
H   -1.9842378  -0.3054134  -2.0204609
O   -3.3650210  -1.1367175   0.4507144
H   -3.8639451  -0.5991994   1.0944028
H   -3.1247117  -0.6136695  -0.3372309
H   -2.5776700  -1.5412379   0.8613569
34
   Energy =    -690.5506002      kJ/mol
O    2.6363054  -0.1848455   0.5010086
H    3.1776473  -0.0246986   1.2737655
H    1.7401088  -0.2043573   0.8361239
O   -0.3328396  -5.9452302  -1.3126201
H   -0.2638643  -6.8993391  -1.2848736
H   -1.1532052  -5.7510251  -0.8597007
O    1.4267947  -4.1784012   0.3182242
H    0.7592302  -3.9453900   0.9631386
H    1.0033799  -4.8301658  -0.2401432
O   -0.6602945  -4.1523934  -3.6011258
H   -0.4372050  -4.5389145  -4.4476976
H   -0.4519446  -4.8350864  -2.9636527
O   -3.0820504  -3.0287420  -2.3899157
H   -2.3765431  -3.4028292  -2.9173334
H   -3.8504995  -3.0622205  -2.9593157
O    0.6601544  -1.6789621  -2.7290703
H   -0.0916122  -1.1775869  -2.4139175
H    0.2791778  -2.4753384  -3.0985198
O   -1.7826745  -0.5012991  -1.5862611
H   -2.3921826  -1.1972338  -1.8312634
H   -2.2559529   0.3089301  -1.7743767
O   -2.7121867  -4.7783081  -0.0241511
H   -2.9518843  -4.1798165  -0.7314022
H   -3.5320034  -5.2128539   0.2102027
O   -0.9379928  -3.5039634   1.9275942
H   -1.6380332  -3.9250713   1.4291338
H   -1.1852661  -3.6321190   2.8431724
O   -0.0459442  -1.0344070   0.6797038
H   -0.4346242  -1.7695599   1.1533380
H   -0.6971529  -0.8051693   0.0169606
O    2.2702216  -2.2076840  -0.9202791
H    1.9519286  -2.9765080  -0.4105882
H    1.6488510  -1.9747679  -1.6357050
H    2.4434280  -1.4437084  -0.3384489
34
   Energy =    -689.0272164      kJ/mol
O    0.3733146  -0.7757153  -2.4188690
H    0.2942716  -0.6147675  -1.4788161
H    1.2174203  -0.3930102  -2.6573510
O   -3.9400730  -0.8652381   2.1721152
H   -4.6143932  -0.6220320   2.8061455
H   -3.5358952  -0.0346996   1.9217208
O   -2.4687150   1.3199922   1.0044922
H   -2.2821280   2.1780681   1.3849424
H   -2.9288054   1.5147029   0.1882473
O   -2.1605254   0.4264060  -3.4145386
H   -2.5984300  -0.3529476  -3.7561506
H   -1.2991036   0.1150832  -3.1372627
O   -3.6245280  -2.1216753  -3.9882358
H   -2.8440240  -2.6444321  -3.8055061
H   -3.9815436  -2.4972929  -4.7927869
O   -0.2983723  -0.5873498   0.4229861
H    0.2890817  -0.6167300   1.1778940
H   -0.9554110   0.0682713   0.6560364
O   -3.8857401   1.6306917  -1.4980863
H   -3.2726086   1.3579158  -2.1803723
H   -4.3118216   2.4092173  -1.8561416
O   -1.7983920  -2.9994700  -0.2791744
H   -1.2363893  -2.2713526  -0.0148846
H   -1.5628660  -3.1649128  -1.1918668
O   -1.0522091  -3.2094556  -3.1267851
H   -0.5303162  -3.9210131  -3.4971430
H   -0.4420028  -2.4754500  -3.0579708
O   -5.0428276  -1.1073612  -1.6743573
H   -4.6633251  -1.4392403  -2.4877978
H   -4.7827925  -0.1867800  -1.6467300
O   -4.1247103  -2.3717831   0.2299848
H   -4.5233946  -1.9079021  -0.5303118
H   -3.2224644  -2.6807316   0.0233720
H   -4.1337157  -1.8135682   1.0302977
34
   Energy =    -688.5888955      kJ/mol
O    0.4239929   0.3105147   1.0478290
H    0.8312722   0.8327702   1.7386431
H   -0.4432783   0.6986848   0.9337416
O   -2.3612686  -1.3129950  -1.1484314
H   -2.4556596  -2.0942388  -0.6038217
H   -2.4405461  -0.5824843  -0.5353078
O   -2.2900521  -3.7512861   0.3613406
H   -1.8145805  -4.4745902  -0.0468373
H   -2.9889481  -4.1747523   0.8594089
O    2.9183583  -3.0098500  -1.6996389
H    3.8126215  -3.1620361  -2.0045718
H    2.8191481  -3.5931562  -0.9474671
O    1.5873956  -0.4091882  -1.5140075
H    1.3580738  -0.1615435  -0.6184993
H    2.1635288  -1.1666405  -1.4130726
O    2.0163292  -4.7396195   0.4925605
H    2.4985123  -5.1028680   1.2351245
H    1.5098251  -4.0183467   0.8654821
O    0.2947914  -2.6092275   1.2373749
H   -0.6032816  -2.8770062   1.0434403
H    0.2675667  -1.6526923   1.2251074
O   -0.4540224  -5.6886591  -0.8329422
H    0.3619379  -5.5795064  -0.3449405
H   -0.5296862  -6.6334808  -0.9649959
O    0.3587872  -3.7961830  -2.9575867
H    1.2724924  -3.6882997  -2.6942327
H    0.0165554  -4.4664150  -2.3663865
O   -2.3598140   1.0997689   0.5220359
H   -2.5049855   1.8394609  -0.0675675
H   -2.9758822   1.2415452   1.2405140
O   -0.3837602  -1.4566384  -2.6044863
H   -1.1833330  -1.3868240  -2.0495133
H    0.3697204  -0.9853740  -2.2015442
H   -0.1610284  -2.3884470  -2.7897126
34
   Energy =    -688.5888954      kJ/mol
O   -4.2531408   3.4233662   0.5209907
H   -4.2404251   3.3268823   1.4730309
H   -4.3142663   4.3674384   0.3766210
O   -1.1131668  -0.4568591  -4.6399402
H   -1.9642209  -0.7111262  -4.9961795
H   -0.4848023  -0.7124181  -5.3149950
O   -4.2822258  -2.8286052  -2.7341479
H   -4.6182263  -3.7119053  -2.8849322
H   -4.3073872  -2.4123843  -3.5955295
O   -1.6023610   2.1101167  -3.3276692
H   -1.1872891   2.8377657  -3.7903715
H   -1.3034052   1.3288467  -3.7925283
O   -4.3674305   1.0644010  -3.4460640
H   -3.5353936   1.5295224  -3.3610468
H   -4.8577789   1.3049104  -2.6602110
O   -2.0579866   1.7743402  -0.5153025
H   -2.7283694   2.4006385  -0.2429268
H   -1.8684435   2.0063644  -1.4241971
O   -5.9206244   1.5462411  -1.0103031
H   -5.5043567   2.1969957  -0.4454218
H   -6.8370026   1.8185226  -1.0546319
O   -3.9410619  -1.1764964  -5.1353235
H   -4.1998336  -0.3957805  -4.6460678
H   -4.4574917  -1.1370803  -5.9400582
O   -1.5200966  -1.9617294  -2.1247837
H   -1.2541244  -1.4928245  -2.9155037
H   -2.3135125  -2.4318224  -2.3804299
O   -4.9155954  -1.1190040  -0.4438485
H   -5.3801121  -0.3173908  -0.6836229
H   -4.9368280  -1.6545241  -1.2367032
O   -2.4854113  -0.6352285  -0.2651901
H   -3.4450329  -0.8121481  -0.2685907
H   -2.0295448  -1.1390625  -0.9655632
H   -2.3007934   0.3201494  -0.3383672
34
   Energy =    -688.5517473      kJ/mol
O    4.7956130  -2.1271606  -0.6736481
H    5.2898274  -1.5181081  -1.2219713
H    5.4481835  -2.7555926  -0.3653036
O    1.0793816   1.9434537  -2.5051977
H    0.6329773   2.7840850  -2.6047641
H    1.1636531   1.6096595  -3.3981317
O    5.7209206  -0.0981856  -2.6157125
H    6.5618165   0.3549728  -2.6739603
H    5.1329192   0.5389758  -2.2105819
O   -0.5814906  -1.1169720  -4.2147646
H    0.0377333  -0.5614324  -4.6878277
H   -1.1053610  -1.5300744  -4.9008823
O    1.5299031   0.6220556  -5.1017860
H    1.6040599   1.1293347  -5.9098825
H    2.3561395   0.1427451  -5.0430830
O    3.7681054   1.5168454  -1.3184534
H    2.9305549   1.7473238  -1.7200007
H    3.5297659   1.0317680  -0.5286778
O    2.7085379  -2.7046891  -2.6742497
H    3.3552874  -2.6247615  -1.9734088
H    3.0904236  -2.2243798  -3.4086321
O    3.9313354  -0.9869811  -4.7401159
H    4.6085674  -0.6397250  -4.1599252
H    4.4158717  -1.3783226  -5.4667022
O    0.4842213  -0.1394235  -0.5576108
H    0.6161723   0.6394936  -1.0977296
H    1.2665604  -0.1854894  -0.0083617
O    3.0048080  -0.3738279   0.8548796
H    3.6062870  -1.0391350   0.5210522
H    3.1586619  -0.3639826   1.7993813
O    0.4074418  -2.0262850  -2.1519717
H    1.3116075  -2.3455980  -2.3328283
H    0.4097867  -1.3140437  -1.4849691
H   -0.0390018  -1.7426044  -2.9719711
34
   Energy =    -688.4959149      kJ/mol
O    0.4558650   0.1057483   4.5682416
H    1.2773981   0.1714134   5.0546804
H   -0.2063070  -0.0637909   5.2380446
O    4.2696560   0.4295166   1.2531733
H    4.1700270   1.0951059   1.9335527
H    3.8739924   0.8213662   0.4748703
O    3.5821650   2.3471234   3.3950079
H    3.9192518   3.2374158   3.2970111
H    2.6880529   2.3908416   3.0566241
O    0.8083421   2.1745174   2.4634207
H    0.5404972   1.6386151   3.2096908
H    0.6108252   1.6351753   1.6979480
O    0.8905922  -1.5026750   2.1573328
H    0.6244015  -0.9133737   1.4518417
H    0.6373184  -1.0460689   2.9593394
O    2.2300921   4.0668651   0.7325802
H    1.8965706   4.9451966   0.5505131
H    1.5743156   3.6764658   1.3099854
O    3.1954778   0.5210624   5.6194077
H    3.4199614   1.2017864   4.9853152
H    3.4223117   0.9001685   6.4683342
O    2.8181440   1.7653100  -0.9123376
H    3.1770360   1.9395391  -1.7822181
H    2.6672663   2.6327141  -0.5372412
O    0.4028008   0.4772380   0.0935969
H    1.1470155   0.8143667  -0.4047404
H   -0.3142015   0.4441774  -0.5393850
O    4.0512566  -1.9583357   4.4309704
H    3.8908912  -1.1739812   4.9553007
H    4.8451559  -2.3390579   4.8059713
O    3.3568732  -1.6942038   2.0880633
H    3.7394766  -0.8820251   1.7057466
H    3.6986089  -1.8578319   2.9873009
H    2.3815556  -1.6647849   2.0793616
34
   Energy =    -688.4233662      kJ/mol
O    0.3745460  -3.9274553   0.9667123
H    1.1943750  -3.5855806   1.3228769
H    0.1945691  -3.3746556   0.2065333
O   -2.7349591  -0.5759771  -0.0132327
H   -3.2809188   0.0073329  -0.5400426
H   -2.4369750  -0.0319930   0.7155595
O    2.6896536  -2.6526507   2.1568434
H    3.5590229  -3.0234535   2.3070221
H    2.5250578  -2.1083788   2.9266015
O    1.8180411  -0.7072680   4.1709033
H    1.7334215   0.1111199   3.6820965
H    2.2241783  -0.4510439   4.9987034
O   -0.9943178  -1.5303517   3.8642414
H   -0.0790360  -1.3319229   4.0610572
H   -1.3228153  -0.7421644   3.4321518
O    1.1020534   1.4761055   2.3079360
H    1.5527296   2.3019021   2.1324302
H    1.3450851   0.9101247   1.5755068
O   -3.5159849  -3.0260591   1.3061404
H   -3.4152941  -2.2387304   0.7715133
H   -4.1214805  -3.5766894   0.8101237
O   -1.7543230   0.8742965   2.3212291
H   -2.2591021   1.5640232   2.7517246
H   -0.8630468   1.2202992   2.2792761
O   -0.3988772  -2.0013952  -1.0707642
H   -1.1981787  -1.5254576  -0.8461495
H   -0.4317836  -2.0889829  -2.0231805
O    1.7364177  -0.4870229   0.3437729
H    2.1564792  -1.1977826   0.8277360
H    1.0694903  -0.9207447  -0.1881525
O   -1.4719223  -3.5598383   2.5673399
H   -0.7319032  -3.7514293   1.9608333
H   -1.2759919  -2.7895766   3.1334616
H   -2.3078767  -3.4374648   2.0790874
34
   Energy =    -688.2019643      kJ/mol
O    0.3267840   0.1239625   0.3688497
H    1.2636960   0.0992659   0.5623364
H    0.0183352  -0.7606158   0.5643792
O    2.0412302   0.6211590   5.7087567
H    2.3416794   1.2319364   5.0360514
H    2.7594833   0.5879915   6.3403133
O    2.5545499   2.2409206   3.3690051
H    1.6622044   2.3956703   3.0597751
H    2.9704191   3.1024037   3.3416016
O   -2.4444590   1.0180731   0.0439439
H   -1.5382460   0.7734344  -0.1425532
H   -2.8017764   1.2787704  -0.8047094
O   -3.0934665  -1.0633396   1.9388700
H   -4.0199741  -1.2820357   2.0368850
H   -3.0769788  -0.3888246   1.2601882
O    3.0312202  -0.0701674   1.5931089
H    3.9138179  -0.1150918   1.2258836
H    3.0474102   0.6989403   2.1623737
O   -0.1675656   2.2370759   2.3428652
H   -0.0814753   1.5940995   1.6392878
H   -0.7448470   2.9102006   1.9830033
O    1.5567142  -2.2080089   2.9436279
H    2.1219011  -1.5955542   2.4731873
H    0.8640763  -2.4228897   2.3191839
O   -0.6996787  -2.5240202   1.1484997
H   -0.8777750  -3.3037533   0.6230007
H   -1.5636028  -2.2187954   1.4247678
O   -1.4601639   0.1744600   4.0299961
H   -2.0662846  -0.2535024   3.4255814
H   -1.1338887   0.9324959   3.5454577
O    0.4825303  -1.0778530   4.8651704
H    0.8973081  -1.5718365   4.1329646
H    1.1123295  -0.4545753   5.2739044
H   -0.3276794  -0.6208692   4.5703628
34
   Energy =    -687.7451779      kJ/mol
O    0.3941148  -2.7220395   1.3069649
H   -0.3265514  -2.9961727   1.8738359
H    1.0014366  -2.2706306   1.8928331
O    4.6147538  -1.6617341  -0.9302876
H    4.3553243  -0.9260543  -0.3759205
H    4.2022298  -1.4823901  -1.7749834
O    3.5329206   0.5307072   0.7471764
H    4.0811573   1.2865556   0.9568925
H    2.9773124   0.8299398   0.0277248
O   -0.0663900  -1.1864658  -1.1703088
H    0.5174266  -0.4283998  -1.1888909
H    0.0506244  -1.5576468  -0.2960185
O    1.7070341  -4.3960533  -0.6817216
H    1.1598812  -3.9363302  -0.0452237
H    1.4336870  -4.0463346  -1.5295598
O    1.9814482   0.9549706  -1.6559909
H    1.6515991   1.7375242  -2.0971945
H    2.3394470   0.4155046  -2.3607352
O    2.4667441  -1.2459314   2.7819963
H    2.2732322  -0.7506045   3.5776443
H    2.7989448  -0.5918833   2.1674109
O    3.1506525  -1.1034704  -3.3857113
H    3.5702413  -1.0982068  -4.2458094
H    2.4682018  -1.7706708  -3.4561099
O    0.9156966  -2.9804074  -3.1741863
H    0.4392351  -2.3731858  -2.6083969
H    0.2627801  -3.2821782  -3.8054435
O    3.9735505  -3.6702552   2.4409304
H    4.6462430  -3.8458147   3.0985890
H    3.5657628  -2.8532698   2.7274536
O    4.0189860  -3.8665363  -0.0119286
H    4.0769306  -3.8410871   0.9618169
H    3.1247326  -4.1219750  -0.3073053
H    4.2932043  -3.0168783  -0.4057195
34
   Energy =    -687.6004901      kJ/mol
O    1.6625843  -0.5739746  -0.4486849
H    2.4682527  -0.8964853  -0.0452789
H    1.0558965  -1.3121944  -0.3956501
O   -3.3611423  -0.5544802  -1.9455588
H   -3.3857028  -1.0878865  -2.7397413
H   -3.4302136  -1.1864478  -1.2302286
O   -3.3387718  -2.7169178   0.0183729
H   -3.8528553  -2.8802473   0.8088746
H   -3.5513869  -3.4482677  -0.5610867
O   -0.3044616  -2.6298527  -4.4968341
H   -0.2778293  -3.3985974  -3.9274716
H    0.1827475  -2.8928198  -5.2774280
O    0.5259947  -0.1582664  -3.1785821
H    0.3170810  -1.0000220  -3.5831236
H    1.1017324  -0.3802885  -2.4470880
O   -0.6102011  -4.7302304  -2.5329177
H   -0.2247191  -5.5912158  -2.3717994
H   -1.5533693  -4.8711805  -2.4528051
O   -0.4514440  -2.4213461  -0.6747391
H   -1.3181220  -2.4509552  -0.2699627
H   -0.4187223  -3.2013521  -1.2282471
O   -3.5383470  -4.5028103  -2.3227061
H   -4.2164518  -5.1459206  -2.5287023
H   -3.5879625  -3.8657363  -3.0351148
O   -3.2255999  -2.3292061  -4.2723521
H   -2.2945081  -2.3568189  -4.4917989
H   -3.6581185  -2.0919148  -5.0923958
O   -0.4958620   1.1919109   0.3713308
H   -0.2781696   2.0215025   0.7958763
H    0.3376263   0.7248576   0.3164688
O   -1.3560273   0.8771184  -1.9358332
H   -0.6418539   0.4730273  -2.4638979
H   -2.1538652   0.3153314  -1.9298526
H   -1.0565904   1.0773032  -1.0289434
34
   Energy =    -687.1877790      kJ/mol
O   -0.4875745  -0.6191488   3.0551215
H   -1.3432084  -0.8435047   2.6898731
H    0.1036552  -0.6268146   2.3026323
O   -1.7569769  -4.9903339   2.8982836
H   -2.1112229  -4.4641558   3.6148711
H   -2.1548615  -4.6208133   2.1102521
O   -2.4019489  -3.4016761   0.4590866
H   -3.0366276  -3.5756490  -0.2357282
H   -2.8114854  -2.7210126   0.9927798
O    1.5902356  -0.7394932   0.9646462
H    2.3716087  -0.9075326   1.4910207
H    1.8372383  -0.0114255   0.3947705
O    1.8309499  -3.3381441   4.0823434
H    1.2478805  -2.8340223   4.6495670
H    2.4595822  -2.6958794   3.7534533
O   -3.2614310  -1.5679667   2.5138842
H   -3.9959033  -0.9583817   2.5832228
H   -3.2389456  -2.0133642   3.3606231
O    0.4958326  -3.3123784   0.2418032
H    0.8197843  -2.4192791   0.3570430
H   -0.4508379  -3.2129878   0.1428703
O   -2.7318561  -3.1406156   4.9324757
H   -1.9346605  -2.7631744   5.3037821
H   -3.2341126  -3.4346738   5.6921595
O   -0.1829837  -1.8104578   5.6032569
H   -0.2834882  -1.2713465   4.8189680
H   -0.0580769  -1.1804308   6.3127043
O    3.7567550  -1.5052546   2.8135777
H    4.2045178  -0.8330053   3.3268423
H    4.4627295  -2.0420807   2.4540379
O    0.6351292  -4.6127678   2.3501847
H    0.6467189  -4.1254740   1.5048469
H    1.1209236  -4.1293015   3.0447708
H   -0.2774830  -4.8143317   2.6307138
34
   Energy =    -686.2202476      kJ/mol
O    2.3354616   2.0021023   4.6327585
H    3.0066325   2.3200217   5.2363380
H    2.8127048   1.4519578   4.0119274
O    0.1844953  -0.7324605   0.7729023
H    0.9249627  -1.3105878   0.9554625
H    0.4149011  -0.3003513  -0.0493180
O    2.7036627  -2.1661993   1.1163194
H    3.1870722  -1.9461344   0.3202428
H    2.9329416  -3.0786939   1.2913509
O    4.5686544   1.6997033   0.1768512
H    5.3517082   2.2480551   0.2214425
H    3.8575467   2.3122090  -0.0102686
O    0.7330381   2.9938301   2.3233304
H    1.3896987   2.9141311   3.0149200
H    1.2423178   3.0591741   1.5157317
O    3.8467109  -0.7598220  -1.2043200
H    4.2541650   0.0139789  -0.8156498
H    4.4899547  -1.0764780  -1.8382109
O    3.2554630   0.4213757   2.4949164
H    3.7507471   0.8259548   1.7829749
H    3.1108587  -0.4790315   2.2047307
O    1.2667546   0.5820883  -1.6454966
H    2.0948023   0.1046900  -1.6932348
H    0.8616362   0.4453592  -2.5016715
O    2.0296818   3.0819897  -0.3147602
H    1.8085547   3.8619403  -0.8233182
H    1.6654878   2.3553399  -0.8199275
O    0.2616609  -0.0347643   4.7832208
H   -0.2703604  -0.0945347   5.5764624
H    0.9497496   0.5930168   5.0029391
O   -0.4484783   0.8235665   2.5650776
H   -0.0129925   1.6867374   2.4328892
H   -0.2068389   0.1930029   1.8606732
H   -0.2530187   0.4595560   3.4490898
34
   Energy =    -686.2202474      kJ/mol
O   -0.5442851   1.5624176  -0.9872273
H    0.1283804   0.9496910  -1.2837716
H   -0.9142947   1.9208033  -1.7937655
O    0.0295114  -3.1256337   3.0775494
H   -0.3719976  -2.5441160   3.7229012
H   -0.3347570  -3.9886820   3.2732719
O    1.9340419   0.0816870   1.4770588
H    1.7995382   0.8650125   2.0101266
H    2.2597191  -0.5743215   2.0930445
O   -0.7958011  -1.0633629   4.9928361
H    0.0394359  -0.7269302   5.3169400
H   -1.3427454  -1.1400133   5.7743909
O    1.9063080   0.0232159   5.4045233
H    2.4405321   0.0551097   6.1978950
H    2.3253666  -0.6429966   4.8600950
O    1.3127330   2.1868551   3.4976527
H    1.6236720   1.6818349   4.2487338
H    1.6320082   3.0748042   3.6572177
O   -1.3178609   1.0351117   2.9749574
H   -1.2741881   0.3524970   3.6442713
H   -0.5188243   1.5463389   3.1016008
O    2.7035658  -1.9807755   3.4483792
H    1.9301255  -2.5294927   3.3197301
H    3.4421634  -2.5822051   3.3556036
O   -0.7451891  -2.0962120   0.4339327
H    0.0324384  -1.8945728  -0.0861523
H   -0.4005191  -2.4613831   1.2486129
O    1.3221521  -0.6639258  -1.1658789
H    2.0706273  -0.8666993  -1.7266989
H    1.7119537  -0.3868418  -0.3369456
O   -1.7109568   0.1746041   0.7080719
H   -1.5621705   0.5316573   1.6039298
H   -1.3303312   0.7591612   0.0257210
H   -1.3672981  -0.7351096   0.6274173
34
   Energy =    -685.9793441      kJ/mol
O    4.6427156   1.1351447   1.6525392
H    5.4579208   1.6286071   1.5642969
H    4.5340630   0.6988704   0.8077253
O   -0.3896237  -0.7696808   1.6475073
H   -0.7173695  -0.6890618   0.7519993
H    0.4461376  -1.2269310   1.5565316
O    2.3045984  -1.8401698   1.3529164
H    2.7751852  -1.3060415   0.7133022
H    2.7811905  -1.7082393   2.1722488
O    3.6321757  -0.2085862  -0.6935169
H    3.9924087  -0.6915391  -1.4370490
H    2.8881281   0.2710330  -1.0571236
O    1.9570632   2.3942225   1.3430228
H    1.7525301   2.1550081   0.4392563
H    2.8587701   2.1000865   1.4705375
O    0.9148306  -2.8704846  -1.0652232
H    1.4044748  -2.8202893  -0.2445038
H    0.8294809  -3.8081841  -1.2363557
O    3.8664476  -0.7809671   3.7258201
H    4.2681696  -0.1288009   3.1521043
H    4.6050292  -1.1959617   4.1709357
O   -0.8047195  -0.5902978  -1.2929290
H   -0.3381353  -1.4199880  -1.3917452
H   -1.6124274  -0.7086541  -1.7923798
O    1.3011261   1.4115181  -1.3248050
H    0.5434205   0.8291121  -1.3751716
H    1.1716930   2.0353917  -2.0388638
O    1.5849658   0.5790270   4.8344765
H    2.3671451   0.0679813   4.6274039
H    1.2676265   0.2084399   5.6577700
O    0.3376640   1.2705808   2.8338764
H    0.7632868   1.0138681   3.6735962
H    0.9513230   1.7713958   2.2639706
H   -0.0245809   0.4934871   2.3679476
34
   Energy =    -685.6426049      kJ/mol
O    0.0847052   0.9440134   3.2248032
H    0.7870822   1.0518967   2.5838047
H    0.4859581   1.1778268   4.0615700
O    3.2063956  -1.8447145   2.9334315
H    2.8894874  -1.7952501   2.0317809
H    3.5289799  -0.9638240   3.1226999
O    3.8847930   1.0139401   3.4385815
H    4.7704247   1.3661710   3.3523199
H    3.4491898   1.2582520   2.6222404
O   -1.5803780   0.7410638   0.7668485
H   -1.2444132   1.0038310   1.6235470
H   -2.3814033   1.2529159   0.6563167
O   -0.7358963  -1.8555565   3.2323106
H   -0.8678190  -2.0694976   2.3089055
H   -0.5965002  -0.9088054   3.2413775
O    2.1439200   1.2084648   1.1483709
H    1.9363070   1.8470272   0.4664719
H    2.0719861   0.3598507   0.7118725
O    1.9442898   1.3796767   5.5970388
H    2.0529828   2.1939368   6.0879743
H    2.6892484   1.3606330   4.9966013
O    2.0238959  -1.5655387   0.2822538
H    2.4391959  -1.9854417  -0.4707791
H    1.0989544  -1.7993749   0.2070528
O   -0.8483883  -1.9852942   0.2617641
H   -1.4430274  -2.4946676  -0.2885034
H   -1.2138597  -1.1008552   0.2547215
O    1.3998471  -1.2998741   6.4599276
H    1.6823324  -1.5070052   7.3505174
H    1.6215853  -0.3757861   6.3470348
O    1.3346009  -2.5795109   4.3696005
H    1.3827020  -2.1499765   5.2444560
H    0.4939932  -2.3731423   3.9190715
H    2.1016258  -2.3417073   3.8152470
34
   Energy =    -685.2921737      kJ/mol
O   -3.0416495  -3.3786435   4.7604875
H   -3.3185729  -2.5294822   4.4168454
H   -3.8205274  -3.7274365   5.1935509
O    2.0790300  -2.8149625   4.8071881
H    1.2372375  -2.3666875   4.7279028
H    2.3371109  -2.6806162   5.7188879
O    1.2320121  -4.2412484   0.8023951
H    1.6551378  -4.7259106   0.0939330
H    1.8760427  -3.5817393   1.0595402
O   -0.3713293  -1.7248106   3.8235620
H   -0.0357379  -1.1799342   3.1119867
H   -1.2565263  -1.3963918   3.9798267
O    0.7792389  -0.2223297   1.5496187
H    1.1341874   0.6631724   1.6254393
H    1.5465217  -0.7926019   1.5934129
O   -2.0097489  -0.6233757   0.8898228
H   -1.0933754  -0.3597735   0.9712153
H   -2.3140385  -0.1894311   0.0929845
O   -3.2492019  -0.8187394   3.5556771
H   -3.7586656  -0.0432825   3.7901226
H   -3.0141518  -0.6825930   2.6380351
O    2.8963734  -2.2013243   2.0523848
H    2.7760793  -2.3829965   2.9842516
H    3.8420291  -2.0972577   1.9486703
O    0.6832526  -5.1361776   3.5996859
H    1.0126777  -5.0272577   2.7077964
H    1.1565407  -4.4806386   4.1116608
O   -1.5859885  -3.5276399   0.8817618
H   -0.6567565  -3.6501555   0.6884510
H   -1.7178573  -2.5809653   0.8341270
O   -1.7102560  -4.6409788   3.0910318
H   -0.7981511  -4.8141057   3.3914940
H   -2.2174319  -4.1480459   3.7633229
H   -1.7187223  -4.1791682   2.2314710
34
   Energy =    -685.2816708      kJ/mol
O    1.0343154   5.4750013   0.7144803
H    1.4190288   6.0776527   0.0783528
H    1.7450599   5.2876956   1.3273507
O   -0.8445409  -0.1436695   2.8687335
H   -0.1994649  -0.8231654   2.6737631
H   -0.5554391   0.2293787   3.7012637
O    0.2545372   1.1288044   5.2573727
H   -0.1323789   1.2340370   6.1263222
H    0.1381886   1.9813300   4.8384283
O    2.7845986   4.2495551   2.6684130
H    3.4672137   4.5652788   3.2601955
H    3.0893892   3.3861751   2.3899729
O    0.7642627   2.5474614   0.1965982
H    1.5568585   2.2113995   0.6145762
H    0.8340588   3.4982558   0.2800830
O    0.0813082   3.3580695   3.4966950
H   -0.4795077   4.1042535   3.2856351
H    0.9660409   3.6562438   3.2864774
O   -1.4460592   5.6316243   2.2549293
H   -1.6745955   6.5151340   2.5430839
H   -0.6960180   5.7556780   1.6736375
O    2.3747518  -0.1885172   3.7583552
H    1.8114330   0.2500703   4.3956653
H    2.9289077  -0.7644566   4.2847165
O    3.1262490   1.5811323   1.6117641
H    3.8417602   1.1842070   1.1154322
H    2.9260597   0.9425542   2.2958646
O   -2.9096895   3.2255354   1.9034020
H   -2.5693455   4.1177918   1.9658188
H   -3.8007510   3.3316861   1.5708474
O   -1.2889825   1.5372192   1.1196423
H   -1.0956492   0.8886579   1.8226190
H   -1.9318969   2.2062869   1.4216276
H   -0.4717861   1.9550057   0.7882362
34
   Energy =    -685.0927203      kJ/mol
O   -3.3147541   1.7934509   3.7851789
H   -3.1997917   2.3401800   3.0081833
H   -2.5317427   1.2437609   3.8093698
O   -3.8492894  -1.5027963   0.9193611
H   -4.2455409  -0.9119280   0.2792746
H   -2.9220308  -1.2660785   0.9220986
O   -1.0615206  -0.4914448   0.9172220
H   -1.2736541   0.2382563   0.3355117
H   -0.3788985  -0.9765264   0.4540004
O   -6.1413755   2.4127793   0.9000421
H   -6.7963618   3.0936472   0.7475191
H   -5.3277328   2.8929062   1.0527340
O   -5.9803381   0.7872535   3.4424255
H   -6.2859241   1.2419140   2.6577267
H   -5.1621853   1.2278128   3.6713026
O   -3.3986977   3.3811594   1.3018457
H   -3.0376312   4.2673973   1.3098855
H   -2.9141463   2.9312760   0.6099887
O   -1.0883968  -0.1415093   3.8049620
H   -0.2129749   0.0209673   4.1558027
H   -0.9493331  -0.2793686   2.8682083
O   -2.2676856   1.6005352  -0.7760082
H   -3.1305237   1.2499531  -0.9961302
H   -1.9154087   1.9111524  -1.6098362
O   -4.9579509   0.4697656  -0.9292619
H   -5.5405133   0.1952406  -1.6371520
H   -5.4846224   1.0737533  -0.4061298
O   -3.1963413  -1.8263722   4.7918397
H   -3.3030715  -1.7640619   5.7408273
H   -2.4270694  -1.2898646   4.6014934
O   -4.9646651  -1.4525641   3.1163074
H   -4.3159912  -1.6199689   3.8258025
H   -5.4139277  -0.5954618   3.2417042
H   -4.5490169  -1.5094157   2.2352909
34
   Energy =    -685.0170927      kJ/mol
O    1.9827419  -4.2443392   0.3183331
H    1.4543526  -3.9164651   1.0457631
H    2.6352464  -4.8093195   0.7317171
O    1.7491243   1.5810884  -1.9711166
H    2.4952736   2.1540940  -1.7956827
H    2.1140919   0.8644777  -2.4898834
O    2.5110814  -0.8258824  -3.3485664
H    3.1038820  -0.9452718  -4.0903109
H    1.7417645  -1.3503262  -3.5698390
O    0.0327753  -4.7188232  -1.7846521
H    0.0428856  -5.6308611  -2.0743691
H    0.7492883  -4.6601107  -1.1529772
O   -1.8697956  -3.4011028   0.0522570
H   -2.7522327  -3.7683010   0.1004380
H   -1.3990490  -3.9857871  -0.5413702
O    3.0376513  -1.6019211  -0.5593994
H    2.7912852  -2.5198473  -0.4472990
H    2.9321609  -1.4382210  -1.4963761
O    0.0821662  -2.4112770  -3.5925261
H    0.1008779  -3.2486595  -3.1296096
H   -0.3687419  -2.6020731  -4.4147973
O    1.4302851  -0.4486473   1.5366342
H    0.9621338  -1.2008075   1.8984915
H    2.0914638  -0.8322971   0.9608679
O    0.0857592  -2.9951955   2.2020616
H   -0.2293744  -3.2105416   3.0796539
H   -0.6793679  -3.1078444   1.6383755
O   -1.2489051  -0.9084463  -1.4167405
H   -0.8596185  -1.3067024  -2.1950074
H   -1.5470527  -1.6507192  -0.8913929
O    0.1858239   0.7258651  -0.2676283
H    0.6496388   0.2951207   0.4750160
H    0.8169081   1.1193258  -0.8993775
H   -0.4220558   0.1061233  -0.7132605
34
   Energy =    -684.8538205      kJ/mol
O   -0.6686026  -2.7837346  -2.1292290
H   -0.8383292  -2.1717844  -2.8451627
H   -0.7443500  -3.6491474  -2.5306941
O   -3.5572625   2.3052497   0.5531980
H   -4.3029530   2.9049522   0.5655978
H   -2.7947005   2.8683541   0.6845902
O   -0.4283640   0.7537548   0.5987792
H   -1.0838796   0.2631467   1.0942126
H    0.1459240   0.0823812   0.2309448
O    1.3151276  -1.1679382  -0.7541178
H    0.7574546  -1.8330816  -1.1571519
H    2.0093490  -1.6662660  -0.3233310
O    1.3092638   0.7869578  -2.9196957
H    1.4944649   0.1683949  -2.2133447
H    2.1606395   0.9491395  -3.3255377
O   -2.8523821  -0.3500338   1.8231712
H   -3.1823851  -0.6324814   2.6759154
H   -3.3030768   0.4770306   1.6537897
O   -0.9374712   3.5269063   0.5855666
H   -0.5898403   2.6501465   0.7477279
H   -0.4031010   4.1016282   1.1332842
O   -2.8702069  -1.2413027  -0.9465268
H   -2.1671377  -1.8346720  -1.2100750
H   -2.8376822  -1.2411210   0.0099215
O   -1.2012670  -0.4529574  -3.7445525
H   -1.4839949  -0.2918335  -4.6445276
H   -0.3672148   0.0101613  -3.6688610
O   -0.8564700   2.5338116  -2.2363534
H   -0.0494273   2.0468396  -2.4018577
H   -0.6872913   3.0085910  -1.4228337
O   -2.8388644   1.1572646  -1.5833712
H   -2.0045722   1.5577808  -1.8927720
H   -2.7335479   0.2012091  -1.4188964
H   -3.1815261   1.6171735  -0.7939078
34
   Energy =    -684.4778689      kJ/mol
O   -1.6002679  -0.7055278  -0.8452034
H   -0.9803876  -1.1474747  -0.2653045
H   -2.4565836  -0.8706147  -0.4510956
O   -3.5002430   0.7755004   2.8535306
H   -3.7978244   0.6319382   3.7516879
H   -3.6387750   1.7101731   2.7017178
O   -4.2385966  -0.5387682   0.3706929
H   -4.1152275  -0.2486184   1.2742660
H   -4.9823202  -1.1396581   0.4114088
O   -3.9182822   3.5567561   2.0570070
H   -4.6210851   4.1405045   2.3418879
H   -3.1174012   4.0637157   2.1890405
O   -1.3302501   4.8078492   2.4593751
H   -1.0316813   5.7092296   2.5786284
H   -0.9992370   4.3422291   3.2271508
O   -0.5720608   0.5319584   2.5881547
H   -1.5258200   0.4650423   2.6295895
H   -0.2913232  -0.2905956   2.1876017
O   -0.2017071   2.7163892   0.6909136
H   -0.2172317   2.0280452   1.3555885
H   -0.4834110   3.5043123   1.1553179
O   -0.4827192   2.8739875   4.3786190
H    0.1065637   2.8493788   5.1322711
H   -0.3727282   2.0202268   3.9604730
O   -4.0279411   2.2995472  -0.5685624
H   -4.0806164   2.7890704   0.2520737
H   -4.3583152   1.4284807  -0.3495935
O    0.3306125  -1.8283683   1.0514982
H    0.3065957  -2.7303907   1.3702928
H    1.2264749  -1.7092571   0.7367057
O   -1.6468594   1.7623071  -1.0669029
H   -1.0544375   2.1889947  -0.4194776
H   -1.5559141   0.7910169  -1.0443212
H   -2.5741303   2.0347775  -0.9323141
34
   Energy =    -684.4214280      kJ/mol
O   -1.7514136   0.5038582  -0.4288271
H   -2.5450903  -0.0308086  -0.4210902
H   -1.0388749  -0.1264768  -0.5328347
O    4.0186091   0.2735727   1.5024086
H    4.5287994   0.4690901   2.2881121
H    3.1187650   0.1868667   1.8164373
O    1.2507377   0.0322694   1.7801048
H    1.0236642  -0.2834646   0.9056902
H    0.6184374   0.7290276   1.9549638
O    0.7301515  -1.0134248  -0.9311873
H    1.5358925  -1.5133245  -0.8018316
H    0.8204563  -0.6354589  -1.8057375
O    1.0514431   0.3070899  -3.5413973
H    0.4803075   1.0532545  -3.3600310
H    0.8244108   0.0426308  -4.4326712
O   -0.6899391   2.2718376   1.6808720
H   -1.2572620   2.7129710   2.3128508
H   -1.2901151   1.7706980   1.1290576
O    3.5524195  -1.9201700  -0.5397774
H    3.9737198  -2.7764094  -0.4675876
H    3.8706678  -1.4317794   0.2191981
O    1.3696409   2.9055901  -0.3275100
H    0.7902256   2.8316727  -1.0855769
H    0.7928042   2.7893737   0.4272114
O   -0.6575471   2.3670238  -2.4186694
H   -1.2499064   3.0099858  -2.8079786
H   -1.2192959   1.8323599  -1.8579341
O    3.7173143   0.3441043  -2.4107354
H    3.7611138  -0.5251300  -2.0127849
H    2.9001802   0.3386945  -2.9088456
O    3.5560385   1.8156457  -0.4238288
H    2.6859989   2.2533887  -0.3638472
H    3.7464202   1.2938286   0.3784475
H    3.6219739   1.2665796  -1.2277968
34
   Energy =    -684.3398637      kJ/mol
O   -1.5155052   1.5647684   2.0839117
H   -1.9312877   1.0567480   1.3875702
H   -0.8227982   2.0552191   1.6417958
O    2.7607966  -1.2427447   2.0806944
H    2.5311790  -1.3071408   1.1538826
H    3.6801622  -1.5057659   2.1186155
O    0.0020317   0.9064308  -1.5360365
H   -0.8600580   0.6147573  -1.2400986
H   -0.1263617   1.1393728  -2.4553321
O    0.7622890   1.8544275   5.5113987
H    1.3732585   1.9799071   4.7855734
H    0.6515965   2.7284052   5.8852455
O    1.7972043   1.3872214   2.9178685
H    2.2379107   0.5972724   2.6054428
H    1.5675089   1.8645791   2.1208611
O    1.6681873  -1.3463641  -0.5849290
H    1.9748158  -1.8699471  -1.3249905
H    1.2255464  -0.5992295  -0.9870611
O   -2.4316016  -0.0402883  -0.2033611
H   -3.3221271  -0.3014387  -0.4370620
H   -2.0365077  -0.8332784   0.1584659
O    0.7271831   2.7576401   0.6121256
H    0.9003385   3.6578310   0.3373080
H    0.5934131   2.2789652  -0.2056930
O    0.4361458  -1.7235817   3.6715803
H    1.2924858  -1.6338772   3.2538649
H    0.5721035  -2.3749622   4.3593813
O   -0.8015286  -2.1200609   0.8973327
H    0.0190518  -1.9982876   0.4201845
H   -0.5466681  -2.1065168   1.8196743
O   -0.7490361   0.4276980   4.1255821
H   -0.2774110  -0.4081808   3.9493381
H   -0.2067842   1.0338190   4.6648091
H   -1.0381596   0.8532559   3.2964297
34
   Energy =    -684.2850397      kJ/mol
O   -1.7707625   0.4905361  -0.9075850
H   -1.0667505   1.0059508  -1.3007338
H   -2.3552616   0.2871942  -1.6375604
O   -1.1842320  -3.5705163  -1.9536950
H   -0.9451806  -3.1956581  -1.1062359
H   -0.7359951  -4.4157374  -1.9768518
O   -3.3853465  -2.9323109   1.6004267
H   -2.5205598  -2.6336223   1.3197485
H   -3.7571061  -2.1845042   2.0677929
O   -3.8216934   1.5985456   0.9134892
H   -3.0752236   1.2962084   0.3965498
H   -3.5412718   2.4416973   1.2688906
O   -5.8693277   1.1499545  -1.1743827
H   -5.2937890   1.4774681  -0.4834837
H   -6.4865033   1.8644226  -1.3308461
O   -0.8826836  -1.9430696   0.5038828
H   -0.0500956  -1.7930374   0.9512516
H   -1.0748581  -1.1118964   0.0702107
O   -4.8906991  -0.5997434   2.5311836
H   -5.1173610  -0.3604272   3.4296286
H   -4.5118473   0.1965692   2.1594190
O   -3.9124483  -2.8756520  -2.4149171
H   -3.8789634  -1.9573897  -2.6823578
H   -2.9950885  -3.1421668  -2.3577154
O   -3.8466924  -0.0079977  -2.9383643
H   -4.5995377   0.3925485  -2.5040395
H   -3.9221499   0.2679406  -3.8516088
O   -6.5959933  -1.3749223   0.2374148
H   -6.5185385  -0.5997948  -0.3184894
H   -6.2526706  -1.0963580   1.0861684
O   -5.0150226  -3.2356285  -0.2484166
H   -4.3549778  -3.2148326   0.4699803
H   -5.7051009  -2.5586358  -0.1155313
H   -4.5909102  -3.1427780  -1.1223119
34
   Energy =    -684.2377657      kJ/mol
O   -5.7127038  -0.4904923  -2.5389309
H   -6.6639695  -0.5736105  -2.4754004
H   -5.3783369  -1.3407922  -2.2542555
O    0.5533950   1.0003543  -1.2597859
H   -0.0478029   1.0105641  -2.0043046
H    1.1911281   1.6860036  -1.4573533
O   -1.0148711  -1.8226911   1.7103235
H   -0.6630794  -2.3155426   2.4513979
H   -0.4199458  -2.0201195   0.9871795
O   -1.4298254   0.5398731  -3.3506597
H   -1.5082787  -0.4134561  -3.3213393
H   -1.4000263   0.7492521  -4.2839997
O   -1.4919202  -2.3781679  -2.7765507
H   -0.7969337  -2.3385633  -2.1198343
H   -1.1734892  -3.0059859  -3.4248543
O   -4.1790401  -2.8383638  -1.6354911
H   -4.4576106  -3.7409898  -1.7888405
H   -3.3263356  -2.7744717  -2.0652169
O   -3.7596984   1.4529351  -1.8060485
H   -3.0173522   1.2305000  -2.3675608
H   -4.4714543   0.8939849  -2.1172230
O    0.6058267  -1.8795242  -0.7447098
H    1.4861752  -2.2527674  -0.7837896
H    0.7337643  -0.9459153  -0.9116155
O   -1.0460097   1.1089071   1.1964064
H   -0.4759341   1.1812606   0.4311418
H   -0.8868957   0.2265976   1.5311660
O   -3.8136625  -1.5262024   0.9389192
H   -2.9492953  -1.8099543   1.2359132
H   -3.9693782  -2.0289723   0.1396530
O   -3.4530249   0.9035077   0.5745278
H   -2.5300894   1.0826823   0.8358172
H   -3.6140609   1.1564315  -0.3540640
H   -3.6921462  -0.0289041   0.7345739
34
   Energy =    -684.0192628      kJ/mol
O    2.7231554   1.2819714   0.2500070
H    3.5913124   1.3563841  -0.1457424
H    2.4871817   0.3612277   0.1386577
O   -2.1420951  -0.3198662   0.9548267
H   -1.7226499  -0.7626846   0.2173791
H   -2.1359473   0.6061205   0.7132442
O   -0.6697468   2.1924916   3.5222845
H    0.2804802   2.2568329   3.4285821
H   -1.0155047   2.5345500   2.6980887
O    0.5429441   2.9196957  -0.8709056
H    1.2945458   2.4466919  -0.5142355
H    0.9062642   3.7499295  -1.1784142
O   -0.8879099   0.9154737  -2.4808616
H   -0.3886903   1.6327217  -2.0907509
H   -1.1181777   1.2311801  -3.3544505
O    2.2004556   1.7267643   3.1111060
H    2.4969469   1.7303182   2.2011986
H    2.9201097   2.1264301   3.5991803
O   -1.7835705   2.5887353   0.8334379
H   -1.0782483   2.8095672   0.2254863
H   -2.4887731   3.1971390   0.6134710
O    1.3107918  -1.1199010   2.9838412
H    1.5347770  -1.3555157   2.0837481
H    1.7878770  -0.3059562   3.1442618
O    1.8876187  -1.5215360   0.1435135
H    2.4221393  -2.2732539  -0.1115534
H    1.0673057  -1.6372116  -0.3356076
O   -0.6612350  -1.6176057  -1.2299644
H   -1.0745618  -2.3324254  -1.7137465
H   -0.7253215  -0.8634169  -1.8155782
O   -1.0259392  -0.2625655   3.1573431
H   -0.9522147   0.6797931   3.3996456
H   -1.5079841  -0.3757541   2.3165062
H   -0.1491822  -0.6895842   3.1236112
34
   Energy =    -683.9023757      kJ/mol
O    3.0509148  -1.0571855   0.0957332
H    3.5247363  -0.5107699   0.7224504
H    3.1076827  -1.9412627   0.4577225
O   -1.3243301   3.2578426  -0.6587248
H   -2.1009243   3.8113631  -0.5789266
H   -1.2289551   2.8531150   0.2032209
O   -0.5562680   1.8682148   1.7264142
H    0.2876437   2.1470741   2.0812407
H   -1.0433730   1.5521022   2.4871065
O    4.4559979   1.0262503   1.6556997
H    5.2309290   0.8653633   2.1937037
H    4.7969382   1.4361376   0.8609648
O    4.9949754   2.2407259  -0.9461054
H    5.7482357   2.6659258  -1.3555625
H    4.7311240   1.5663516  -1.5717674
O    0.3941086   0.0884988  -0.4490350
H    0.0572075   0.5739368   0.3037591
H    1.2027629  -0.3136189  -0.1324426
O    2.1480623   2.6973273   2.4100153
H    2.8947572   2.1023935   2.3440475
H    2.3433569   3.2434742   3.1712214
O    1.1233004   1.1563567  -3.0119915
H    0.7886424   0.6587226  -2.2661929
H    2.0299026   0.8650030  -3.1070530
O    3.8883818   0.0328043  -2.5001196
H    3.6359649  -0.4844185  -1.7355166
H    4.3155399  -0.5943585  -3.0832611
O    2.5873555   3.7728807  -0.3214103
H    2.4143405   3.5034895   0.5804464
H    3.4043149   3.3305243  -0.5510826
O    0.7681760   3.3670606  -1.9344537
H    0.9112972   2.5230759  -2.4028464
H   -0.0926757   3.3760161  -1.4750631
H    1.5004963   3.5595445  -1.3189518
34
   Energy =    -683.7961408      kJ/mol
O    0.3325489   0.1443242  -3.0255446
H    0.7425724  -0.4886547  -2.4364183
H   -0.2361599   0.6654222  -2.4590833
O    3.9685885   4.8641604  -0.9895726
H    4.4198838   5.7058108  -1.0512844
H    3.2588307   5.0179786  -0.3663270
O    2.0529353   1.8446043   0.1820772
H    2.9875141   1.8601656  -0.0232800
H    1.8541444   2.7379863   0.4617234
O    4.1840639   0.2980270  -2.5352191
H    3.6988837  -0.3220977  -1.9912551
H    4.6012345   0.8901059  -1.9097093
O    4.9529210   2.1794032  -0.4904425
H    4.8298248   3.1126035  -0.6631729
H    5.7541584   2.1358968   0.0310717
O    1.4970010   4.7311365   0.5663909
H    1.1968881   5.2147812   1.3357226
H    0.7936864   4.8386724  -0.0736371
O   -0.7559947   1.8266670  -0.7919367
H   -1.3549545   1.5257078  -0.1089126
H    0.1139971   1.7407853  -0.4025912
O    2.0705113  -0.9614265  -0.8400699
H    2.0028062  -0.1740428  -0.3003530
H    2.0745706  -1.6831130  -0.2115769
O    2.1553423   3.8036855  -3.0746534
H    2.8094969   4.1735889  -2.4821127
H    1.3163751   4.0905583  -2.7145293
O   -0.3297830   4.5609999  -1.7183405
H   -0.6802033   3.6966098  -1.5041289
H   -1.0631846   5.0231165  -2.1238300
O    2.3343038   1.4479164  -3.7348513
H    2.2669436   2.3923263  -3.4987622
H    3.1093853   1.0314345  -3.3129779
H    1.5124082   0.9687529  -3.5178821
34
   Energy =    -683.4544615      kJ/mol
O   -5.3314905  -0.8781310   3.9597623
H   -6.1036038  -0.8425365   4.5240543
H   -5.3806137  -0.0788433   3.4357610
O   -0.7463131  -2.4345664   0.6436990
H   -1.0295333  -1.7151857   0.0796697
H   -0.5481930  -3.1494052   0.0390461
O   -0.6931555   0.3721971   4.3784441
H   -0.0784533  -0.2976242   4.0795596
H   -0.1670867   0.9514888   4.9293744
O   -4.7847881  -0.3966856  -0.5492428
H   -3.8678706  -0.3374935  -0.8168431
H   -5.2690119  -0.4817360  -1.3703061
O   -4.7752835  -2.4690928   1.5165600
H   -4.8273827  -1.8354729   0.8012539
H   -5.1654406  -2.0180978   2.2650466
O   -5.0585452   1.1564319   1.9159668
H   -5.3953276   2.0482040   1.8312831
H   -5.1123110   0.7949941   1.0314764
O   -2.6379755  -1.7950862   4.6722730
H   -2.0383034  -1.0545799   4.7611265
H   -3.5066721  -1.3959885   4.6282439
O   -2.2778118   0.1899743   1.9422449
H   -1.7781508   0.3950818   2.7322582
H   -3.1331691   0.5936055   2.0881792
O   -1.8209522  -0.1307740  -0.8195029
H   -1.8781456   0.2014362   0.0761625
H   -1.3282938   0.5394869  -1.2926724
O    0.5282284  -1.9357878   3.2153243
H    1.2545781  -2.5143460   3.4467064
H    0.3848465  -2.0926253   2.2822140
O   -2.5027891  -2.8859528   2.4263422
H   -2.4126168  -2.4255405   3.2819560
H   -3.3822895  -2.7328805   2.0323451
H   -1.7894935  -2.6326253   1.8105337
34
   Energy =    -683.4127424      kJ/mol
O   -0.8116924  -0.9630814  -2.7756763
H   -1.3216793  -1.0876833  -1.9755270
H   -1.4207084  -1.1736461  -3.4832166
O   -2.2411743   1.7137969   0.6230338
H   -1.9441365   2.5727950   0.3234640
H   -1.7788561   1.5751705   1.4494089
O   -3.6898649   1.3736781  -1.9169771
H   -3.4696894   1.4934592  -0.9933827
H   -4.6275657   1.5585954  -1.9657016
O   -1.1542040   4.3630448  -0.2269701
H   -0.3759899   4.2533565   0.3191092
H   -1.4471523   5.2567336  -0.0499025
O    1.0030490   3.4252613   1.4749771
H    1.6986395   3.8910545   1.9387032
H    0.6310197   2.8357518   2.1306630
O    0.6716009  -0.9506547   1.2369025
H   -0.1304044  -1.2137993   0.7859106
H    1.1715369  -1.7614328   1.3293907
O    1.4843703   1.2748229  -0.4909856
H    1.3061983   0.5145913   0.0623262
H    1.4073477   2.0241360   0.0993099
O   -0.3577285   1.2497946   2.8715220
H   -0.5263968   1.0712822   3.7964737
H    0.0179194   0.4364197   2.5351277
O   -1.4066860   3.0039604  -2.7681990
H   -1.3079851   3.5967771  -2.0234322
H   -2.2438503   2.5658224  -2.6164017
O   -1.9277472  -1.1086550  -0.1085872
H   -2.1261686  -0.1912550   0.0781148
H   -2.7198480  -1.5816864   0.1457137
O    0.3155069   1.2323826  -2.6483073
H    0.8115101   1.2714482  -1.8088788
H   -0.1119456   0.3633103  -2.7674013
H   -0.3336449   1.9582639  -2.7106297
34
   Energy =    -683.2503557      kJ/mol
O   -0.3789759   0.2641338   0.3062563
H   -0.7527419   0.8902829  -0.3134917
H    0.2742013   0.7679794   0.7913855
O   -2.6313664  -0.5244868  -3.1953278
H   -2.4039913   0.2800201  -2.7295807
H   -3.4734443  -0.7866193  -2.8237868
O   -4.6936523   1.2927562  -0.5897603
H   -5.0526912   0.5264912  -1.0367281
H   -5.4609868   1.8128839  -0.3520293
O   -1.8509802  -4.4434641  -0.2989040
H   -2.6678220  -4.0514608   0.0092424
H   -1.6802324  -5.1562962   0.3163739
O    0.1061468  -2.3194591  -0.8854561
H   -0.4459487  -2.9576962  -0.4341302
H   -0.0267460  -1.5038708  -0.4027487
O   -4.2855145  -3.0014117   0.3962343
H   -4.9102488  -3.2984556   1.0575385
H   -3.9100236  -2.2014437   0.7635340
O   -3.1312885  -0.5290406   1.1887998
H   -2.2201736  -0.2868801   1.0242420
H   -3.6427566   0.1542855   0.7559984
O   -5.1331496  -1.3018736  -1.9042992
H   -5.8355779  -1.6895886  -2.4259531
H   -4.9398933  -1.9593397  -1.2362861
O   -2.1348448  -4.4798456  -3.1808311
H   -1.8878613  -5.2750920  -3.6524598
H   -2.0795213  -4.7223630  -2.2567229
O   -2.0142591   1.8432247  -1.5414000
H   -2.9061212   1.8909533  -1.1976630
H   -1.8576702   2.7071330  -1.9221804
O   -0.9377271  -2.3031399  -3.1312480
H   -0.4626278  -2.2648635  -2.2797780
H   -1.3561505  -3.1744874  -3.2648932
H   -1.5901503  -1.5813711  -3.2059428
34
   Energy =    -683.1476301      kJ/mol
O    2.8138898   2.3396756  -1.6667906
H    2.8200533   2.7971748  -0.8262505
H    3.4408695   1.6252992  -1.5553726
O   -0.0807207   0.0906701  -0.2497529
H    0.0492223  -0.0955518  -1.1794235
H    0.4632985  -0.5540976   0.2020977
O    1.7526080  -1.8593278   0.9138442
H    1.6010675  -2.6637350   1.4096424
H    2.1143118  -2.1567988   0.0792589
O    4.5913609   0.0638815  -1.2651878
H    5.4809628  -0.1016094  -1.5767525
H    4.0899143  -0.6973469  -1.5566219
O   -0.3894197   3.7760034  -1.7030328
H   -1.1935670   4.2136659  -1.9816901
H   -0.0324098   3.3968267  -2.5059152
O    2.6374698  -2.0333205  -1.8992639
H    2.8134649  -2.8196991  -2.4154865
H    1.9608696  -1.5695538  -2.3921978
O    2.2617051   3.0486913   1.2278764
H    2.7160390   2.2330689   1.4380957
H    2.4681082   3.6328147   1.9572931
O    0.4598714  -0.4490093  -3.0726967
H   -0.2427166  -0.7966783  -3.6216480
H    0.6174976   0.4310299  -3.4140707
O    1.0189570   2.3448545  -3.8327339
H    1.7458643   2.4010664  -3.2128167
H    1.3728091   2.6964566  -4.6494443
O    3.4929663   0.5294650   1.4531271
H    2.9263467  -0.2392358   1.5155180
H    4.0141635   0.3795947   0.6646199
O    0.0302315   2.4629765   0.3288583
H   -0.0018070   1.5092959   0.1247689
H    0.8865225   2.7122004   0.7248873
H   -0.1650630   3.0013534  -0.4612024
34
   Energy =    -683.0654521      kJ/mol
O    1.1296738  -1.1660958  -0.6716149
H    1.3998044  -0.3878992  -0.1844898
H    1.8356718  -1.3118336  -1.3010421
O   -0.5220137  -0.5743279   3.1421920
H   -1.2757257  -1.0499095   3.4908918
H   -0.8988528   0.0526256   2.5251240
O   -1.3682384   1.2791300   1.0384886
H   -2.0594279   1.9405029   1.0648378
H   -1.6757662   0.6364750   0.3995265
O    0.0086806  -2.8381977   5.3789061
H    0.0510008  -3.5744652   5.9887999
H   -0.8969637  -2.8349919   5.0696336
O   -2.5249597  -2.5320761   4.0778540
H   -3.4235681  -2.4688815   4.4009029
H   -2.6165087  -2.8191006   3.1695110
O   -1.7872155  -1.0342623  -0.7468212
H   -0.8419239  -1.0980267  -0.8817624
H   -2.1532812  -0.9954497  -1.6301902
O    0.6149797  -3.2121057   1.3563382
H   -0.3414415  -3.2402811   1.3741105
H    0.8233573  -2.5814301   0.6673692
O   -2.3723247  -3.1533291   1.2439506
H   -2.3541183  -2.4704228   0.5737575
H   -2.8142975  -3.8904336   0.8230133
O    2.6162093  -0.1661117   3.3262355
H    2.1855959   0.3435477   2.6401811
H    2.5537019   0.3829222   4.1075842
O    1.5289480   1.2275905   0.9891552
H    0.5912157   1.4147243   1.0277613
H    1.9265134   2.0520536   0.7097747
O    1.5924773  -2.4366285   3.5051008
H    1.9148641  -1.5161514   3.4738871
H    0.9718653  -2.5699611   4.2462139
H    1.1920502  -2.7010224   2.6554305
34
   Energy =    -683.0430211      kJ/mol
O    0.4446805  -2.3512003  -1.2201896
H   -0.0736243  -2.0801723  -1.9776560
H    0.7205526  -3.2442225  -1.4257551
O   -3.5989504   3.4972084  -2.6893346
H   -3.7175889   4.4431112  -2.7732630
H   -2.6500238   3.3732885  -2.6951078
O   -2.3633078   3.0327102   1.1128969
H   -2.5009926   3.2919625   2.0237659
H   -1.5394118   2.5459675   1.1242226
O    2.1051634   0.0863783  -1.0306445
H    1.7396813  -0.7980796  -1.0335068
H    3.0163707  -0.0317563  -0.7630688
O    0.9545365   0.9310185  -3.6007938
H    1.5306696   0.7171139  -2.8671953
H    1.5436359   1.2566054  -4.2810924
O   -1.3402703  -1.3854909   0.8761356
H   -0.7433669  -1.9073186   0.3401753
H   -1.5468506  -1.9484088   1.6219903
O   -0.1795203   1.2936013   0.5767996
H   -0.5578880   0.4345537   0.7631498
H    0.6965297   1.1021675   0.2425229
O   -3.0774937  -0.1989237  -1.1520244
H   -2.5207513  -0.3276278  -1.9196991
H   -2.6166310  -0.6481733  -0.4437648
O   -1.1695470  -1.0300873  -3.2851923
H   -1.5526378  -1.3396421  -4.1057218
H   -0.5351010  -0.3654256  -3.5526888
O   -1.0686431   2.4185591  -2.0427439
H   -0.4135952   2.0710457  -2.6477215
H   -0.8023365   2.0875424  -1.1852126
O   -3.8238879   2.0894293  -0.6355214
H   -3.7833410   2.6677854  -1.4204072
H   -3.5436993   1.1797962  -0.8505737
H   -3.3013848   2.4562025   0.1024852
34
   Energy =    -682.9343692      kJ/mol
O    0.9531429   0.4947002   0.2944217
H    0.9843008   0.6101923   1.2439173
H    0.6522654   1.3393979  -0.0399580
O    1.1311914  -4.4148070   1.7797912
H    1.6593451  -4.2246876   2.5548780
H    0.2646345  -4.0667527   1.9890484
O   -1.3561586  -3.0141930   2.4657491
H   -2.2187395  -3.3604549   2.6935828
H   -1.0411173  -2.6062104   3.2720681
O    0.1777424  -1.8634308   4.6795064
H   -0.0943862  -1.8415547   5.5967407
H    0.9541242  -2.4229330   4.6731880
O    2.8688341  -1.4688364  -0.5096596
H    2.2597478  -0.7432412  -0.3740990
H    3.4686337  -1.1549974  -1.1861186
O    2.5568158  -3.5006075   4.1862728
H    3.0303632  -2.8412774   3.6794316
H    3.2367651  -3.9539070   4.6843087
O   -0.4948990  -2.0115383  -0.1032470
H   -0.1585621  -1.1262703   0.0346999
H   -0.8729612  -2.2584149   0.7405374
O    3.4795887  -1.3696418   2.5053547
H    2.8357939  -0.6893420   2.7017515
H    3.4459109  -1.4638206   1.5535946
O    1.2153762   0.4553155   3.1626787
H    0.7950783  -0.2074110   3.7103963
H    1.3498301   1.2001159   3.7483798
O   -0.0431476  -4.0394757  -2.0203561
H   -0.2381949  -3.9864734  -2.9557697
H   -0.5267701  -3.3101269  -1.6330437
O    1.8849644  -3.7634391  -0.4655073
H    1.1569144  -3.8734941  -1.1058328
H    2.2510168  -2.8594422  -0.4968261
H    1.6014803  -4.0000341   0.4377342
34
   Energy =    -682.8707509      kJ/mol
O   -1.0388783   0.6082926  -2.5887967
H   -0.3481830   0.4036795  -3.2188164
H   -1.6755127  -0.0985648  -2.6932019
O    3.8296288  -0.1137642  -0.5867741
H    4.7216366  -0.3970667  -0.3869916
H    3.4572949  -0.8346008  -1.0943304
O   -2.6174029  -1.8755947  -3.0462806
H   -3.5004836  -1.8494402  -3.4141605
H   -2.0811604  -2.2631407  -3.7377308
O   -1.6158148  -3.4613849  -0.7806883
H   -2.1012080  -2.9516370  -1.4290723
H   -2.2927710  -3.8758652  -0.2460972
O    0.4359515  -1.6131755   0.2591542
H   -0.2766703  -2.2230614   0.0692579
H    1.0922045  -1.7945894  -0.4133577
O    0.5572412  -4.4356367  -2.5095846
H   -0.1473576  -4.3012676  -1.8760731
H    0.8309632  -5.3426876  -2.3747284
O    1.9857102   2.0121498  -0.4043337
H    2.7184081   1.3966343  -0.4164008
H    2.2777986   2.7211722   0.1682245
O    2.2082213  -1.9965873  -2.0795180
H    1.9093514  -1.4674744  -2.8188201
H    1.8763098  -2.8750506  -2.2638770
O    1.0023251  -0.5197077  -4.3686783
H    1.4639852  -0.1208830  -5.1060115
H    0.5601386  -1.2800360  -4.7458032
O   -0.5318156  -2.9790057  -4.7994985
H   -0.1488324  -3.5856485  -4.1661269
H   -0.6258993  -3.4956808  -5.5995275
O   -0.1145774   0.7449974  -0.3023126
H    0.6914491   1.2941509  -0.2716974
H   -0.5174111   0.7558556  -1.1910154
H    0.0663482  -0.1670170  -0.0062025
34
   Energy =    -682.8270585      kJ/mol
O    5.8466734   2.5295397   0.4791682
H    6.4983096   3.1852796   0.7266085
H    5.4768180   2.8567168  -0.3405960
O    0.0643384  -0.3116556   0.3152295
H   -0.1561002   0.5143021  -0.1149472
H   -0.7016702  -0.5141930   0.8519423
O    2.8401083  -1.8402133  -2.7962488
H    2.1471712  -2.4967685  -2.8642540
H    3.3978166  -2.0007444  -3.5571972
O    4.1516846   3.2449749  -1.8041208
H    3.7037738   2.4046882  -1.8997526
H    4.4323757   3.4691991  -2.6911311
O    3.1472861   2.0203252   1.5608775
H    4.0625652   2.1724803   1.3264331
H    2.6623882   2.6921426   1.0819342
O    2.5100173   0.8714006  -1.7358085
H    2.4989506   0.0168711  -2.1665151
H    1.5940416   1.1485332  -1.7297030
O    3.8828238  -1.7251901  -0.0651813
H    4.7482935  -1.3169966  -0.0790206
H    3.6476790  -1.8196836  -0.9880188
O   -0.0998850   2.1156390  -1.1639765
H    0.3965429   2.8609733  -0.8265045
H   -0.7972085   2.5096014  -1.6877940
O    1.8300922   4.0575255  -0.1680581
H    1.7495263   4.9820190   0.0657626
H    2.5677518   4.0277855  -0.7770123
O    6.3591826  -0.3271048   0.0061875
H    6.2995948   0.6064726   0.2080138
H    7.1470293  -0.6211965   0.4629794
O    2.3654636  -0.2927640   1.2502324
H    1.4561778  -0.3028365   0.8962785
H    2.9645853  -0.8357160   0.7039340
H    2.6995546   0.6193178   1.3433757
34
   Energy =    -682.8270584      kJ/mol
O    1.7733232  -1.6711319  -1.1865632
H    2.7225194  -1.5712220  -1.2565323
H    1.6515221  -2.3318573  -0.5050518
O   -1.4882606  -2.3941342  -0.5330577
H   -1.5924233  -2.5574877  -1.4702434
H   -0.7306261  -2.9215206  -0.2806595
O   -1.9802906  -2.4724233  -3.4206375
H   -1.3412932  -2.7300366  -4.0848431
H   -2.8192806  -2.7798842  -3.7632958
O   -1.5312637   0.2937185  -2.5803676
H   -1.7771621  -0.5681580  -2.9158584
H   -2.3300214   0.6295144  -2.1740689
O   -3.7886237   1.2928412  -1.1668026
H   -4.2038456   2.1417930  -1.3175436
H   -3.7469193   1.2122895  -0.2141099
O   -0.5311198   0.3924890   1.4450426
H   -0.4317480  -0.4078603   1.9602295
H   -1.4522950   0.6307095   1.5476998
O   -3.2126015  -2.1639551   1.7706908
H   -2.7762981  -2.2765109   0.9264030
H   -3.9215226  -2.8067616   1.7616390
O   -3.4491765   0.7580171   1.7047004
H   -3.5776597  -0.1854548   1.8006385
H   -3.9633180   1.1432116   2.4140205
O   -0.4990590  -2.1851052   2.9381548
H   -0.4223337  -2.2477779   3.8900144
H   -1.4324847  -2.3052623   2.7645746
O    0.8927881  -3.5437165   0.7691626
H    0.5462824  -3.1841486   1.5855547
H    1.1851145  -4.4251110   1.0005504
O    0.2585876   0.2739322  -0.8831401
H   -0.4641802   0.2542072  -1.5384288
H   -0.0895857   0.3095787   0.0277332
H    0.8651566  -0.4812138  -1.0015211
34
   Energy =    -682.7066474      kJ/mol
O   -3.1283028  -0.4593130   2.5734261
H   -3.0420914  -0.7647006   1.6705655
H   -2.3319848  -0.7654791   3.0070057
O   -0.6121307  -2.6481438   0.3705121
H   -0.7791732  -3.1426288   1.1726546
H   -1.4701190  -2.3106069   0.1140434
O   -3.0090423  -1.1919478  -0.2872814
H   -3.7840195  -1.5387633  -0.7288475
H   -2.8646285  -0.3372052  -0.6927576
O   -2.1206810   2.2081080   1.7181799
H   -2.6107826   1.4808591   2.1012734
H   -2.4293398   2.9806281   2.1912484
O    0.4134480   0.7177658   2.2594173
H    0.1118852   0.1248799   2.9474561
H   -0.3185957   1.3189715   2.1233471
O   -3.9224443  -3.4333097   3.1310142
H   -4.7130721  -3.7465915   3.5698917
H   -4.0197357  -2.4814426   3.1127186
O   -2.2870035   1.5345172  -1.1187969
H   -2.2515771   1.9010057  -0.2354610
H   -2.7918930   2.1724163  -1.6228034
O   -1.1256809  -3.9445080   2.9097114
H   -0.8367638  -4.8339195   3.1129979
H   -2.0735091  -3.9647208   3.0403422
O   -0.6781856  -1.2916673   4.0178751
H   -0.6843667  -2.2187384   3.7804888
H   -0.5860542  -1.2888427   4.9704269
O    0.3911623   0.6131780  -1.6642956
H   -0.4909743   0.9839957  -1.6508607
H    0.5962665   0.5163918  -2.5940353
O    0.9211382  -0.7283203   0.3217529
H    0.7742649  -0.1610760   1.1020398
H    0.3636474  -1.5284910   0.3551664
H    0.7816667  -0.2334485  -0.5076054
34
   Energy =    -682.6194543      kJ/mol
O    1.0946615   2.1161450  -0.6041997
H    1.4518368   2.6859066  -1.2851173
H    0.5175718   1.5142338  -1.0737971
O    0.8408594   2.2750150   3.9393408
H    1.4294216   1.7558478   3.3916993
H    1.4186753   2.7125320   4.5642879
O   -1.8887357   1.4249508   4.4000967
H   -2.3973497   2.1695662   4.0796112
H   -0.9810807   1.7274868   4.3780605
O   -0.6956199   3.1247117   1.5454412
H   -0.1433594   2.9461804   2.3063526
H   -0.1544567   2.8820438   0.7943713
O   -3.5989241   0.7576496  -1.8131824
H   -4.2181367   0.0868704  -2.1003796
H   -3.8018618   1.5192476  -2.3559862
O    2.1904211   0.8385968   1.7842680
H    3.0805570   0.4907753   1.7339729
H    2.0759991   1.3232227   0.9670186
O   -3.3524369   3.3142204   2.5366969
H   -2.4865287   3.4282083   2.1454669
H   -3.6931066   4.2038578   2.6280245
O   -0.2638287  -0.7252604   1.2497281
H   -0.3942147  -0.5278630   0.3224282
H    0.5571193  -0.2878948   1.4746882
O   -0.7387023   0.0493456  -1.5390287
H   -1.6658407   0.2451336  -1.6729424
H   -0.5295902  -0.5943879  -2.2155867
O   -3.9743691   0.8655313   1.1026231
H   -3.9296605   1.7663245   1.4226606
H   -3.8607410   0.9418381   0.1554604
O   -2.2829693  -0.2027959   2.5599384
H   -1.4688179  -0.4205049   2.0680584
H   -2.0966488   0.3986044   3.3054503
H   -2.9662249   0.1661909   1.9690104
34
   Energy =    -682.3904426      kJ/mol
O   -0.3843471   4.6288120  -0.8743184
H   -1.2607849   4.5117543  -0.5082508
H   -0.5306295   5.0746284  -1.7084050
O   -0.8172287   0.7736584   3.2200973
H    0.1105458   0.5627931   3.3231576
H   -1.0144966   1.3528366   3.9559568
O   -0.9921900   2.7073785   5.4136931
H   -1.4629454   2.7820967   6.2435472
H   -0.0734156   2.8393717   5.6466796
O    1.9709661   4.4328614   2.7556332
H    2.3203239   5.2559229   2.4145026
H    2.3566334   3.7587774   2.1964169
O    0.6172261   1.9964626  -0.3252885
H    1.4361497   2.0373027   0.1682168
H    0.4660164   2.8964175  -0.6135039
O    1.9196153   3.0298335   5.3254937
H    2.0205652   3.6130079   4.5734511
H    2.5108421   3.3878542   5.9874026
O   -0.9801902   4.2312715   2.8995817
H   -1.0486238   3.8478266   3.7737317
H   -0.0411769   4.3601329   2.7672937
O    2.1050734   0.5619515   3.7417506
H    2.1593912   1.2589948   4.3952270
H    2.4949415  -0.1995366   4.1706912
O    2.9660361   2.0501649   1.3758569
H    3.8201308   1.7857983   1.0345597
H    2.7920125   1.4354595   2.0883906
O   -2.7397072   3.6969695   0.8238845
H   -2.3175879   4.0660857   1.5993971
H   -3.6733422   3.8569038   0.9602591
O   -1.4344478   1.5410553   0.9651305
H   -1.2216145   1.2573656   1.8742003
H   -2.0090767   2.3297169   0.9652359
H   -0.6246059   1.6925449   0.4422610
34
   Energy =    -682.3904425      kJ/mol
O   -0.1903062  -0.7161422  -2.8308079
H   -0.6636905   0.0741009  -3.0901811
H    0.7272755  -0.4461842  -2.7989059
O   -1.9235331   1.5588331  -3.0637326
H   -2.5313442   1.8059837  -3.7603914
H   -2.4847338   1.3703301  -2.3118205
O    2.5853971   0.0515122  -2.4845799
H    2.9027812  -0.4354693  -1.7243381
H    3.2289357  -0.1278993  -3.1697958
O    3.2646281  -1.0776412   0.1263872
H    3.9740273  -1.6673876   0.3809520
H    3.4410238  -0.2691385   0.6070733
O    0.4647266  -1.4576835   1.0606837
H    0.4897475  -0.7891529   1.7450024
H    1.3594577  -1.4879740   0.7224675
O    3.2348224   1.5823316   1.3740791
H    2.8442148   2.0191189   0.6174458
H    3.9573170   2.1535833   1.6339333
O   -2.9631328   0.5920474  -0.3647558
H   -2.3375170   1.1677463   0.0745925
H   -3.7428150   0.6179803   0.1895677
O    0.8456503   0.8041714   2.8829498
H    1.7100172   1.1289418   2.6314635
H    0.7972924   0.9573458   3.8263746
O   -0.6393548   1.7985709   0.5486228
H    0.0783729   2.0536854  -0.0307172
H   -0.2130055   1.5837856   1.3780472
O    1.7871624   2.4556712  -1.0169177
H    2.0264194   1.7604419  -1.6295053
H    1.7388402   3.2444622  -1.5566629
O   -1.2655127  -1.2498319  -0.6764984
H   -0.6050357  -1.3147568   0.0388620
H   -1.9467534  -0.5822463  -0.4705223
H   -0.8405030  -1.0691077  -1.5360862
34
   Energy =    -682.3759574      kJ/mol
O   -1.0787320  -2.8697954   1.3710949
H   -0.9718339  -2.9718449   2.3166159
H   -1.8104618  -2.2602169   1.2770906
O   -1.1743852   1.5352910  -2.9096138
H   -1.2303298   2.1384990  -2.1687619
H   -0.6173791   1.9859753  -3.5440262
O   -3.3420665  -1.9520183  -2.2558962
H   -3.8183361  -2.7022395  -2.6111238
H   -3.7421217  -1.1922812  -2.6785151
O   -1.7410176   3.0740202  -0.5053751
H   -1.6908359   3.9785419  -0.1968733
H   -2.6457262   2.8126010  -0.3350412
O   -4.3128843   1.6746647  -0.2807018
H   -4.4164161   1.4397510  -1.2026281
H   -5.1784346   1.9832484  -0.0134003
O    2.1173296  -0.5439025   0.8977405
H    1.4359477   0.1280579   0.9039893
H    2.9146651  -0.0743729   0.6535081
O   -0.4283976   0.6342647   0.5413258
H   -1.2230727   0.1011139   0.5316798
H   -0.7275514   1.5143821   0.3138360
O   -4.0098036   0.7728191  -3.0800619
H   -3.1131248   1.0877860  -3.1923747
H   -4.4713711   1.0807677  -3.8597890
O   -0.4980402  -1.2963680  -2.2330985
H   -1.3957099  -1.6143420  -2.3276126
H   -0.5663996  -0.3485549  -2.3463623
O   -2.9548209  -0.9300201   0.4669955
H   -3.5097981  -0.1504718   0.4794867
H   -3.1296147  -1.3350095  -0.3822878
O    0.6586488  -2.2011807  -0.2550612
H    1.2849119  -1.5583444   0.1280074
H    0.0076216  -2.4999505   0.4075743
H    0.2179788  -1.8383938  -1.0465037
34
   Energy =    -682.2841754      kJ/mol
O   -2.5500600  -0.5910319  -4.3382691
H   -2.2266332  -1.4830343  -4.2134570
H   -2.0728237  -0.2678141  -5.1022239
O   -4.0785969  -1.8700779   2.8939535
H   -4.6231607  -1.8955317   3.6804989
H   -3.7809471  -0.9622728   2.8378672
O   -3.0328862   0.7160927   2.2145251
H   -3.6299382   1.0792690   1.5607031
H   -2.8251157   1.4550778   2.7860001
O   -2.6596854   0.7260333  -1.7244414
H   -2.5315552   0.3256730  -2.5841771
H   -2.0372449   0.2745601  -1.1547125
O   -5.1590377  -1.7028074  -3.4941344
H   -5.8696583  -1.7223611  -4.1348272
H   -4.4935533  -1.1414668  -3.8914736
O   -1.0998629  -0.6161538   0.4064670
H   -0.1881960  -0.4876928   0.6676425
H   -1.6088273  -0.1873425   1.0941641
O   -4.7669022   1.4849235  -0.0107870
H   -5.1785861   2.3228806  -0.2210140
H   -4.0799850   1.3835254  -0.6693571
O   -2.2855321  -3.1415785  -0.3665684
H   -1.7774910  -2.3498663  -0.1906783
H   -2.3074749  -3.2050497  -1.3212103
O   -2.6916684  -3.4059450  -3.2532791
H   -2.6574973  -4.2905748  -3.6167537
H   -3.6106629  -3.1504034  -3.3307313
O   -5.7568722  -1.2088234  -0.6946379
H   -5.5882547  -1.3075280  -1.6314820
H   -5.5195051  -0.3018114  -0.5027076
O   -4.5023450  -2.8235050   0.6667466
H   -3.6369423  -3.0019746   0.2527268
H   -4.3974366  -2.4889643   1.5773850
H   -5.0358192  -2.2127897   0.1239595
34
   Energy =    -682.2595185      kJ/mol
O   -4.2057508  -0.5639842   1.4503144
H   -3.3264405  -0.8518766   1.6948193
H   -4.2420201  -0.6840136   0.5015632
O    0.2899235   2.5680941   0.1692990
H    1.1948253   2.8574746   0.2844635
H    0.3608328   1.6366008  -0.0384108
O   -1.3653364  -0.7781439   2.1845506
H   -0.9778391  -1.4301227   2.7681778
H   -0.8060634  -0.7891197   1.4080556
O   -1.5717131   3.8343469  -1.6890782
H   -1.4766872   4.7865665  -1.6990370
H   -0.9039352   3.5333306  -1.0731942
O   -2.0110411   1.8170344  -3.7325024
H   -2.1023360   2.1665260  -4.6187146
H   -1.7730447   2.5752305  -3.1992598
O   -1.5564288  -0.7513936  -2.6264893
H   -1.6094132   0.0726482  -3.1102237
H   -1.3709318  -1.4103264  -3.2952566
O   -4.0769903   2.6004129  -0.8346754
H   -4.1139266   1.7532947  -1.2783844
H   -3.2920993   3.0207005  -1.1856111
O    0.1642116  -0.3481099  -0.2880962
H   -0.3743169  -0.5148939  -1.0614147
H    0.9699982  -0.8394248  -0.4467433
O   -1.6223904   2.1716843   2.4145463
H   -0.9780099   2.4536914   1.7656263
H   -1.4243879   1.2471981   2.5627743
O   -4.2215350  -0.2823220  -1.4557152
H   -4.9298178  -0.6345332  -1.9943560
H   -3.4214542  -0.5438595  -1.9110394
O   -3.9452742   1.9278094   1.5453648
H   -4.0284232   2.2792017   0.6388355
H   -4.1427454   0.9726541   1.5748453
H   -3.0651622   2.1196158   1.9205963
34
   Energy =    -682.1882139      kJ/mol
O   -1.4759196  -3.2634955   1.2522779
H   -1.4334264  -2.8093258   0.4109840
H   -0.6324046  -3.7093500   1.3267595
O   -3.4071513   0.0293476   2.4379605
H   -4.1450135   0.3626998   2.9481437
H   -2.9592702   0.8143668   2.1233201
O    1.2618562  -4.3382225   1.3656615
H    1.8056767  -3.7426442   1.8808284
H    1.4379880  -5.2034029   1.7348384
O    2.8475063  -2.1860065   2.5610986
H    3.1099966  -1.7388290   1.7567464
H    3.6435256  -2.2116347   3.0917093
O    0.4712797  -0.4922468   3.1799949
H    0.4770492  -0.0818055   2.3154974
H    1.2508384  -1.0473066   3.1869227
O    3.0708948  -0.9134084  -0.0694927
H    2.7498981  -1.6289558  -0.6179490
H    3.8212742  -0.5623411  -0.5485896
O   -1.7233329   2.0610248   1.4413577
H   -1.6171133   3.0056539   1.3307027
H   -0.9579306   1.6816721   1.0099623
O    0.3988054   0.4010653   0.3731340
H   -0.1050101  -0.2194517  -0.1531547
H    1.3119341   0.2108846   0.1589412
O   -0.9044688  -1.7527238  -1.2039783
H   -0.1254581  -2.2291904  -1.4902878
H   -1.4334959  -1.6604077  -1.9961017
O    1.6543293  -3.1843036  -1.3115203
H    1.5722965  -3.7111532  -0.5168183
H    1.9710656  -3.7978703  -1.9741403
O   -1.7269979  -1.6335282   3.1009292
H   -2.4319252  -0.9837586   2.9190980
H   -1.6858398  -2.3160861   2.4047925
H   -0.8631169  -1.1955369   3.2194991
34
   Energy =    -682.1544498      kJ/mol
O    0.1335998  -1.4021804  -0.4837825
H   -0.3195998  -0.5690147  -0.3561252
H   -0.3937314  -2.0382408  -0.0008744
O    5.2563059   0.5946215   1.0826058
H    4.5322619  -0.0029829   0.8969167
H    5.4248505   0.4834647   2.0180672
O    2.9949300  -0.7526506  -0.0013011
H    3.3037154  -0.8073470  -0.9054643
H    2.1193489  -1.1382948  -0.0233795
O    0.9178167  -1.1142158  -3.2905510
H    0.4639445  -1.6925809  -3.9032052
H    0.5747454  -1.3587341  -2.4312698
O    0.6562228   1.7983965  -2.9553841
H    0.3924761   2.2775923  -3.7406613
H    0.6932700   0.8836122  -3.2340386
O    1.8541976   1.9069217   0.7069325
H    2.2391579   1.0582487   0.4891918
H    0.9390919   1.8312043   0.4373037
O    3.7620235  -0.6879246  -2.8472923
H    2.9162162  -0.9719444  -3.1934051
H    4.4059776  -1.1898752  -3.3465116
O    3.4436789   4.1205355   1.4662985
H    3.0958501   5.0112338   1.4272752
H    2.6722963   3.5587021   1.3944418
O   -0.8186437   1.3657101  -0.4704921
H   -0.5176237   1.6473337  -1.3341624
H   -1.6495695   1.8236737  -0.3452604
O    3.6080120   2.1407330  -2.1835470
H    3.7704325   1.2468147  -2.4841813
H    2.6586511   2.2451275  -2.2441022
O    4.7802382   2.7145793  -0.0961987
H    4.3106489   2.5077906  -0.9262047
H    4.2655094   3.3308647   0.4582670
H    5.0079247   1.9022428   0.3941622
34
   Energy =    -682.0365421      kJ/mol
O    0.7206344   0.2358500   1.8422806
H    0.6376337   0.3362592   0.8941877
H    1.4239335  -0.4033231   1.9548831
O   -3.6254532   2.9780052   0.4992368
H   -4.1551622   3.7723815   0.5642445
H   -2.7565182   3.2894365   0.2466232
O   -0.7820826   3.5927252   0.0533355
H   -0.3992019   3.5016807   0.9256683
H   -0.4326958   4.4203628  -0.2765070
O   -4.1387170  -1.9797550   3.1312935
H   -4.5059759  -2.0364201   4.0132012
H   -4.8801719  -1.7342465   2.5782822
O   -6.0632021  -1.0346122   1.2815619
H   -6.8194446  -1.4783319   0.8980761
H   -5.6860405  -0.5350122   0.5576833
O    0.0029070   0.9131859  -0.9063476
H    0.5087115   0.9189685  -1.7187389
H   -0.2105102   1.8329619  -0.7504102
O   -2.1377081  -0.8473337  -0.0823856
H   -1.4473383  -0.3001986  -0.4563963
H   -2.9505644  -0.4713233  -0.4196273
O   -4.6264532   0.5398315  -0.7496512
H   -5.0091934   0.7205232  -1.6079703
H   -4.3840521   1.4008042  -0.4093293
O   -2.5155216   1.6856669   2.9551872
H   -1.6769256   2.1437183   3.0080734
H   -2.9849517   2.1262280   2.2470964
O    0.1516650   2.9136561   2.7292749
H    0.5151849   2.0437287   2.5651688
H    0.6987037   3.2742602   3.4268167
O   -2.1680875  -0.7070565   2.3945546
H   -2.0849591  -0.8013408   1.4268844
H   -2.2290369   0.2312583   2.6553920
H   -2.9241806  -1.2200693   2.7370844
34
   Energy =    -681.9706502      kJ/mol
O   -1.8043836   0.2412054  -2.8190590
H   -2.5018282  -0.3957997  -2.9728341
H   -1.1807705   0.0897909  -3.5290108
O   -6.8842455  -0.9412383   1.8814180
H   -7.4880145  -0.6322985   2.5565998
H   -6.9159877  -0.2656972   1.2043006
O   -3.0549146   1.0005705   1.8081740
H   -3.4043207   1.7592680   1.3411142
H   -2.3273331   0.6988080   1.2646525
O   -3.4596935   2.6902525  -2.6222891
H   -3.1239760   3.3825018  -3.1914428
H   -2.8167111   1.9854233  -2.6973941
O   -5.7612096   0.8858012  -3.1166385
H   -6.4569888   1.1977870  -3.6949182
H   -5.1190981   1.5953773  -3.1098587
O   -1.1835419  -0.3285469  -0.0005929
H   -1.1932824  -0.0687057  -0.9215918
H   -0.2632189  -0.5121893   0.1868433
O   -4.2110413   3.1019632   0.1864308
H   -4.3821528   4.0126854   0.4255062
H   -3.9101212   3.1449261  -0.7210121
O   -3.4695107  -2.2071385  -0.1700701
H   -3.8267063  -2.0415611  -1.0423354
H   -2.6230494  -1.7606484  -0.1690529
O   -4.1498456  -1.5174090  -2.9561934
H   -4.4295313  -2.2228418  -3.5392816
H   -4.8082380  -0.8331153  -3.0749909
O   -5.9800777   0.7691669  -0.1409739
H   -6.0502138   0.7272610  -1.0944812
H   -5.5043572   1.5820122   0.0288021
O   -4.3948668  -1.1012632   1.8644365
H   -3.9479077  -0.2349412   1.9080170
H   -5.3649145  -1.0019425   1.9008837
H   -4.1193091  -1.6029964   1.0741724
34
   Energy =    -681.8318196      kJ/mol
O   -0.2367260   0.0178369   2.6907938
H   -0.4941682   0.9343643   2.5930583
H   -1.0582873  -0.4460231   2.8511755
O    2.9185922   2.6609382   4.0623245
H    2.5294605   1.8630860   4.4198990
H    2.2096685   3.3034663   4.0832067
O    1.9967108  -0.0418929   4.6115274
H    1.1889168  -0.1172256   4.1039399
H    1.8096646  -0.5024235   5.4293149
O   -0.9848205   2.8736100   2.4195689
H   -0.4517463   3.4830883   2.9296859
H   -1.8877320   3.1116108   2.6292298
O    2.4657479   1.7821722  -0.1340545
H    1.6980215   2.3475320  -0.2166123
H    2.1060393   0.8978695  -0.0671991
O    0.8491747   4.7178368   3.7257039
H    1.4293022   4.9581363   3.0035131
H    0.8015587   5.5055537   4.2670781
O    1.6342367  -0.9078113   0.6191267
H    1.3182255  -1.6504068   0.1047920
H    0.9257382  -0.7246612   1.2358415
O    2.5925523   4.7433024   1.4248701
H    3.1704021   5.3780878   1.0017999
H    1.9357824   4.5368812   0.7601184
O    0.3321715   3.7001717  -0.1059169
H   -0.2548712   3.4631948   0.6117697
H   -0.2487919   4.0260732  -0.7930275
O    3.9903584  -0.5346147   2.4221264
H    3.3729877  -0.8890817   1.7825502
H    3.5186282  -0.5673254   3.2541432
O    3.9032824   1.9237009   1.8994168
H    3.5170650   2.3772338   2.6722878
H    4.0613018   0.9788761   2.0852167
H    3.3480390   2.0408732   1.1055900
34
   Energy =    -681.6911200      kJ/mol
O   -3.8033237  -1.3514229   0.2520818
H   -4.6267149  -1.8296326   0.1561982
H   -3.2339863  -1.9492547   0.7361306
O    1.8861947  -0.6359304  -0.4159902
H    2.1896191  -0.4479826   0.4719628
H    1.8410303   0.2207573  -0.8401336
O    2.5404525   0.2469662   2.3003578
H    3.2470044   0.0616312   2.9186511
H    2.6041979   1.1880640   2.1387324
O   -0.7605432   2.7722196   1.7475825
H    0.1737566   2.9793695   1.7426758
H   -1.1252930   3.3266871   2.4370566
O   -1.9364944  -0.1886822  -1.5801401
H   -1.8155574   0.7452182  -1.4096829
H   -2.7046088  -0.4292412  -1.0624696
O    2.1483899   2.9636973   1.2789716
H    2.7190707   3.7285884   1.3505001
H    2.0863279   2.7981593   0.3384416
O   -0.3505782  -0.2007518   2.1693458
H    0.5847083  -0.0913084   2.3399699
H   -0.6814915   0.6913743   2.0670781
O    1.5811012   2.0882174  -1.4677807
H    0.6425333   2.2684967  -1.5171880
H    1.9135783   2.3087863  -2.3376425
O   -1.2795929   2.5934298  -1.1049435
H   -1.2494209   2.7493620  -0.1612136
H   -1.8269014   3.2999610  -1.4471690
O   -1.3744666  -2.6827770   1.4527874
H   -1.0826157  -1.9311724   1.9683113
H   -1.1385339  -3.4434453   1.9834198
O   -0.2938184  -1.7765127  -0.6489074
H    0.5700253  -1.3436405  -0.5125939
H   -0.6281536  -2.1693231   0.1794075
H   -0.9427830  -1.1588416  -1.0355763
34
   Energy =    -681.5846953      kJ/mol
O    1.0484604   1.2821479   1.4626895
H    0.8753839   0.5343744   0.8910859
H    1.3505430   1.9710892   0.8711176
O   -1.3983676  -2.4569706   3.9089149
H   -1.5593579  -1.9899214   4.7285480
H   -2.2041728  -2.3423261   3.4055404
O   -3.8966536  -1.7985126   2.4954299
H   -4.0568005  -1.0119961   3.0165785
H   -4.7140337  -2.2931628   2.5507669
O   -1.2077374   1.3713424   3.4190164
H   -0.6801237   1.3062152   4.2147761
H   -0.5668561   1.4265035   2.7104406
O    2.0059598  -0.1987693   3.8106217
H    1.9093913   0.4804916   3.1434407
H    1.5503195   0.1507904   4.5761615
O   -3.8142974   0.5404743   4.2386500
H   -3.0125184   0.9208850   3.8804748
H   -4.4211989   1.2776004   4.3032011
O   -2.4157315  -1.2469031   0.0444447
H   -3.0164152  -1.1413714  -0.6930466
H   -2.9850987  -1.4147917   0.7951015
O   -2.1238146  -0.8077668   6.2558851
H   -2.8064265  -0.3266496   5.7885326
H   -2.5568339  -1.1318384   7.0453933
O    0.2922357   0.7913756   5.9159412
H    0.5374707   1.3090749   6.6825561
H   -0.4413241   0.2540629   6.2143310
O    0.3470118  -1.3937072   0.4013153
H    0.7423102  -1.9097563  -0.3010263
H   -0.5872255  -1.3829685   0.1941036
O    0.7273294  -2.0530822   2.7758218
H   -0.1162935  -2.2206309   3.2367052
H    0.5826786  -1.8620065   1.8299085
H    1.2319974  -1.3388288   3.2086473
34
   Energy =    -681.4722126      kJ/mol
O    2.0579209  -3.0515413  -3.2000690
H    2.8719547  -3.0530370  -3.7032569
H    1.7429458  -3.9537747  -3.2512230
O   -2.2405636  -2.4772458  -1.8507402
H   -2.2010941  -3.4055942  -2.0797879
H   -1.6927811  -2.0453059  -2.5058841
O   -1.9664831  -5.3719658  -2.2537650
H   -2.7072930  -5.9631691  -2.3861681
H   -1.8275342  -5.3702590  -1.3069062
O   -1.7290487  -2.7041901   2.2095999
H   -2.6056119  -2.4690023   1.9059967
H   -1.6537375  -2.2894272   3.0687572
O   -1.1478240  -4.9670990   0.4329227
H   -1.3253874  -4.5202534   1.2603594
H   -0.2533910  -5.2948397   0.5247208
O    0.9060351  -5.7408665  -2.8917474
H   -0.0414832  -5.6533371  -2.7897722
H    1.0140076  -6.4362055  -3.5403589
O    1.5897970  -2.8591984  -0.2854077
H    1.8551034  -2.7823060  -1.2016780
H    1.6768743  -3.7915974  -0.0881748
O    1.6063243  -5.7721073  -0.0144738
H    1.5010163  -5.9698277  -0.9448866
H    2.2168449  -6.4366535   0.3041079
O   -3.8770725  -2.0217536   0.5114265
H   -3.5697838  -2.1151698  -0.3900714
H   -4.7205743  -1.5767008   0.4321552
O   -0.1526787  -1.1729407  -3.2322917
H   -0.0275063  -0.4093556  -3.7954265
H    0.6330767  -1.7021194  -3.3679737
O   -0.6675987  -1.9248146   0.0437763
H   -1.2628843  -2.1471872  -0.6967445
H   -1.0488174  -2.1980944   0.8994492
H    0.2200627  -2.3082336  -0.0874971
34
   Energy =    -681.4640577      kJ/mol
O   -1.6932693  -0.2883875  -2.7123704
H   -2.5542536  -0.5174715  -3.0617668
H   -1.0741926  -0.6328058  -3.3557765
O   -2.2618766  -3.9268144   1.0581409
H   -1.6950284  -4.3073419   1.7287624
H   -1.7666756  -3.1804541   0.7211340
O   -4.3336131  -0.3289779   2.1931903
H   -3.5675411   0.2185154   2.0222046
H   -5.0295019   0.0607210   1.6643001
O   -5.0731124   1.8919056  -1.9386042
H   -5.4337290   2.6873777  -2.3297962
H   -4.1710893   2.1218046  -1.7164511
O   -4.5167926  -0.6653951  -3.3262223
H   -4.9460601  -0.7850448  -4.1731371
H   -4.8111520   0.1949257  -3.0278067
O   -2.0150434   1.2214452   1.4296136
H   -2.0212467   1.7345196   0.6217972
H   -1.4066597   1.6860887   2.0039193
O   -6.3691536   0.4256332   0.2257789
H   -6.0500843   1.0344460  -0.4400987
H   -7.2511099   0.7354297   0.4307922
O   -1.7842632  -1.3691033   0.0292920
H   -1.7451887  -0.5537704   0.5288485
H   -1.7066372  -1.0944065  -0.8841450
O   -2.1924993   2.2329940  -1.3382612
H   -1.6642739   2.9621634  -1.6625159
H   -1.8969022   1.4781808  -1.8469169
O   -5.5309873  -2.1634569  -0.8867646
H   -5.9686824  -1.3596873  -0.6070709
H   -5.0964868  -1.9270606  -1.7060187
O   -4.3938144  -2.6467832   1.2747686
H   -4.8020805  -2.5625664   0.3924920
H   -3.5454980  -3.1267873   1.2284978
H   -4.2852344  -1.7751612   1.6998227
34
   Energy =    -681.3839265      kJ/mol
O   -1.8314784   2.3165496  -2.5885857
H   -1.0207459   2.6040654  -2.1691829
H   -1.5819532   1.5356762  -3.0823723
O   -5.0529670   0.5480516  -0.3692469
H   -4.4948946  -0.1991343  -0.5840018
H   -5.8421523   0.4164279  -0.8943308
O   -0.5851250   0.0626988  -4.0409895
H   -0.7709058  -0.8189795  -3.7185299
H   -0.7130895   0.0035575  -4.9875509
O   -0.8815030  -2.4400536  -2.6214519
H   -1.0029374  -3.3597392  -2.8565758
H   -0.1537020  -2.4456783  -2.0000620
O   -2.6602859  -0.8436563  -0.8370940
H   -2.2299899  -1.4013865  -1.4848853
H   -2.1298889  -0.9414961  -0.0465513
O    1.2238558  -1.7824378  -0.6405662
H    1.5173540  -1.0071534  -1.1187339
H    2.0280652  -2.2645285  -0.4490278
O   -1.3698336   1.8239772   1.1506766
H   -1.1411289   0.9139229   1.3386837
H   -0.6316271   2.1559948   0.6401212
O   -0.7393170  -0.9897117   1.3964005
H   -0.7352602  -1.5225791   2.1913138
H   -0.0020010  -1.3194784   0.8831069
O    0.5240254   2.7938667  -0.8535860
H    1.0650006   3.5779739  -0.7620822
H    1.1010245   2.1514863  -1.2662248
O    1.7598380   0.5810273  -2.3491545
H    1.0841652   0.4357364  -3.0111273
H    2.5685347   0.6831211  -2.8505903
O   -3.1966084   2.2095957  -0.5014909
H   -2.5571375   2.0342952   0.2144228
H   -2.7572297   2.2283740  -1.3725703
H   -3.9294231   1.5654040  -0.4878761
34
   Energy =    -681.3625117      kJ/mol
O   -0.9807651   0.2146705   0.7234161
H   -1.5695226  -0.4030882   0.2902995
H   -1.3894707   1.0695280   0.5891422
O   -0.0103082  -4.2172520   1.2446650
H   -0.8551038  -4.0072362   1.6422388
H   -0.1635573  -4.1428444   0.3029487
O   -0.4928802  -3.5625780  -1.5852021
H   -1.2450107  -3.0158418  -1.3588604
H   -0.8105088  -4.1274105  -2.2894233
O    3.3209174  -0.4223415  -1.5577955
H    3.2170123   0.1170498  -2.3414485
H    4.2593419  -0.3966462  -1.3719179
O    1.7894030  -0.4717637   0.9239078
H    2.2540525  -0.3745936   0.0929384
H    0.8993176  -0.1740122   0.7369763
O   -2.6476445  -1.9780721  -0.3337640
H   -2.7768517  -2.4089920   0.5109044
H   -3.5306249  -1.8767945  -0.6886439
O    2.3494305  -3.1710792  -1.1570448
H    1.4296750  -3.2450303  -1.4108799
H    2.6081406  -2.2961826  -1.4459676
O   -2.5819981  -3.2279476   2.2944511
H   -2.0695356  -2.5975748   2.8002807
H   -3.1516133  -3.6463858   2.9396637
O   -0.6557072  -1.3060315   3.2173414
H   -0.4508505  -0.8015148   4.0043279
H   -0.7342965  -0.6494795   2.5255217
O    3.9582720  -3.8492414   1.0750849
H    3.6121785  -3.8602744   0.1829253
H    4.2345066  -4.7512485   1.2361095
O    1.8654068  -2.7450843   1.9173687
H    2.6848459  -3.1965241   1.6400470
H    1.8097932  -1.8473270   1.5390505
H    1.0762921  -3.2736399   1.6935105
34
   Energy =    -681.2179122      kJ/mol
O    3.6085803  -0.3596431  -1.0797244
H    3.6339474  -0.0789563  -0.1651629
H    4.0146770  -1.2262001  -1.0757675
O   -1.3534934   5.4413111   0.6159812
H   -2.2234445   5.2863033   0.9834168
H   -0.7579194   4.9833906   1.2088147
O    0.8539167   3.8460884   1.3593587
H    0.6934178   2.9026770   1.3675074
H    1.8055665   3.9267273   1.2984388
O    3.3702843   0.8097874   1.5945749
H    3.8019531   0.5276938   2.4007612
H    3.6128041   1.7309705   1.5026120
O    4.1447711   3.9475393  -1.8529485
H    4.9939330   4.0592927  -2.2798987
H    3.7643341   3.1770352  -2.2741877
O    0.5169658   0.9412109   1.0111515
H   -0.0382267   0.2657086   1.4001363
H    1.4052373   0.7031110   1.2759787
O    3.8149671   3.6501847   1.0497313
H    4.3790438   4.2781048   1.5007137
H    4.0055190   3.7808201   0.1210357
O    0.2729446   2.2062024  -1.5744243
H    0.3296726   1.7180925  -0.7532167
H    1.0649737   1.9625944  -2.0531687
O    2.7976896   1.6141187  -2.9296112
H    3.1165837   0.8686766  -2.4212080
H    2.7612623   1.2920396  -3.8300496
O    1.9907239   5.8179250  -1.5021048
H    2.7586795   5.2886467  -1.7164875
H    2.1375958   6.6478780  -1.9553794
O   -0.1697477   4.6220439  -1.4247995
H   -0.0110677   3.6594745  -1.4463957
H   -0.6731177   4.8806195  -0.6298512
H    0.6662101   5.1207707  -1.4928569
34
   Energy =    -681.0859103      kJ/mol
O    0.3321717   3.1829603  -1.6029785
H    0.2726309   4.1378701  -1.6242716
H    1.2717525   3.0017125  -1.5892562
O   -0.7333854  -2.7706342   0.0051249
H   -0.9598092  -2.4896227  -0.8812249
H   -1.5435067  -3.1431278   0.3526927
O   -0.5823035  -1.1872280  -2.3198224
H    0.2185783  -1.4348885  -2.7814542
H   -0.8213735  -0.3389940  -2.6929121
O    1.2377547   0.4806660  -5.4047155
H    0.9479210   0.4119919  -6.3141833
H    0.4825334   0.8392460  -4.9389769
O    3.5490207   1.9537045  -4.3660056
H    2.8368947   1.5218863  -4.8374510
H    4.1825257   2.1823007  -5.0459074
O   -0.8895072   1.4648461  -3.6453979
H   -1.7540366   1.8047211  -3.8754524
H   -0.5422730   2.0982912  -3.0176822
O    2.0442052  -1.6400984  -3.5710217
H    1.9120310  -1.0537384  -4.3157116
H    2.4611528  -2.4149949  -3.9472415
O   -0.9037183   1.3301001   0.2224136
H   -1.3201664   1.7780442   0.9584628
H   -0.5241570   2.0342471  -0.3029068
O    3.1177036   2.3803178  -1.6087912
H    3.8708186   2.7750390  -1.1696281
H    3.3786678   2.3239392  -2.5277963
O    2.4901442  -0.4101635  -0.9987049
H    2.4311552  -0.8312125  -1.8560784
H    2.7619976   0.4871228  -1.1906015
O    0.5373771  -0.6686061   0.4724879
H    0.0302807  -1.4845109   0.3012040
H    1.3057282  -0.5967787  -0.1247248
H   -0.0321291   0.1216069   0.4140795
34
   Energy =    -680.9855619      kJ/mol
O    4.3954540   2.8815502  -2.7728066
H    3.4739869   2.6239521  -2.7926295
H    4.6655930   2.8760584  -3.6908731
O    2.5114663  -0.6996924   2.1898421
H    1.6404457  -0.3109027   2.1122724
H    2.5988957  -0.9080914   3.1197761
O    3.9911723   1.5386602   0.9432267
H    3.6223719   0.7887985   1.4096438
H    3.2596179   2.1492904   0.8548506
O    2.6689416  -2.4015951  -0.1803371
H    2.7937247  -3.3309750   0.0107997
H    2.7187531  -1.9725416   0.6736436
O    0.4953839  -0.7529641  -1.2078440
H    1.1522741  -1.4031185  -0.9595583
H   -0.1070850  -1.2275636  -1.7802405
O    4.4742697  -1.1102124  -2.0704005
H    3.9475389  -0.9175322  -2.8458231
H    3.8863947  -1.6023371  -1.4976288
O    2.9542927   0.0252411  -4.2438635
H    2.4239136   0.6378972  -3.7347448
H    2.4970561  -0.0489797  -5.0812865
O    0.0440179   0.6608168   1.3232551
H    0.0097504   0.1843781   0.4939885
H   -0.8437493   0.5946768   1.6744619
O    1.5310573   3.0699741   0.5128720
H    1.2608106   3.9409833   0.8029771
H    0.8863224   2.4778545   0.8996052
O    1.8149703   1.7042643  -2.0982983
H    1.6870484   2.2930349  -1.3547685
H    1.3890645   0.8889211  -1.8343457
O    5.1378923   1.1004351  -1.1871791
H    4.9178498   1.7955641  -1.8356871
H    4.7141045   1.2727339  -0.3252611
H    4.9070173   0.2145561  -1.5249672
34
   Energy =    -680.9615512      kJ/mol
O   -0.4439909  -6.0258806  -0.8841225
H   -0.8215221  -5.9274736  -0.0102589
H   -0.0298815  -6.8885385  -0.8704820
O    0.6699624  -0.2859046   1.9424914
H    1.3489912  -0.1028828   2.5915478
H    1.0179116   0.0695935   1.1249318
O    1.4595229   0.4244705  -0.6719194
H    1.7277718   1.2255472  -1.1215526
H    1.2982662  -0.2030893  -1.3762036
O   -2.7054486  -4.9178933  -2.3995031
H   -2.9598918  -5.5037098  -3.1121945
H   -1.9459360  -5.3418434  -2.0004314
O   -4.1256451  -4.3846274   0.1360699
H   -3.8724473  -4.6574397  -0.7455851
H   -5.0644772  -4.5644052   0.1821721
O    0.8412573  -1.7314898  -2.5753530
H    1.2452949  -1.7851890  -3.4412175
H   -0.0982460  -1.7984552  -2.7447650
O   -2.0486186  -2.0772712  -2.6917784
H   -2.3019316  -2.9992632  -2.7319597
H   -2.6315982  -1.6413140  -3.3130089
O    1.0768558  -3.5660503  -0.3189516
H    0.6838896  -4.3946819  -0.5924446
H    1.0995423  -3.0369781  -1.1160834
O   -1.7316576  -5.2139653   1.5568230
H   -1.8553272  -5.6109685   2.4187659
H   -2.6179068  -5.0159147   1.2548468
O   -2.4957477  -1.9426707   0.2673488
H   -2.3624388  -1.8102489  -0.6710245
H   -3.1262986  -2.6605819   0.3208305
O   -0.3441993  -2.4592399   1.3849024
H    0.2202232  -2.9539006   0.7612649
H    0.0796018  -1.6248916   1.6613822
H   -1.2309062  -2.2993180   1.0102539
34
   Energy =    -680.8315581      kJ/mol
O    0.1082879   4.9137118   1.3322664
H    0.1873652   4.9445482   2.2854963
H    0.9365006   4.5373468   1.0351734
O   -1.2887816   1.1126951   2.0105833
H   -0.6540093   1.1941312   2.7221193
H   -0.8805651   0.5056049   1.3936133
O    0.5986558   1.8015303   4.1426754
H    1.4544020   1.8005298   3.7142495
H    0.6905077   1.1780087   4.8628387
O    2.4094135   3.4577009   0.2124288
H    1.7297209   3.0172734  -0.2973680
H    2.9924293   3.8384791  -0.4440404
O    0.0736437   2.2313928  -0.9417255
H   -0.2390304   2.3204026  -1.8418162
H    0.0432907   1.2905130  -0.7694606
O    3.0446087   1.9114923   2.5856177
H    2.9140461   2.4406082   1.7989532
H    3.9208826   2.1468086   2.8899556
O   -0.4354931   4.5252776   4.2031514
H   -0.0963044   3.6386972   4.3247139
H   -0.1388853   5.0035330   4.9771971
O    2.1443114  -0.7905701   1.8664748
H    2.5881437   0.0334146   2.0662582
H    2.8180117  -1.4601153   1.9834724
O    0.0291514  -0.4957821  -0.0226731
H    0.7973781  -0.7386474   0.4937527
H   -0.2957399  -1.3248522  -0.3733005
O   -3.1510509   4.2621958   3.1375303
H   -2.4127206   4.5105318   3.6934519
H   -3.7580712   4.9992316   3.2019963
O   -1.8578921   3.3719452   1.2030439
H   -1.0615982   3.9284833   1.1115724
H   -1.6225332   2.4469634   1.4060230
H   -2.4704435   3.7363315   1.8695189
34
   Energy =    -680.7506692      kJ/mol
O    4.1214748  -4.2888476  -0.1544483
H    4.5840931  -4.8746135   0.4444789
H    4.2683257  -3.4140759   0.2048018
O    2.1359621   1.5312095  -1.5163897
H    3.0401190   1.2401113  -1.6330663
H    2.2100326   2.4578027  -1.2888158
O    2.4209143  -1.9038215  -2.4179325
H    1.8806561  -1.4813314  -3.0853713
H    2.6415671  -2.7563340  -2.7926137
O   -1.0094112  -1.7272373  -2.4021716
H   -1.9447836  -1.5423056  -2.4842080
H   -0.5821227  -1.0205290  -2.8857409
O    0.7045564   0.1527847  -3.6768219
H    0.6315663   0.6760945  -4.4747383
H    1.1128665   0.7404409  -3.0413738
O    4.5871424  -0.1023008  -1.7646097
H    5.3000854  -0.0800982  -2.4026306
H    3.9778106  -0.7550631  -2.1088006
O    1.2425515  -4.5591397  -0.5438895
H    2.1811822  -4.5065377  -0.3648458
H    1.1857172  -4.9719244  -1.4054172
O    3.3855040  -4.5742404  -2.9793829
H    3.8828572  -4.5835863  -2.1618234
H    3.9166801  -5.0863420  -3.5888542
O    1.6180515  -0.5758570   0.5343456
H    1.7279873   0.1378270  -0.0936835
H    2.5074821  -0.8869354   0.7016617
O    4.4264129  -1.5217557   0.7999820
H    4.6973376  -1.0191066   0.0320008
H    5.0025119  -1.2174706   1.5009612
O    0.1320606  -2.3618016  -0.3050019
H   -0.3314542  -2.0902868  -1.1196303
H    0.5909416  -3.2144802  -0.4256379
H    0.7468426  -1.6685206   0.0009230
34
   Energy =    -680.6886449      kJ/mol
O    3.0215847  -1.2494757  -1.9586614
H    3.1119102  -2.1975197  -1.8642942
H    3.0739777  -0.9135610  -1.0640847
O    1.9503430   5.8392174  -2.2746890
H    2.5043100   5.3465575  -1.6694964
H    2.5023839   6.5632100  -2.5695394
O   -0.1850375   2.2490915  -1.9123386
H    0.0237516   1.4206517  -2.3435530
H    0.1486202   2.1461870  -1.0213085
O    3.3773096   0.0924895   0.6589836
H    4.1031067   0.6532439   0.3858092
H    3.6977537  -0.3478384   1.4459259
O    5.3354708   1.8464234  -0.6075101
H    6.2107778   2.1796364  -0.4108938
H    5.4098342   1.4835830  -1.4899319
O    0.8834428   0.0174790  -3.4845042
H    0.3532161  -0.5968147  -3.9918050
H    1.4868682  -0.5376430  -2.9909774
O    1.0988820   1.9688723   0.6614051
H    0.7131583   2.1561402   1.5169747
H    1.7364376   1.2759746   0.8324806
O    2.6548338   2.1707928  -4.4211384
H    2.1076685   1.3971057  -4.2874612
H    3.5080817   1.9254760  -4.0638726
O    4.9690524   0.5960260  -3.2084031
H    5.6091626   0.1895525  -3.7922605
H    4.4253247  -0.1309825  -2.9056325
O    2.9689970   3.5705298  -0.9752423
H    2.3632093   3.1429865  -0.3701975
H    3.7941226   3.0993895  -0.8610241
O    1.0625176   3.8028608  -3.4119165
H    0.5369608   3.2817321  -2.7759916
H    1.4431150   4.5966290  -2.9908898
H    1.7546931   3.2573795  -3.8308780
34
   Energy =    -680.6360386      kJ/mol
O    1.7318961   0.6883917   4.5266345
H    1.4387894   0.7616640   3.6185757
H    2.1532075   1.5276752   4.7108933
O    1.1597989  -3.9317639   0.5274722
H    0.2539324  -3.7845110   0.2562274
H    1.3165498  -4.8583087   0.3463775
O   -1.6694625  -1.0772312   1.9699036
H   -2.3140835  -0.3843557   2.1121661
H   -1.7217287  -1.6185023   2.7573965
O    4.4667487  -1.1601507   2.1822514
H    4.0411418  -1.3217732   1.3404746
H    5.3497046  -1.5136684   2.0761130
O    2.7455181  -1.5866031  -0.0609184
H    2.2812653  -2.4220896  -0.0131387
H    2.8557732  -1.4269972  -0.9980529
O   -1.5801575  -3.1819841  -0.0549278
H   -2.0444689  -2.9905388  -0.8695535
H   -1.7054934  -2.3996743   0.4818529
O   -1.5659466  -3.1003509   4.0537441
H   -1.8700748  -3.8607790   3.5586619
H   -1.9059462  -3.2382670   4.9376167
O    1.1039975  -0.0660923   1.8803875
H    0.2176502  -0.4242962   1.8364597
H    1.5684541  -0.4864622   1.1569095
O    1.2781609  -3.2357988   3.3843560
H    0.3650617  -3.2136831   3.6700342
H    1.2353030  -3.4980353   2.4649831
O   -2.0325278  -5.1291730   2.1014639
H   -2.6394675  -5.8566375   1.9662943
H   -2.0767657  -4.6260105   1.2886160
O    2.8694755  -1.4901015   4.0321505
H    3.5370441  -1.3909143   3.3273813
H    2.4505207  -0.6352744   4.2464709
H    2.2027073  -2.1625684   3.7967912
34
   Energy =    -680.5426128      kJ/mol
O   -1.2546919  -2.1581041  -0.9199400
H   -2.2025210  -2.2371013  -0.8139647
H   -0.9701733  -3.0310750  -1.1897959
O   -3.2985337   2.5601138   3.7747476
H   -2.6886707   2.7568571   4.4855292
H   -2.7474217   2.5060425   2.9942329
O   -2.3789383   1.6168795   1.2999883
H   -2.4707082   1.8815868   0.3849147
H   -1.7011036   0.9414329   1.2872138
O   -0.7769953   0.3669349  -2.3353107
H   -0.8682454  -0.5211175  -1.9905097
H   -0.1186870   0.2894972  -3.0255896
O   -5.1208140   0.5251835  -1.2975063
H   -4.3780032   1.1056633  -1.4622079
H   -5.6419300   0.5695953  -2.0989531
O   -0.5793705  -0.6621347   1.4918750
H   -0.5741599  -1.1783740   0.6860704
H    0.3179439  -0.7202014   1.8194516
O   -2.7933614   2.2001156  -1.5577117
H   -2.0778556   1.6823078  -1.9261921
H   -2.6597113   3.0792858  -1.9113339
O   -3.2475538  -1.4560791   2.4254681
H   -3.5859188  -1.7345385   1.5746915
H   -2.3271823  -1.2511283   2.2618750
O   -4.1266718  -2.0606929  -0.3178257
H   -4.5053180  -1.2550182  -0.6690615
H   -4.8034154  -2.7232591  -0.4552139
O   -6.1494776   1.0357267   1.3506136
H   -6.7411934   1.7878699   1.3526765
H   -5.8515254   0.9677383   0.4437215
O   -4.5770470   0.5024336   3.1690522
H   -5.2122561   0.7517184   2.4715193
H   -4.0172034  -0.2456758   2.8878175
H   -4.0358801   1.2660609   3.4450909
34
   Energy =    -680.5164145      kJ/mol
O   -1.8444022   1.4132071   1.6155701
H   -0.9287220   1.6811895   1.5409613
H   -1.8211089   0.4589256   1.5473389
O   -5.5290309   1.9633517  -0.3495515
H   -6.2493513   2.0086366   0.2788903
H   -5.3356391   1.0291734  -0.4254578
O    0.8836485   2.3382473   1.0839606
H    0.8516384   2.7540217   0.2225906
H    1.2565251   3.0063528   1.6588078
O    0.9259013   2.6045403  -1.8966697
H    1.4123785   1.7846318  -1.8133549
H    1.4343212   3.1224966  -2.5204338
O   -1.9246380   2.1188879  -2.2903934
H   -0.9863884   2.3005752  -2.2401082
H   -1.9772215   1.2096860  -2.5843969
O   -0.1016542  -1.9264024  -1.1309156
H    0.3181110  -2.7651319  -1.3211291
H    0.6257966  -1.3229958  -0.9806925
O   -3.9267543  -0.3396009  -0.6388902
H   -3.3955893  -0.7822755   0.0227397
H   -3.4775966  -0.5173993  -1.4650236
O   -2.0805552  -0.7012215  -2.9265314
H   -2.2282409  -1.1740548  -3.7453530
H   -1.3995766  -1.2033589  -2.4793432
O   -1.8655601  -1.4446900   1.1808522
H   -1.9449983  -2.1813443   1.7865595
H   -1.2553786  -1.7507073   0.5101189
O    1.9610592   0.0790209  -0.5826258
H    1.7283820   0.6424551   0.1551102
H    2.8739487  -0.1598185  -0.4231270
O   -3.1119402   2.5749144  -0.1728365
H   -4.0572323   2.3345524  -0.2017252
H   -2.6508203   2.1134552   0.5528421
H   -2.6776476   2.4092993  -1.0308268
34
   Energy =    -680.4286463      kJ/mol
O    1.0627423   1.7247307   0.7687705
H    1.8520787   2.2479146   0.9068935
H    1.1533269   1.3847205  -0.1211951
O   -4.6947052  -1.0400731   2.8812227
H   -5.5268669  -0.6869116   3.1952849
H   -4.0346414  -0.4360403   3.2207982
O   -2.3231358   0.4872622   2.8654441
H   -2.1725899   1.3303467   2.4383662
H   -1.4622528   0.0695516   2.8812444
O    1.1490144   0.5470058  -1.9113449
H    1.9424761   0.5605659  -2.4462149
H    0.8750313  -0.3699368  -1.9123134
O   -1.7183170   0.6546270  -2.8838771
H   -1.9673766   1.0397096  -3.7238365
H   -0.8128838   0.9345985  -2.7509942
O    0.3691370  -0.6591136   2.3607977
H    1.0271154  -0.9255733   3.0026037
H    0.7527431   0.1024761   1.9264260
O   -1.6448975   2.7972137   1.1502632
H   -0.7143323   2.6110580   1.0267892
H   -1.6768398   3.7304822   1.3596451
O   -1.4203566  -2.2047558   0.6987772
H   -1.0396603  -2.1960401  -0.1792009
H   -0.7716925  -1.7619787   1.2456178
O   -0.4925504  -1.9593162  -2.0702734
H   -0.5195558  -2.7398951  -2.6232820
H   -1.1132185  -1.3554512  -2.4776668
O   -3.3161364   1.0808592  -0.4762653
H   -2.8074048   1.7095724   0.0353627
H   -2.8380860   1.0008095  -1.3014388
O   -3.6432923  -1.1142551   0.6153130
H   -4.0783091  -1.0536867   1.4866783
H   -3.5488214  -0.2342944   0.2043019
H   -2.7827245  -1.5697514   0.6795921
34
   Energy =    -680.3621596      kJ/mol
O   -1.8249189  -1.7466110   2.9567578
H   -1.5612854  -2.4340333   2.3453665
H   -2.5648922  -2.1213617   3.4340970
O    3.0828240  -0.3894776   0.7136014
H    3.9120283   0.0312647   0.4872223
H    2.9216058  -1.0025216  -0.0033624
O   -0.6109064  -1.7565906  -1.3250754
H   -1.0143350  -1.0492559  -0.8223089
H   -1.1629120  -1.8433890  -2.1019970
O    0.3038487   1.2679456   4.6591152
H    0.5545548   1.4806801   3.7603707
H    0.8918617   1.7922864   5.2024004
O    0.7681255   0.8342612   1.9270956
H    1.5103246   0.5252551   1.4079549
H    0.0082167   0.7033702   1.3603000
O    2.1995102  -2.4824876  -1.1295182
H    1.2919914  -2.2276417  -1.2947893
H    2.5582227  -2.6676128  -1.9972194
O   -0.8525758  -3.5456320   1.0381932
H   -0.8168971  -3.0801840   0.2027673
H    0.0201499  -3.9253120   1.1384142
O   -1.7751271   0.1542399   0.5820630
H   -2.4537912   0.8251872   0.5106767
H   -1.9883272  -0.3175491   1.3869307
O    2.2525817  -2.0268147   3.0098065
H    2.6032550  -1.4190898   2.3589994
H    2.1974230  -2.8644430   2.5502549
O    2.0260112  -4.3076362   1.1792910
H    2.2285330  -3.8931467   0.3408194
H    2.4546024  -5.1620957   1.1339055
O    0.2837266  -1.1883529   4.2132475
H   -0.5445106  -1.4075203   3.7461560
H    1.0636117  -1.5049060   3.7195280
H    0.3446877  -0.2319547   4.3970187
34
   Energy =    -680.2598835      kJ/mol
O    2.3002567  -0.1677020   0.3895798
H    3.2190906  -0.4283021   0.4502693
H    1.8487129  -0.9521944   0.0788852
O   -4.6487670   0.4065937   1.9316255
H   -5.1603187   0.4458040   2.7394799
H   -3.8845320   0.9558861   2.1050440
O   -1.9525716   1.1923338   1.6321861
H   -1.1232481   0.8995810   2.0095051
H   -1.6993601   1.6972743   0.8596770
O    1.2112651   1.4097333  -1.8868850
H    1.8935671   1.9343223  -2.3053604
H    1.6499612   0.9938744  -1.1449561
O   -0.2294750  -0.9395669  -2.9801803
H    0.3282396  -0.1741889  -2.8423318
H   -0.0669852  -1.1940151  -3.8883127
O    0.4340102  -0.1094040   2.6709683
H    1.1419091  -0.0586637   2.0289747
H    0.8414248   0.1480960   3.4977442
O   -1.3549685   2.4202814  -0.9198760
H   -0.4765678   2.2620731  -1.2651780
H   -1.5717398   3.3052253  -1.2126825
O   -1.3593904  -2.1804563   1.8107450
H   -1.3956375  -2.9081031   2.4312832
H   -0.7651393  -1.5492495   2.2160780
O    0.6284435  -2.3235944  -0.5178280
H    0.2666648  -2.0246691  -1.3518610
H   -0.1326843  -2.4123441   0.0554601
O   -2.6153563  -0.1667552  -1.4723549
H   -1.9446678  -0.5317391  -2.0492561
H   -2.3358421   0.7359155  -1.3209987
O   -3.3320756  -1.2451848   0.6099983
H   -3.0380691  -0.8250498  -0.2202019
H   -2.5760663  -1.5992458   1.1152473
H   -3.8625111  -0.6296691   1.1503353
34
   Energy =    -680.2598833      kJ/mol
O   -2.9580727   0.9673116   2.1505487
H   -3.1233746   0.4156427   1.3862269
H   -2.1224573   1.3939438   1.9619140
O    0.8119709  -2.0223705   3.9719820
H    1.6196795  -2.3119282   4.3957913
H    0.9143201  -2.2839518   3.0571317
O   -0.0083001  -0.2866917  -0.5002061
H    0.5100145  -0.2487002  -1.3037968
H    0.3213408  -1.0575195  -0.0386731
O   -1.9921717   1.8393152   5.9396399
H   -1.8439615   1.9957121   6.8720695
H   -1.1178627   1.6920245   5.5794449
O   -0.1361173   0.7247692   4.1259775
H   -0.0421522   1.1172413   3.2582290
H    0.3088333  -0.1196495   4.0564987
O    0.6595766  -2.7006327   1.1070661
H   -0.2700262  -2.8904407   1.2322169
H    1.0176275  -3.5001382   0.7217848
O   -2.9216669  -0.7563590  -0.2139466
H   -3.4557161  -0.8146126  -1.0059373
H   -2.0327852  -0.6055638  -0.5348848
O   -0.2526346   1.8613500   1.4665390
H    0.0782822   2.7103267   1.1739919
H   -0.0498529   1.2641726   0.7467403
O   -1.9913649  -2.1223395   4.5858567
H   -2.1919509  -2.7769971   5.2544672
H   -1.0396423  -2.1590735   4.4924438
O   -2.1577278  -2.9285055   1.6334603
H   -2.3489815  -2.6421657   2.5263672
H   -2.5697394  -2.2681673   1.0766378
O   -3.0399149   0.1340989   4.4553155
H   -2.6474653   0.7832961   5.0690842
H   -3.0093654   0.4538817   3.5339083
H   -2.6127007  -0.7389249   4.5419361
34
   Energy =    -680.1376144      kJ/mol
O   -1.1208507   3.1712807  -3.7454330
H   -0.4096130   3.2026757  -4.3849692
H   -0.8888700   3.8351036  -3.0962986
O   -0.2371149   1.9770996   0.9125496
H   -0.6404268   1.1156637   1.0179964
H   -0.9694001   2.5626948   0.7210083
O   -2.9261450  -0.4709064  -1.7356713
H   -3.5719225  -1.0935616  -2.0690228
H   -3.3246415   0.3873198  -1.8788475
O    1.5922529   3.1422292  -5.0374595
H    1.8936223   2.2832862  -5.3328315
H    1.9361853   3.7536994  -5.6883557
O    2.0203956   3.4697669  -2.1093615
H    1.3525778   4.1231585  -1.9021174
H    2.0154660   3.4168490  -3.0648858
O   -3.5519571   2.3681385  -2.3269001
H   -2.8556718   2.6455036  -2.9219687
H   -4.3596873   2.6527410  -2.7540122
O   -0.3570098   0.4763615  -2.8594817
H   -1.1421143   0.0315668  -2.5407030
H   -0.6783953   1.3052052  -3.2138553
O   -2.3922512   3.7361385   0.0338279
H   -3.0439231   4.0836645   0.6424335
H   -2.9063990   3.2889569  -0.6381333
O   -0.3815594   5.0490094  -1.6140952
H   -0.3919339   6.0029499  -1.5383251
H   -1.0134826   4.7498497  -0.9606215
O   -1.1660998  -0.6837557   0.5669810
H   -1.8373897  -0.7633578  -0.1104293
H   -1.2198247  -1.5050741   1.0552442
O    1.1315530   1.3854400  -1.0775656
H    0.5681021   0.9357333  -1.7351921
H    1.5414335   2.1881118  -1.4515998
H    0.6333932   1.5882367  -0.2633814
34
   Energy =    -680.0734758      kJ/mol
O   -0.3403537   4.6158884  -1.3863003
H   -0.5377318   4.3984312  -2.2971271
H    0.6015481   4.7850614  -1.3790408
O    3.6670521   3.1268875   0.9402377
H    4.3172459   2.5712475   0.5108619
H    4.0799529   3.3864596   1.7636370
O   -1.4028628   0.6922351  -1.9121168
H   -2.3158896   0.4073553  -1.9449324
H   -1.2925129   1.2335249  -2.6935766
O    0.9596923  -0.8614212  -0.8297320
H    0.6519756  -1.6861367  -0.4542244
H    0.1849804  -0.4836907  -1.2456556
O    1.2619209   1.5103124   0.9578949
H    2.0951467   1.9810120   0.9631812
H    1.4454795   0.7036117   0.4768632
O    3.3914294  -0.2055569  -2.3027452
H    2.6463332  -0.6227548  -1.8707397
H    3.6243915  -0.8054368  -3.0110701
O    2.5475128   4.6590519  -1.2512950
H    3.1414052   5.3445977  -1.5565328
H    2.9701937   4.3070779  -0.4681562
O    5.2050881   1.3660568  -0.6412066
H    4.7280342   0.7593628  -1.2070628
H    6.1166432   1.0802403  -0.6980176
O   -0.7482217   2.7579834  -3.8278298
H   -0.7310430   2.8646417  -4.7787137
H    0.1622202   2.5840327  -3.5897378
O    1.6507696   2.1704157  -2.4791381
H    2.1093700   2.9307116  -2.1220848
H    2.3128026   1.4796987  -2.5008999
O   -0.6836242   2.4368289  -0.2325893
H   -0.5153315   3.2929304  -0.6695714
H   -1.0147511   1.7738178  -0.8673782
H    0.1104676   2.1149674   0.2343253
34
   Energy =    -680.0386686      kJ/mol
O    0.3742191   4.3560733   2.2572303
H    0.2253899   4.5285390   1.3277376
H    0.5152466   5.2209677   2.6418342
O   -1.7405391   2.7577320   3.5761125
H   -1.1567862   3.3859599   3.1513613
H   -1.1534125   2.1585269   4.0366415
O    0.1123163   0.5738158   4.3581714
H    0.4371256   0.2562503   5.2004910
H    0.8820564   0.9483873   3.9303307
O   -0.0252640   4.6745197  -0.6139111
H    0.4848276   5.2075904  -1.2234137
H   -0.0471995   3.8061436  -1.0155240
O   -0.3320335   1.9240403  -1.5677540
H   -0.2870781   1.5679205  -2.4548892
H    0.1735619   1.3090062  -1.0367572
O    1.9802885   1.9357089   2.5381170
H    1.5409121   2.7800528   2.4387032
H    2.8923402   2.1603065   2.7213354
O   -2.7848552   5.0160135   0.3174192
H   -1.9289354   5.1714144  -0.0814580
H   -3.3128322   5.7690307   0.0527372
O   -1.1669712  -0.6812236   1.9931776
H   -0.7505433  -0.5179472   2.8392154
H   -0.4690117  -0.5461014   1.3525172
O    1.1280344   0.2246531   0.3048578
H    1.8287184  -0.3733795   0.0455315
H    1.5178328   0.7679016   0.9895399
O   -2.9527923   2.1945351  -0.2767233
H   -3.0078507   3.1436690  -0.1673399
H   -2.1556877   2.0581497  -0.7884600
O   -2.8199756   1.1888138   1.9707057
H   -2.2490168   0.3979395   1.9440707
H   -2.4891856   1.8433583   2.6143943
H   -2.9207815   1.5833179   1.0839191
34
   Energy =    -679.9130519      kJ/mol
O    0.6657757  -0.7898250  -2.5235538
H    1.4695635  -0.6830595  -3.0318624
H    0.3315728  -1.6487325  -2.7813087
O   -4.2243246  -1.0869005   2.5299903
H   -4.8404098  -0.7694918   3.1899464
H   -3.7697067  -0.3005147   2.2287078
O   -2.8267305   0.4628119   0.6422387
H   -1.8890212   0.3313560   0.5034158
H   -3.1019331   1.0159386  -0.0886277
O   -1.9619155   0.4418605  -3.3467321
H   -2.3970955  -0.3710349  -3.6029953
H   -1.0735992   0.1743429  -3.1118283
O   -3.5238050  -2.0834455  -3.7735553
H   -4.1701575  -1.8138299  -3.1213382
H   -4.0344744  -2.2348538  -4.5686298
O   -0.0814297  -0.3422098   0.2396487
H    0.6407325  -0.1970713   0.8506052
H    0.3334841  -0.3570039  -0.6226036
O   -3.9301975   1.7176711  -1.7510809
H   -3.2295479   1.4524919  -2.3465819
H   -4.0906425   2.6367723  -1.9640636
O   -1.7643987  -2.6906152  -0.2154158
H   -1.1726201  -1.9746864   0.0150083
H   -1.4953766  -2.9496959  -1.0965262
O   -0.9584703  -3.1955662  -2.9922049
H   -1.8122094  -2.9672012  -3.3593974
H   -0.7718132  -4.0661256  -3.3431134
O   -5.1810545  -0.8432213  -1.5596499
H   -6.1336505  -0.7523066  -1.5475374
H   -4.8552740   0.0550646  -1.6125727
O   -4.1075222  -2.1655980   0.2893566
H   -4.1850669  -1.7478302   1.1677885
H   -4.5249615  -1.6177396  -0.4018607
H   -3.1770372  -2.3629010   0.0715156
34
   Energy =    -679.8238340      kJ/mol
O   -1.7416070  -0.7894253  -0.8304388
H   -2.5816535  -0.3309936  -0.8341162
H   -1.7595048  -1.3287690  -1.6207800
O   -2.6660173  -3.5651977   3.9030493
H   -2.1567289  -3.7990816   4.6787908
H   -3.3299191  -2.9566856   4.2267755
O   -4.5896634  -1.3719037   4.0089242
H   -5.3682352  -1.2788503   4.5575755
H   -4.1782597  -0.5080610   4.0282678
O   -3.8478345   2.8010883   1.3879642
H   -4.3550324   3.6126269   1.3905372
H   -2.9396750   3.0864215   1.2895643
O   -4.2807166   0.5973298  -0.4648119
H   -4.8961987   0.8491197  -1.1530233
H   -4.1877394   1.3835241   0.0728729
O   -1.0493534   3.2392318   1.3859109
H   -0.5248874   2.6015083   0.9020769
H   -0.5074109   4.0276848   1.4080803
O   -3.1495775   1.1398623   3.7254122
H   -3.4354524   1.7377071   3.0349715
H   -2.9292710   1.7110977   4.4609436
O   -0.8830269  -0.3247697   2.5691661
H   -0.4454374   0.1676260   1.8749665
H   -1.5237618   0.2876829   2.9300148
O    0.2981727   0.9680819   0.2062600
H    1.1774118   0.8054565  -0.1348306
H   -0.2670690   0.3856269  -0.3007896
O   -4.3952126  -1.8229918   1.0848510
H   -4.7445015  -1.6307818   1.9548532
H   -4.4842987  -1.0004955   0.6037951
O   -2.0596265  -2.3623678   1.8100314
H   -2.9141625  -2.1453308   1.3918820
H   -1.5440401  -1.5564470   2.0019893
H   -2.1848823  -2.9027045   2.6128594
34
   Energy =    -679.8191936      kJ/mol
O   -2.8058341  -0.0448966  -1.7524630
H   -1.9288060  -0.1060220  -2.1305325
H   -2.9663825   0.8949585  -1.6703184
O   -5.0259605   1.0298964   1.2382466
H   -4.8583150   1.6986222   0.5745057
H   -5.9689141   0.8742170   1.1887123
O   -0.0327824  -0.0465189  -2.7710688
H    0.2615201  -0.4401753  -3.5922095
H   -0.1390253   0.8823992  -2.9752132
O    1.1442180   0.2792783  -0.1210596
H    1.8822485  -0.3068825   0.0450059
H    0.8317167   0.0306251  -0.9907525
O   -1.1054312   0.5090464   1.7514464
H   -0.3289176   0.3550495   1.2137076
H   -1.2290838   1.4577268   1.7276412
O    0.9013155   3.2048318  -0.3265330
H    1.7315903   3.6806976  -0.3333717
H    1.1530674   2.2848201  -0.2487473
O   -3.5988909   2.6030400  -0.7239077
H   -2.9218335   2.9250063  -0.1291117
H   -3.5982763   3.2281688  -1.4485214
O   -1.5420955   3.3756548   1.1894713
H   -1.5830127   4.0661840   1.8507930
H   -0.6959553   3.5039065   0.7611613
O   -3.2037697   4.2868536  -3.1028809
H   -3.2309462   5.2434119  -3.1133198
H   -3.6683627   4.0252566  -3.8975957
O   -0.6692033   2.7243783  -2.8141068
H   -0.2087073   3.0624825  -2.0463306
H   -1.4009295   3.3282206  -2.9398146
O   -3.1175554  -0.4648229   0.6752051
H   -3.9200183   0.0180944   0.9491207
H   -2.9863035  -0.4153401  -0.2904605
H   -2.3306804  -0.1467337   1.1566951
34
   Energy =    -679.6031572      kJ/mol
O   -1.4385980   3.8896819   1.8864217
H   -1.6891677   2.9730940   1.7727000
H   -0.9362432   3.9014797   2.7008857
O   -0.6919918   0.7479961  -1.1654809
H    0.1686645   0.9848078  -0.8204559
H   -0.5382202  -0.0553670  -1.6622839
O    0.2655256   3.8545255   4.2135042
H    1.1715218   4.0069681   3.9455802
H    0.1823813   4.3132870   5.0492531
O    2.9719580   3.9471632   2.9757049
H    3.7523536   4.1992338   3.4689536
H    3.0358367   2.9956275   2.8960143
O    2.1761864   4.8612531   0.3580314
H    2.5004994   4.6740998   1.2387391
H    2.7656420   5.5372594   0.0242519
O    2.7965496   1.1004442   2.5358780
H    1.9390249   0.9116197   2.9164671
H    3.3216125   0.3246261   2.7314961
O   -0.7481147   3.5231103  -2.0450925
H   -1.4133207   3.7044069  -2.7087821
H   -0.8168840   2.5816259  -1.8878372
O    1.6390728   1.8986281  -0.0471423
H    2.0071789   2.7734704  -0.1696171
H    2.0478616   1.5769635   0.7561477
O   -2.0040163   1.0901737   1.4502143
H   -1.6751307   0.8800823   0.5764025
H   -2.8387061   0.6258925   1.5101069
O    0.1233444   0.9315382   3.5417881
H   -0.5777588   0.8864784   2.8919611
H    0.0536483   1.8126282   3.9087678
O   -0.2720005   4.8472380  -0.0362087
H   -0.4836616   4.3460139  -0.8462454
H   -0.7317021   4.4763079   0.7404965
H    0.6915909   4.8931757   0.1106484
