55
   Energy =    -1066.7634779817  kJ/mol
O   -0.5729505   4.2610344  -0.5253918
H    0.1542560   4.7867212  -0.8580709
H   -0.7232381   3.6028741  -1.2036910
O   -1.6564286   3.3066777   3.5710896
H   -0.8783663   3.3470560   3.0153560
H   -1.7786365   2.3736514   3.7453835
O   -2.3410915   0.5142063   3.3099270
H   -1.6342609   0.2257568   2.7328319
H   -2.3687337  -0.1447801   4.0033417
O    1.6430175  -1.0502752   0.2202332
H    2.1104621  -0.3168205  -0.1790049
H    2.3308126  -1.5893044   0.6104086
O   -1.7658777   0.1559619  -1.0450901
H   -1.3697393   0.2498192  -0.1789975
H   -1.3454982  -0.6184054  -1.4185707
O   -1.1372400   2.3939251  -2.4073361
H   -2.0014431   2.6848240  -2.6978221
H   -1.3006754   1.5616494  -1.9641009
O    2.7533040   1.1164114  -0.8936892
H    2.3187484   1.4732078  -1.6680979
H    2.8865967   1.8732039  -0.3232951
O   -3.9004190   3.0610820  -2.2016495
H   -4.5721549   3.3501120  -2.8189693
H   -4.2436341   2.2449633  -1.8383249
O   -4.3692449   0.6745051  -0.8705704
H   -4.9780170  -0.0102879  -1.1468065
H   -3.5031478   0.2793483  -0.9684387
O   -0.1043636  -1.8477344  -1.8019914
H    0.5858848  -1.7880036  -1.1418090
H   -0.2363001  -2.7873380  -1.9268479
O   -4.6411071   1.3580844   1.8654738
H   -4.5838150   1.0848460   0.9500998
H   -3.9522866   0.8620980   2.3074864
O    2.8931252   3.5463247   0.6271686
H    2.7258707   4.1705283  -0.0786976
H    3.7158677   3.8404370   1.0176093
O    0.3180863   2.9259834   1.6505164
H   -0.0017975   3.4034770   0.8853199
H    1.2592242   3.0988969   1.6650625
O   -0.4752457   0.3528721   1.3417839
H   -0.0903808   1.2251028   1.4251138
H    0.2702473  -0.2233112   1.1741404
O    1.4889572   2.5888125  -3.0649433
H    0.5400492   2.4657783  -3.0818982
H    1.7774406   2.3516054  -3.9460570
O   -3.2520775   4.8082798  -0.0359744
H   -3.5874069   4.2798592  -0.7599752
H   -2.3064691   4.8397933  -0.1797897
O    1.9447201   4.8970541  -1.6306008
H    1.9172857   4.2174817  -2.3038616
H    2.2944690   5.6661368  -2.0800881
O   -3.7696472   3.7266291   2.2088294
H   -3.5695649   4.1504886   1.3529698
H   -4.1945362   2.8572293   2.0831352
H   -2.9703267   3.6536654   2.7637606
55
   Energy =    -1064.1188981978  kJ/mol
O   -0.6923965   4.2958046  -0.5304344
H    0.0469490   4.7900400  -0.8839183
H   -0.3408617   3.8606993   0.2460693
O   -1.6604235   3.4470745   3.5460147
H   -1.7426313   2.5145653   3.7448101
H   -0.8852684   3.5059928   2.9878798
O   -2.2054039   0.6316687   3.3441739
H   -2.2220885  -0.0151724   4.0492764
H   -1.5026656   0.3372802   2.7650836
O    1.6786643  -1.0871205   0.1831815
H    2.3678525  -1.6436018   0.5453960
H    2.1475238  -0.3595672  -0.2250932
O   -1.7311524   0.1153062  -0.9655249
H   -1.3085954  -0.6549952  -1.3449095
H   -1.4527596   0.8410561  -1.5237683
O   -1.1904596   2.3954809  -2.3675225
H   -1.0684863   3.0660402  -1.6957161
H   -2.0489358   2.5869918  -2.7446081
O    2.7905676   1.0593543  -0.9719739
H    2.9376165   1.8125412  -0.4001895
H    2.3182623   1.4171930  -1.7234594
O   -3.9708245   3.0124186  -2.1960142
H   -4.2806682   2.1919431  -1.8130413
H   -4.6709658   3.2786630  -2.7916377
O   -4.3505618   0.6224123  -0.8215344
H   -3.4806923   0.2408524  -0.9381125
H   -4.9542678  -0.0707158  -1.0879247
O   -0.0742862  -1.8346702  -1.8566201
H    0.6114422  -1.8023921  -1.1898473
H   -0.1906160  -2.7674448  -2.0362036
O   -4.5666140   1.3300371   1.9123088
H   -4.5167291   1.0442098   1.0003518
H   -3.8426981   0.8780735   2.3453515
O    2.9135563   3.4665169   0.5941191
H    2.7425438   4.1025554  -0.1001870
H    3.7250451   3.7685742   1.0016710
O    0.3159635   3.0153558   1.6130118
H    1.2591225   3.1591734   1.5380526
H    0.2073341   2.0714601   1.4985049
O   -0.3554459   0.3890282   1.3744952
H    0.3909563  -0.1955829   1.2442460
H   -0.8673773   0.3074197   0.5700591
O    1.4415384   2.5448235  -3.0805518
H    1.7210782   2.3397261  -3.9725404
H    0.4916720   2.4289797  -3.0941684
O   -3.3671734   4.8085711  -0.0609541
H   -2.4217176   4.8582205  -0.2005946
H   -3.6859319   4.2532822  -0.7722197
O    1.8870561   4.8406856  -1.5976010
H    1.8364161   4.1633510  -2.2717706
H    2.2455863   5.6036880  -2.0505191
O   -3.8114109   3.7440814   2.2055556
H   -3.0012734   3.7193288   2.7489249
H   -3.6455540   4.1645842   1.3407698
H   -4.1940625   2.8528073   2.0988134
55
   Energy =    -1063.1914985556  kJ/mol
O   -0.6563258   4.2505742  -0.6079478
H    0.0615327   4.8302823  -0.8618553
H   -0.3467748   3.8201043   0.1887486
O   -1.6633034   3.5473969   3.5268864
H   -0.8905030   3.5724670   2.9629694
H   -1.7617826   2.6239741   3.7580645
O   -2.2278337   0.7126612   3.3754856
H   -1.5196704   0.3889148   2.8191186
H   -2.2695137   0.0875368   4.0989036
O    1.6816316  -1.1286282   0.1269051
H    1.2835445  -1.4296984  -0.6896331
H    2.2586185  -1.8450159   0.3909618
O   -1.7134762   0.1072052  -0.9551901
H   -1.2505877  -0.5900454  -1.4193313
H   -1.4911682   0.9042052  -1.4360450
O   -1.1639575   2.3327083  -2.3552304
H   -2.0248774   2.5823150  -2.6904389
H   -0.9219458   3.0438191  -1.7622692
O    2.8291837   1.3300008  -0.8750327
H    2.5473204   0.5104590  -0.4691317
H    2.3036713   1.3961519  -1.6720974
O   -3.9390050   2.9822091  -2.2391791
H   -4.6162062   3.2475334  -2.8611540
H   -4.2763043   2.1775354  -1.8460116
O   -4.3664167   0.6073325  -0.8110223
H   -4.9897016  -0.0806933  -1.0433747
H   -3.5073857   0.2005700  -0.9226529
O    0.3013293  -1.3420452  -2.2901155
H    0.6383047  -0.6063055  -2.8009833
H    0.2771556  -2.0722571  -2.9082235
O   -4.5670365   1.4198190   1.9088622
H   -4.5190430   1.1055554   1.0062071
H   -3.8499332   0.9720078   2.3572809
O    2.8645407   3.5105958   0.7077044
H    2.9591956   2.7436215   0.1432205
H    3.7075093   3.5851155   1.1545847
O    0.2859983   3.0286929   1.6208816
H    0.2052429   2.0790787   1.5339173
H    1.2255537   3.1969303   1.5517213
O   -0.3535696   0.3558650   1.4156760
H    0.3896274  -0.2337691   1.2898144
H   -0.8646158   0.2729560   0.6108101
O    1.0842041   1.1121155  -3.2017552
H    1.4859066   1.3659913  -4.0324377
H    0.3092203   1.6689725  -3.1299108
O   -3.2854013   4.8262202  -0.1371001
H   -2.3388092   4.8279198  -0.2778540
H   -3.6308625   4.2708568  -0.8357269
O    1.7625031   5.4207257  -1.0367075
H    2.0237973   6.3327384  -0.9109723
H    2.3086732   4.9280666  -0.4244686
O   -3.7842691   3.8407789   2.1447732
H   -4.1799723   2.9530980   2.0574394
H   -2.9849047   3.8191373   2.7039993
H   -3.5952474   4.2321830   1.2711261
55
   Energy =    -1060.5468278145  kJ/mol
O   -1.1574050   1.9666681  -2.9042228
H   -0.8593720   1.3800476  -2.2093099
H   -1.2949322   1.3943496  -3.6588016
O   -0.4011409  -1.8189699  -2.4976498
H   -0.6542000  -1.4071462  -3.3236121
H    0.1887169  -2.5277231  -2.7537510
O    0.0649837   0.9256548   3.0866464
H   -0.0563534   0.6809457   4.0038410
H   -0.6703371   0.5173582   2.6300847
O   -3.8560080  -1.5816791   0.6990475
H   -4.0641685  -2.3430848   1.2401407
H   -3.6145872  -1.9499324  -0.1506329
O   -3.4702363   2.3447696   0.7421700
H   -4.3273454   1.9414221   0.8782804
H   -3.4502023   2.5566276  -0.1908714
O   -3.3817330   3.0909385  -1.8460731
H   -2.6222120   2.7008584  -2.2782960
H   -3.1757920   4.0241290  -1.7951320
O   -3.1078026  -2.4797649  -1.6740119
H   -3.5412892  -2.0066694  -2.3840269
H   -2.1733879  -2.3832009  -1.8567572
O   -1.8854563   5.4162141  -1.0853283
H   -1.9784143   6.3593982  -1.2180453
H   -1.9580029   5.2988664  -0.1383236
O   -2.1027974   4.5255388   1.5602909
H   -2.7496092   3.8249039   1.4790733
H   -2.4167072   5.0584075   2.2906079
O   -5.5820162   0.5429637   0.3289577
H   -5.1307818  -0.2841069   0.4968658
H   -6.4671039   0.4061813   0.6662433
O    0.4772264   3.3614531   1.9395272
H   -0.3906990   3.7591625   1.8733144
H    0.3442935   2.5842988   2.4819396
O   -1.5877697  -0.2956235  -4.5113320
H   -1.4405564  -0.3504102  -5.4553542
H   -2.5214702  -0.4755526  -4.4032573
O   -0.1061625   0.4464371  -0.8679124
H    0.0797645  -0.4032410  -1.2670734
H   -0.6996436   0.2468219  -0.1441823
O   -1.8057753   0.2174902   1.1864793
H   -2.4004560  -0.5309990   1.1420948
H   -2.3700083   0.9800544   1.0600343
O   -5.3367075   1.1440368  -2.4739617
H   -5.5117463   0.9129189  -1.5619325
H   -4.8368784   1.9585702  -2.4233905
O    0.4312240   4.1305262  -2.0999311
H   -0.2531116   4.6891731  -1.7318961
H   -0.0373185   3.5209762  -2.6698153
O   -4.1284329  -0.8528393  -3.7425315
H   -4.7946208  -1.2093989  -4.3298221
H   -4.5561779  -0.1097056  -3.3175165
O    1.2944752   2.5704620  -0.2938166
H    1.0069549   2.8814842   0.5852641
H    0.9487386   1.6781572  -0.4847197
H    1.0456574   3.2041303  -0.9929158
55
   Energy =    -1054.7083906303  kJ/mol
O   -1.1367128  -0.1791136   0.3339607
H   -1.1708600  -0.2003176  -0.6221960
H   -0.8181274  -1.0467795   0.5819739
O    2.7278777   1.5025929  -3.9493257
H    2.5439830   0.6977447  -4.4333228
H    3.4703066   1.8945164  -4.4087237
O    1.2634150  -1.7628250  -2.1545572
H    1.7906960  -1.0290948  -1.8391750
H    1.4980112  -1.8472148  -3.0785129
O   -2.0527356  -3.2824874  -4.5916344
H   -2.2632018  -3.2819263  -3.6580633
H   -2.2042639  -4.1851096  -4.8712119
O   -1.1221553  -0.3968658  -2.3833607
H   -0.4710268  -1.0974275  -2.3502518
H   -1.9574373  -0.8506669  -2.4939043
O    2.6390007   0.5753347  -1.3702236
H    2.8369459   0.9850321  -2.2121363
H    3.4817848   0.5358477  -0.9185524
O   -4.8282740  -1.6189966  -0.9379891
H   -4.6086038  -0.9412781  -0.2990103
H   -5.6613230  -1.9767247  -0.6315397
O   -3.2821825   2.1548384  -1.7375038
H   -3.4444307   1.4479390  -2.3618594
H   -3.4994219   1.7770129  -0.8855026
O   -3.7357171  -0.2364266  -3.0920861
H   -4.4100407  -0.7562387  -2.6551258
H   -3.8280982  -0.4543260  -4.0193600
O   -2.4693280  -2.8596666  -1.8884262
H   -1.8739783  -3.0959043  -1.1773694
H   -3.2895302  -2.6344497  -1.4497953
O   -3.7509423   0.4720020   0.5476705
H   -4.0623219   0.8070090   1.3883038
H   -2.8448466   0.2125302   0.7135505
O    1.7348478  -0.8699095  -4.8817347
H    0.8511299  -0.5727977  -5.0976476
H    2.0175449  -1.3619227  -5.6523556
O    0.5724759   1.9965350  -0.0289320
H    0.0775337   1.2562767   0.3216406
H    1.3363940   1.5985018  -0.4458853
O   -0.6640067   0.3395979  -4.9480787
H   -0.9090942   0.1151776  -4.0506273
H   -1.4003421   0.0388202  -5.4802385
O    0.1646773   2.8387730  -4.1271181
H   -0.2629714   2.1205091  -4.5930202
H    1.0796816   2.5675498  -4.0560094
O   -3.0363053  -0.9949172  -5.6835365
H   -2.7752783  -1.8912277  -5.4729571
H   -3.5135865  -1.0717713  -6.5094587
O   -0.2359634  -2.8806951  -0.1180597
H    0.4450374  -2.7373323  -0.7749739
H    0.1041129  -3.5879244   0.4296865
O   -0.9024185   3.0679604  -1.8177520
H   -0.5012266   2.9805855  -2.7029618
H   -1.8036803   2.6944046  -1.7985474
H   -0.3373651   2.6660489  -1.1311900
55
   Energy =    -1054.6173201521  kJ/mol
O    0.6692547  -2.7280544  -0.2357105
H    1.2401510  -3.0761050   0.4489715
H   -0.1681637  -3.1702152  -0.0975961
O    0.9299308   2.1192097  -3.6976034
H    1.2149712   2.6986135  -4.4039281
H    0.1307212   2.5249482  -3.3622057
O   -1.7641883   0.0824919  -1.8976441
H   -1.8421869   1.0183860  -2.0816811
H   -1.2572278  -0.2648654  -2.6312552
O   -0.8890287   3.8419473  -0.1056545
H   -0.1197993   3.3846884   0.2335382
H   -0.7067874   4.7680252   0.0525198
O   -0.1203394  -0.1500658   0.2867528
H    0.2840360  -1.0077637   0.1575776
H   -0.7278668  -0.0582749  -0.4469612
O    0.1610051  -0.5225627  -3.8868404
H    0.4834009   0.3677340  -4.0257071
H   -0.0109395  -0.8555613  -4.7674074
O   -0.3494237  -2.9570753   3.1007772
H   -0.9537855  -3.2373733   2.4137320
H   -0.5231725  -2.0219143   3.2063071
O    3.2925267  -0.8319378   1.4529527
H    2.9318240  -1.6771571   1.7200653
H    2.8146023  -0.1903446   1.9781171
O   -0.7113935  -0.1254175   2.9055346
H   -0.7706749  -0.0987398   1.9507439
H   -1.5339786   0.2590493   3.2078429
O   -3.3055402  -1.3420463  -0.0369981
H   -2.9582637  -0.8806838  -0.8001462
H   -4.2513425  -1.3660104  -0.1809946
O    2.0740673  -3.2721214   2.0499867
H    1.2908638  -3.2343516   2.5986368
H    2.5762992  -4.0081576   2.3990788
O   -1.4354769   2.8156421  -2.5064383
H   -1.2811655   3.2757123  -1.6815901
H   -2.1276373   3.3181926  -2.9356331
O    2.1162085  -1.9956579  -2.4281546
H    1.5143325  -1.5154379  -2.9964726
H    1.5491870  -2.4337251  -1.7937769
O    1.2014892   2.2030189   0.5445334
H    1.5548834   2.1923396   1.4338307
H    0.8041260   1.3394759   0.4338657
O    2.9085788   1.9957050  -1.5977460
H    2.3874308   2.2376343  -0.8324185
H    2.2981463   2.0555099  -2.3323525
O    1.7916194   1.0333760   3.0030950
H    2.1665641   1.2628292   3.8531650
H    0.9246933   0.6845462   3.2095122
O   -1.8208253  -3.5493749   0.6695789
H   -2.4294882  -2.8547916   0.4187107
H   -2.3061856  -4.3600863   0.5178436
O    3.5471714  -0.4055678  -1.0617655
H    3.4350981  -0.5708758  -0.1066223
H    3.0137223  -1.0256414  -1.5938617
H    3.3430670   0.5215777  -1.2874382
55
   Energy =    -1054.3173251682  kJ/mol
O    0.3116617   2.1084538   1.1841520
H    0.2048239   1.5650379   1.9646237
H   -0.4943666   1.9740733   0.6860441
O   -2.0315363  -0.6493328  -2.3191831
H   -2.4332950  -1.0537014  -3.0879011
H   -2.6884386  -0.7404379  -1.6292335
O   -0.9115621  -1.8262728   1.3768346
H   -0.8219651  -2.7437715   1.6337778
H   -0.3791364  -1.7455610   0.5857216
O   -5.9165991   2.5307599   0.0234389
H   -5.7949002   1.8579423   0.6930338
H   -6.8027353   2.8600281   0.1724229
O   -1.8231249   1.7550262  -0.3709647
H   -2.4535788   2.4653923  -0.2536650
H   -2.3033484   0.9648482  -0.1242759
O    0.3100493  -1.3291866  -1.0707861
H   -0.4524784  -1.1666253  -1.6257425
H    0.7895791  -2.0251158  -1.5197683
O   -2.4694644   4.5921474   2.3238277
H   -1.5604921   4.7845886   2.0945089
H   -2.7135046   5.2839682   2.9383841
O    0.3220512   5.0291701  -1.4790708
H   -0.5988205   5.0879450  -1.7328269
H    0.3058524   4.9975214  -0.5227303
O   -3.5586657   3.8612386  -0.1357010
H   -4.4549008   3.5339368  -0.0616243
H   -3.3829536   4.2730745   0.7100932
O   -3.0596981   1.8889875   3.1879677
H   -2.2414542   1.3927532   3.1968944
H   -2.8017753   2.7722740   2.9250379
O    0.1269015   4.7569198   1.3674708
H    0.3563229   3.8311465   1.4459618
H    0.8286188   5.2177963   1.8268584
O   -3.1565112  -0.6263880   0.1646198
H   -3.9113642  -0.3769042   0.6973544
H   -2.6147969  -1.1561113   0.7492480
O    1.8148283   1.1244858  -0.9054716
H    1.3987890   0.2745828  -1.0483965
H    1.4567356   1.4298161  -0.0721683
O   -2.3107699   4.5754910  -2.4163526
H   -2.9072231   4.4793452  -1.6741593
H   -2.7549740   5.1868639  -3.0035128
O   -1.4116338   2.0098981  -3.3475071
H   -1.6731640   1.3427353  -2.7131988
H   -1.9012219   2.7908225  -3.0899963
O   -5.0020100   0.6163043   1.8414140
H   -5.5785312   0.1926499   2.4770173
H   -4.3661778   1.0930157   2.3746259
O   -0.6135802   0.3299511   3.1200617
H   -0.6539252  -0.4939698   2.6349042
H   -0.2180728   0.0951150   3.9592739
O    0.8802038   2.7904019  -2.5942720
H    1.2677606   2.1534096  -1.9648069
H    0.0426943   2.4557825  -2.9668217
H    0.7599806   3.6669829  -2.1827653
55
   Energy =    -1054.1001076762  kJ/mol
O   -1.6025890   1.5508844  -2.7210144
H   -2.3129564   2.1537682  -2.5024723
H   -2.0406532   0.7964960  -3.1145233
O   -1.3563474  -1.0710495   2.1524436
H   -1.6736301  -0.9621171   1.2561643
H   -2.1496359  -1.0871895   2.6874988
O   -1.2284313  -0.5987842  -0.5976958
H   -1.8694731  -0.7309411  -1.2958730
H   -1.0074456   0.3310088  -0.6477107
O   -4.0038055   0.0338399   0.9132610
H   -4.6458172  -0.0237919   0.2059063
H   -3.5457943   0.8590744   0.7549416
O   -0.0435781   1.2108248   2.7969923
H   -0.6584603   1.7864827   3.2512931
H   -0.5504931   0.4221975   2.6047544
O   -0.1609132   1.8382914   0.1086983
H    0.3214297   1.7784328   0.9330851
H    0.4627928   2.2229527  -0.5068322
O   -5.2498834   0.5164151  -1.6540557
H   -4.9723367   1.4291322  -1.7299935
H   -6.1607765   0.5174118  -1.9475247
O    2.8127606   1.8172269   0.9095788
H    2.8712153   1.3304665   1.7314661
H    3.5364802   2.4421587   0.9488383
O    2.3878540   0.2367408   3.1507375
H    1.5546649   0.6591848   3.3585549
H    2.8520444   0.1974697   3.9867018
O   -2.5311762   2.3710829   3.5518679
H   -3.0308690   1.5719236   3.7177071
H   -2.7989559   2.9703655   4.2482914
O    1.3126408  -2.1101551   1.9516033
H    1.8064674  -1.4133803   2.3834499
H    0.4092116  -1.9767505   2.2377329
O   -3.8934357   2.9287078  -1.6581298
H   -3.5825736   3.0345102  -0.7592294
H   -4.2078882   3.7976060  -1.9071012
O   -3.0821722  -0.8409708  -2.7191578
H   -3.2476968  -1.6424850  -3.2151696
H   -3.9500708  -0.5441979  -2.4461578
O   -3.7250971  -0.1344070   3.5308701
H   -4.1680733  -0.1321570   2.6825668
H   -4.3658295  -0.5087955   4.1351435
O   -2.7155212   2.4962212   0.7029558
H   -2.7442508   2.7358336   1.6290291
H   -1.7832751   2.4019785   0.5083108
O    2.6465492   0.1640690  -1.3042489
H    2.1473435   0.7509771  -1.8718613
H    2.8426662   0.6895552  -0.5288435
O    1.0310238   2.2078540  -2.4021979
H    0.1612319   2.0152480  -2.7517922
H    1.3968224   2.8505900  -3.0095965
O    1.0739967  -1.6557336  -0.5473169
H    1.7134076  -0.9858032  -0.8547784
H    1.2310758  -1.8937508   0.3858817
H    0.1549515  -1.3593834  -0.6877375
55
   Energy =    -1053.5614483707  kJ/mol
O    0.8682022  -2.8330134   0.8714273
H    0.4932641  -2.4941844   0.0587357
H    1.1268964  -3.7299571   0.6606652
O    1.6896347  -1.0095353  -3.2969245
H    1.0958160  -1.5504892  -2.7767326
H    1.6867054  -1.4152989  -4.1636416
O    2.7580612  -4.2914769  -2.3165072
H    3.2105993  -3.4909653  -2.0514757
H    2.3051986  -4.0544478  -3.1255708
O   -2.3412063  -1.7092372  -4.7480317
H   -3.0151381  -1.6507497  -5.4249706
H   -2.1484012  -2.6442555  -4.6815619
O   -0.0979282  -2.1223696  -1.5905750
H   -0.7989477  -1.4904418  -1.7489738
H   -0.5026344  -2.9747395  -1.7503550
O    3.7757914  -1.6433676  -1.7133608
H    3.2342577  -1.2644786  -2.4054847
H    4.6709373  -1.4003204  -1.9489305
O   -3.0365611  -3.5255644   0.4579892
H   -3.7152469  -4.1037907   0.8056833
H   -2.4913669  -3.3130199   1.2152470
O   -1.4456870   0.1305734   1.3621350
H   -2.2044827  -0.0201574   0.7987875
H   -1.3442123  -0.6856020   1.8514324
O   -3.6611437  -0.8369249  -0.1858280
H   -4.5479244  -0.5703487   0.0558505
H   -3.6328728  -1.7748229   0.0023189
O   -1.2829316  -4.6116826  -1.5782359
H   -0.5632477  -5.0576024  -1.1320725
H   -1.9163148  -4.4257166  -0.8853480
O   -1.3078800  -2.5356705   2.3374639
H   -1.2556408  -2.7326083   3.2725243
H   -0.4422226  -2.7596004   1.9963717
O    1.3137342  -3.4965351  -4.6747074
H    0.4114379  -3.8138039  -4.6422543
H    1.6682752  -3.8638885  -5.4841538
O    2.6152717  -0.6643299   0.6505212
H    3.1246609  -0.8674906  -0.1337616
H    2.2086798  -1.4955854   0.8945471
O   -2.0082960  -0.3898028  -2.3776444
H   -2.7817203  -0.4255360  -1.8151595
H   -2.2998522  -0.7606107  -3.2103194
O    0.2799364   1.2240931  -2.2986852
H   -0.6074592   0.8999235  -2.4513105
H    0.8398036   0.6410022  -2.8109399
O   -1.3689057  -4.3542728  -4.3037315
H   -1.4533096  -4.5988081  -3.3823577
H   -1.6982359  -5.1133402  -4.7845742
O    1.1581852  -5.2572792  -0.4405821
H    1.7776746  -4.9955620  -1.1214553
H    1.4893993  -6.0978862  -0.1251010
O    0.7022279   0.9437625   0.1899758
H    1.4499324   0.3408343   0.3620259
H    0.5570718   1.0643208  -0.7674065
H   -0.1099312   0.6375993   0.6358989
55
   Energy =    -1052.9413688751  kJ/mol
O   -2.1144008   0.2430974  -3.1062280
H   -2.6837027  -0.3096386  -2.5712237
H   -2.4450132   1.1308006  -2.9701040
O   -0.9139068   0.0863476   2.9886327
H   -0.2585309   0.7310913   2.7228525
H   -1.5266081   0.5782307   3.5349837
O   -1.6611185  -0.6387901   0.4694280
H   -2.5383785  -0.6933762   0.0908959
H   -1.8023923  -0.3057428   1.3554147
O   -3.5436222   1.4959015   1.2950704
H   -4.3943989   1.4720962   0.8575049
H   -3.0058729   2.0636323   0.7433832
O    1.0306258   1.7966545   2.0311136
H    0.7102239   2.6783035   2.2205573
H    0.8826072   1.6841352   1.0923479
O    0.0516956   1.3057308  -0.4513495
H    0.4757308   1.0936041  -1.2826423
H   -0.5316444   0.5657877  -0.2838689
O   -5.3469489   1.3964910  -0.9324980
H   -6.2667809   1.5641023  -1.1366222
H   -4.8615375   1.9773525  -1.5180123
O    3.6936252  -0.4843885  -0.1051731
H    3.6137158  -0.3262380   0.8352811
H    4.5965070  -0.7789265  -0.2230845
O    3.0126119   0.0258590   2.5954947
H    3.6618624   0.2145680   3.2727790
H    2.4869204   0.8234879   2.5381561
O   -0.7556487   4.0015493   2.3446505
H   -1.3927040   3.5735995   2.9163766
H   -0.6180899   4.8619832   2.7403554
O    1.0336220  -1.9734942   2.9919115
H    1.8004482  -1.4075540   2.9050751
H    0.3497381  -1.3996843   3.3367248
O   -3.4178187   2.7680856  -2.3444186
H   -3.5408174   3.4470591  -3.0075306
H   -2.8799457   3.1846677  -1.6713635
O   -3.8770916  -0.9254053  -1.1547840
H   -4.3616575  -1.7453265  -1.2484664
H   -4.5544516  -0.2526552  -1.0881354
O   -2.5740411   2.3274663   3.6552233
H   -3.1482089   2.5660564   4.3827241
H   -3.1712535   2.0911912   2.9457428
O   -1.8743221   3.1686386  -0.1692414
H   -1.5754665   3.7763296   0.5069599
H   -1.1110719   2.6219711  -0.3548623
O    1.6907673  -2.0537972  -1.1414453
H    2.4255861  -1.5519542  -0.7892433
H    1.2870287  -1.4698103  -1.7831662
O    0.5619662  -0.0308324  -2.7968169
H   -0.3628627  -0.0148531  -3.0423519
H    1.0307893   0.1173436  -3.6178528
O    0.0503641  -2.5113627   0.7032310
H   -0.7303473  -1.9375788   0.5872677
H    0.7008856  -2.3734779  -0.0109085
H    0.4560431  -2.3847636   1.5816289
55
   Energy =    -1052.7615548590  kJ/mol
O   -0.3309009   4.2193580  -0.0180798
H    0.4385412   4.5309330  -0.4942426
H    0.0209724   3.6230219   0.6425410
O   -0.9038431   3.0257069   4.0633877
H   -1.0765288   2.0974624   4.2195700
H   -0.2035497   3.0330595   3.4111712
O   -1.9018209   0.3424635   3.7727902
H   -1.8948357  -0.3865789   4.3927093
H   -1.3620852   0.0413129   3.0421432
O    1.4059592  -1.8949817   0.9106333
H    1.8289535  -2.5166126   1.5026655
H    2.1307321  -1.4567257   0.4651143
O   -1.6331954   0.2274045  -0.8767837
H   -1.0819370  -0.3335159  -1.4220669
H   -1.5278866   1.1025475  -1.2494579
O   -1.5508958   2.7080966  -1.9015442
H   -1.1696825   3.2737984  -1.2303445
H   -2.4600804   2.9984035  -1.9719468
O    2.9736290  -0.2676287  -0.7245193
H    3.0921410   0.6155860  -0.3756096
H    3.8240379  -0.4929063  -1.1012232
O   -4.1701373   3.3482057  -1.1229235
H   -4.3962288   2.4660335  -0.8288044
H   -4.9648175   3.6705423  -1.5476984
O   -4.2364650   0.6996775  -0.1715064
H   -3.4232288   0.3140852  -0.4968012
H   -4.9100889   0.0541354  -0.3844793
O    0.7216576  -0.3303899  -2.4586023
H    1.4837463  -0.4167980  -1.8862338
H    0.8516116  -0.9964695  -3.1333623
O   -4.2257965   1.3993390   2.5956712
H   -4.2233686   1.1398951   1.6745121
H   -3.5654965   0.8399401   3.0042393
O    3.1603673   2.2884582   0.3318948
H    2.9154478   2.9269614  -0.3375673
H    4.0175924   2.5812803   0.6405560
O    0.7229212   2.5142852   1.8309847
H    1.6513445   2.4914585   1.5999858
H    0.4185992   1.6179058   1.6904735
O   -0.3845197   0.0635382   1.5580251
H    0.2346782  -0.6577754   1.4477900
H   -0.8680359   0.0929435   0.7326775
O    0.8592931   2.4328022  -3.2779706
H    0.9302065   1.4919750  -3.1177620
H   -0.0636269   2.6335537  -3.1237991
O   -2.8796350   4.9543013   0.8655265
H   -1.9703394   4.9292183   0.5681991
H   -3.3673911   4.4904057   0.1852720
O    2.1104616   3.9805980  -1.5067030
H    2.6328088   4.6284381  -1.9792576
H    1.7291544   3.4331357  -2.1928088
O   -3.1514914   3.6728009   3.0417618
H   -2.2899252   3.5025899   3.4671059
H   -3.0449230   4.1826714   2.2166188
H   -3.6396188   2.8425458   2.8849380
55
   Energy =    -1052.3450653545  kJ/mol
O   -0.1086385   1.2225541  -1.0566417
H    0.4042466   1.3106354  -1.8597866
H    0.2862101   0.4799545  -0.6000327
O    1.6268459   0.3309033   2.5666387
H    2.4572646   0.8024231   2.5039879
H    1.5713315  -0.1666739   1.7510491
O   -1.1484757  -2.2836676   3.4099102
H   -1.0871704  -2.6451942   2.5259467
H   -1.3255241  -3.0412328   3.9672253
O   -1.3391697  -4.5590986  -1.3448044
H   -1.0354550  -5.4628917  -1.4270651
H   -0.9001389  -4.0927803  -2.0558955
O   -3.3174069  -1.5297843  -0.2102691
H   -3.0857787  -0.9281954  -0.9175813
H   -3.7326179  -2.2705072  -0.6516087
O   -2.5460755   0.4602404  -1.9253577
H   -3.1627823   1.1537874  -1.6918701
H   -1.7095593   0.7508491  -1.5625374
O   -0.1495981  -3.0491173  -3.2146795
H   -0.6643831  -2.3064399  -3.5297636
H    0.6776202  -2.6630466  -2.9274331
O   -3.7215076   2.3247094  -0.1119928
H   -4.1097788   1.6959411   0.4960756
H   -4.3583514   3.0374864  -0.1592191
O   -4.3964580   0.1932861   1.5258158
H   -5.2749689   0.0064531   1.8562147
H   -4.2000091  -0.5374812   0.9399504
O   -3.9846791  -3.7233935  -1.6600505
H   -4.6769953  -4.3785196  -1.5742633
H   -3.1714873  -4.2236624  -1.5944654
O   -2.4107321   0.1332283   3.5705869
H   -3.1059115   0.1254537   2.9129270
H   -2.0606095  -0.7573652   3.5601656
O    2.1680222  -1.5924899  -2.3137635
H    2.0324559  -0.8012553  -2.8347442
H    3.0418226  -1.8951958  -2.5601237
O    1.0085041  -0.9086185   0.1800375
H    1.5707240  -1.2726090  -0.5035347
H    0.3504849  -1.5859120   0.3353938
O   -0.9896911  -2.6661698   0.6779249
H   -1.7977477  -2.2404341   0.3921892
H   -0.9445009  -3.4685195   0.1582673
O   -1.3249885  -0.5523459  -4.1447485
H   -1.7893589  -0.6023558  -4.9800391
H   -1.9570127  -0.1612324  -3.5418995
O   -1.1183922   2.9675452   0.8403433
H   -2.0406301   2.8598095   0.6085644
H   -0.6409791   2.5361504   0.1319461
O    1.0936790   0.6468629  -3.5627561
H    1.4776430   1.2188679  -4.2270098
H    0.2913594   0.3158139  -3.9659201
O   -0.5353760   1.6904403   2.9600656
H   -0.7621775   2.2082013   2.1646599
H   -1.2651255   1.0951520   3.2155714
H    0.2976064   1.1974203   2.8365455
55
   Energy =    -1052.2978218130  kJ/mol
O   -2.4835950   1.0378708   0.0855089
H   -2.2606602   1.1813887   1.0050490
H   -1.7083838   0.6178188  -0.2865868
O    0.4943987   3.7792616  -1.8611458
H    1.1000828   3.0681618  -2.0693172
H    0.6807399   4.4524075  -2.5153651
O    1.1922992   2.1526436   2.2258775
H    1.7993108   2.3491984   2.9391477
H    1.0345350   2.9976954   1.8053431
O    1.5264562  -2.2155802   0.9574807
H    0.8234360  -2.1047004   1.5972616
H    2.1525030  -2.7978753   1.3874215
O   -0.4153978  -0.0379005  -1.1916911
H    0.3796548   0.1647530  -0.6990714
H   -0.4728591  -0.9929757  -1.1721757
O    0.4472242   4.3424417   0.8730029
H    0.6674161   5.2548482   1.0597681
H    0.5383975   4.2630994  -0.0763356
O   -2.5961358  -2.9768116   0.6570831
H   -3.2478129  -2.3744476   0.2988571
H   -3.0989194  -3.7499298   0.9127158
O   -3.4173248  -0.9568620  -3.2934102
H   -2.7021548  -1.5889913  -3.3626618
H   -3.6881606  -1.0004702  -2.3765692
O    2.0922230   1.5660222  -2.3210117
H    2.9472826   1.6205144  -2.7473390
H    2.2677380   1.1332212  -1.4857100
O   -0.6663429  -1.8147833   2.4295541
H   -1.4141409  -2.1727302   1.9515128
H   -0.8895575  -0.8948762   2.5702571
O   -4.1013112  -0.9912085  -0.5303953
H   -5.0361849  -0.8527352  -0.3797715
H   -3.6853380  -0.1919951  -0.2077881
O    1.9607105   0.4197551   0.1542152
H    1.8241009   0.9675111   0.9269717
H    2.0392301  -0.4688185   0.5008026
O   -2.2317994   2.9061721  -1.9825229
H   -2.4049462   2.4443556  -1.1624029
H   -1.3413950   3.2430489  -1.8848231
O   -0.9056560  -2.2820977  -3.6628425
H   -0.6092839  -2.6913361  -2.8501071
H   -0.8095952  -2.9663723  -4.3249541
O    0.2523315   0.3149272  -4.1726873
H    0.7662625   0.6091212  -3.4209054
H    0.0646869  -0.6054768  -3.9896643
O   -0.3844577  -2.8174454  -1.0430823
H   -1.1221773  -3.0559830  -0.4820823
H    0.3797970  -2.8692850  -0.4694286
O   -1.2785013   0.9729716   2.6476037
H   -0.4499998   1.4509312   2.6161205
H   -1.6945229   1.2670536   3.4577228
O   -2.1254281   1.1804770  -3.8563842
H   -1.2037380   0.9112903  -4.0301986
H   -2.6912109   0.4077176  -3.6695197
H   -2.1731477   1.8372224  -3.1362496
55
   Energy =    -1051.6378675520  kJ/mol
O    1.3699326  -2.2870422   0.8812505
H    0.9786368  -2.0682057   0.0357628
H    1.7745396  -3.1433657   0.7439386
O    2.2008480  -0.0937222  -3.9578849
H    1.7756451  -0.9334126  -4.1310144
H    2.3925768   0.2615494  -4.8255677
O    3.6365991  -3.5208723  -2.4003711
H    3.9227485  -2.6237364  -2.2297342
H    4.3791045  -3.9290260  -2.8452840
O   -2.3322097  -2.3832070  -1.6354040
H   -2.4301783  -3.0035731  -0.9133241
H   -2.1531769  -2.9307962  -2.3995667
O    0.2695872  -1.3625935  -1.3561495
H   -0.6511128  -1.6199529  -1.4000685
H    0.6648791  -1.7514188  -2.1361562
O    4.0284805  -0.7961923  -2.0175578
H    3.5033040  -0.4349100  -2.7313617
H    4.8867008  -0.3851356  -2.1192514
O   -2.1745199  -4.0134449   0.6143066
H   -2.8640532  -4.5123215   1.0519336
H   -1.8422166  -3.4210664   1.2884827
O   -1.3874584   0.5059090   0.9322796
H   -2.0527765   0.3783471   0.2563129
H   -1.3011795  -0.3513521   1.3488256
O   -3.2293414   0.1270190  -1.1959447
H   -4.1636191   0.2321003  -1.0172429
H   -3.1364152  -0.7891867  -1.4562966
O   -0.3214899  -5.3565892  -1.1145698
H    0.5809237  -5.2022833  -0.8358392
H   -0.8561022  -4.9876068  -0.4117947
O   -0.9650548  -2.0732408   2.1413505
H   -0.9631196  -2.0248257   3.0971242
H   -0.0480001  -2.2133662   1.9063463
O    1.2719396  -2.6137841  -3.6522717
H    0.5275840  -3.1995444  -3.7889133
H    1.9882726  -3.1927003  -3.3923210
O    2.8565277   0.0341925   0.5044061
H    3.2915206  -0.1766170  -0.3215429
H    2.5056462  -0.8017206   0.8109721
O   -1.9765958   1.5205140  -3.3133007
H   -2.4742093   2.2851254  -3.6024401
H   -2.5081109   1.1382434  -2.6152949
O    0.6394305   1.8621173  -2.5498508
H   -0.2795112   1.8076032  -2.8114338
H    1.0637044   1.1393739  -3.0118951
O   -1.0240513  -4.1644937  -3.4079638
H   -0.7741056  -4.7161642  -2.6669927
H   -1.3841695  -4.7750281  -4.0509364
O    2.3382447  -4.6840194  -0.2276611
H    2.9065734  -4.3760384  -0.9333532
H    2.8424584  -5.3743634   0.2025076
O    0.7913863   1.4579785  -0.0578858
H    1.5759618   0.9238367   0.1686521
H    0.7246788   1.5991289  -1.0211160
H   -0.0243297   1.0589454   0.2992773
55
   Energy =    -1051.4696214706  kJ/mol
O   -3.3845656   0.8339035   0.7047873
H   -2.6237384   0.5994806   0.1737138
H   -3.0401593   0.9172549   1.5937689
O    0.6556802   3.4841036  -2.1795178
H    0.0502724   3.9365923  -1.5925028
H    1.1682825   4.1848058  -2.5821425
O    0.1356653   2.7185650   1.5427095
H    0.6936129   3.1125758   2.2130089
H   -0.3796362   2.0640542   2.0138054
O    1.6672480  -1.4583255   0.2415571
H    1.6795807  -0.5260884   0.0256101
H    2.4724354  -1.6000623   0.7389857
O   -1.4893568   0.2821804  -1.0508041
H   -0.5789431   0.5127071  -0.8668050
H   -1.4560829  -0.6384707  -1.3099288
O   -1.2201357   4.2905023  -0.2792096
H   -0.8520241   3.8428662   0.4823461
H   -1.3839209   5.1835206   0.0233528
O   -2.6589839  -3.0911735   0.5527129
H   -2.9220680  -3.9347994   0.9200457
H   -3.4791728  -2.6098535   0.4456031
O   -3.8943857  -0.9195147  -2.7855035
H   -3.1227896  -1.4851493  -2.7620847
H   -4.3133645  -1.0498903  -1.9350271
O   -1.6016663  -2.3328419  -1.8995006
H   -0.7190030  -2.6196618  -2.1329340
H   -1.8345172  -2.8668052  -1.1402148
O   -0.6383429  -1.6242581   1.9740821
H    0.1035704  -1.6382723   1.3697480
H   -1.3246181  -2.1155131   1.5229213
O   -4.7094018  -1.3540356  -0.0650323
H   -5.6373448  -1.4308516   0.1560388
H   -4.4289799  -0.5415061   0.3556942
O    1.1255682   1.0631651  -0.5248706
H    1.3633030   1.4449761  -1.3695917
H    1.0074571   1.8160259   0.0540090
O   -3.6716041   2.9728094  -1.0513320
H   -2.8863861   3.4818046  -0.8508130
H   -3.7435028   2.3483274  -0.3297337
O    1.3565497   0.1590768  -3.2588197
H    1.9691180   0.2379163  -3.9898435
H    1.3420814  -0.7764470  -3.0577300
O   -0.8032460   1.8312956  -3.9397418
H   -0.2727304   1.0520749  -3.7747586
H   -0.3869779   2.5192539  -3.4208144
O    1.1951975  -2.4849741  -2.2670774
H    1.7361606  -3.2127780  -2.5728745
H    1.5038733  -2.3137931  -1.3775452
O   -1.4173084   0.8043566   2.7171702
H   -1.1066517  -0.0701193   2.4834277
H   -1.5064966   0.7806442   3.6697113
O   -3.2129221   1.5430105  -3.1374145
H   -2.2827110   1.6276984  -3.4197632
H   -3.4542507   0.6095237  -2.9872528
H   -3.3949053   2.0875662  -2.3484108
55
   Energy =    -1051.4293955729  kJ/mol
O   -0.0929242   0.4625907  -2.5521762
H    0.8585703   0.3715558  -2.5050375
H   -0.2978111   0.3621968  -3.4815813
O    3.1266181   1.7397340  -0.2459187
H    3.0590533   1.3927009  -1.1352186
H    3.7037328   1.1259143   0.2079704
O    4.4170330  -0.3735570   1.1051837
H    4.2240975  -1.0549535   0.4615021
H    5.3691144  -0.3953543   1.1996134
O    3.3428540  -4.4363527  -1.9568696
H    2.8392570  -4.2181367  -2.7408486
H    4.0331678  -5.0205281  -2.2700106
O    0.9481961  -2.5078842   0.2044182
H    0.2295271  -2.4044328  -0.4190111
H    1.0115457  -3.4526872   0.3429292
O   -1.1160139  -1.7442002  -1.3986667
H   -1.7566717  -1.4851659  -0.7366169
H   -0.7873043  -0.9173323  -1.7509319
O    1.8772989  -3.6024790  -4.0499332
H    0.9363330  -3.5017271  -3.9075130
H    2.1522075  -2.7703967  -4.4345312
O   -2.1525709  -0.2268992   0.8194336
H   -2.9826376  -0.2468003   1.2952955
H   -1.4881086  -0.3871913   1.4892452
O    0.4160204  -0.5953931   2.0236920
H    1.0181569  -0.6501845   2.7655012
H    0.6538536  -1.3361339   1.4663862
O    1.3779587  -5.1685711  -0.0739345
H    1.5954780  -5.8750963   0.5338145
H    2.1188030  -5.1358360  -0.6788554
O    2.7532485  -0.9694835   3.3684479
H    3.4211787  -0.7455462   2.7207036
H    3.1419733  -0.7253570   4.2081779
O    2.3997840  -0.9578771  -5.1080689
H    1.4987457  -0.7533898  -5.3574005
H    2.9001163  -0.8642861  -5.9184760
O    2.6057312   0.1369122  -2.4901542
H    2.8820729  -0.6679299  -2.0523008
H    2.8002764  -0.0140900  -3.4149254
O    3.3381800  -1.8930542  -0.8512863
H    3.6569559  -2.7051314  -1.2446866
H    2.4871452  -2.1243785  -0.4796949
O   -0.9532676  -2.9671128  -3.8369477
H   -1.2266546  -2.7138322  -2.9554944
H   -1.5553367  -3.6693340  -4.0824051
O   -1.0521492   2.1247480  -0.5623609
H   -1.6803138   1.4989738  -0.2022677
H   -0.7878723   1.7444737  -1.3998574
O   -0.3690208  -0.6070196  -5.1563023
H   -0.9366645  -0.3442366  -5.8805792
H   -0.7189901  -1.4508550  -4.8711453
O    0.9168405   1.6829877   0.9796033
H    1.7631019   1.7052999   0.4942896
H    0.1717344   1.9415914   0.4050369
H    0.7642864   0.8091647   1.3862312
55
   Energy =    -1051.0412265769  kJ/mol
O   -2.4673167  -0.9495180   2.0371887
H   -2.6278401  -0.0701028   2.3788206
H   -1.8436785  -1.3355906   2.6519039
O    1.2615680  -3.3270492   2.1054746
H    1.1614479  -2.8885589   1.2607536
H    2.1155181  -3.0377276   2.4262758
O   -0.8848415  -2.5233449   3.6216675
H   -0.7129408  -2.2063268   4.5081216
H   -0.0186752  -2.5995261   3.2219129
O    3.2103229  -1.1761758   2.2470274
H    2.4986390  -0.6836168   2.6553691
H    3.9760825  -0.9844487   2.7880489
O    0.8911375  -2.3356011  -0.4127034
H    0.1465313  -1.7348667  -0.3896611
H    1.6407930  -1.7804440  -0.6264052
O   -1.3100017  -0.7863157  -0.3902006
H   -1.8893230  -1.2626028  -0.9846657
H   -1.7379162  -0.8492335   0.4634866
O   -0.4813620   1.2638028   4.9881359
H   -0.2001857   2.0793400   5.4024912
H   -1.2725899   1.5006618   4.5047028
O   -2.7457445  -3.0517683  -1.4142323
H   -3.3347570  -3.2324055  -2.1465476
H   -2.0067350  -3.6447309  -1.5488115
O   -0.3656530  -4.5078019  -1.3502544
H    0.2668795  -3.7971826  -1.2464562
H   -0.0134262  -5.0403214  -2.0631433
O    2.8097263  -0.2941364  -0.3367770
H    3.1591846  -0.5384598   0.5199821
H    3.5836013  -0.0979858  -0.8645020
O   -0.2297072  -5.5734211   1.2979528
H   -0.3250467  -5.3532413   0.3715174
H    0.5115011  -5.0458961   1.5949020
O   -0.8941087   3.2207934   1.6753531
H   -1.0917416   4.0197647   1.1870526
H   -0.3567119   2.7011493   1.0778366
O   -0.2879906  -1.3412584   5.9917280
H   -0.4377708  -0.4056701   5.8572232
H   -0.6836732  -1.5276601   6.8429277
O    0.8666031  -0.0518598   2.8480469
H    0.5697017   0.4805254   3.5857914
H    0.6429844   0.4646628   2.0740635
O    0.4564509   1.2106454   0.3522763
H   -0.1561301   0.6728520  -0.1490958
H    1.3156550   0.9983345  -0.0117892
O   -3.7561260  -3.3301936   1.2124940
H   -3.4916278  -3.3475118   0.2929332
H   -3.6047860  -2.4265061   1.4887120
O   -2.5299347   1.6669338   3.1618610
H   -3.3763800   2.0734035   3.3466962
H   -2.0977846   2.2746833   2.5620794
O   -2.0867843  -4.5522927   2.6981776
H   -1.4162687  -5.0189959   2.1645273
H   -1.6769201  -3.8763128   3.2702336
H   -2.7821799  -4.1648327   2.1338325
55
   Energy =    -1051.0247906039  kJ/mol
O   -0.4688326   2.9712533  -0.0608897
H    0.0986667   3.5325894   0.4670284
H    0.1333757   2.3911712  -0.5264015
O   -4.9341914  -0.3794612   0.0998566
H   -4.1997725  -0.9364388   0.3572591
H   -5.6721885  -0.9820122   0.0096135
O   -1.3735520  -0.4563036  -1.7510932
H   -2.0926256   0.1154611  -2.0191781
H   -1.6888958  -0.8804070  -0.9532550
O   -0.4287356  -2.2035342   2.5454273
H    0.2441437  -1.6343662   2.1724227
H   -0.0172075  -3.0665568   2.5865108
O   -1.4945026   1.1749406   1.7336811
H   -1.3011592   1.9155983   1.1593154
H   -1.4277844   1.5336002   2.6184202
O   -3.7822186   1.1320196  -1.9375602
H   -4.2808318   1.1837087  -2.7527684
H   -4.3303936   0.6079815  -1.3538313
O    1.8250358   1.9191280   3.2791025
H    1.7531824   1.1907943   2.6624840
H    2.6949991   1.8212876   3.6656802
O   -1.9630229   4.1065920   3.2657615
H   -1.1010141   4.2727981   2.8847526
H   -1.8125338   3.4108329   3.9053891
O   -0.7920693   1.8035938   4.3282714
H   -1.0040764   0.9693676   4.7465666
H    0.1613051   1.7950400   4.2454735
O    0.9358712  -0.0321272   1.5793811
H    1.2237715   0.0245688   0.6684749
H    0.0793188   0.3946123   1.5872996
O    0.6936260   4.2124829   2.1464671
H    1.2037468   5.0160441   2.2460533
H    1.2282353   3.5359055   2.5615421
O   -2.4584769  -1.1822148   0.7669251
H   -2.1990550  -0.3632810   1.1887059
H   -2.0090730  -1.8628237   1.2675835
O   -3.0803052   3.5934361  -0.7486347
H   -3.3923481   2.8038714  -1.1902999
H   -2.1301247   3.4865199  -0.7089202
O   -3.7889633   0.6458145   4.4802341
H   -3.1571151  -0.0654676   4.5836602
H   -4.3927468   0.5391299   5.2150233
O   -5.1241878   1.5163320   2.2235264
H   -5.1079648   0.8774286   1.5112128
H   -4.6542914   1.0893386   2.9395748
O   -1.4689354  -0.9374179   4.8244290
H   -1.0912180  -1.4445283   4.1060837
H   -1.3226295  -1.4764474   5.6015345
O    0.8914020   0.7665842  -1.0854798
H    0.1295004   0.3087164  -1.4400420
H    1.5419289   0.7283213  -1.7863378
O   -3.9141742   3.6649573   1.6431845
H   -3.6092640   3.6578722   0.7162729
H   -4.3821368   2.8389403   1.8687783
H   -3.1754386   3.8331932   2.2581252
55
   Energy =    -1050.8173046598  kJ/mol
O   -2.2396792   0.3072596  -2.9281954
H   -1.7281313  -0.0258699  -3.6652128
H   -2.0998942   1.2538009  -2.9474538
O   -1.5754341   3.0194746  -2.8689476
H   -0.6931181   3.0133726  -3.2395316
H   -2.0447998   3.6803098  -3.3777147
O    0.6249732   0.2417904   2.6913646
H    0.8174302   0.8386895   1.9685071
H    1.2022074   0.5279575   3.3990088
O    3.8920111   0.0142424   0.2953701
H    4.8183094   0.1808929   0.4687204
H    3.6591665   0.6419401  -0.3884648
O    0.4257839  -2.1634345   1.2989965
H    1.2092887  -2.4504968   0.8304171
H    0.7140677  -1.4049672   1.8064126
O   -0.6640651  -0.6843865  -0.9211108
H   -1.0022772  -1.4213511  -0.4128322
H   -1.3811936  -0.4496780  -1.5097447
O    2.4282878   1.3309428  -1.6693315
H    2.1343125   0.5106229  -2.0649387
H    2.2582339   1.9942255  -2.3379039
O   -2.7361484  -2.5998227  -0.2896397
H   -2.9361127  -3.4192260  -0.7417942
H   -2.6431269  -2.8494975   0.6295234
O   -1.9407168  -2.8074273   2.3087023
H   -1.0038443  -2.8595483   2.1205413
H   -2.0815234  -3.4481891   3.0054441
O    2.7812707  -2.4293885  -0.3656178
H    3.3976463  -3.1584968  -0.2997892
H    3.2883451  -1.6619390  -0.1015193
O   -2.1765427   0.0045726   2.8003354
H   -1.2416915   0.1979922   2.8673684
H   -2.2182788  -0.9463019   2.7006002
O    0.9322332   2.4404022  -3.9475804
H    0.7253291   1.5924889  -4.3401169
H    1.3111066   2.9501600  -4.6634387
O   -1.6892904   3.0347530  -0.0018215
H   -0.8284829   2.6383381   0.1312833
H   -1.7486297   3.1675401  -0.9477061
O    0.5022778   1.4393546   0.3154912
H    0.0616194   0.6777407  -0.0608275
H    1.2602855   1.5821676  -0.2509716
O    1.4482157  -1.0930551  -2.4785313
H    2.0556515  -1.7506250  -2.1401902
H    0.7093603  -1.1136082  -1.8706485
O   -4.1426607  -0.2677486  -0.8954812
H   -3.8419100  -1.1462393  -0.6638470
H   -3.7340695  -0.0897912  -1.7423789
O    0.1191361  -0.1354429  -4.6239698
H    0.6650827  -0.6835979  -4.0606585
H    0.1897829  -0.5362714  -5.4901088
O   -3.3115579   1.3181036   0.9308310
H   -3.6367931   0.7230109   0.2292098
H   -2.8836207   0.8170131   1.6505279
H   -2.7138487   1.9993086   0.5690450
55
   Energy =    -1050.8115190179  kJ/mol
O    0.6766971   2.0000349   1.5559356
H   -0.1432028   1.9742951   1.0630331
H    0.5385869   1.3935131   2.2831963
O   -1.7396591  -0.8073751  -2.7924844
H   -0.9422844  -1.1016629  -2.3526667
H   -1.8684807  -1.4365390  -3.5019977
O   -1.3414021  -1.6463088   0.9898943
H   -2.0814297  -1.2359370   0.5428983
H   -1.6418479  -2.5333748   1.1866112
O   -5.3015865   3.3731048  -0.4747773
H   -6.1637332   3.7882618  -0.4888845
H   -5.3641908   2.7134670   0.2157369
O   -1.3676127   2.0825512  -0.1045023
H   -1.9686073   1.3408868  -0.1722564
H   -1.9370145   2.8430043   0.0110138
O    0.4549039  -1.3116305  -1.1251360
H   -0.0141662  -1.5295314  -0.3199381
H    1.0963156  -2.0145469  -1.2268743
O   -2.0564396   4.6428447   2.8155265
H   -1.1181293   4.7483761   2.6596797
H   -2.2531442   5.2583856   3.5214075
O   -0.2058192   5.0274708  -0.8571754
H   -1.1514520   5.0160303  -0.7105501
H    0.1735895   4.9841078   0.0203324
O   -2.7722354   4.4393064   0.1502972
H   -2.7864742   4.6728020   1.0782672
H   -3.6936472   4.3289120  -0.0835073
O   -3.0574321   1.9635758   3.0414111
H   -2.6748496   2.8400385   3.0054263
H   -2.3041715   1.3736880   3.0633658
O    0.5379267   4.6458380   1.8889347
H    0.7771584   3.7195471   1.9135254
H    1.2979885   5.0996821   2.2525045
O   -3.0727174  -0.1071060  -0.3340645
H   -3.1837902  -0.1612762  -1.2830532
H   -3.9012180   0.2506479  -0.0155521
O    1.7863214   1.2509120  -0.9100023
H    1.3797802   0.3922407  -1.0251510
H    1.6348080   1.4666920   0.0099618
O   -4.1909358   1.7088740  -2.4394877
H   -4.6518300   2.3452829  -1.8932172
H   -4.7198829   1.6475492  -3.2346641
O   -1.5581956   1.9165651  -3.4486111
H   -1.4886122   0.9665570  -3.3564484
H   -2.3924902   2.1372874  -3.0349861
O   -4.9028705   1.2994398   1.2401259
H   -4.2537949   1.5617343   1.8926239
H   -5.6003139   0.8857135   1.7483133
O   -0.8185709   0.1507633   3.0795470
H   -0.6955480  -0.2845628   3.9228784
H   -0.9792545  -0.5627764   2.4623816
O    0.4479878   2.9821626  -2.2726336
H   -0.3344705   2.5760300  -2.6909647
H    0.1989404   3.7521317  -1.7273735
H    0.9518834   2.3278162  -1.7529168
55
   Energy =    -1050.7940105740  kJ/mol
O   -0.1555517   2.8007698   1.1919873
H   -0.5994867   3.6443365   1.1073227
H    0.6910929   3.0134830   1.5841572
O   -2.2842499   0.3565975  -3.4843986
H   -1.5567279   0.8020472  -3.9181469
H   -2.9246392   0.2095119  -4.1801850
O   -2.2165527   1.8356327  -1.1315419
H   -2.4738955   1.3397677  -1.9085514
H   -2.9910186   1.8200379  -0.5695715
O    0.0226301   4.4860809  -3.9883505
H   -0.2188032   5.0721742  -4.7053273
H   -0.6712025   4.6021940  -3.3395320
O    0.8798009   2.1587884  -1.2994949
H    0.3132056   2.3256280  -0.5465104
H    0.2799752   1.8973876  -1.9978716
O   -1.0139694  -1.3215153  -1.6925398
H   -1.5595221  -0.9185252  -2.3676860
H   -1.4129591  -2.1781352  -1.5413415
O    2.0036577   5.7983896   0.0525591
H    2.4992653   6.6159627   0.0101495
H    2.1078422   5.4093457  -0.8155663
O    3.6250736   1.4754763   0.1875436
H    3.2584697   2.2223436   0.6604518
H    3.7336867   1.7895901  -0.7098899
O    2.1141511   4.3106562  -2.1719041
H    1.6164900   4.6403142  -2.9199083
H    1.5893779   3.5843223  -1.8358930
O   -1.7429565   4.5179825  -2.0023082
H   -1.9394339   3.6240547  -1.7227713
H   -1.4378197   4.9561364  -1.2081016
O    2.4920635   3.6162993   1.6977126
H    2.9574886   3.7783082   2.5180685
H    2.4847642   4.4644280   1.2544568
O   -0.0283062   1.7033550  -3.9285350
H    0.8239062   1.3512541  -4.1846802
H    0.0060671   2.6248641  -4.1844463
O   -0.4089173   0.0183334   0.8337412
H   -0.5491142   0.9503612   0.9996337
H   -0.8753128  -0.1525937   0.0157495
O    2.5398131   0.5819073  -4.0333953
H    3.1226002   1.1867785  -3.5747655
H    3.0484571   0.2837894  -4.7872244
O    1.7701745  -1.4631731  -2.2143714
H    2.0495434  -0.8064199  -2.8519289
H    0.8148163  -1.4607794  -2.2703742
O    4.0076828   2.4060227  -2.5310746
H    4.9047243   2.6729067  -2.7309265
H    3.5050838   3.2201822  -2.5508175
O   -0.7401782   5.4993607   0.4826330
H   -1.1885551   6.2142892   0.9339495
H    0.1629118   5.8024600   0.3909237
O    2.0016788  -0.5074197   0.1402024
H    2.5847411   0.2749732   0.1494381
H    1.1051899  -0.2852018   0.4550237
H    1.9749633  -0.9192284  -0.7440405
55
   Energy =    -1050.7146655476  kJ/mol
O   -2.0905413  -1.1783421  -0.7851361
H   -2.5772196  -0.7597175  -0.0753834
H   -1.4867297  -0.5027519  -1.0930984
O   -1.7958203   2.9671318  -4.1734363
H   -1.3887031   3.2706488  -3.3622740
H   -1.1283340   2.4198802  -4.5867510
O   -3.7351505   2.5792514  -0.7920591
H   -3.9117319   2.1926370  -1.6494968
H   -4.4300231   3.2264135  -0.6729604
O    0.8977457   3.2575171   0.5897912
H    1.0188612   3.9181993   1.2714665
H    0.5446541   2.4976465   1.0521485
O   -0.3862087   0.5493509  -1.9115698
H   -0.5798848   1.4677547  -1.7248209
H    0.4723663   0.3999762  -1.5161113
O   -3.8406917   1.5132190  -3.3216537
H   -4.6070414   1.6734014  -3.8720182
H   -3.1458691   2.0375518  -3.7193318
O    1.1624556  -1.3381634   1.4197185
H    1.6164626  -1.7255330   2.1678320
H    0.6868801  -2.0680121   1.0234860
O    1.0819357  -2.3077478  -2.6112016
H    1.6356440  -1.6421920  -2.2034102
H    0.6246061  -2.7208680  -1.8790592
O    2.0651640  -0.2468263  -0.9601037
H    2.6464642   0.5119982  -0.9139867
H    1.9978161  -0.5527905  -0.0558353
O   -0.2193553   1.1492444   1.7883313
H    0.1728900   0.2810227   1.6978555
H   -1.1441731   1.0175676   1.5804264
O   -0.2666075  -3.0256754  -0.2096842
H   -1.0661462  -2.5142358  -0.3322341
H   -0.5747776  -3.9153484  -0.0383234
O   -1.0545405   3.2043607  -1.4391347
H   -1.9142765   3.1976014  -1.0188258
H   -0.4532034   3.4881218  -0.7508582
O   -2.9244520  -1.1733020  -3.4355559
H   -3.2776108  -0.2873692  -3.5146331
H   -2.8600736  -1.3226455  -2.4924742
O    2.2920321   2.5020138  -3.6826818
H    2.5111012   2.4876410  -2.7512027
H    2.3512058   3.4249122  -3.9288697
O    0.3070100   1.1996797  -4.9779157
H    0.7067169   1.1962004  -5.8474406
H    0.9857760   1.5530511  -4.4032361
O    2.9945690   2.3917225  -0.9558097
H    2.3630743   2.7806393  -0.3509879
H    3.8347454   2.7749805  -0.7046759
O   -2.9836097   0.6954918   1.0825444
H   -3.3742421   1.3649268   0.5211939
H   -3.5991938   0.6027720   1.8093941
O   -0.5142941  -1.1851683  -4.2588734
H   -0.2095291  -0.2831766  -4.4726837
H    0.0806745  -1.6177447  -3.6177216
H   -1.4365636  -1.1815270  -3.9401393
55
   Energy =    -1050.6427820413  kJ/mol
O   -0.3258355  -3.9771131  -1.3561284
H    0.1018395  -3.9991568  -2.2119668
H   -1.1474774  -4.4502191  -1.4862306
O   -2.8678311  -4.9454151  -1.8926154
H   -3.1697950  -5.8534314  -1.9058656
H   -2.9438092  -4.6540114  -2.8009999
O   -3.5519245   0.8025709   1.6984596
H   -4.4326485   1.1085071   1.9142825
H   -3.6646197   0.2938914   0.8957167
O   -3.5622351   0.7882485  -2.8409312
H   -4.3121329   1.3114871  -3.1232889
H   -3.3912764   0.1983631  -3.5748655
O   -1.1675848   2.1104482   0.8942627
H   -1.1209457   1.9673797  -0.0508339
H   -2.0689798   1.8880759   1.1264025
O   -0.6490388  -1.2661036  -1.0629449
H    0.0349957  -1.0194803  -0.4407512
H   -0.6057290  -2.2213680  -1.1009641
O   -2.6657996  -0.9085942  -4.6638110
H   -1.7374518  -0.8441413  -4.4405004
H   -2.8665698  -1.8412417  -4.5882390
O    1.3651020  -1.1559873   0.8670514
H    2.2922334  -1.0004770   0.6879002
H    1.1365470  -0.5054306   1.5306702
O    0.2342558   0.5973485   2.5470659
H    0.6690013   1.1370088   3.2070768
H   -0.1874394   1.2267159   1.9623257
O   -1.0675175   1.7946274  -1.9679193
H   -0.9149585   2.6896700  -2.2703690
H   -1.9305807   1.5682619  -2.3139421
O   -2.0371366  -0.9209467   3.2853922
H   -1.2064695  -0.4601001   3.1693582
H   -2.6858141  -0.3553582   2.8668489
O   -2.5035189  -3.8236898  -4.4138489
H   -1.5487138  -3.8001559  -4.4742200
H   -2.7851308  -4.2419110  -5.2272597
O   -3.7141073  -3.2610254   0.2772425
H   -3.5281718  -3.8615235  -0.4443400
H   -3.7214626  -2.3940553  -0.1279242
O   -3.2884827  -0.6801582  -0.5381036
H   -2.3435543  -0.7753179  -0.6560282
H   -3.5854646  -0.2337971  -1.3308297
O   -0.0476290  -0.7636891  -3.6456300
H    0.3780942   0.0681502  -3.8521598
H   -0.2132822  -0.7211693  -2.7040344
O    0.3321975  -3.7297114   1.3564489
H    0.2830941  -4.0199809   0.4458536
H    0.8172726  -2.9055717   1.3197463
O    0.2408407  -3.4428537  -4.1002085
H    0.9401126  -3.7461693  -4.6788879
H    0.3504087  -2.4926560  -4.0690542
O   -2.0195481  -3.2045494   2.1926354
H   -2.6676964  -3.2473656   1.4644486
H   -1.1220898  -3.4288463   1.8820792
H   -2.0355463  -2.3327451   2.6306844
55
   Energy =    -1050.3422673324  kJ/mol
O    1.1134212   1.5889879  -3.2160058
H    1.8167278   1.0260223  -2.8930803
H    0.6188762   1.0335476  -3.8183035
O    2.9575341  -0.2016954  -2.2051223
H    2.3787969  -0.7456597  -1.6712522
H    3.2808280  -0.7915973  -2.8858191
O    4.0624905   3.7449378   2.8071587
H    4.9234695   3.7130422   3.2237509
H    3.8750916   2.8359712   2.5736790
O    1.6318506  -1.0508962   2.0493917
H    1.5497787  -1.4265234   1.1730243
H    1.9555985  -1.7712715   2.5898526
O    0.5107377   2.5803915   1.2367364
H   -0.0356268   2.0195321   1.7869854
H    0.1939729   2.4255295   0.3470572
O   -0.5455511   2.2931881  -1.2333993
H    0.0614625   2.0597009  -1.9354459
H   -0.8147973   3.1886900  -1.4369528
O    1.1029154  -1.5001226  -0.6138122
H    0.3266018  -0.9405029  -0.6175774
H    0.8170022  -2.3099025  -1.0361408
O   -0.2963586   5.0715313  -1.6293138
H   -0.0594847   5.3397418  -0.7417299
H   -0.8112691   5.8020940  -1.9713614
O    0.6316170   5.2863205   0.9888156
H    0.2897278   5.8491160   1.6832393
H    0.4943555   4.3960845   1.3120652
O   -0.8003966   0.2991553   2.2951918
H   -1.3268476   0.1592320   3.0820348
H   -0.0284256  -0.2520907   2.4218402
O    3.4658915   5.3947970   0.6791344
H    3.7769219   4.8922552   1.4318383
H    2.5185513   5.4505764   0.8027723
O    0.1409857  -0.7255336  -4.3667745
H   -0.2253997  -0.9287475  -5.2271914
H   -0.3672481  -1.2602810  -3.7571887
O    4.4508374   1.6868989  -0.7250330
H    3.9905701   1.5525923   0.1031982
H    4.0942236   1.0177870  -1.3089570
O    2.9987735   1.4565687   1.6003766
H    2.7956966   0.5641391   1.8799843
H    2.1447513   1.8596113   1.4452829
O   -1.3052125  -0.2057474  -0.4610195
H   -1.3037862   0.6955961  -0.7826235
H   -1.4205505  -0.1226437   0.4853642
O    2.0326704   4.2289085  -3.0573597
H    1.2658499   4.6111831  -2.6310925
H    1.7449631   3.3589207  -3.3333978
O   -1.1264062  -2.2409242  -2.2890186
H   -1.5862366  -1.6376082  -1.7055659
H   -1.7717877  -2.9180768  -2.4910047
O    3.9891367   4.0877511  -1.4147563
H    3.8106257   4.6215306  -0.6176371
H    4.1894731   3.1611811  -1.1834148
H    3.2511830   4.1427400  -2.0508272
55
   Energy =    -1050.0999216667  kJ/mol
O   -3.8622006  -0.4738246  -0.3751732
H   -3.1162695   0.0779590  -0.6096359
H   -4.4277597   0.0959380   0.1457537
O   -1.6222114   2.9134973  -3.7516458
H   -1.5336750   3.4052404  -2.9354342
H   -1.2383123   3.4832488  -4.4178710
O   -4.7770000   3.5341246  -1.1960875
H   -4.7550342   3.0805805  -2.0385046
H   -5.4154281   4.2364945  -1.3183061
O   -0.5745781   3.4197998   1.1964701
H   -1.2352408   3.0100217   1.7545543
H   -0.1833079   4.0982836   1.7463962
O   -1.7714967   0.9209862  -1.2660644
H   -0.9969743   0.8013832  -0.7168272
H   -1.9327861   1.8641823  -1.2512968
O   -4.2723764   2.1637897  -3.5783623
H   -3.3811465   2.4396691  -3.7915551
H   -4.7778801   2.3539876  -4.3683889
O   -0.9337446  -0.5370699   2.3172075
H   -0.5880984  -0.9103544   3.1277867
H   -1.3844969  -1.2655761   1.8906488
O   -1.1040394  -3.0748028  -1.6476852
H   -1.5045200  -2.8661742  -0.8039194
H   -0.1632684  -2.9892273  -1.4944593
O    1.5570596  -2.6340833  -1.1326511
H    2.2148044  -3.2355054  -1.4812405
H    1.8173751  -1.7751217  -1.4647236
O   -2.3869949   1.9361200   2.4569107
H   -3.2261013   1.8737777   2.0009884
H   -2.0493265   1.0406816   2.4615262
O   -2.3780207  -2.3512258   0.8069055
H   -3.0801948  -1.7885362   0.4810478
H   -2.8305028  -3.1049523   1.1850690
O   -1.9676569   3.7060448  -1.1823335
H   -2.8708137   3.9373829  -0.9663667
H   -1.4842180   3.8400152  -0.3673549
O   -4.2135265  -0.6875645  -3.1375371
H   -4.2450112   0.2442730  -3.3532658
H   -4.3207425  -0.7175538  -2.1870338
O    1.7994932   0.0846769  -1.8372993
H    2.6508794   0.4904203  -1.9996727
H    1.5098592   0.4593106  -1.0056665
O   -0.1810839   0.3823230  -3.8667956
H   -0.6576909   1.1841493  -3.6528526
H    0.4940367   0.3171044  -3.1916586
O    0.4628588   0.9345287   0.3818214
H    0.2142437   0.3583339   1.1043457
H    0.3425450   1.8186864   0.7277128
O   -4.8749165   1.7639575   0.9766760
H   -4.9692705   2.4082341   0.2753514
H   -5.6718636   1.8583663   1.4980335
O   -1.8280216  -1.5450833  -3.5311053
H   -2.7394963  -1.2226459  -3.3990686
H   -1.2032174  -0.8044890  -3.6465409
H   -1.5508219  -2.1325563  -2.8029422
55
   Energy =    -1049.2263229241  kJ/mol
O    2.6146539   2.5154611   1.2556550
H    2.3223764   2.1118815   2.0726915
H    3.5402897   2.2814547   1.1901524
O    1.1846016   1.9325499  -3.8897750
H    0.9628549   1.8330758  -4.8154016
H    1.8412565   1.2558453  -3.7262924
O    4.8827337   2.7341428  -2.2910579
H    5.6118072   3.1716277  -2.7302731
H    4.1389000   3.3230943  -2.4163533
O    3.2255066  -2.1133139  -2.2591464
H    2.3409637  -2.2042569  -2.6129322
H    3.6652779  -2.9284153  -2.5001072
O    1.4217211   1.0647258  -0.7781732
H    2.1187924   0.8331486  -1.3916183
H    1.8646347   1.5543842  -0.0854153
O    2.4571358   4.0507373  -2.6747651
H    2.4024734   4.8631685  -3.1775761
H    1.9619658   3.4151662  -3.1912022
O    1.9369892  -1.4197106   2.2222352
H    2.6791825  -1.3333414   1.6242880
H    2.1431778  -2.1903522   2.7508646
O   -1.1444702   1.3885256   1.7736203
H   -0.4472160   1.5308816   2.4134818
H   -0.9384570   0.5414953   1.3787160
O   -0.0998456  -0.7742816   0.4129408
H    0.5524741  -0.2133326  -0.0061851
H    0.4035737  -1.3136041   1.0224910
O    3.8721548  -1.1426639   0.3861262
H    4.2384501  -0.2735368   0.2239624
H    3.6011199  -1.4537448  -0.4773667
O    1.3291443   1.0794274   3.2423901
H    1.4166077   1.1495728   4.1928010
H    1.5515221   0.1692531   3.0474999
O    3.2552713   0.5493683  -2.8202081
H    3.5270186  -0.3681658  -2.8318577
H    4.0753831   1.0423083  -2.8035345
O    1.0873238   4.3580286  -0.1746101
H    1.6805825   3.9112850   0.4289755
H    1.5173260   4.2914389  -1.0269687
O   -1.3947949  -1.1793297  -1.8760306
H   -1.0821590  -1.2605500  -0.9751903
H   -2.2335901  -1.6400307  -1.8813602
O   -1.2515943   1.6370858  -2.4035964
H   -1.4088749   0.7114304  -2.2184581
H   -0.3858184   1.6565762  -2.8109089
O    0.8011515  -1.8057411  -3.4739544
H    0.0084232  -1.6842679  -2.9517691
H    0.5282328  -2.3707044  -4.1965768
O    5.0255243   1.5290442   0.2369201
H    5.0875648   2.0064109  -0.5901973
H    5.9126334   1.5533554   0.5951067
O   -1.0613300   2.9707418  -0.2275587
H   -1.1161391   2.3915320   0.5558298
H   -0.2494090   3.5117939  -0.2123125
H   -1.1292202   2.4565278  -1.0540940
55
   Energy =    -1049.1217390228  kJ/mol
O   -0.1414141   1.4460726  -1.1863090
H    0.0479539   1.6162286  -0.2637918
H    0.3990499   2.0762297  -1.6623889
O   -0.7501246  -0.6178278   2.0798854
H   -0.1909369   0.1315125   1.8758034
H   -0.2397054  -1.3796865   1.8062163
O   -0.2008670  -3.2498555   1.2784463
H    0.4066441  -3.7303516   1.8405006
H    0.2088680  -3.2654145   0.4137346
O    2.7407994  -3.7383186   1.4745906
H    3.3586591  -4.1488842   2.0791869
H    3.1149037  -3.8930234   0.6074322
O    0.6053698  -3.3150029  -1.3364699
H    1.4940589  -3.6499507  -1.4543377
H    0.6478832  -2.4091142  -1.6420996
O    0.6381663  -0.8404644  -2.4033492
H    0.3479119  -0.0909925  -1.8838347
H   -0.0173544  -0.9206040  -3.0959686
O    3.2015325   1.3731842   1.6494300
H    3.7374851   1.5045736   2.4313142
H    3.0059644   0.4363814   1.6472313
O   -1.8846616  -1.3631300  -3.5799652
H   -2.3126635  -1.3056577  -4.4339925
H   -1.9912056  -2.2777492  -3.3192521
O   -1.8250064  -3.8755130  -2.3659263
H   -0.8991271  -3.9314707  -2.1304109
H   -2.0165280  -4.7132785  -2.7870197
O    3.4128680  -3.6450138  -1.2681002
H    3.6313742  -2.7376043  -1.4795578
H    4.0192892  -4.1665428  -1.7935639
O   -2.8369706  -3.4505287   0.2840268
H   -2.6466483  -3.6437419  -0.6337408
H   -2.0266373  -3.6625607   0.7469023
O    4.0756920   1.7039656  -0.9811021
H    4.9643855   2.0487285  -1.0660359
H    3.9076154   1.7032884  -0.0389763
O    0.4775284   1.8858841   1.5000791
H    0.1236423   2.6211147   2.0001309
H    1.4190360   1.9113971   1.6696780
O    2.2028610  -0.9931088   1.0779514
H    2.4658655  -1.0352000   0.1587625
H    2.4094517  -1.8600786   1.4265700
O    3.1992893  -0.9477877  -1.5495731
H    3.6905060  -0.1267636  -1.5277383
H    2.4654855  -0.7727698  -2.1384296
O   -2.6987434   0.3722228  -1.4761975
H   -1.9195546   0.9271910  -1.4492456
H   -2.5525539  -0.2106118  -2.2210356
O    1.8766389   2.8805135  -2.3879854
H    1.9768256   3.8114505  -2.5859001
H    2.6853329   2.6432150  -1.9346040
O   -2.8511258  -0.9338335   0.7116718
H   -2.8016447  -0.4363475  -0.1263288
H   -2.9468565  -1.8914325   0.5503481
H   -2.0818542  -0.7455122   1.2817085
55
   Energy =    -1049.0040456602  kJ/mol
O    0.9000706   3.1044518   1.9212486
H    0.3644693   3.8961948   1.8751444
H    0.6085435   2.6636801   2.7191104
O    1.9977647  -1.0194567  -1.4113909
H    2.2182197  -1.7863638  -1.9396941
H    1.1545374  -1.2361454  -1.0140685
O    1.4265225  -0.9395126   2.6144582
H    2.1940000  -0.6731421   2.1086160
H    1.7245721  -1.6928131   3.1239247
O   -1.7816394   3.4819244  -3.1405591
H   -2.4729397   3.9787021  -3.5777859
H   -2.2369358   2.9824871  -2.4629760
O    0.1258959   1.7057362  -0.3439272
H    0.3865967   2.1711446   0.4506050
H    0.1399839   0.7814744  -0.0961511
O    3.3516002  -0.0875407   0.7992226
H    4.2643940  -0.3705250   0.8500028
H    3.0302387  -0.4600036  -0.0216607
O   -3.0867295   3.6070248   1.3209776
H   -2.9332823   2.8800944   1.9242001
H   -3.9421282   3.9529979   1.5748416
O    0.2382481   4.8109752  -1.6415392
H   -0.4557870   4.4226205  -2.1738429
H   -0.1451339   4.8904678  -0.7682979
O   -2.4693183   2.0495503  -0.9352759
H   -2.8434876   2.6394507  -0.2811611
H   -1.5420951   1.9932875  -0.7051824
O   -2.6023515   1.3700970   2.6866219
H   -2.7040331   0.6648587   2.0477548
H   -1.7334111   1.2300325   3.0623556
O   -0.8010359   5.0928108   1.0370007
H   -1.6733457   4.7286143   1.1862919
H   -0.8761843   6.0103860   1.2982663
O   -0.1257388  -1.0228292   0.2666174
H    0.1410745  -1.1987312   1.1686819
H   -1.0823282  -1.0315009   0.2933174
O    3.2868955   2.7914386   0.5565761
H    2.5964163   3.0138400   1.1807775
H    3.3643082   1.8392794   0.6135980
O   -0.3217555   1.4677562  -4.4800948
H   -0.3012011   1.5927769  -5.4286720
H   -0.8560354   2.1917568  -4.1541818
O    2.0716636   1.2786851  -3.1514853
H    1.2624477   1.3554262  -3.6565908
H    1.9184890   0.5390278  -2.5638664
O   -2.8395588  -0.3520170   0.3738500
H   -3.6051027  -0.8893830   0.1712875
H   -2.8932481   0.3822503  -0.2375585
O    0.0515323   1.1948317   3.7801775
H    0.1114410   1.2052048   4.7352454
H    0.5780919   0.4410278   3.5149120
O    2.3694683   3.3754338  -1.7675908
H    2.7301170   3.1677185  -0.8849966
H    2.2362657   2.5657597  -2.2956727
H    1.5459666   3.8946415  -1.7008528
55
   Energy =    -1048.7950771806  kJ/mol
O   -1.1126977   4.0331172   2.5212264
H   -0.5951873   4.6381024   1.9901641
H   -0.9828975   3.1797646   2.1079559
O   -3.0970297   0.6063456  -1.3220060
H   -2.1437565   0.5821211  -1.4028428
H   -3.4133160   0.0741909  -2.0518180
O   -1.0094525   4.0154503  -1.6641204
H   -1.0450900   4.4610533  -2.5102996
H   -1.9261263   3.9039695  -1.4128589
O    1.4983382  -1.6196731   1.1718659
H    1.8433458  -0.9575284   0.5732130
H    2.1609159  -2.3102086   1.1735034
O   -1.0664689   1.5780591   1.5292619
H   -0.8254264   1.4554908   0.6112604
H   -0.4593147   1.0188223   2.0134822
O   -3.5499069   3.2688152  -0.8221185
H   -4.3416329   3.6202097  -1.2289885
H   -3.5434866   2.3441803  -1.0688175
O    2.1189234   2.2184410   3.9291658
H    1.4334720   2.6861655   4.4058642
H    2.8953918   2.3016122   4.4823662
O   -1.6941801   0.8297459   4.7093775
H   -1.2966195   1.6744367   4.9198395
H   -0.9879987   0.3263667   4.3046942
O    0.5372855   0.0688442   3.1838946
H    0.9429623  -0.6554392   2.7077736
H    1.2732670   0.6073007   3.4741480
O    2.3843068   2.7029668   1.1166445
H    1.8008344   3.4255808   0.8859060
H    2.2904692   2.6121572   2.0646948
O   -0.2192656   3.2746311   4.9159174
H   -0.3475389   3.8724551   5.6521265
H   -0.5554572   3.7520983   4.1577278
O   -0.4675220   1.2911348  -1.1988441
H    0.4263727   0.9502642  -1.1741286
H   -0.3753075   2.1821685  -1.5356032
O   -3.8092132   3.4374066   2.0636934
H   -2.9822324   3.8684650   2.2785019
H   -3.8001826   3.3628206   1.1096459
O   -1.2112868  -2.0659196   0.4220566
H   -1.3683110  -3.0037508   0.3140413
H   -0.2938807  -2.0052718   0.6876488
O   -3.5086218  -0.6940603   1.1925329
H   -2.6933041  -1.1944308   1.2196935
H   -3.4814721  -0.2365227   0.3524297
O    2.1194991   0.5418294  -0.4253140
H    2.2554146   1.2932492   0.1515279
H    2.8935106   0.5281721  -0.9879604
O    0.5952659   4.8775442   0.4529274
H    0.0652332   4.7157589  -0.3272919
H    1.0297257   5.7123142   0.2789878
O   -3.6303473   1.0555984   3.0389726
H   -2.8907122   0.9804501   3.6710155
H   -3.6940298   1.9581148   2.6734670
H   -3.5591192   0.3898419   2.3291271
55
   Energy =    -1048.7401158137  kJ/mol
O   -2.4295665   4.0064028  -0.6840013
H   -2.1685245   3.6736420  -1.5424759
H   -2.3760157   3.2459474  -0.1054763
O   -4.7600504  -0.4611780   0.5452959
H   -5.2673515  -1.2723347   0.5681367
H   -3.8486085  -0.7463892   0.6067728
O   -2.3188086   1.8042780  -2.5445680
H   -3.2101713   1.5582125  -2.2980411
H   -2.3203598   1.7844756  -3.5013630
O   -1.1338471  -1.2362422   3.3716216
H   -0.3455427  -0.7025090   3.4693779
H   -0.8755580  -2.1044819   3.6803251
O   -2.5974769   2.0926538   1.1372521
H   -2.1784869   2.3577239   1.9558097
H   -2.3670123   1.1691547   1.0378202
O   -4.9017436   1.2714809  -1.5941595
H   -5.5841912   0.9716894  -2.1943607
H   -4.8986469   0.6224177  -0.8909108
O    0.5671773   4.1455772   2.1296564
H   -0.0120410   4.8158731   1.7676332
H    1.3811845   4.6104697   2.3223182
O   -3.2505409   4.9626404   3.1153085
H   -2.6387400   4.3194381   3.4728580
H   -2.7567173   5.4060936   2.4258603
O   -1.5008346   2.8724577   3.5214614
H   -0.5569612   3.0094126   3.4427366
H   -1.5860156   2.1171178   4.1028883
O    1.0176799   1.6187111   0.9971206
H    0.7871305   2.5404624   1.1114564
H    0.4820613   1.3271117   0.2596020
O   -1.4270840   5.7852110   1.0706917
H   -1.7080936   5.3299394   0.2772104
H   -1.3257032   6.6976986   0.8006182
O   -2.1038899  -0.6568928   0.8437082
H   -1.4151676  -0.6423447   0.1794032
H   -1.6745352  -1.0003991   1.6269765
O   -5.2094580   3.8559985  -0.3935502
H   -5.3146442   2.9849824  -0.7758040
H   -4.3054418   4.0981749  -0.5934416
O   -2.8390393   0.6232505   4.5369829
H   -3.1071261   0.4484723   5.4388883
H   -2.3533598  -0.1587007   4.2752214
O   -5.1324352   1.1830406   2.8970219
H   -5.0072529   0.6481935   2.1133643
H   -4.3591176   1.0081032   3.4329585
O    0.7092040   0.6651233   3.4809668
H    0.8629049   0.9408184   2.5775181
H    1.5850078   0.5634567   3.8530999
O   -0.4245795   0.2950262  -1.1415875
H    0.1991493  -0.1018442  -1.7492943
H   -1.0306784   0.7791958  -1.7020117
O   -5.2036177   3.6405822   2.1547141
H   -4.4698465   4.1609217   2.5328839
H   -5.2330630   3.7235649   1.1828950
H   -5.1535493   2.7055602   2.4293277
55
   Energy =    -1048.5858101359  kJ/mol
O   -0.4095744  -2.5663791  -2.2805214
H   -1.2341307  -2.1691312  -2.0009641
H   -0.4541403  -2.5641682  -3.2364818
O   -2.7496218  -1.2722285  -1.5992702
H   -3.5199901  -1.7033617  -1.2298001
H   -3.0614778  -0.8818763  -2.4154946
O    1.4005955   1.8657833   3.2740193
H    0.8941938   2.2622080   3.9827195
H    0.9692968   2.1656744   2.4740831
O    0.2046606   3.6052999  -1.7499215
H   -0.2371892   4.4314086  -1.9452784
H   -0.3951864   2.9311518  -2.0686050
O    2.6812784   0.9352473  -0.5884979
H    2.9415385   1.5730540  -1.2528161
H    2.3131409   0.2060824  -1.0871406
O    1.9511849  -1.2325864  -2.0397756
H    2.5663695  -1.9026414  -1.7424116
H    1.0927671  -1.6513426  -1.9796627
O   -0.9404474   1.2733090  -2.4233492
H   -0.2301743   0.9104053  -2.9521822
H   -1.7303412   1.1110561  -2.9387063
O    3.3753304  -2.9817864  -0.3989968
H    4.0692959  -3.6359210  -0.4788156
H    3.7314333  -2.3260934   0.2002601
O    3.9698991  -0.7314534   1.1375938
H    3.7522345   0.0047524   0.5662144
H    4.8103066  -0.4920444   1.5277859
O    2.5598740   2.6380255  -2.8688496
H    1.8230255   3.1620364  -2.5552924
H    3.1917565   3.2807962  -3.1904419
O    1.7932181  -0.8262570   2.9907996
H    2.5735424  -0.7957154   2.4376158
H    1.6179802   0.0888579   3.2092207
O   -2.8800012  -0.0357547  -4.0567439
H   -3.5848572   0.2004535  -4.6594336
H   -2.2601752  -0.5288380  -4.5938993
O   -1.3632852   0.0879499   0.4929130
H   -0.7781243   0.8386832   0.3937285
H   -1.6726697  -0.0939687  -0.3942387
O    0.5137761   2.1015553   0.6568969
H    0.3042427   2.8550431   0.1053506
H    1.2931768   1.7189392   0.2544162
O    1.1791426   0.3830536  -4.0501121
H    1.6691709   1.2030436  -4.1079044
H    1.7164528  -0.1787340  -3.4919512
O    0.6485467  -3.6392075   0.1339919
H    0.2902344  -3.5534818  -0.7492491
H    1.5953842  -3.5636671   0.0171864
O   -0.6776786  -1.4131200  -5.0012777
H    0.0305300  -0.7715547  -4.9494533
H   -0.5720808  -1.8180717  -5.8619254
O   -0.1577333  -1.7674955   1.7096288
H    0.5891810  -1.4095089   2.2255263
H   -0.6232900  -1.0613066   1.2230695
H    0.1349080  -2.4784560   1.1087279
55
   Energy =    -1048.5611951991  kJ/mol
O   -1.0035275   0.5555036  -1.8747918
H   -0.8005528  -0.0792651  -1.1879722
H   -1.8356865   0.2557749  -2.2402030
O   -0.6218948  -1.2556818   0.1791338
H   -0.0092867  -1.9907882   0.1656776
H   -1.4776908  -1.6591371   0.3229681
O    1.1925829   4.5189072   3.8070070
H    1.6855692   4.2815043   4.5921539
H    0.4387645   3.9293291   3.8095979
O   -3.7990333   2.5450391   3.5435062
H   -4.2498453   3.1662919   2.9719602
H   -4.3637120   2.4734438   4.3128328
O   -1.8310435   4.5180890   0.9524576
H   -2.7556902   4.7007349   1.1183503
H   -1.8350171   3.9175464   0.2073509
O   -1.8601208   3.0662295  -1.3233937
H   -1.4495571   2.2047463  -1.3950546
H   -1.3786689   3.6137824  -1.9432656
O   -2.9894212   0.7549603   1.4932282
H   -3.3938398   1.3089851   0.8258802
H   -3.2721065   1.1355263   2.3245584
O    0.1615015   4.5872907  -2.4994829
H    0.2860806   5.2043178  -1.7786439
H    0.3014636   5.1094470  -3.2891756
O    0.2532776   5.9572670  -0.0683188
H    0.3186062   6.9016652   0.0720219
H   -0.5592532   5.7052013   0.3699823
O   -4.6504104   4.1188943   1.3799597
H   -4.8239035   3.4986143   0.6721433
H   -5.3842859   4.7322265   1.3467661
O    2.2528203   4.4258800   1.2876479
H    1.9988081   4.4627006   2.2095879
H    1.6347417   5.0072232   0.8450755
O   -3.3270886  -1.6333233   0.4320106
H   -3.8464040  -2.3151823   0.8577230
H   -3.3896888  -0.8813737   1.0206568
O    0.2658030   0.8538610   1.8675818
H   -0.3500323   1.4730091   2.2590581
H   -0.2874077   0.2282182   1.4002701
O   -1.0052775   2.9804810   3.0867224
H   -1.8135171   2.8036469   3.5676897
H   -1.2761078   3.5420131   2.3606480
O   -4.2878398   2.2089703  -0.5446346
H   -4.5890417   1.4552200  -1.0515756
H   -3.5732004   2.5772093  -1.0638088
O    1.4059387   2.0590978  -2.0447830
H    0.6696389   1.4850840  -2.2550733
H    1.1108859   2.9321368  -2.3028489
O   -3.7968136  -0.2689359  -1.9750456
H   -3.7621469  -0.8994917  -1.2559846
H   -4.2556137  -0.7302932  -2.6768313
O    1.9851648   2.0624669   0.4659715
H    1.7641436   2.0489934  -0.4843725
H    2.1110195   2.9750381   0.7877787
H    1.3132554   1.5902174   0.9929476
55
   Energy =    -1048.2501370664  kJ/mol
O   -2.3269107   3.6546581  -1.2785898
H   -3.2463252   3.7920011  -1.5058894
H   -2.0885110   2.8417911  -1.7238585
O   -1.7325934   1.1440198  -2.1824149
H   -2.0684771   0.9803521  -3.0634634
H   -2.3145864   0.6472623  -1.6076390
O    0.6328909   1.7203586   3.4900606
H    0.2501121   1.0863644   2.8839394
H    1.0219659   1.1860044   4.1821137
O   -2.8636938  -1.3306314   1.6972900
H   -3.1847020  -1.2363054   0.8006810
H   -2.8028753  -2.2761295   1.8321448
O   -3.7055006   2.6477903   4.5983232
H   -4.0906091   2.6404609   5.4743877
H   -3.9823417   1.8192143   4.2075904
O   -2.3673455   2.5835909   1.2067465
H   -2.0619992   3.1323322   1.9288947
H   -2.2380246   3.1211498   0.4256206
O   -3.6280727  -0.2242591  -0.6433129
H   -4.1439993   0.4651969  -0.2257947
H   -4.1131346  -0.4377154  -1.4401834
O    0.0900989   5.5311671   2.1274469
H   -0.5316587   5.1247846   2.7308721
H    0.1969694   6.4230136   2.4576586
O   -1.3787481   3.6620980   3.4889160
H   -2.1323008   3.4828882   4.0509599
H   -0.7358830   2.9953063   3.7296745
O   -4.6734325   0.3141137   3.1755863
H   -4.0533386  -0.3037169   2.7887787
H   -5.2900544  -0.2356029   3.6587429
O    2.2046328   3.5787703   2.0755020
H    1.8129734   2.8585023   2.5691296
H    1.6428951   4.3307965   2.2619385
O   -4.4575655   0.6288022  -3.1878195
H   -4.9915326   0.4192720  -3.9538662
H   -4.8031017   1.4649723  -2.8759293
O    0.7566342   1.0075364  -0.8663342
H    0.3391358   0.6777752  -0.0708444
H    0.0585208   1.0086340  -1.5209240
O   -0.6749887   0.4786122   1.4687467
H   -1.3137129   1.1781271   1.3325059
H   -1.2041204  -0.3106777   1.5822914
O   -4.8717688   1.7807500   0.7152737
H   -5.3114673   1.3858977   1.4680076
H   -4.0746452   2.1664355   1.0781676
O   -0.0415796   5.1453007  -0.7418242
H   -0.8793705   4.8003951  -1.0500414
H   -0.2068547   5.4019911   0.1651738
O   -5.1010887   3.0145492  -1.7346041
H   -5.2952873   2.6957904  -0.8533941
H   -5.8301888   3.5976702  -1.9449235
O    1.7126632   3.3183665  -0.4083591
H    2.0075266   3.3882395   0.5191963
H    1.3465209   2.4340331  -0.5983063
H    1.0741880   4.0217969  -0.6313404
55
   Energy =    -1048.1694375266  kJ/mol
O   -3.3507570  -0.6430200  -0.5232393
H   -3.7107125   0.2035538  -0.7870502
H   -2.4022680  -0.5172905  -0.5435351
O    1.0805425  -1.2201041  -3.9933189
H    1.2112775  -0.3744286  -3.5648418
H    1.7344708  -1.2388199  -4.6918021
O   -1.6177467   1.5014318  -3.4179047
H   -2.3086582   1.7212697  -2.7932737
H   -1.8858752   0.6596554  -3.7858323
O    1.3361093   2.7498959  -0.2170669
H    1.5983043   3.6690669  -0.2642879
H    0.4359694   2.7735001   0.1070354
O   -0.6465955  -0.3420870  -0.3406097
H   -0.0062933  -0.1317124  -1.0200263
H   -0.1202376  -0.6386243   0.4015926
O   -1.6962994  -1.2221029  -4.3537426
H   -1.9904596  -1.4342897  -5.2393485
H   -0.7435610  -1.3041597  -4.3912604
O   -1.7305301   0.8755521   2.9913893
H   -1.9302601   1.1893057   3.8731590
H   -2.3914762   0.2050479   2.8198502
O   -1.0754291  -3.0488662   1.6173362
H   -1.8662567  -2.5490581   1.8189170
H   -0.3561742  -2.4835555   1.8983122
O    0.4241719  -0.7257211   2.1440907
H   -0.1183850  -0.1028671   2.6273465
H    1.2925693  -0.3239590   2.1260784
O   -1.2677077   2.1662377   0.5057585
H   -1.4874837   2.0884714   1.4339299
H   -1.0733928   1.2708622   0.2293607
O   -3.2626804  -1.2535441   2.0976418
H   -4.0508043  -1.6101135   2.5069953
H   -3.5324816  -1.0378337   1.2051579
O    0.7420867   0.8683257  -2.3578031
H   -0.0492296   1.2672546  -2.7190863
H    1.1861895   1.5844661  -1.9041877
O   -2.8049426  -2.7746190  -2.2616294
H   -2.4459101  -2.3350989  -3.0321935
H   -3.2302615  -2.0767222  -1.7637386
O    2.7429803  -1.7525419   0.2112095
H    3.5680238  -2.2022346   0.3926785
H    2.9140983  -0.8378413   0.4345763
O    1.3620763  -3.0169301  -1.8317791
H    1.3023377  -2.4632976  -2.6100937
H    1.8697823  -2.4990664  -1.2073569
O    2.6900082   0.8393823   1.3149189
H    2.3090716   1.5690308   0.8267063
H    3.4233699   1.2269354   1.7922389
O   -3.3950640   2.0757109  -1.2411209
H   -2.7823611   2.3817350  -0.5726931
H   -4.0445860   2.7752066  -1.3095185
O   -0.8853126  -3.6956004  -0.8583376
H   -0.0239739  -3.4275378  -1.2303909
H   -0.9646234  -3.4319548   0.0778176
H   -1.6253003  -3.3452375  -1.3892327
55
   Energy =    -1048.1320833287  kJ/mol
O   -2.3393022  -1.2190970  -1.1625640
H   -2.8875217  -0.4807753  -0.8976343
H   -2.4043979  -1.2358856  -2.1172011
O   -3.5907368   1.1392242  -0.3935415
H   -3.7545382   1.5829424  -1.2254877
H   -4.4187696   1.2067210   0.0814925
O    2.5219696   2.7368935   3.2338972
H    2.3180325   2.8330489   4.1639591
H    2.8623050   1.8460527   3.1537368
O    1.1162929   4.1757428  -1.4312805
H    1.1410219   5.0971819  -1.6885540
H    0.2386864   3.8820480  -1.6750049
O    2.3014063   0.7523692  -0.0675463
H    2.6765845   1.0321146  -0.9023127
H    1.8551309   1.5298264   0.2674907
O    0.4423653  -1.0484050  -0.9903635
H    0.9480035  -0.3989801  -0.5020720
H   -0.4689509  -0.8608733  -0.7663411
O   -1.0658658   2.7122008  -1.8295005
H   -0.6820916   1.9460018  -2.2555377
H   -1.8931778   2.8532317  -2.2894096
O    0.7367946  -3.2752071   0.5346303
H    1.2075685  -4.0188921   0.1589233
H    0.7612051  -2.6057337  -0.1487882
O    3.3008925   0.1286457   2.3572975
H    4.2031472  -0.1669707   2.4772921
H    3.2266878   0.2977577   1.4182842
O    2.5838617   2.0845418  -2.5707538
H    3.3711836   2.3239418  -3.0592854
H    2.2151137   2.9202944  -2.2854577
O    1.2535475  -1.7458300   2.8556693
H    1.9646789  -1.1179997   2.7292870
H    1.3392689  -2.3560548   2.1234611
O   -3.5718026   2.0534978  -3.0117155
H   -4.2512602   2.4439421  -3.5610259
H   -3.2803420   1.2843526  -3.5009165
O   -0.9762014   0.9397286   0.6938161
H   -1.7900269   1.2755267   0.3186108
H   -0.4492263   1.7207194   0.8617503
O    0.9746387   2.8262032   1.0104505
H    1.0890607   3.5897372   0.4449641
H    1.4343985   3.0547109   1.8180744
O    0.1757396   0.5846095  -3.1708760
H    1.0054840   1.0165602  -3.3728518
H    0.4001198  -0.0679481  -2.5077973
O   -2.0402194  -2.8931798   1.0527801
H   -1.2093643  -3.3300438   0.8665519
H   -2.3110349  -2.5243267   0.2122698
O   -2.3020602  -0.2315872  -3.9186344
H   -2.4475351  -0.6878437  -4.7471984
H   -1.3774052   0.0142590  -3.9392274
O   -1.1113249  -0.9543853   2.4032928
H   -1.1024898  -0.1624250   1.8332871
H   -1.5717168  -1.6977864   1.9701881
H   -0.2083808  -1.2061663   2.6743719
55
   Energy =    -1048.0973731010  kJ/mol
O   -1.7791549  -2.9114261   0.4216289
H   -0.9966993  -2.3649487   0.4921759
H   -2.4912333  -2.2917262   0.2642514
O    2.5184961  -0.5501618  -1.8969837
H    3.2505011  -0.1349316  -2.3526192
H    2.1041362   0.1618053  -1.4098902
O   -1.4734797   0.3326564  -2.2436829
H   -1.8784223   0.7659893  -2.9947457
H   -0.9806516  -0.3945928  -2.6232620
O    0.7000661   2.1255701   1.8763429
H    0.0172197   1.5408318   2.2044484
H    0.4831531   2.9802519   2.2482556
O    0.5390998  -1.6104929   0.4713979
H    0.8895889  -1.6316066   1.3616579
H    0.5402539  -0.6831463   0.2350118
O    0.2780185  -1.6867059  -3.0432482
H    0.4076381  -1.8880330  -3.9698104
H    1.1202246  -1.3363955  -2.7537266
O   -0.9244533  -1.7689440   4.2118249
H   -1.2698422  -2.5944834   3.8726457
H   -1.3133168  -1.6857439   5.0822927
O    1.0841822  -4.7788860   2.3664955
H    0.1347218  -4.8174243   2.4800337
H    1.3364736  -3.9348357   2.7403664
O    1.5056465  -2.1259575   2.9886182
H    0.9850907  -1.8070541   3.7256213
H    2.3794113  -1.7653817   3.1381890
O   -1.3212269   0.4753407   2.4826069
H   -1.8031261   0.1785183   1.7109069
H   -1.2401783  -0.3055289   3.0298956
O   -1.6254728  -4.0721197   2.8267497
H   -2.3249148  -4.6874235   3.0459150
H   -1.8666087  -3.7315965   1.9655014
O    0.6949138   0.9737782  -0.6132656
H    0.6634641   1.6296002   0.0829813
H   -0.1016793   1.1251062  -1.1215869
O   -0.2130349  -4.1144692  -1.5861860
H   -0.9343032  -3.8590750  -1.0113842
H   -0.0250781  -3.3286161  -2.0989807
O    3.9843672  -1.2546780   2.2948051
H    4.8545863  -1.3135394   2.6886393
H    3.8872322  -0.3309041   2.0644621
O    3.5270002  -2.6222945  -0.2098520
H    3.7278296  -2.2494262   0.6483368
H    3.1287790  -1.9014868  -0.6974045
O    3.3296139   1.2530653   1.4332304
H    2.4743115   1.5538865   1.7395239
H    3.9054747   2.0084970   1.5496708
O   -2.8488789  -0.3405054   0.1141772
H   -2.4894271  -0.0815234  -0.7340998
H   -3.7375820   0.0145324   0.1166797
O    1.8080508  -4.5146530  -0.0568770
H    2.4536278  -3.7855033  -0.1181694
H    1.5264650  -4.6622335   0.8656820
H    1.0418460  -4.3598076  -0.6409478
55
   Energy =    -1048.0022668573  kJ/mol
O   -2.1369867  -0.5196052   0.6796100
H   -1.9247635   0.0847808  -0.0313964
H   -2.8550738  -1.0510658   0.3364601
O   -0.8855543   3.5897321  -0.0686844
H   -0.0491303   3.7070266  -0.5186712
H   -1.3120850   2.8730520  -0.5380377
O    1.8699637   3.2482133  -0.9019669
H    2.4198301   3.8687126  -1.3799615
H    1.8341037   2.4756868  -1.4656762
O    0.8266505  -0.8060566  -4.2398260
H    0.9737604  -0.6469335  -5.1719686
H   -0.1256509  -0.8250831  -4.1470292
O    2.1108431  -1.3534021  -0.5257807
H    2.3019534  -2.0056762  -1.1994769
H    1.2995023  -1.6582096  -0.1199854
O   -0.0854617  -2.2315276   0.7522826
H    0.2029195  -2.3634630   1.6552115
H   -0.7869072  -1.5837004   0.8166672
O   -1.6333743  -0.8916343  -3.2069163
H   -1.4939852  -1.6204997  -2.6026174
H   -2.5205021  -1.0231676  -3.5409140
O    0.8656088  -1.3349277   3.2537149
H    1.7146393  -1.0271360   2.9370720
H    1.0434397  -1.6660944   4.1338036
O    3.0981659  -0.3840980   1.8186754
H    3.0094237  -0.8142044   0.9683905
H    4.0099935  -0.5323581   2.0685568
O    1.6132467  -3.0557917  -2.7576917
H    1.4439548  -2.3793338  -3.4131276
H    2.1658075  -3.6938902  -3.2086443
O    2.4487469   2.3947384   1.7336859
H    2.4856145   2.6597521   0.8148498
H    2.6928627   1.4694237   1.7265021
O   -4.3237257  -1.3184503  -3.3363818
H   -4.9889682  -1.7060364  -3.9047837
H   -4.4134816  -1.7878745  -2.5072641
O   -1.3342544   1.1320337  -1.3086364
H   -0.3997671   0.9985294  -1.4659938
H   -1.7647190   0.7242597  -2.0598167
O    1.3168598   0.8169903  -1.9747560
H    1.2718584   0.4799849  -2.8693249
H    1.6716379   0.0907627  -1.4623332
O   -1.1020082  -3.1764240  -1.6181178
H   -0.6655587  -3.0586028  -0.7746243
H   -0.4317001  -3.5593999  -2.1836863
O   -1.1530942   0.6802502   2.9997764
H   -1.7032843   0.3003162   2.3150923
H   -0.4891691   0.0128641   3.1719697
O   -3.7019151  -2.5120653  -0.8191524
H   -4.2673793  -3.1321955  -0.3592176
H   -2.9529376  -3.0355824  -1.1034300
O   -0.0247548   2.8187741   2.2048289
H   -0.4709790   2.0062912   2.5096912
H    0.9365183   2.6808091   2.1094073
H   -0.4192980   3.1503289   1.3762200
55
   Energy =    -1047.9846119749  kJ/mol
O   -3.6477389  -1.7282441   0.9547895
H   -3.4442367  -0.8041285   0.8117918
H   -4.6039560  -1.7667676   0.9507894
O    1.0323723  -0.5393874  -3.3194406
H    1.1882923   0.2259347  -2.7664286
H    1.5680350  -0.3862871  -4.0975647
O   -2.1225890   1.6510309  -2.0666644
H   -2.6085471   2.3119373  -2.5595118
H   -2.1439244   0.8728392  -2.6232735
O    1.3512885   2.6234493   0.9805448
H    1.4810250   3.5667337   1.0766395
H    0.5682977   2.4350458   1.4975369
O   -0.1679294  -0.7653884   0.0280459
H    0.2956533  -0.1164087  -0.5008848
H    0.3464614  -0.8311107   0.8323679
O   -1.7098395  -0.8238907  -3.2113739
H   -0.7690562  -0.7880036  -3.3831006
H   -2.0900369  -1.1525541  -4.0257949
O   -0.7483777  -0.1698643   4.1182221
H   -0.7773212  -0.1029640   5.0724432
H   -1.3581542  -0.8770502   3.9086706
O    0.2226860  -3.5720204   2.0720502
H    0.8148304  -2.8419476   2.2515218
H   -0.6157825  -3.2976441   2.4429133
O    1.2546778  -1.0192933   2.3992326
H    2.0603438  -0.5045951   2.3563440
H    0.7603307  -0.6314599   3.1210757
O   -0.8837460   2.1091755   2.3418411
H   -1.5382519   1.7546802   1.7403376
H   -0.8333113   1.4653818   3.0481252
O   -2.1509384  -2.4001040   3.1647953
H   -2.6474632  -2.9697822   3.7519761
H   -2.7594590  -2.1992847   2.4540031
O    0.6449444   1.4436408  -1.5033025
H    1.0040117   1.9757029  -0.7934913
H   -0.2281357   1.8046668  -1.6557572
O   -2.2670757  -2.9008832  -1.2855557
H   -2.0801730  -2.1439017  -1.8404410
H   -2.7584372  -2.5415912  -0.5470950
O    3.5182024  -0.6223909  -0.6853898
H    4.4387392  -0.7380753  -0.9200818
H    3.5402009  -0.1477829   0.1453416
O    1.9578945  -2.6938041  -1.6856566
H    1.6171977  -2.0622193  -2.3188056
H    2.5145340  -2.1751454  -1.1051423
O    3.2525400   0.8112730   1.7369367
H    2.6981670   1.5665456   1.5417829
H    3.9806990   1.1722804   2.2422184
O   -2.4208905   0.5900900   0.5258030
H   -2.6085088   1.0705275  -0.2803176
H   -1.6143332   0.1107525   0.3372502
O    0.0028360  -3.7846862  -0.4641695
H    0.7461751  -3.3438102  -0.9172267
H    0.0886148  -3.7174883   0.5055274
H   -0.8556888  -3.4352805  -0.7691881
55
   Energy =    -1047.7693891601  kJ/mol
O    0.7858216   0.6640096  -0.5097031
H    1.4610674   0.7593902  -1.1811172
H    0.6747770  -0.2816697  -0.4137288
O    0.6599298  -2.1239227  -0.4033896
H    1.3750833  -2.6195976  -0.0050014
H    0.7158030  -2.3298663  -1.3362972
O   -5.4699580  -0.6352488   2.2795099
H   -5.8851872  -1.3319891   2.7874361
H   -5.1112891  -1.0793761   1.5114221
O   -4.3751526  -1.4294131  -2.8286516
H   -4.7269952  -0.5635001  -3.0342063
H   -4.8972906  -2.0323036  -3.3575620
O   -3.8022476   1.4772425  -0.5623367
H   -2.8864761   1.6851081  -0.7467432
H   -4.0379982   2.0549421   0.1632914
O   -1.2919225   2.2122190  -1.2438331
H   -0.6073447   1.5590087  -1.1005822
H   -1.3850624   2.2574916  -2.1952145
O   -1.5907102  -0.7984611  -2.9980510
H   -2.4649215  -1.1878075  -3.0019647
H   -1.6946523   0.0293935  -3.4667769
O   -1.1627945   3.8477365   0.8881501
H   -1.1223610   3.5178100  -0.0092711
H   -0.7523087   4.7111588   0.8450843
O   -3.7422898   3.2034532   1.6439587
H   -4.3192328   3.9178284   1.9135068
H   -2.8963997   3.6234960   1.4894105
O   -4.7888290   1.3268059  -3.0365312
H   -4.6377237   1.5353357  -2.1148296
H   -5.6034681   1.7792625  -3.2544701
O   -3.5351325   0.9643243   3.4054755
H   -4.2346218   0.3885720   3.0971326
H   -3.6402893   1.7655000   2.8927272
O    0.7432443  -2.0572923  -3.1451498
H   -0.1345283  -1.7042290  -3.2890690
H    0.8331974  -2.7504696  -3.7988048
O   -1.6501023  -1.9716449   1.2148456
H   -0.9489246  -2.0985312   0.5760177
H   -2.4234747  -1.7753412   0.6864413
O   -3.9855891  -1.1988948   0.0017499
H   -4.2359896  -1.5689491  -0.8445424
H   -3.8929502  -0.2609989  -0.1644444
O   -2.1898508   1.8309495  -3.9124259
H   -3.1433693   1.8206701  -3.8315059
H   -2.0250575   2.2550801  -4.7543331
O    0.3321217   1.6637246   2.0228086
H   -0.1251485   2.4756104   1.8046419
H    0.7024174   1.3662116   1.1920148
O    2.2305544   0.3491820  -2.8259520
H    3.1622622   0.3360715  -3.0441263
H    1.9099439  -0.5127269  -3.0908543
O   -1.3050671  -0.0959635   2.8936300
H   -0.6731308   0.5722636   2.5675708
H   -2.1629743   0.3090649   3.1219562
H   -1.4156661  -0.8223746   2.2515393
55
   Energy =    -1047.5335316330  kJ/mol
O   -0.0041598   3.1323918   1.1309306
H   -0.4983047   2.7166328   0.4246612
H   -0.1173474   2.5472496   1.8796952
O    0.2366749  -0.5257470  -2.5522163
H    0.2992468  -1.2986658  -3.1130483
H   -0.5731861  -0.6525698  -2.0583617
O    1.0862346  -0.9264922   1.6943026
H    1.5605250  -0.6389880   0.9144044
H    1.7140911  -1.4696946   2.1703054
O   -4.3441234   0.7181057  -2.3535098
H   -5.2057217   0.3416980  -2.5318827
H   -4.4773100   1.2668572  -1.5808621
O   -1.1206749   2.2021316  -1.0792570
H   -1.5530133   1.3486687  -1.1024060
H   -1.7647893   2.8074169  -1.4461326
O    2.2231656  -0.0043301  -0.7076269
H    3.0526240  -0.3774997  -1.0052753
H    1.5947690  -0.2422273  -1.3890767
O   -3.8069068   4.7970510   0.1649768
H   -2.9691347   5.1167412   0.4993228
H   -4.4597104   5.3713839   0.5647774
O   -0.4112672   5.6632224  -1.9735566
H   -1.2678745   5.3304134  -2.2406022
H   -0.4753024   5.7553886  -1.0231587
O   -2.6961019   4.1644610  -2.2513498
H   -3.4388608   4.4526938  -1.7211778
H   -3.0931586   3.7945323  -3.0396074
O   -4.3990150   2.0048832  -0.0080704
H   -3.8805535   1.5027224   0.6203271
H   -4.1572571   2.9163028   0.1553879
O   -1.1781931   5.5249422   0.7886707
H   -0.7259981   4.7468173   1.1140822
H   -0.9341753   6.2181842   1.4016325
O   -2.1042798  -0.4353476  -1.1690680
H   -2.9418370  -0.3006621  -1.6120226
H   -2.3342938  -0.5320440  -0.2451661
O    2.2579323   2.8292960  -0.5032129
H    1.6184131   2.9675040   0.1951889
H    2.3186351   1.8780068  -0.5881554
O   -2.9632269   2.2682058  -4.2133437
H   -3.5005294   1.6474467  -3.7215964
H   -3.2815295   2.2006748  -5.1133295
O   -0.0521535   1.9556267  -3.9961309
H    0.0312715   1.1339492  -3.5126667
H   -0.9956241   2.1050596  -4.0543060
O   -2.8975581   0.0711397   1.4841917
H   -3.4120507  -0.4998305   2.0544037
H   -2.1429509   0.3240788   2.0156435
O   -0.5793959   0.8998359   2.7764556
H   -0.5202374   0.9180810   3.7314523
H    0.0846975   0.2656269   2.5069930
O    1.1624659   3.7661968  -2.6093318
H    0.5809908   4.5162023  -2.3822543
H    1.5926453   3.3978692  -1.8146833
H    0.6768390   3.0773273  -3.1010744
55
   Energy =    -1047.3658467726  kJ/mol
O   -1.7763310  -0.2306354  -1.8015168
H   -2.3315060   0.5204606  -2.0100515
H   -0.8931929   0.1331067  -1.7414333
O    3.5362277  -0.5988349  -4.6330876
H    4.2823631  -1.0319206  -5.0472977
H    3.8114783   0.3125537  -4.5358296
O    0.9448010   1.9322085  -4.0884156
H    1.8777658   2.0946257  -4.2264327
H    0.7495670   1.1732019  -4.6376368
O    1.6055451   4.2189274  -0.7490014
H    1.8615039   5.1311447  -0.6141090
H    0.9488204   4.2542835  -1.4442091
O    0.7462308   0.6909003  -1.6579548
H    0.8278653   1.2795486  -2.4080749
H    0.7352011   1.2715965  -0.8973488
O    0.8078624  -0.7033656  -5.1990740
H    0.5695883  -0.9247463  -6.0991114
H    1.7582179  -0.8118247  -5.1688687
O   -2.2170339   1.9660640   1.1534839
H   -2.3018183   1.0153366   1.2226225
H   -2.6817403   2.3046599   1.9185016
O    0.5070128  -1.9085066   0.9011584
H   -0.3658170  -1.5193207   0.9516937
H    1.1057350  -1.1697336   1.0088498
O    0.5518209   2.1966195   0.6802159
H    0.7903188   3.0908611   0.4366962
H   -0.3579556   2.2613922   0.9699789
O   -0.3327770   3.9303905  -2.5711994
H   -0.0518468   3.3610772  -3.2873082
H   -1.1220411   3.5121657  -2.2276858
O   -2.0984467  -0.7529726   0.7952194
H   -2.1544069  -0.7098478  -0.1591704
H   -2.7756601  -1.3804720   1.0471674
O    3.7368842   2.0069559  -3.9206714
H    4.3619047   2.6647982  -4.2247177
H    3.7846653   2.0537406  -2.9660095
O   -0.5727217  -2.3083109  -3.2170984
H   -1.1990385  -1.6690427  -2.8781078
H   -0.1238832  -1.8508706  -3.9278330
O    3.5923789   2.2184507  -1.2395562
H    3.4001168   1.4994006  -0.6380135
H    2.9600563   2.8990645  -1.0098079
O    2.9879227  -1.0373348  -1.9050445
H    3.2449612  -0.9705346  -2.8244574
H    2.3687370  -0.3190980  -1.7762186
O    2.3865511   0.2710942   0.9612595
H    1.8402227   1.0152588   1.2134411
H    3.0097182   0.1760207   1.6813116
O   -2.6386576   2.4793112  -1.5804284
H   -2.6449135   2.4416946  -0.6241873
H   -3.4554989   2.9227349  -1.8084570
O    1.2004780  -2.7389869  -1.4151013
H    2.0011913  -2.2303808  -1.6439326
H    0.8831239  -2.5166115  -0.5195449
H    0.4985103  -2.6137386  -2.0812392
55
   Energy =    -1046.8551233685  kJ/mol
O   -0.6962877   3.4932703   1.9821543
H    0.0321433   3.6692732   2.5773537
H   -0.6273982   4.1722614   1.3112767
O   -3.1148943  -0.7118406  -0.5579482
H   -3.5658308  -1.3808673  -1.0726430
H   -2.3754817  -0.4465243  -1.1045079
O   -2.6764207   3.1915204  -1.6022693
H   -3.2597217   2.8052166  -0.9492911
H   -3.2633440   3.5281334  -2.2790736
O    2.4896167  -1.0704472  -0.8784338
H    2.2743491  -0.3631556  -1.4860930
H    3.2336571  -1.5161476  -1.2829164
O   -0.3536926   0.9536869   0.9267803
H   -0.4639268   1.8641943   1.2000493
H   -0.6366218   0.9416035   0.0126379
O   -4.0698628   1.7150276   0.2935486
H   -5.0229216   1.7564509   0.3697998
H   -3.8913049   0.8221564  -0.0009840
O    3.0984881   2.8296016   1.4923194
H    4.0506913   2.9227525   1.4703357
H    2.9497374   1.8842389   1.4885922
O    0.9284761   0.5107109   4.0617155
H    1.0819649   1.4548508   4.0915856
H    1.4794692   0.2006591   3.3432966
O    2.1614405   0.3431771   1.5395119
H    2.5418449  -0.2884515   0.9294388
H    1.2847584   0.5117316   1.1947380
O    1.8562100   3.3330438  -1.0492553
H    1.0477383   3.8178123  -0.8842581
H    2.2702632   3.2573787  -0.1897868
O    1.4959143   3.3207480   3.6564359
H    1.7996252   3.8854348   4.3668863
H    2.2270164   3.2972693   3.0393543
O   -1.1750784   0.8073583  -1.7406737
H   -0.3195811   0.7920522  -2.1693243
H   -1.5520047   1.6516925  -1.9874076
O   -2.8642921   2.0357078   2.8998380
H   -3.3256810   1.8785178   2.0762709
H   -2.2175680   2.7085290   2.6879163
O    0.0557390  -2.4062498  -0.3167582
H    0.1583558  -3.3481769  -0.4512738
H    0.9162570  -2.0397857  -0.5194005
O   -1.7612686  -1.8523016   1.7114756
H   -2.3266639  -1.4875384   1.0309411
H   -0.9355090  -2.0363885   1.2641678
O    1.5401838   1.0428733  -2.3826665
H    1.6888467   1.8562972  -1.9009070
H    1.8965042   1.2118928  -3.2546295
O   -0.6151252   4.7414005  -0.5107068
H   -1.3790092   4.3380568  -0.9225882
H   -0.6597060   5.6611746  -0.7712436
O   -1.5225489  -0.0673871   3.5134156
H   -1.5820087  -0.7363112   2.8054673
H   -0.5937581   0.1529214   3.7158939
H   -2.0358843   0.7318391   3.2900104
55
   Energy =    -1046.7681308988  kJ/mol
O   -3.7924901   3.3287054  -1.2349571
H   -3.6566640   4.1589494  -0.7787801
H   -3.4797434   3.4899615  -2.1249218
O   -2.3898814   3.7661180   2.2617943
H   -2.5342556   4.4334032   1.5911693
H   -1.5511973   3.3687380   2.0282364
O   -0.2653763  -0.0433593   3.1974541
H   -0.1628773   0.8069901   2.7705452
H    0.2731158   0.0176928   3.9862191
O    2.2798136   2.1849254   0.4561773
H    2.2386134   1.3787569  -0.0578714
H    3.0965308   2.1132448   0.9498232
O   -0.0967696  -1.6131023   0.8464761
H    0.3182240  -1.0795667   0.1690019
H    0.0710501  -1.1396664   1.6610596
O   -1.9823224   1.4001642  -0.6028030
H   -2.5089815   0.6053691  -0.6851571
H   -2.6091746   2.1154473  -0.7089995
O    0.6285801   4.0065275  -0.9675014
H    0.4963533   3.2484499  -1.5364352
H    1.4502857   3.8242845  -0.5120472
O   -3.8784414  -0.6377302  -0.8226845
H   -3.5913619  -1.3323757  -0.2303128
H   -4.1137530  -1.0934321  -1.6306544
O   -2.7101488  -2.1433714   1.0712230
H   -1.7711341  -2.0442687   0.9153985
H   -2.8251061  -3.0745287   1.2598552
O    1.4648444   0.0081465  -1.0929680
H    1.0050120   0.4733706  -1.7915179
H    2.0456392  -0.5990962  -1.5509909
O   -3.0465771  -0.2788175   3.1875084
H   -3.0736250  -0.9580244   2.5138634
H   -2.1154952  -0.1673333   3.3785818
O   -0.9990479   5.8785017  -1.8431448
H   -0.2412511   5.3905362  -1.5214540
H   -0.6363079   6.7081092  -2.1530193
O   -2.9356194   5.5888347   0.1129478
H   -2.2277768   5.8698263  -0.4665813
H   -3.4127437   6.3930914   0.3163557
O   -0.3411771   2.0705376   1.5460518
H   -0.8253124   1.7443751   0.7877100
H    0.5241397   2.2907602   1.2016973
O   -0.1136499   1.7820639  -2.4578099
H   -0.9052552   1.6285587  -1.9423989
H   -0.4332962   2.1250141  -3.2921136
O   -5.3538227   1.5317616   0.2344935
H   -5.0560589   0.6958268  -0.1238375
H   -5.0577943   2.1839661  -0.4002093
O   -2.1550537   3.8700796  -3.4725292
H   -1.7381654   4.6458000  -3.0979450
H   -2.4561577   4.1527626  -4.3358240
O   -4.1261272   1.8968860   2.4416627
H   -4.6121732   1.7716215   1.6048511
H   -3.7084519   1.0658688   2.7368632
H   -3.4707568   2.6159588   2.3667654
55
   Energy =    -1046.5666700030  kJ/mol
O   -3.5442793  -0.6438079   0.0024187
H   -2.7793182  -0.5886023  -0.5699781
H   -3.1934614  -0.9330177   0.8445207
O    0.7775822   1.9045238  -0.7107828
H    1.5757625   2.4319189  -0.6860074
H    1.0820611   1.0172207  -0.9000895
O   -1.6123084  -0.7554619   2.1122225
H   -1.3602985   0.1543153   1.9552262
H   -1.7451111  -0.8077687   3.0585198
O    1.2244858  -2.7441725  -3.1741823
H    0.5015748  -3.1889022  -2.7320664
H    1.9181211  -3.4018466  -3.2209369
O   -1.6054508  -0.2279156  -1.7627064
H   -1.7886547  -0.6477419  -2.6029644
H   -0.6879850  -0.4349996  -1.5860031
O   -1.0562321   1.8645212   1.3458139
H   -0.3716935   1.9046481   0.6782452
H   -0.7964124   2.5174511   1.9954504
O   -3.3769187  -3.5742918  -2.8763692
H   -4.0992066  -3.0824166  -2.4862279
H   -3.7698154  -4.4042365  -3.1459528
O   -4.3493904   0.3949288  -3.6753912
H   -3.6694906  -0.1309211  -4.0961873
H   -4.7789618  -0.2086268  -3.0695527
O   -2.2942570  -1.3894993  -4.1760705
H   -1.5605278  -1.4943171  -4.7814678
H   -2.5905596  -2.2825295  -4.0012763
O   -0.7660248  -3.7675696  -1.7070786
H   -0.7325362  -3.3669459  -0.8386141
H   -1.6805697  -3.6820297  -1.9756708
O   -5.1502719  -1.7134093  -1.8543073
H   -6.0735699  -1.8598411  -1.6495397
H   -4.7628140  -1.4304302  -1.0262672
O    1.0888295  -0.7533913  -1.1556708
H    0.9626485  -1.3897904  -0.4521611
H    1.3868847  -1.2750985  -1.9005438
O   -3.6224144   2.1448754   0.0602952
H   -3.7853713   1.2056101   0.1444201
H   -2.7781035   2.2813185   0.4896828
O    0.7089496   1.1283932  -4.6773672
H    1.1347047   1.6139669  -5.3836264
H    0.5409834   0.2625513  -5.0487920
O   -0.8147453   2.7117757  -2.9791124
H   -0.4846896   2.1621458  -3.6896203
H   -0.3189708   2.4325576  -2.2096345
O    0.1891328  -1.5630076  -5.4189324
H    0.4401018  -1.9654071  -6.2501608
H    0.6563615  -2.0707692  -4.7558135
O    0.0585815  -2.5089970   0.7506427
H    0.5134581  -3.1049562   1.3454294
H   -0.4817621  -1.9647888   1.3231088
O   -3.2840600   2.3903201  -2.4658956
H   -3.4332336   2.3364195  -1.5030729
H   -2.3346031   2.4784053  -2.6731590
H   -3.6787496   1.6274990  -2.9290477
55
   Energy =    -1046.5631566348  kJ/mol
O   -1.5768598   4.3387719  -2.9796108
H   -1.2199176   3.7912559  -3.6786600
H   -1.4277655   5.2358769  -3.2776455
O    1.8624638   1.5304890  -4.8002080
H    1.9047203   0.5932266  -4.9889008
H    2.5437315   1.9169054  -5.3501243
O    0.3293606  -0.5636445   0.7805813
H   -0.2529090   0.1911169   0.8651303
H   -0.1729004  -1.1981158   0.2696690
O    1.6437697  -2.0980670  -2.5299765
H    2.0980174  -1.5481497  -1.8919315
H    0.8060312  -2.3041957  -2.1157828
O   -2.8461417   1.0390766  -1.2943025
H   -3.3089581   1.7867543  -1.6719669
H   -2.5374591   1.3523657  -0.4443518
O   -3.1887602  -1.7381503  -1.9014669
H   -3.3601808  -0.8681488  -1.5415176
H   -3.3874807  -1.6554371  -2.8339475
O   -1.3768689   1.7726412   0.8420972
H   -0.9053634   2.5123591   0.4595385
H   -1.6162064   2.0688411   1.7200690
O   -3.6306065   1.5894903  -5.0315069
H   -3.9952955   1.9999288  -5.8153395
H   -3.9113174   2.1546440  -4.3120251
O    1.5392957  -1.1889841  -4.9993827
H    1.6372556  -1.5662731  -4.1253643
H    2.0116762  -1.7904376  -5.5746754
O   -0.8015297   2.6704333  -4.9125826
H   -1.4259694   1.9733764  -5.1126778
H    0.0564263   2.2537317  -4.9908294
O    2.5468905  -0.2084126  -0.6010342
H    1.8546170  -0.3261112   0.0491625
H    3.3574229  -0.2142260  -0.0922566
O   -1.0007040  -0.2623398  -4.9425975
H   -0.2504089  -0.8119473  -5.1680751
H   -1.7599731  -0.8329695  -5.0598293
O   -0.1015421   3.5940699  -0.6253446
H    0.6001047   3.1134402  -1.0641364
H   -0.6330233   3.9471099  -1.3386060
O   -3.9618458   3.1275782  -2.7283627
H   -4.7180681   3.6451190  -2.4524451
H   -3.2464520   3.7605211  -2.7870663
O   -0.7282472  -2.4980408  -0.9970738
H   -1.5753661  -2.2688241  -1.3787811
H   -0.8628205  -3.3665795  -0.6184160
O    1.3622619   1.6799351  -2.0958202
H    1.9584622   1.1199347  -1.5990345
H    1.7669827   1.7543777  -2.9598287
O   -3.5839836  -1.1466149  -4.7112458
H   -4.2052953  -1.6762221  -5.2105846
H   -3.8700643  -0.2443479  -4.8523954
O   -0.7232910   0.2639231  -2.4738530
H   -0.8495933   0.0759808  -3.4230164
H    0.0513731   0.8386397  -2.3262660
H   -1.5289994   0.6463289  -2.0778916
55
   Energy =    -1046.4434178088  kJ/mol
O    0.8087973  -1.3084265   0.5964679
H    0.4351175  -2.1884432   0.6387207
H    1.2705041  -1.2837833  -0.2414287
O    2.2521621   1.3370997  -3.4866493
H    3.0933563   1.7871100  -3.5623748
H    1.8909448   1.3529557  -4.3727203
O    2.2351033   4.4473765   1.8753808
H    3.1661740   4.2287775   1.8411300
H    1.8235298   3.6819946   2.2761914
O    4.2669853   4.5440735  -1.4343111
H    3.3699321   4.8425323  -1.2857541
H    4.6242079   4.4114389  -0.5564436
O    5.1739003  -0.5452774   2.7533651
H    5.4335110  -0.6839306   3.6639851
H    4.2306349  -0.3888944   2.7939357
O    6.3332071   1.7758247   1.4280656
H    6.3091088   1.4324422   0.5351160
H    6.0179436   1.0538242   1.9713661
O    0.8943584   2.0832317   2.8941461
H    0.2359807   1.8744850   2.2317151
H    0.3891588   2.2568677   3.6881707
O    5.2350457  -2.7435514   0.9896936
H    5.3333641  -2.0482365   1.6398643
H    5.8346088  -3.4304527   1.2804548
O    4.6768242   2.5822879  -3.1384764
H    5.2613838   2.8958731  -3.8282631
H    4.5297895   3.3471920  -2.5824604
O    2.4377096  -0.7203617  -1.4717610
H    2.3031494  -0.2253192  -2.2796457
H    3.2249374  -1.2390101  -1.6364654
O    1.5876082   4.9881411  -0.6310564
H    1.7045536   4.9263709   0.3167619
H    1.0203292   5.7490587  -0.7537357
O    5.3247685   0.8758736  -1.0880883
H    5.2932112   1.3686542  -1.9078583
H    5.3225072  -0.0418187  -1.3595417
O   -0.5010125   1.2378715   0.7915827
H   -0.1225752   1.6503876   0.0153953
H   -0.2909279   0.3090960   0.6962311
O    2.5725129   0.0810942   2.1715443
H    1.9911337   0.6652497   2.6579719
H    1.9890532  -0.5735381   1.7882917
O    4.9805507   4.1290386   1.2766305
H    5.4350692   3.2966618   1.4047444
H    5.5609611   4.7819684   1.6673448
O    1.2597330   2.3731708  -1.1390447
H    1.2530371   3.3301157  -1.1311070
H    1.4148765   2.1418995  -2.0546294
O    5.0265961  -1.8166013  -1.5403149
H    5.1873160  -2.2340294  -0.6942805
H    5.4918077  -2.3657760  -2.1710577
O    3.2705686   1.6327100   0.2495226
H    2.5096445   1.8924231  -0.3034053
H    3.0037998   1.0051813   0.9475396
H    3.9964407   1.2714659  -0.2934305
55
   Energy =    -1046.2127536034  kJ/mol
O   -0.7445639   4.5685936  -4.2505335
H    0.1951323   4.4460319  -4.3839534
H   -1.0260036   5.0970142  -4.9971355
O   -0.0385903   3.3908092   0.6800317
H    0.4350343   3.3987620  -0.1515137
H   -0.2628955   2.4709966   0.8196138
O   -3.0083353   1.1463946   2.6113856
H   -2.8776311   1.2394207   3.5548440
H   -2.1451280   0.9113015   2.2715981
O    0.9320240  -1.2404716  -0.2784430
H    1.5504881  -0.7271944  -0.7979620
H    1.4805263  -1.8526739   0.2116638
O   -2.4253688   0.2715939  -1.2970732
H   -2.1882997  -0.6049318  -1.5993184
H   -2.0348447   0.8614344  -1.9416121
O   -1.2842031   1.8829784  -3.1183867
H   -0.6211766   2.4665494  -2.7500226
H   -1.9058480   2.4684677  -3.5503718
O    2.1524168   0.4220173  -2.1013499
H    1.6299182   0.2099633  -2.8745766
H    3.0536102   0.4530811  -2.4218759
O   -3.8714377   3.1360407  -3.3815662
H   -4.3342884   2.6018367  -2.7363944
H   -4.5305360   3.3336526  -4.0466904
O   -4.7801430   1.5746462  -1.2572448
H   -4.1160700   0.8858137  -1.2380618
H   -5.6129828   1.1066717  -1.2004213
O   -0.9143279  -1.9224392  -2.2728518
H   -1.1575494  -2.8440776  -2.3581581
H   -0.2753020  -1.9078597  -1.5606127
O   -4.1185296   3.1304879   1.0501815
H   -4.4249093   2.6103973   0.3075588
H   -3.7831327   2.4855959   1.6726561
O    1.9979933   3.9123731  -4.2743884
H    2.7273572   4.4855788  -4.5095794
H    2.2145866   3.0712867  -4.6762743
O    0.9378453   2.9320384  -1.8880655
H    1.4485642   2.1240594  -1.8412958
H    1.4190593   3.4847774  -2.5035035
O   -0.8364537   0.7402267   0.9057348
H   -0.1396355   0.0890026   0.8269769
H   -1.4122722   0.5667221   0.1613019
O    0.3534004  -0.0552402  -4.0819353
H   -0.3181332   0.6036221  -3.9064523
H   -0.0409607  -0.8806054  -3.8006831
O   -2.4979020   5.2370168  -2.1396148
H   -1.7040988   5.1944031  -2.6724486
H   -3.0913625   4.6032560  -2.5421111
O    2.5278427   1.3021128  -5.1086598
H    2.9493213   1.1078199  -5.9455930
H    1.7525267   0.7412764  -5.0945515
O   -2.2167601   4.6262063   0.3320573
H   -1.3631928   4.1794752   0.4871049
H   -2.3167643   4.8847941  -0.6035266
H   -2.9647615   4.0745453   0.6292941
55
   Energy =    -1046.0088113506  kJ/mol
O   -3.0239578   2.4526506  -2.9134315
H   -2.6129077   3.2444632  -2.5671341
H   -2.7705593   2.4346384  -3.8360994
O   -1.3324136   3.1645657   0.5406343
H   -1.2635458   3.6572181  -0.2769243
H   -0.7672143   2.4033548   0.4104076
O   -1.0905356  -1.2473336   1.7655161
H   -0.6241183  -1.4627590   2.5729181
H   -0.5873101  -0.5293329   1.3819924
O    2.3991427   0.4388631  -0.9509595
H    3.2666445   0.4993066  -0.5514117
H    2.3371415   1.2143116  -1.5083523
O   -0.9797092  -2.8495564  -0.6005981
H   -0.9550824  -2.4570462   0.2718585
H   -0.2475638  -2.4457149  -1.0661371
O   -1.6894799   0.2340667  -2.0402795
H   -2.3024738  -0.5007622  -2.0294970
H   -2.2302255   0.9945197  -2.2527806
O    1.2822120   2.2587442  -2.4857756
H    0.9049410   1.6898260  -3.1564841
H    1.3101267   3.1242154  -2.8932453
O   -5.0506326  -0.8089512  -0.2378588
H   -4.5081418  -1.3982972  -0.7615250
H   -5.8775239  -1.2780427  -0.1280624
O   -3.1979295  -2.0772654  -1.7984005
H   -2.4668146  -2.5093079  -1.3571958
H   -3.4303612  -2.6693265  -2.5134462
O    1.1474844  -1.7316850  -2.2466970
H    1.7268560  -2.4750940  -2.4125972
H    1.7041774  -1.0859715  -1.8119577
O   -3.5989357  -0.0225711   2.0850751
H   -4.1007509  -0.4902276   1.4177445
H   -2.7376480  -0.4395918   2.0737397
O    0.1857126   4.4227976  -4.0521149
H   -0.2898056   3.8445716  -4.6482594
H    0.5177333   5.1242272  -4.6121239
O   -1.5836829   4.6040983  -1.9226973
H   -1.9499797   5.4821924  -1.8196022
H   -0.8986255   4.7059121  -2.5831377
O   -0.1410720   0.7057706   0.1964944
H    0.7805736   0.6834225  -0.0602567
H   -0.6183982   0.4868139  -0.6035487
O    0.0324520   0.3620620  -4.0793673
H   -0.5562596   0.1033345  -3.3706149
H    0.6139920  -0.3892011  -4.1945464
O   -5.0560588   1.9396978  -1.0391472
H   -5.1674113   0.9901103  -0.9974885
H   -4.5532038   2.0874133  -1.8398770
O   -1.3295770   2.4095194  -5.2633273
H   -0.8475940   1.6004324  -5.0932627
H   -1.5624922   2.3597449  -6.1902168
O   -3.6635131   2.3115660   1.0792395
H   -4.2189188   2.2548862   0.2789287
H   -3.6229135   1.4545255   1.5440179
H   -2.7703451   2.6430579   0.8681716
55
   Energy =    -1045.9699310803  kJ/mol
O   -2.2965586   0.4161757  -2.8485768
H   -2.0420953   1.3364942  -2.9127133
H   -1.8098330  -0.0167603  -3.5496588
O   -1.1068911   2.9850353  -2.7980821
H   -0.4194833   2.9126615  -3.4599612
H   -1.5033134   3.8415373  -2.9565277
O    0.2554600   0.0974803   3.2822662
H    0.6410199  -0.0340078   4.1482372
H    0.5151128  -0.6771454   2.7838822
O    3.4078850   0.8284218   0.0692904
H    3.1250396   1.1844917  -0.7727689
H    4.2801933   1.1978313   0.2051805
O    0.5241569  -1.9107886   1.4827827
H    1.3953973  -2.1765192   1.1892208
H    0.1288507  -1.4959785   0.7162862
O   -0.6334518  -0.9723077  -0.7520659
H   -1.4770744  -1.3772624  -0.9524749
H   -0.8002211  -0.0314602  -0.8054066
O    1.9778850   1.4449288  -2.0842021
H    1.9810295   1.9583017  -2.8918466
H    1.7464289   0.5593936  -2.3636781
O   -2.9682740  -2.5620405  -0.5177006
H   -3.2519592  -3.3636656  -0.9567577
H   -2.7301337  -2.8435600   0.3654116
O   -1.9563369  -2.8690970   2.0606661
H   -2.1148681  -3.5779343   2.6837783
H   -1.0039508  -2.8350639   1.9731804
O    2.8622158  -1.9124725  -0.1545100
H    3.1696091  -1.0141192  -0.0348353
H    3.6483954  -2.4497764  -0.0592345
O   -2.5000001  -0.1422734   2.8270008
H   -1.6142451   0.0545916   3.1311942
H   -2.4763339  -1.0730071   2.6055828
O    0.8410178   2.2278802  -4.6152775
H    1.0739816   2.6375246  -5.4482064
H    0.5410750   1.3511915  -4.8546570
O   -0.7752310   1.7062296  -0.3535227
H   -0.6825079   2.2908097  -1.1055332
H   -0.0303679   1.9184307   0.2086169
O    1.1697381   2.0412397   1.4111819
H    1.9850791   1.6626853   1.0829033
H    0.9391226   1.4978739   2.1644556
O    1.3065213  -1.2107183  -2.5733017
H    2.0313186  -1.7030118  -2.1883767
H    0.6087417  -1.2610300  -1.9202904
O   -4.2494632  -0.0849732  -0.9287830
H   -3.7756402   0.0686897  -1.7459310
H   -4.0626055  -0.9979669  -0.7111180
O   -0.1345481  -0.3750338  -4.7190586
H    0.4541749  -0.8693737  -4.1490721
H   -0.2131999  -0.9126001  -5.5068959
O   -3.0072251   1.2997088   0.7925198
H   -2.8362756   0.7659645   1.5913181
H   -2.1748241   1.6086205   0.3877140
H   -3.5539302   0.8101844   0.1493518
55
   Energy =    -1045.8764885898  kJ/mol
O   -4.1340244   2.0454281  -3.7634877
H   -3.5313228   1.3734734  -4.0814166
H   -4.2838329   2.6110731  -4.5207554
O    0.2368367   0.2079613  -4.0171218
H    0.6460095  -0.5627475  -3.6241373
H    0.8088421   0.4360452  -4.7496781
O   -1.4384627   1.0653272   1.8981479
H   -1.4556286   0.1084921   1.9029598
H   -0.5784495   1.2880879   1.5423303
O    1.0429377  -1.4423051  -0.0423226
H    0.2752790  -1.6820133   0.4764176
H    1.1898651  -0.5184126   0.1593859
O   -4.3434670   0.0188955  -0.4303315
H   -4.2791984   0.8388302   0.0589822
H   -4.9798855   0.2011548  -1.1214206
O   -3.6631990  -2.5531981   0.6492632
H   -3.7442817  -3.0600200  -0.1584549
H   -4.1583981  -1.7518686   0.4804433
O   -3.5261640   2.2836583   0.7964473
H   -3.9731483   2.8172965   1.4531715
H   -2.7718725   1.9174686   1.2577505
O   -4.7999057  -1.9045005  -3.7581123
H   -5.1883898  -2.1591521  -4.5948224
H   -5.3532296  -1.1894749  -3.4443889
O    0.9784765  -2.0487502  -2.6110881
H    1.7222681  -2.6183422  -2.8065114
H    1.0691718  -1.8466065  -1.6800867
O   -2.6035364   0.0011884  -4.5255623
H   -1.6545069  -0.0537393  -4.4152117
H   -2.9281705  -0.8523613  -4.2393513
O    0.9961291   1.3641119   0.4483851
H    1.7220556   1.9556707   0.6457178
H    0.6439241   1.6850129  -0.3815700
O   -1.6992140  -2.2942014  -2.8918939
H   -2.1845424  -3.0687465  -2.6083670
H   -0.7798723  -2.5550345  -2.8406281
O   -2.5577774   3.2690301  -1.7063012
H   -2.9533676   3.0979316  -0.8518511
H   -3.2100409   2.9661005  -2.3376784
O   -5.9424134   0.3929033  -2.6627064
H   -6.8622513   0.6558414  -2.6379459
H   -5.5026960   1.1020172  -3.1313825
O   -1.2416007  -1.7630339   1.6336020
H   -2.0521904  -2.1067850   1.2585944
H   -1.1216653  -2.2602595   2.4424490
O   -0.5677515   1.5598622  -1.7582430
H   -0.2463318   1.3986879  -2.6451271
H   -1.1941427   2.2766665  -1.8566150
O   -3.8215691  -3.7704635  -1.9781898
H   -4.1440364  -4.6694443  -2.0390135
H   -4.3842654  -3.2730682  -2.5713358
O   -1.9380426  -0.4847051  -1.1269803
H   -1.8685463  -1.1753501  -1.8128122
H   -1.4286320   0.3107058  -1.3719455
H   -2.8698582  -0.2647928  -0.9384494
55
   Energy =    -1045.7684803570  kJ/mol
O   -3.2926837  -0.9698691  -0.7068175
H   -2.5172888  -0.7752549  -1.2328777
H   -3.3723074  -0.2244688  -0.1119313
O   -1.5295935   1.3264498  -5.1959349
H   -0.9899743   1.7244361  -4.5130958
H   -1.2700279   1.7764951  -5.9996365
O   -3.0002765   2.9917932  -1.8478448
H   -3.4906685   2.5275135  -2.5259387
H   -3.3582793   3.8792521  -1.8579424
O    1.6961862   1.9770988  -1.2395893
H    2.2721475   2.6672618  -0.9112679
H    1.2444754   1.6511643  -0.4614021
O   -1.1103628  -0.6253413  -2.2423621
H   -0.4698158  -0.9758042  -1.6237130
H   -0.8516757   0.2879720  -2.3639805
O   -4.0013604   1.4800922  -3.9765312
H   -3.2327517   1.4552257  -4.5461569
H   -4.7042404   1.8095775  -4.5362190
O    0.2582132  -1.8942243  -0.1917906
H   -0.4490565  -2.4583781   0.1202212
H    0.8631130  -2.4898762  -0.6335443
O   -1.7358576  -4.2989022  -2.3134967
H   -2.0027632  -4.0374847  -1.4324328
H   -0.7815485  -4.2275440  -2.3061921
O    1.0524769  -3.8826415  -2.1137032
H    1.3462700  -3.3781333  -2.8719963
H    1.6126131  -4.6585834  -2.1101223
O    0.2645700   0.8201005   0.6566079
H   -0.6746142   0.9985042   0.6123781
H    0.3352672  -0.1259709   0.5309013
O   -2.1836754  -3.2344467   0.2430447
H   -2.7605058  -2.4834104   0.1049782
H   -2.5832447  -3.7136770   0.9686713
O   -0.5417561   2.0741151  -2.8220213
H   -1.1894750   2.6151277  -2.3707822
H    0.2831510   2.2654327  -2.3761771
O   -4.5432055  -1.2378820  -3.1608738
H   -4.4202441  -0.3551696  -3.5095148
H   -4.3566828  -1.1547192  -2.2259169
O    1.6079989  -2.0212389  -4.0874703
H    2.0257871  -1.3569691  -3.5397022
H    2.2074807  -2.1361548  -4.8245369
O   -0.8937316  -1.4656039  -5.3071747
H   -0.0945087  -1.5647524  -4.7901992
H   -1.1017738  -0.5331870  -5.2508868
O    2.7290996  -0.4417868  -2.1879457
H    2.4658789   0.4347392  -1.9081809
H    3.6574299  -0.4970550  -1.9621151
O   -2.5895186   1.4776023   0.4851081
H   -2.9082827   1.9014496   1.2817224
H   -2.8058414   2.0915865  -0.2163754
O   -2.7211934  -2.7800148  -4.1028776
H   -2.0222273  -2.2659344  -4.5493676
H   -2.3491967  -3.3549900  -3.4077462
H   -3.4170024  -2.1965873  -3.7455991
55
   Energy =    -1045.7243623724  kJ/mol
O    0.3768181  -3.5843168  -1.5802082
H   -0.5692792  -3.6992308  -1.4933408
H    0.5172052  -3.4503436  -2.5173282
O   -2.3143047  -3.8585873  -1.3050483
H   -2.6397103  -3.6974959  -2.1904928
H   -2.6497061  -3.1256674  -0.7891166
O   -3.0154811  -2.0446434   0.6367898
H   -3.8710048  -1.6546832   0.4582916
H   -2.4057270  -1.3074914   0.6111381
O   -4.9788045  -0.4170279  -0.6271387
H   -5.9135469  -0.5722467  -0.7613589
H   -4.5701106  -0.6883415  -1.4488500
O   -1.0680077  -0.1503505   0.7980895
H   -0.3635040  -0.4973436   0.2511694
H   -1.2490490   0.7163329   0.4348608
O    0.9739853  -1.1355234  -0.6537488
H    0.8143464  -2.0455099  -0.9033311
H    1.6704703  -1.1848742   0.0007161
O   -3.2431371  -1.1953565  -2.5344702
H   -2.3618247  -0.8230915  -2.5108402
H   -3.2471533  -1.7533148  -3.3119776
O    2.1494258  -2.0989759   1.7551127
H    2.9805694  -2.0372539   2.2254764
H    1.5005365  -1.7543349   2.3683145
O   -0.1041078  -1.1331365   3.1043349
H   -0.1035924  -0.6227129   3.9138525
H   -0.4743251  -0.5425854   2.4485607
O   -1.4082101   2.0459424  -0.9068332
H   -0.9951809   2.8950800  -0.7511939
H   -2.3467911   2.2192606  -0.8369921
O   -1.9614250  -3.2923994   2.8686610
H   -1.3263284  -2.6157559   3.1024498
H   -2.5003455  -2.8905781   2.1875181
O   -2.5979702  -3.4051904  -4.1227649
H   -1.7090895  -3.1732810  -4.3910194
H   -2.9290364  -3.9510532  -4.8357028
O   -2.3336154  -6.2262651  -0.0057250
H   -2.5307308  -5.4521793  -0.5327809
H   -3.1903900  -6.5930033   0.2117415
O   -4.0674916   2.2366793  -0.3976098
H   -4.4912331   1.3814665  -0.4676482
H   -4.6879769   2.8454024  -0.7979914
O   -0.6169352  -0.0847899  -2.6820442
H   -0.8720086   0.8277031  -2.5473393
H    0.0272662  -0.2576635  -1.9957712
O    1.3793688  -4.6654949   0.8206684
H    1.2110871  -4.4684135  -0.1005761
H    1.7002559  -3.8418927   1.1874956
O   -0.0345857  -2.3457181  -4.2204472
H    0.5452126  -2.2742955  -4.9784604
H   -0.1613166  -1.4429017  -3.9293923
O   -0.8354669  -5.3277200   1.8737253
H   -1.4141596  -5.7397325   1.2047364
H    0.0337897  -5.0956188   1.4959589
H   -1.2629312  -4.5516844   2.2826614
55
   Energy =    -1045.4561182381  kJ/mol
O    0.4083870  -0.1895785   2.8530027
H    0.9724802   0.5495178   2.6263164
H   -0.4641065   0.1932132   2.9428742
O   -0.1218406   3.4537242   2.4221265
H   -0.8363290   2.9123572   2.7572074
H   -0.3427778   4.3421118   2.7010631
O    6.1446999   1.7435051   1.0158591
H    5.3517718   1.8259859   0.4864129
H    6.8589039   1.9435563   0.4110920
O    1.9718023   2.5176185  -2.1494272
H    1.9800154   3.3024788  -2.6969472
H    1.2546061   2.6628173  -1.5326631
O    2.8840256  -0.9484943  -0.6528862
H    2.5823541  -0.8536391  -1.5561292
H    2.1012810  -1.2013918  -0.1638003
O    0.7523506  -1.8365560   0.7581187
H    0.5968424  -1.2913749   1.5291220
H    1.0668946  -2.6682879   1.1118635
O    0.3873072   2.1812364  -0.0866798
H   -0.1922615   1.4335381  -0.2312431
H   -0.0746682   2.7227556   0.5529975
O    2.5407373  -3.4510554   2.3421421
H    3.3331179  -3.2668726   1.8380975
H    2.6189294  -4.3738333   2.5834270
O    4.6287147  -2.4359240   0.7739799
H    5.2882607  -2.9723766   0.3345839
H    4.1517434  -2.0107559   0.0615322
O    1.3572169  -0.0868731  -2.8731191
H    1.3565303  -0.3058722  -3.8047254
H    1.5839326   0.8424686  -2.8452751
O    5.6930255  -0.4537521   2.5420453
H    5.9972898   0.2713990   1.9966735
H    5.3903217  -1.1129077   1.9177573
O   -1.9145571   1.3648779   2.8549290
H   -2.3551457   1.2526881   2.0128207
H   -2.6074341   1.2513944   3.5052322
O    2.2442595   1.8184854   2.4198984
H    2.5827360   1.8703038   1.5262544
H    1.6841594   2.5892830   2.5093984
O    3.5710336   1.6208480   0.0428850
H    3.1973969   2.1434560  -0.6664300
H    3.3642096   0.7162011  -0.1909719
O   -0.7923485  -0.2579415  -0.9455046
H   -0.3011131  -0.2480499  -1.7667483
H   -0.4284722  -0.9961448  -0.4571389
O    2.2352680  -1.5587464   4.4437279
H    2.4376203  -2.2779816   3.8457266
H    1.4091384  -1.2015294   4.1185246
O   -2.7688157   1.1986936   0.2839495
H   -2.3225492   0.5616405  -0.2735996
H   -3.6678730   1.2159492  -0.0435401
O    3.7994909   0.3791773   3.9559480
H    3.2309927  -0.3654118   4.2290460
H    4.5555056   0.0706125   3.4217055
H    3.2867991   1.0619771   3.4835951
55
   Energy =    -1045.1677639223  kJ/mol
O    1.0257680   0.3222493   1.2117073
H    0.7282805  -0.3739070   1.7971293
H    0.2469964   0.5633918   0.7104925
O   -2.5778591  -1.0153359  -2.5535081
H   -3.2115336  -1.3442990  -1.9162552
H   -2.7865537  -0.0855083  -2.6413631
O   -1.3184172  -3.1053821   0.4239467
H   -0.8482913  -2.7818248  -0.3442613
H   -1.1261727  -4.0426217   0.4457490
O   -4.0961993   2.7887836  -0.5660598
H   -4.9750237   3.1500914  -0.4521487
H   -4.1052842   1.9732904  -0.0653207
O   -0.9359052   1.1376440  -0.4335515
H   -1.7684354   0.7047476  -0.2455474
H   -1.0769351   2.0495295  -0.1797276
O   -0.2103349  -1.9591591  -1.7989807
H   -0.9866128  -1.4939859  -2.1102006
H    0.0150730  -2.5546289  -2.5134443
O   -1.0363371   3.1044029   3.0690353
H   -1.1670110   3.6494126   3.8447543
H   -0.0863018   3.0650744   2.9606957
O    1.1083791   3.8292531  -0.4038647
H    1.4086334   3.5325281   0.4550026
H    0.1814943   4.0311259  -0.2774407
O   -1.5774710   3.7211889   0.3972217
H   -2.4953576   3.7055063   0.1268708
H   -1.6074908   3.6620036   1.3519191
O   -2.3783640   0.5519918   3.0192588
H   -1.7230613  -0.1451442   3.0400186
H   -1.8740434   1.3585468   3.1240492
O    1.5474535   2.7456622   2.1784513
H    1.5276451   1.8117750   1.9703318
H    2.3745125   2.8703568   2.6435060
O   -3.8880736  -2.1665849  -0.2676214
H   -3.1297107  -2.6589765   0.0458871
H   -4.6163929  -2.7846127  -0.2089363
O    1.9801165  -0.2175375  -1.3476791
H    1.9145103  -0.1492197  -0.3953767
H    1.2478416  -0.7801378  -1.5988876
O   -3.1779074   1.7566051  -2.9645446
H   -3.5249104   2.1991555  -2.1902130
H   -3.8542048   1.8741965  -3.6313619
O   -0.5577325   2.0251712  -3.8796223
H   -0.5941228   2.7459110  -4.5081612
H   -1.4252246   2.0150902  -3.4756333
O   -3.4448319   0.4691558   0.5535827
H   -3.1786392   0.4771830   1.4727825
H   -3.8084128  -0.4054441   0.4167059
O   -0.4572812  -1.5862009   2.6280800
H   -0.7532661  -2.1895815   1.9467753
H   -0.1773243  -2.1536582   3.3460408
O    1.4398912   2.0928955  -2.2469255
H    0.6672864   2.0651042  -2.8423204
H    1.3101304   2.7394710  -1.5276982
H    1.6476461   1.2071361  -1.8941452
55
   Energy =    -1045.1392415648  kJ/mol
O   -1.9423620  -0.6849452  -0.8543307
H   -2.4433796  -0.1453754  -0.2430229
H   -1.3474860  -0.0709135  -1.2843758
O   -1.6696327   2.5611237  -5.2315849
H   -1.2853427   3.0821344  -4.5268010
H   -1.8020461   3.1841984  -5.9457949
O   -3.6082808   2.8766940  -1.7477593
H   -3.7776626   2.2839662  -2.4797666
H   -4.3439980   3.4886073  -1.7593173
O    1.1909942   3.9017390  -0.7510984
H    0.7734222   3.2826090  -0.1526311
H    1.2428745   4.7179651  -0.2541732
O   -0.2005921   0.6897103  -2.3174947
H   -0.2666517   1.6119767  -2.5642984
H    0.6767821   0.6032009  -1.9452288
O   -3.7537498   1.2093936  -4.0370598
H   -4.5485174   1.1784019  -4.5692583
H   -3.1208792   1.6811073  -4.5781810
O    1.3462630  -0.3170722   1.2637764
H    1.7717446  -0.5081928   2.0994136
H    0.8646044  -1.1163038   1.0514437
O    1.3196439  -2.2365102  -2.4201811
H    1.8795712  -1.4972490  -2.1839069
H    0.8455742  -2.4452396  -1.6154817
O    2.2995748   0.1476540  -1.2856761
H    2.2147278   0.0564330  -0.3368184
H    2.9002996   0.8832907  -1.4032334
O    0.0087903   2.2201885   0.9486964
H    0.3877598   1.3520064   1.0846862
H   -0.9222096   2.0551305   0.8008908
O   -0.0756490  -2.3385525   0.0715148
H   -0.8824212  -1.8758178  -0.1539768
H   -0.3714115  -3.1697747   0.4422512
O   -0.0573136   3.3680863  -3.2328696
H    0.0912328   3.8313811  -2.4087682
H    0.8115258   3.2959067  -3.6275333
O   -2.7059830  -1.3820093  -3.4377853
H   -3.0940692  -0.5658478  -3.7526198
H   -2.6363381  -1.2648352  -2.4905414
O    2.3312865   2.5268590  -4.3493477
H    2.8616783   2.9058535  -5.0499895
H    2.9053542   2.5330935  -3.5836725
O    0.4535006   0.6118862  -5.5075871
H   -0.2710476   1.2370607  -5.5014267
H    1.1556625   1.0536678  -5.0304613
O    3.4073402   2.6800032  -1.7959857
H    4.2442300   3.0532639  -1.5200451
H    2.7488212   3.2070379  -1.3438369
O   -2.7543978   1.5918148   0.5070058
H   -3.3376831   1.7426752   1.2505585
H   -3.1443319   2.0925392  -0.2092886
O   -0.2954441  -1.5449575  -4.2901420
H   -1.2144372  -1.4829592  -3.9679722
H   -0.0122529  -0.7139336  -4.7160383
H    0.3148986  -1.8019312  -3.5734608
55
   Energy =    -1044.7757300112  kJ/mol
O   -2.0709839  -0.8786572  -1.7980585
H   -2.6881537  -0.9346597  -2.5273159
H   -1.7176239  -1.7640741  -1.7142433
O    1.6214007  -4.2760590  -1.9719141
H    2.1819345  -4.6737672  -1.3059701
H    1.6938428  -4.8601564  -2.7265224
O    3.5469292   0.9173156   0.8438726
H    2.7029719   1.3167701   0.6340550
H    3.3800889   0.4056391   1.6352024
O    4.3986590  -2.8515062   1.0467828
H    3.9837619  -2.3380779   1.7396774
H    4.5861192  -2.2157055   0.3565166
O   -0.2441060  -0.0712011   1.6999261
H   -1.1568631  -0.1819796   1.4344944
H    0.0249848   0.7533647   1.2955346
O    0.6127827  -1.0234763   4.0189514
H    0.1974086  -0.5006612   3.3334005
H    0.4481874  -0.5356387   4.8256571
O    0.9293477   1.8704295   0.2424111
H    0.7932318   2.8173787   0.2176964
H    0.6883858   1.5704397  -0.6338279
O   -2.3852674  -3.3845533   1.5173323
H   -3.1384079  -3.9672017   1.6129959
H   -1.8892962  -3.4984846   2.3278158
O    3.0611982  -5.0137149   0.2822561
H    3.6196942  -4.2807869   0.5406166
H    3.6168666  -5.7862252   0.3838023
O   -0.8824774  -3.1571784  -0.9743555
H   -1.2125535  -3.5419506  -0.1626590
H   -0.1909857  -3.7543363  -1.2591236
O    4.5131004  -0.8116521  -0.9173527
H    4.2729556  -0.0671604  -0.3660688
H    5.2785257  -0.5108172  -1.4067132
O    0.6688249  -4.2475828   1.3130811
H    0.4779904  -4.2935593   2.2497345
H    1.4875031  -4.7325379   1.2109250
O    0.2905643   0.6823433  -2.0343668
H   -0.5709274   0.2658635  -2.0192730
H    0.9048769  -0.0414165  -2.1553754
O   -2.6761984  -0.6112641   0.9397704
H   -2.7646004  -1.5367466   1.1667472
H   -2.6607575  -0.5992881  -0.0170313
O    3.3132576  -0.9664454   3.0205796
H    3.9182230  -0.7945808   3.7419191
H    2.4549924  -1.0349030   3.4383661
O    2.0287337  -1.5503003  -1.6809548
H    1.9885819  -2.4358925  -2.0414622
H    2.9638494  -1.3519876  -1.6353258
O   -0.5373934  -3.5509797   3.6950479
H   -0.1832269  -2.6966818   3.9412035
H   -0.7149114  -3.9863443   4.5285923
O    1.2903435  -1.8353694   0.7432252
H    1.5204505  -1.7175462  -0.1977074
H    0.6237474  -1.1828071   1.0295774
H    0.9942792  -2.7473736   0.9242774
55
   Energy =    -1044.7534250940  kJ/mol
O   -3.2240902   0.6917422  -1.0339320
H   -2.6202469   0.1713092  -1.5634356
H   -2.7432516   0.8684152  -0.2255805
O    1.6467599   1.6057395  -3.1566775
H    1.6607243   0.6489889  -3.1398075
H    2.5637094   1.8572062  -3.2653946
O   -0.2082777   2.3827900  -1.2184218
H   -0.1316349   3.3147606  -1.0149324
H    0.5390950   2.1991452  -1.7872451
O    0.8852251  -3.2121292  -1.4817786
H    1.5754735  -3.6006560  -0.9446982
H    0.2378415  -2.8986474  -0.8505299
O   -1.7957534  -0.6737764  -2.8246367
H   -0.8389919  -0.6930360  -2.8340001
H   -2.0542037  -1.5951671  -2.8149504
O   -0.5764852   2.1416572  -4.7746702
H   -0.4493833   2.8717853  -5.3801530
H    0.2556290   2.0697395  -4.3074818
O   -3.5488425  -3.1477263  -0.1867265
H   -4.2375280  -2.4911092  -0.2887927
H   -3.9130498  -3.7837723   0.4286188
O   -4.8863226  -1.5641655  -3.7408962
H   -5.1512209  -1.3589232  -2.8444835
H   -4.2591480  -2.2809629  -3.6475974
O   -2.8124326  -3.2390888  -2.8470126
H   -2.1585132  -3.8791631  -3.1272724
H   -3.0250920  -3.4909894  -1.9485843
O   -0.8666587  -2.2401824   0.2554293
H   -0.8679875  -1.2881337   0.3526541
H   -1.7901401  -2.4730818   0.1616680
O   -5.1889032  -1.0897009  -0.9539230
H   -4.6122451  -0.3329840  -0.8505003
H   -6.0236757  -0.8080867  -0.5801590
O    1.0181981  -0.9935892  -3.1477481
H    1.2134852  -1.6870593  -2.5178168
H    0.9367287  -1.4472581  -3.9864367
O   -3.1274551   2.3377583  -3.3276654
H   -3.1678203   2.0034442  -2.4318664
H   -2.1919476   2.3888664  -3.5227675
O    0.1285717  -2.4238396  -5.3586400
H   -0.0830232  -3.2466236  -4.9180661
H    0.5511131  -2.6904846  -6.1748572
O   -1.5755192  -0.1828680  -6.0914824
H   -1.0472520   0.5075567  -5.6913590
H   -1.1946696  -0.9971214  -5.7631589
O   -0.3879634  -4.4894907  -3.5506821
H   -0.1849998  -5.4187135  -3.6565216
H    0.1200148  -4.2184974  -2.7862398
O   -1.0160964   0.5973847   0.6872871
H   -0.5483977   1.2285820   0.1407534
H   -0.7820605   0.8365229   1.5838870
O   -3.7810417   0.4284261  -4.9103757
H   -3.5925881   1.1658835  -4.2997797
H   -2.9796314   0.1569592  -5.3964138
H   -4.1837320  -0.3263800  -4.4410209
55
   Energy =    -1044.7082619317  kJ/mol
O    0.0565635  -1.5206222  -1.1214821
H   -0.4554272  -2.3071608  -1.3087622
H    0.5834041  -1.3841904  -1.9086775
O    2.1558433   1.6171226  -4.4216794
H    2.9938565   2.0780875  -4.3885639
H    1.8417358   1.7542166  -5.3152077
O    1.7384068   4.0428918   1.2677909
H    2.6146101   3.6603396   1.3098970
H    1.1543902   3.3355008   1.5405065
O    4.1291081   4.3749493  -1.7478879
H    4.3751360   4.0468173  -0.8832199
H    3.2366371   4.7016350  -1.6355344
O    1.2166010   0.0174561   2.9796527
H    0.6100593   0.7332114   2.7908331
H    0.7861242  -0.4859178   3.6704173
O    5.7551194   0.9730844   0.7290414
H    5.8776144   0.9501773  -0.2198113
H    5.4324242   0.0997624   0.9504636
O   -0.2278917   2.0674937   1.9033890
H   -0.9782016   2.4947901   2.3160682
H   -0.5747747   1.7103379   1.0860988
O    4.6009956  -1.7859904   0.4513090
H    4.9019248  -2.4812231   1.0360691
H    3.6746375  -1.6767306   0.6652581
O    4.5553488   2.7845752  -3.7952384
H    4.4163500   3.4425901  -3.1143956
H    5.1925324   3.1831845  -4.3876563
O    2.0257740  -0.7484726  -2.7899456
H    2.1048080  -0.1219944  -3.5090630
H    2.8382112  -1.2532748  -2.8211185
O    1.4086997   4.8559512  -1.2071958
H    1.4226488   4.7018966  -0.2627786
H    0.9044522   5.6626415  -1.3112941
O    4.9721274   0.8031723  -1.9774782
H    5.0056036   1.3805570  -2.7399462
H    4.9882095  -0.0804144  -2.3447209
O   -1.0073571   1.0771208  -0.4636438
H   -0.8356372   0.1520925  -0.6388185
H   -0.5154407   1.5444716  -1.1385162
O    2.0644143  -0.8718874   0.6321572
H    1.7113748  -0.6376836   1.4902732
H    1.3231987  -1.2563274   0.1645498
O    4.4813917   3.4028663   0.9178627
H    5.0493192   3.9301080   1.4794015
H    4.8507919   2.5211962   0.9631674
O    0.9816938   2.3286633  -2.0242390
H    1.2143172   2.2088492  -2.9447727
H    1.0303963   3.2743116  -1.8855720
O    4.6026613  -1.8912922  -2.3054329
H    4.6789597  -2.0686434  -1.3681089
H    5.1125397  -2.5850921  -2.7231854
O    2.8162406   1.2357437  -0.6220966
H    3.6147779   1.0562453  -1.1534195
H    2.1099420   1.6320498  -1.1664031
H    2.5041751   0.4304168  -0.1679498
55
   Energy =    -1044.6870274376  kJ/mol
O   -0.0213069   2.8021699   1.0661868
H   -0.5846052   3.5755335   1.0875174
H    0.1554301   2.6596314   0.1365105
O   -2.2908185   0.3579887  -3.4441933
H   -1.5659140   0.8064366  -3.8792325
H   -2.9199034   0.1839208  -4.1440532
O   -2.3742915   1.8793898  -1.0965643
H   -2.5533889   1.3631167  -1.8822089
H   -3.1964552   1.8643683  -0.6070008
O    0.0106759   4.4837758  -3.9472850
H   -0.2239660   5.0857336  -4.6532887
H   -0.6954290   4.5767989  -3.3080559
O    0.9608804   2.1196137  -1.3065937
H    0.3955225   1.8567493  -2.0326268
H    1.4337526   2.8839484  -1.6352814
O   -1.0233881  -1.2861938  -1.6214296
H   -1.5719190  -0.8823663  -2.2936560
H   -1.4273770  -2.1390715  -1.4625467
O    1.9596944   5.8179390   0.1248698
H    2.4676312   6.6028227   0.3293429
H    2.2806377   5.1577358   0.7388554
O    3.6858966   1.4482799   0.1964935
H    3.7903310   1.7691805  -0.6990329
H    3.3270423   2.1933822   0.6780509
O    2.2414332   4.3968428  -2.3133228
H    1.5629216   4.6542965  -2.9371745
H    2.1782586   5.0427422  -1.6099920
O   -1.8120407   4.5117748  -2.0262070
H   -2.0279320   3.6251417  -1.7378949
H   -1.5100677   4.9549667  -1.2335882
O    2.4599243   3.5840133   1.6293890
H    1.5559658   3.2699232   1.6369811
H    2.7225212   3.5815631   2.5496543
O   -0.0368919   1.7070142  -3.9395240
H    0.8049752   1.3535366  -4.2261677
H   -0.0081867   2.6296792  -4.1919455
O   -0.3731609   0.0019492   0.9204895
H   -0.5004694   0.9325942   1.1036389
H   -0.8598093  -0.1520439   0.1109768
O    2.5230196   0.5660410  -4.0417860
H    3.1022143   1.1655443  -3.5717002
H    3.0464354   0.2569185  -4.7809277
O    1.7422898  -1.4555327  -2.1965622
H    0.7861487  -1.4464824  -2.2361052
H    2.0152992  -0.8036436  -2.8418201
O    4.0208247   2.3731157  -2.5260823
H    4.9306573   2.5799357  -2.7388765
H    3.5672594   3.2147500  -2.5682891
O   -0.8166674   5.4888806   0.4501935
H    0.0869346   5.7983357   0.3902587
H   -1.2842253   6.1976310   0.8916839
O    2.0259377  -0.5114848   0.1567331
H    1.9761757  -0.9151796  -0.7302505
H    2.6121953   0.2685686   0.1588331
H    1.1382309  -0.2887121   0.4951626
55
   Energy =    -1044.4645605175  kJ/mol
O   -3.3933445  -4.0387461  -0.1807093
H   -4.1570642  -4.5942172  -0.3357424
H   -2.7346536  -4.6317573   0.1802827
O   -2.3340649  -0.5606428  -3.4734706
H   -1.5673672  -0.0471927  -3.7272324
H   -2.9397633  -0.4666391  -4.2084154
O   -0.6417284   1.4807566   2.0350766
H    0.2011317   1.2453537   1.6477480
H   -0.9721886   0.6627664   2.4059397
O    0.2084713   2.4267236  -1.6503649
H    0.8234861   2.1237486  -0.9826716
H   -0.5969225   2.6126424  -1.1680514
O   -0.1587020  -2.6719711   1.6359939
H   -0.5876928  -3.5167674   1.5013191
H   -0.6656506  -2.2536232   2.3315796
O    2.4227873  -3.0556935   0.5199663
H    1.7848296  -2.9296129   1.2220809
H    1.9367734  -3.5117943  -0.1667752
O   -1.7732784  -0.9915325   3.0199065
H   -2.0571483  -0.9435701   3.9325778
H   -2.5744819  -1.1719113   2.5285943
O    0.6114862  -4.4160631  -1.2917421
H    0.0207835  -3.8148746  -1.7450566
H    1.0251657  -4.9198560  -1.9923941
O    0.0405763   0.7684107  -3.6949888
H    0.3732708   1.2028627  -4.4801112
H    0.0782635   1.4404361  -3.0146854
O   -1.5264580  -2.8688799  -1.9489289
H   -2.3381565  -3.2234525  -1.5866100
H   -1.8126990  -2.2739410  -2.6417240
O   -2.0643530   2.4991325   0.0385532
H   -2.6227155   3.2433226   0.2627490
H   -1.6423394   2.2587917   0.8631695
O    1.1871275  -1.2976248  -2.2548974
H    0.9515970  -0.6244209  -2.8929986
H    2.0465003  -1.0299290  -1.9298303
O   -3.7204623  -1.5780153   1.2879709
H   -3.5685440  -1.0136720   0.5301525
H   -3.6907230  -2.4670099   0.9349050
O   -1.0339863  -5.1595285   0.7392158
H   -0.8456067  -5.9711963   1.2099170
H   -0.4257441  -5.1639250   0.0003834
O    1.8045113   1.4378364   0.5054025
H    2.4208549   2.0603653   0.8906681
H    2.3457889   0.6910056   0.2502289
O   -2.6181418  -0.0096781  -0.7846209
H   -2.7264427  -0.0772433  -1.7330708
H   -2.6010505   0.9313809  -0.6115106
O    3.2509202  -0.7352069  -0.5018589
H    4.2024864  -0.6888078  -0.5925245
H    3.0928288  -1.5657860  -0.0535324
O   -0.2792579  -0.8936799  -0.2131888
H    0.2396611  -1.1055953  -1.0119382
H   -1.1823524  -0.6046006  -0.4434909
H   -0.2954318  -1.6453547   0.4088312
55
   Energy =    -1044.3548327255  kJ/mol
O   -0.7366677  -1.5671721  -1.2426928
H   -0.2295378  -0.8006842  -1.5094641
H   -0.9383412  -1.4122133  -0.3201058
O   -1.3564339   3.3126782  -4.0560523
H   -1.5677154   4.1534601  -4.4613880
H   -0.8739711   3.5434155  -3.2624269
O   -2.2550512   2.2427224  -0.2451910
H   -2.9466117   2.6712297   0.2587702
H   -2.6842540   1.9660888  -1.0545797
O    2.5569027   3.3622985  -1.1115090
H    3.0921252   4.0099439  -0.6533130
H    2.5478929   2.6030696  -0.5289788
O    0.5077552   0.4605029  -2.3871984
H    0.3841685   1.3605762  -2.0864567
H    1.4571824   0.3416363  -2.4048053
O   -3.1423234   1.5989648  -2.8320785
H   -2.6634202   2.2324915  -3.3660699
H   -4.0557795   1.7030388  -3.0978189
O    2.9267271  -3.3267185   0.0272526
H    2.2754295  -3.5101859  -0.6495061
H    3.4628929  -4.1185121   0.0652058
O    1.8209200  -2.1880600  -4.2425922
H    1.5215102  -2.7634103  -3.5389040
H    2.4398508  -1.5933892  -3.8193398
O    4.0117440  -0.8626908  -0.2589271
H    3.7006897  -1.7584899  -0.1299293
H    4.8700481  -0.8435045   0.1639170
O    2.2385041   1.2242176   0.4415949
H    1.3485863   0.8855172   0.5374051
H    2.7751840   0.4476061   0.2844304
O    0.9361473  -3.5558981  -1.9294725
H    0.2619302  -2.9555333  -1.6119120
H    0.4823673  -4.3917429  -2.0357662
O   -0.0887957   3.1559905  -1.7138079
H    0.7309022   3.5120109  -1.3714687
H   -0.6760094   3.1366326  -0.9583897
O   -2.1827160  -1.0058038  -3.5876766
H   -1.8779983  -1.3271694  -2.7393119
H   -2.5438052  -0.1395313  -3.4004927
O    3.0335519   2.4222216  -3.7082244
H    2.9508867   2.8694125  -2.8661804
H    3.6038240   2.9898174  -4.2263711
O    0.6802714   1.7305251  -5.3095855
H    1.4182824   1.9169846  -4.7295650
H   -0.0267689   2.2878284  -4.9849959
O    3.1393844  -0.2063331  -2.7839696
H    3.5032215   0.5992297  -3.1507696
H    3.6688573  -0.3758286  -2.0050082
O   -0.5164402   0.3074589   0.8901505
H   -1.1660578   0.9464218   0.5976190
H   -0.6440592   0.2518233   1.8369711
O   -0.0888957  -0.7229855  -5.0692372
H    0.2015682   0.2069982  -5.1235201
H    0.6366637  -1.3042864  -4.7728617
H   -0.8740681  -0.8163588  -4.4974231
55
   Energy =    -1044.2454853807  kJ/mol
O    2.8809849   1.1821458  -4.4338052
H    2.9900359   1.3498645  -5.3696629
H    2.0240041   1.5517445  -4.2220696
O   -1.4664252   0.8099660  -2.0678018
H   -2.2861664   0.5943432  -2.5120793
H   -1.7344083   1.0923985  -1.1935775
O    3.0692362  -1.8542170   1.3405832
H    3.0331549  -0.9919344   1.7541265
H    3.6582768  -1.7384227   0.5952818
O    0.5721059  -2.3020801   0.6610897
H    0.2641337  -3.1993694   0.7870910
H    1.4904603  -2.3236956   0.9294349
O    5.8863752   0.8976462  -0.6410236
H    5.6616674  -0.0318289  -0.6788887
H    6.8432195   0.9136366  -0.6476997
O    4.2567435   2.4694532   1.2579583
H    4.8847625   1.9909970   0.7171043
H    4.0369130   3.2445907   0.7415402
O    4.7567338  -1.5526621  -0.9602293
H    4.2006685  -1.4800280  -1.7357078
H    5.2519980  -2.3603897  -1.0949172
O    1.1219145   4.7761283  -1.7867227
H    2.0443183   4.9144206  -1.5724851
H    0.7851303   5.6521250  -1.9739587
O   -1.7051125   1.6453198   0.5162164
H   -2.4934642   1.9164797   0.9861369
H   -1.2840048   1.0134350   1.0986606
O    0.7973296   2.2327018  -3.0911796
H   -0.0741528   1.9088823  -2.8642198
H    0.7929010   3.1484670  -2.8133205
O   -0.2247617   0.0532670   1.9934993
H   -0.0578909  -0.8258340   1.6541074
H    0.6435395   0.4013797   2.1952961
O    0.6731399   3.0406435   0.3408626
H    0.6483465   3.7510155  -0.2999246
H   -0.2369697   2.7548830   0.4176256
O    3.0630730  -1.3231354  -3.0286566
H    2.1716299  -1.3089745  -2.6808350
H    3.0909048  -0.5934238  -3.6472014
O    3.9907318   2.0709187  -2.1182919
H    4.7941038   1.6163470  -1.8656868
H    3.8356233   1.7993260  -3.0227421
O    2.5427606   0.6697140   2.4834212
H    2.7632012   0.7864929   3.4073367
H    3.0203921   1.3659720   2.0329278
O    0.7371270  -0.7640311  -1.5479298
H   -0.1194195  -0.4185260  -1.7985403
H    0.5484400  -1.3885295  -0.8477511
O    3.7415173   4.5055621  -0.9762530
H    4.0212954   3.8105520  -1.5716827
H    4.4176375   5.1779264  -1.0577337
O    2.1055551   1.1594424  -0.5643326
H    1.5415699   1.8802946  -0.2259859
H    1.5702943   0.4493790  -0.9661924
H    2.7744156   1.4964361  -1.1898296
55
   Energy =    -1044.1706834199  kJ/mol
O   -2.5922429   4.0110570   1.8109994
H   -2.0446919   3.8387698   1.0452604
H   -2.8029792   4.9426102   1.7505830
O    2.0734328   1.9767510   3.3200375
H    2.0936995   1.0294377   3.1857316
H    1.9405944   2.3403825   2.4448362
O    1.7221200  -0.8003878   3.3449557
H    0.9520623  -1.0375792   2.8286200
H    2.4170173  -1.3695456   3.0147611
O    2.4108002  -2.3959652   0.8676106
H    1.6488426  -2.8701412   0.5353020
H    3.1584290  -2.9398181   0.6203729
O   -0.6689218  -1.5068024   2.2111297
H   -1.0850762  -0.7601818   1.7807526
H   -0.6033009  -2.1723583   1.5266002
O   -2.0823335   0.4548542   1.0056735
H   -1.7664046   1.3406674   0.8285432
H   -2.8147143   0.5775526   1.6093412
O    2.1095022   1.7785331  -2.4801229
H    2.2638781   0.9688967  -1.9938017
H    2.7429059   1.7522908  -3.1970346
O   -3.6187911   0.5252383   3.3972235
H   -4.5521957   0.5803925   3.6010986
H   -3.3142388  -0.2465817   3.8740810
O   -2.1233671  -1.5583992   4.4807766
H   -2.4596601  -2.3825083   4.8323480
H   -1.6749987  -1.8074195   3.6728126
O   -0.1684048  -3.0897922  -0.0708148
H   -0.5466532  -3.9264894  -0.3404760
H   -0.4617781  -2.4681376  -0.7366444
O    0.1845878  -0.4269913   5.7439844
H    0.8303044  -0.7682074   5.1255405
H   -0.6420879  -0.8248546   5.4716549
O   -0.6372680   1.6988900  -2.6582218
H    0.3033861   1.8109860  -2.7940730
H   -1.0360162   2.0136575  -3.4692536
O    1.6692867   2.4925736   0.5770842
H    2.2449678   3.0403695   0.0438279
H    1.7985404   1.6071669   0.2376736
O    1.7563978  -0.0172576  -0.4753394
H    0.8516660  -0.2982232  -0.6108753
H    2.1707507  -0.7521687  -0.0235999
O   -0.8585331  -0.6999183  -1.1650079
H   -0.8936873  -0.1127668  -1.9199043
H   -1.5069489  -0.3469166  -0.5560761
O   -2.0409390   2.7415826   4.1930313
H   -2.6177053   2.0048958   3.9918237
H   -2.0858441   3.3002907   3.4173510
O   -0.9994266   2.7337744  -0.0123723
H   -1.0327262   2.5709734  -0.9548363
H   -0.0652087   2.7662177   0.1926535
O    0.2282995   2.0418409   5.0754608
H   -0.6337556   2.3085566   4.7040994
H    0.1916263   1.1389103   5.4436415
H    0.9406866   2.1263104   4.4139813
55
   Energy =    -1044.1520319472  kJ/mol
O    1.0544427  -1.8898053   1.6872082
H    1.1517984  -1.2172312   1.0134002
H    1.5269702  -2.6465405   1.3409124
O    4.0822790   2.1698455   0.0412227
H    3.9939456   1.6189594  -0.7363202
H    4.6699144   2.8749047  -0.2297523
O    4.8332005  -1.7716905   0.0056803
H    4.8533516  -1.1908044   0.7659543
H    5.7304931  -2.0949650  -0.0731283
O    2.2501826  -0.6816636  -3.8926566
H    1.8338455  -1.4576953  -3.5181043
H    2.4858383  -0.9418953  -4.7829358
O    1.1675625   0.1171976  -0.0883745
H    0.3994918  -0.0656021  -0.6292100
H    1.9037989   0.0864921  -0.6990007
O    4.6380817   0.2364621   1.9298004
H    5.3630103   0.4460469   2.5183614
H    4.5540159   1.0071833   1.3687540
O   -1.2826471  -0.8049827  -1.1407710
H   -1.5182098  -1.3346790  -0.3793360
H   -1.8427859  -0.0316084  -1.0776199
O   -1.7592194   0.9193359   2.1527294
H   -2.0645063   1.2647416   1.3140720
H   -1.7622016  -0.0305627   2.0363891
O   -2.4605875   1.6704255  -0.4832545
H   -3.3153480   2.0517460  -0.6828300
H   -1.8297579   2.2975163  -0.8363302
O    0.9324738  -2.4571414  -2.3682667
H    1.4240090  -2.7633363  -1.6063683
H    0.1339740  -2.0775797  -2.0019577
O   -1.6250686  -1.8180179   1.4628997
H   -2.1759736  -2.4803534   1.8796331
H   -0.7308371  -2.0722281   1.6900086
O    3.5381802   0.1200542  -1.6028120
H    3.3116986  -0.0805386  -2.5107327
H    4.0689145  -0.6236189  -1.3179917
O    2.1690488  -0.0196868   3.4013275
H    3.0203093   0.1158782   2.9856004
H    1.8299655  -0.8189227   2.9987165
O   -0.2558726   2.9564196  -1.4850792
H   -0.0308170   2.3009951  -2.1450944
H   -0.2855273   3.7823902  -1.9675151
O    1.4920649   3.1947237   0.7314185
H    0.9393458   3.0293414  -0.0321269
H    2.3462131   2.8359050   0.4915618
O    0.0275126   0.9341104  -3.2543961
H    0.8249578   0.5366082  -3.6035729
H   -0.5216690   0.1910662  -3.0051248
O    2.5508538  -3.3943773  -0.1449984
H    2.7440023  -4.3308295  -0.1850263
H    3.4086934  -2.9749619  -0.0813340
O    0.5600876   1.8394600   2.6799476
H   -0.3237023   1.4782271   2.4784238
H    1.1744243   1.1361586   2.9630436
H    0.9191855   2.3405404   1.9235398
55
   Energy =    -1044.1471228889  kJ/mol
O   -2.3017678  -0.1379582  -1.5438253
H   -2.5060421  -0.5471892  -0.7031986
H   -3.1555755   0.0608341  -1.9276810
O   -2.9755778  -1.1617478   0.9263360
H   -2.8907346  -2.0822418   1.1740128
H   -3.9088544  -0.9726599   1.0216869
O    2.3583652   2.8938256   3.0753152
H    2.8348930   3.4161136   3.7202864
H    1.4382435   2.9924760   3.3192320
O   -2.9929654   4.1946244   2.9605629
H   -3.6054476   4.4382190   3.6543773
H   -3.3412525   3.3751365   2.6098680
O   -0.3058615   3.9232434   0.3560480
H   -0.8472056   4.7120685   0.3325400
H   -0.6863194   3.3512016  -0.3101886
O   -1.2038612   2.3741295  -1.6715044
H   -0.5410174   2.3356226  -2.3607116
H   -1.4659599   1.4632315  -1.5395184
O   -3.4394472   1.9627085   1.5258284
H   -4.2076648   1.3926956   1.5537256
H   -3.4613013   2.3522270   0.6519583
O    0.9242048   1.7496941  -3.3736539
H    0.9853466   1.7996244  -4.3273938
H    1.7616532   2.0917016  -3.0613045
O    3.2223401   2.4691796  -2.1378921
H    3.9355130   3.0473610  -2.4079698
H    3.0762933   2.6825836  -1.2164908
O   -2.6725673   5.5190559   0.5268962
H   -2.8348065   6.4621076   0.5133578
H   -2.8547944   5.2571725   1.4291499
O    2.1360504   2.6796732   0.3996609
H    2.4910080   2.7932733   1.2811093
H    1.4260868   3.3188572   0.3426811
O   -5.4420109   0.0630187   0.8128017
H   -5.5326666   0.3231899  -0.1036828
H   -6.3302934  -0.1647060   1.0865661
O   -0.8197849   0.2957036   2.0967677
H   -1.6926065   0.1209453   1.7453516
H   -0.8774324   1.1822700   2.4524756
O   -0.4211872   2.9180284   2.9016326
H   -0.4529599   3.3040729   2.0265261
H   -1.1421734   3.3341183   3.3737548
O   -3.6546933   3.2718485  -0.9624853
H   -2.8181536   3.1810402  -1.4183433
H   -3.6551336   4.1725193  -0.6389993
O    0.4675540  -0.5564589  -1.8471491
H    0.7302233   0.0856847  -2.5063211
H   -0.4801541  -0.6359198  -1.9538569
O   -5.0049728   1.0174948  -1.7435407
H   -5.6258294   1.0447155  -2.4713095
H   -4.7536280   1.9309403  -1.6082837
O    1.1040474   0.3045094   0.4770308
H    1.5004460   1.1950799   0.4330076
H    0.3470505   0.2834264   1.0924142
H    0.8493757  -0.0143966  -0.4093252
55
   Energy =    -1043.7397765309  kJ/mol
O   -0.8199513  -0.1282840  -1.6407564
H   -1.0637569  -0.4173210  -2.5198853
H   -0.1865839   0.5742443  -1.7861899
O    4.6606664   1.2570535  -1.8389622
H    5.5869707   1.3878991  -2.0406823
H    4.2189171   2.0021153  -2.2458918
O    1.8923744   0.3771019  -4.2650754
H    2.4385386   0.6263354  -5.0103529
H    2.4334686  -0.2332708  -3.7645621
O    1.1709801   4.1655313  -4.2069356
H    1.3185972   4.7448473  -4.9542330
H    0.4635172   3.5859295  -4.4887322
O    1.0691540   1.7494327  -1.8581316
H    1.3990114   1.6557021  -2.7515856
H    0.7031496   2.6331983  -1.8289694
O    3.2819059  -1.0255272  -2.3704434
H    3.8867690  -0.3194318  -2.1436808
H    3.8413603  -1.7937208  -2.4833178
O   -2.6266550   3.4081644  -2.2829668
H   -2.7473825   2.7591681  -1.5900887
H   -3.4756159   3.8441488  -2.3539186
O   -0.2672797   2.2367072   1.4728366
H   -0.0034219   3.1299093   1.2527904
H   -0.9958489   2.0491392   0.8813500
O   -0.0920688   4.3514937  -1.7587264
H   -1.0158062   4.2069235  -1.9628339
H    0.2903676   4.6571369  -2.5810255
O   -1.0386536   2.6387072  -4.5704308
H   -1.6843962   2.8188987  -3.8874969
H   -1.0213107   1.6842828  -4.6384346
O   -2.4148903   1.5190876  -0.2901608
H   -3.1412444   1.1400662   0.2044136
H   -2.0248940   0.7764249  -0.7508194
O    3.6149567   3.5617683  -2.7302451
H    2.8391388   3.6737945  -3.2792514
H    3.3885924   3.9897981  -1.9047749
O    1.3245084  -1.3217597  -0.2836787
H    0.5061081  -1.1386629  -0.7447077
H    1.9978931  -1.2739587  -0.9619998
O    3.3128403   4.4608084  -0.0132700
H    2.4527451   4.7101966   0.3242105
H    3.8962512   5.1627054   0.2745207
O    3.8805159   1.8308179   0.8068611
H    4.2197607   1.5288195  -0.0354935
H    3.6994190   2.7609524   0.6730517
O    0.6786595   4.8300024   0.7260986
H    0.3478362   5.5823526   1.2163806
H    0.2976894   4.9259514  -0.1465450
O   -0.7699848  -0.2056489  -4.4570245
H    0.1805829  -0.2201143  -4.5668560
H   -1.0981479  -0.8042725  -5.1277033
O    1.7161467   0.6125797   1.3357943
H    1.5598952  -0.1242523   0.7154317
H    2.5461483   1.0814851   1.1274422
H    0.9576809   1.2261926   1.3556557
55
   Energy =    -1043.5285408706  kJ/mol
O   -1.7952042   1.3972577  -2.1320091
H   -2.3757891   2.1321649  -1.9353272
H   -2.3680108   0.7361922  -2.5202568
O   -0.8695723  -0.6354628   2.5970674
H   -0.9454224  -0.1060145   1.8034791
H   -1.7705236  -0.7412715   2.9019325
O   -2.3885481  -1.9000250  -0.9088730
H   -2.7654193  -1.6448792  -1.7507281
H   -2.7615978  -1.2810607  -0.2815226
O   -3.8698304  -0.1195829   0.6785855
H   -4.6259586   0.0278025   0.1107836
H   -3.4961779   0.7513785   0.8114809
O    1.2049338   0.5251975   3.9931202
H    1.1483444   0.5466458   4.9482059
H    0.3553863   0.1876588   3.7099455
O   -0.5690563   1.0289159   0.3890051
H    0.3793629   1.1370034   0.3206729
H   -0.8708931   0.9797180  -0.5178165
O   -5.4889914   0.9474643  -1.4104937
H   -6.4328151   1.0879474  -1.4833811
H   -5.1182315   1.8284549  -1.3631233
O    2.2343744   0.9445964   0.2013580
H    2.5911773   0.4662930   0.9495350
H    2.8033635   1.7088342   0.1116737
O    2.8502106  -0.7084386   2.2923976
H    3.7274412  -0.9489744   2.5898202
H    2.4379103  -0.3100179   3.0586357
O   -3.1289464   2.0292697   3.9105747
H   -3.4455920   1.1267890   3.9439710
H   -3.6643774   2.4953157   4.5524204
O    0.8191665  -2.5977748   1.6386861
H    1.6429111  -2.1409453   1.8078100
H    0.1571984  -2.0734662   2.0889638
O   -3.8269964   3.1322065  -1.1179286
H   -3.9758766   4.0569314  -1.3143209
H   -3.5246772   3.1254015  -0.2099594
O   -3.7032356  -0.4673031  -2.9919042
H   -3.9444935  -0.7097495  -3.8856970
H   -4.4988120  -0.0825926  -2.6246069
O   -3.6100831  -0.6892746   3.3066601
H   -4.0332213  -1.4299273   3.7405253
H   -3.9873053  -0.6789175   2.4272015
O   -2.7886895   2.3319644   1.2120934
H   -1.8514207   2.1569677   1.1299070
H   -2.9282425   2.4558458   2.1507252
O    1.6383024  -0.7476969  -1.9438904
H    2.0059147  -0.1769700  -1.2693660
H    1.2543788  -0.1475560  -2.5828620
O    0.6872298   1.4336862  -3.3055393
H   -0.2365680   1.5825583  -3.1048255
H    0.7682047   1.6468557  -4.2349763
O    0.1287021  -2.4130081  -0.7904320
H   -0.8162046  -2.1751303  -0.8428830
H    0.6853965  -1.7576823  -1.2517616
H    0.4136536  -2.5312653   0.1353129
55
   Energy =    -1043.2728002475  kJ/mol
O   -5.4389384  -1.9795607   0.0467962
H   -6.1244718  -2.3844479  -0.4842042
H   -5.3824675  -1.0813410  -0.2785707
O   -2.4238420   3.5922450   0.6515036
H   -1.8584116   3.3418886   1.3818881
H   -2.1542224   4.4843972   0.4341996
O   -1.4606215  -1.3958838   4.2882885
H   -0.9527829  -1.6395728   3.5146174
H   -2.1826676  -2.0236397   4.3088588
O   -2.2308110   1.1423344   4.5843041
H   -2.1829057   1.4217305   5.4983578
H   -1.8905148   0.2478900   4.5886604
O   -3.6928903  -3.1520236   4.2567530
H   -4.0590354  -3.4790209   5.0782528
H   -4.4284346  -2.7226741   3.8203072
O    0.4443519  -1.8678497   2.1384006
H    0.2365625  -2.2349434   1.2793796
H    1.0454778  -2.5007430   2.5307587
O   -2.3786811  -4.4504624   2.2928112
H   -2.8768555  -4.2212436   3.0771148
H   -2.5624518  -5.3794609   2.1548209
O    0.2074634   0.2965275  -1.2274953
H    0.1096875  -0.6548121  -1.1922230
H    0.6460812   0.5232084  -0.4076896
O   -4.9568043   2.7137672   1.1629890
H   -5.6409450   3.3751441   1.2648877
H   -4.1607460   3.2164711   0.9914342
O   -5.0032220   0.5521855  -0.7686677
H   -4.1396786   0.7278820  -1.1418631
H   -5.1676842   1.2927673  -0.1852794
O   -0.8790368   2.5995049   2.5570039
H   -0.2239181   1.9804136   2.2354502
H   -1.2792192   2.1579866   3.3058476
O   -2.2424971   1.2660521  -0.7952958
H   -2.1656854   2.1743565  -0.5038607
H   -1.3746947   1.0489789  -1.1353687
O   -5.5679811  -1.8074428   2.9234304
H   -5.3060840  -0.8892930   2.9887151
H   -5.6600229  -1.9644736   1.9838981
O   -2.8168942  -2.6059390   0.4193755
H   -2.7713268  -3.2911611   1.0858931
H   -3.7349466  -2.5945173   0.1493742
O    1.0484448   0.7730822   1.4794800
H    0.9658022  -0.1158818   1.8241023
H    1.9459292   1.0297311   1.6904408
O   -4.2189254   0.6691626   2.8142903
H   -4.5758209   1.4648240   2.4200825
H   -3.7248695   0.9782689   3.5733774
O   -0.2618666  -2.4905252  -0.5052180
H   -1.1965337  -2.6940315  -0.4763423
H    0.1190247  -3.1873463  -1.0392718
O   -2.4183392  -0.2164800   1.2362244
H   -2.5759873  -1.1406058   0.9654400
H   -2.3253918   0.3690982   0.4612118
H   -3.1176091   0.1007085   1.8383861
55
   Energy =    -1043.2362624572  kJ/mol
O   -0.0937283  -1.1579656  -1.0905986
H   -0.3840345  -1.2278258  -1.9998252
H    0.5813901  -0.4798522  -1.1057145
O    5.8305374  -0.7419409  -1.1692088
H    6.7815615  -0.8185019  -1.2436583
H    5.6111190   0.0335312  -1.6852997
O    2.7045328  -0.8089247  -3.4288015
H    3.2775208  -0.3178335  -4.0173297
H    3.2427165  -1.5392287  -3.1240628
O    3.4817979   1.4938961  -4.6954803
H    3.9190036   1.8348178  -5.4755282
H    2.5799615   1.8052015  -4.7705231
O    1.9169289   0.6254184  -1.1285681
H    2.3549437   0.2869641  -1.9092364
H    1.4847573   1.4264659  -1.4242061
O    4.0348445  -2.6567266  -1.8837994
H    4.7831514  -2.1277034  -1.6080778
H    4.4076551  -3.5161293  -2.0794790
O   -1.9070018   2.5968926  -0.6041624
H   -2.0038794   1.7580696  -0.1537824
H   -2.8035159   2.8706838  -0.7969110
O    0.7896669   1.1190294   1.9360663
H    1.0292786   1.8768966   1.4030797
H   -0.0545682   0.8361951   1.5851773
O    0.4699045   2.8855524  -1.8495892
H   -0.4495458   2.7670261  -1.6120730
H    0.4771736   2.8500852  -2.8059053
O    0.7049493   1.9958908  -4.5629248
H    0.2166798   2.3596413  -5.3012538
H    0.3501462   1.1140736  -4.4517299
O   -1.5873452   0.1743169   0.7090553
H   -2.2072519  -0.3295345   1.2360284
H   -1.2432790  -0.4554560   0.0759236
O    5.1366039   1.5581802  -2.3322441
H    4.5289895   1.6665938  -3.0636144
H    4.7620838   2.0878131  -1.6286285
O    1.9935129  -2.6028168   0.1369436
H    1.2129285  -2.3501710  -0.3557119
H    2.6802679  -2.6806269  -0.5249963
O    4.3693993   2.7979947   0.0856651
H    3.4618181   3.0633455   0.2330982
H    4.8883919   3.5507493   0.3682577
O    4.8470098   0.2929680   1.2765037
H    4.6995137   1.1852471   0.9635594
H    5.2522467  -0.1572416   0.5355951
O    1.6992921   3.4521916   0.4950521
H    1.4331009   4.2466054   0.9575456
H    1.2721001   3.5171289  -0.3588457
O    0.0841838  -0.6681654  -3.9766713
H    1.0004788  -0.9396725  -3.9262876
H   -0.2975749  -1.2351186  -4.6465038
O    2.5713219  -0.7105286   1.7786141
H    2.3433104  -1.4140925   1.1420655
H    3.4505556  -0.3321673   1.5889393
H    1.8847211  -0.0175538   1.8020849
55
   Energy =    -1043.1999691660  kJ/mol
O   -2.8071862  -1.4135354   3.3852748
H   -3.0181370  -1.4459438   4.3181739
H   -2.7479827  -0.4796059   3.1849700
O   -0.0880635   2.2914142   2.5851099
H    0.2237541   2.6607473   3.4110725
H    0.3700723   1.4547180   2.5082838
O    1.3855457  -2.3341192  -1.2012255
H    2.0211837  -1.7771276  -0.7522533
H    1.0038850  -1.7693560  -1.8729612
O    1.7476061   1.5194976  -1.4636628
H    1.1464134   1.0248111  -2.0201732
H    1.1946313   2.1709604  -1.0327726
O   -2.3822063  -2.1264442  -0.4266240
H   -1.7934952  -2.8513295  -0.2173114
H   -3.1197618  -2.2354293   0.1733639
O   -2.3921181  -0.7644812  -2.9465913
H   -2.5514850  -1.4466811  -2.2946276
H   -3.0110547  -0.0696513  -2.7230289
O   -0.3210791  -3.7234034   0.2811768
H   -0.2004369  -4.6619436   0.1382117
H    0.3576380  -3.3102533  -0.2522098
O   -4.9728808   0.5424463   0.6278539
H   -4.9852052  -0.3794608   0.8843430
H   -5.7437381   0.9196462   1.0513519
O    0.1141364   3.4211836   0.0630164
H    0.1879055   3.2263119   0.9970584
H    0.4120562   4.3270734  -0.0173496
O   -2.7605062   1.1481515   2.6443243
H   -3.1886336   1.3410374   1.8104458
H   -1.9447872   1.6478291   2.6164658
O    2.8602198  -0.2913164   0.1289464
H    2.6456966   0.4355304  -0.4554548
H    3.8066663  -0.2265317   0.2550141
O   -2.2938904   2.1434180  -0.0964174
H   -1.6504272   2.8321669  -0.2620412
H   -2.8725631   2.1674531  -0.8582649
O   -0.1629821  -2.3701034   2.7821171
H   -0.2292687  -2.9806502   2.0481620
H   -1.0704583  -2.1871995   3.0247783
O   -4.4702956  -2.0953820   1.3911102
H   -4.0238601  -2.0034804   2.2325974
H   -5.0907067  -2.8115210   1.5255953
O    0.3146243  -0.3887350  -2.9896551
H   -0.6410501  -0.4389551  -2.9936101
H    0.5628204  -0.4670296  -3.9105893
O    0.7084174  -0.1176751   1.7378627
H    1.5745937  -0.2487900   1.3526371
H    0.5249013  -0.9355453   2.1996651
O   -4.1671203   1.2830817  -1.8951617
H   -4.8121926   1.6667086  -2.4889322
H   -4.6826939   0.9627839  -1.1552668
O   -0.9622253  -0.0197306  -0.1641337
H   -0.3237142  -0.0718760   0.5719166
H   -1.5324532  -0.8109580  -0.1955196
H   -1.4926868   0.7978776  -0.1160385
55
   Energy =    -1043.0298922856  kJ/mol
O   -0.0484270   2.8513805   1.0094873
H   -0.5925756   3.6376304   1.0490427
H    0.1543902   2.7464565   0.0801287
O   -2.2975301   0.3293852  -3.4032431
H   -3.0823688   0.2188075  -3.9395752
H   -2.5747854   0.9005082  -2.6871430
O   -2.4799256   1.7795069  -1.1785545
H   -3.2890028   1.8291607  -0.6698504
H   -2.2551273   2.6915781  -1.3614289
O    0.0154199   4.4818749  -3.9305869
H   -0.0100412   3.5584057  -4.1804020
H   -0.2022034   4.9538983  -4.7341323
O    0.9895069   2.2271337  -1.3508771
H    1.4686661   2.9977992  -1.6547396
H    0.4667810   1.9566513  -2.1054949
O   -0.9646302  -1.3943904  -1.7063426
H   -1.5281008  -0.9831147  -2.3614795
H   -1.3719939  -2.2440095  -1.5388506
O    2.0145567   5.8530735   0.1573631
H    2.5409745   6.6190086   0.3855711
H    2.3091449   5.1710714   0.7606393
O    3.6569505   1.4578733   0.1804530
H    3.7445381   1.7816618  -0.7158397
H    3.2982555   2.1984145   0.6691123
O    2.3012520   4.5014065  -2.3181887
H    2.2373244   5.1303165  -1.5996925
H    1.6123251   4.7635486  -2.9285267
O   -1.8922150   4.3481059  -1.7780937
H   -1.5154332   4.8822434  -1.0791059
H   -1.3011831   4.4726965  -2.5203940
O    2.4366242   3.5812320   1.6342946
H    2.6865796   3.5619314   2.5578752
H    1.5280586   3.2807681   1.6252877
O    0.0207721   1.7662656  -3.9341301
H    0.7539101   1.2227731  -4.2221853
H   -0.7446929   1.1970912  -4.0112995
O   -0.4281892   0.0499591   0.8058362
H   -0.8962100  -0.1400930  -0.0069910
H   -0.5738253   0.9841763   0.9537533
O    2.5240073   0.5097159  -4.0339284
H    3.0704608   1.1438721  -3.5701550
H    3.0601044   0.2274266  -4.7747145
O    1.8073357  -1.5190209  -2.1761628
H    2.0823584  -0.8758707  -2.8292874
H    0.8532463  -1.5405803  -2.2475761
O    3.9990041   2.3807441  -2.5462130
H    4.9164027   2.5605511  -2.7509093
H    3.5719911   3.2362370  -2.5867469
O   -0.7652597   5.5805068   0.5058082
H   -1.2278119   6.3070708   0.9229431
H    0.1404322   5.8815181   0.4353406
O    1.9921184  -0.4948948   0.1518637
H    2.5837944   0.2810589   0.1508559
H    1.0923449  -0.2542515   0.4428689
H    1.9776892  -0.9308510  -0.7210164
55
   Energy =    -1042.8654557080  kJ/mol
O    1.2528629  -1.4234382  -0.1435135
H    1.2668374  -2.2022698  -0.6994607
H    2.1606166  -1.1206188  -0.1318930
O    3.7387007  -0.3920856  -0.6045111
H    3.8782867  -0.5805212  -1.5323360
H    4.5831808  -0.5745638  -0.1929212
O   -6.0909625  -0.9077852  -0.9357074
H   -7.0137932  -0.7827740  -1.1561775
H   -5.6426239  -0.9257185  -1.7810015
O   -2.3401525  -1.3240518  -5.1198850
H   -2.4505504  -1.8513910  -5.9108192
H   -1.6868937  -1.7974609  -4.6051151
O   -2.4099717   1.2155632  -2.2942681
H   -1.5870338   0.9010288  -1.9205134
H   -2.1718261   1.5345285  -3.1645549
O    0.0368664   0.7764802  -1.1893903
H    0.3776511  -0.0455793  -0.8373459
H    0.0351900   1.3749241  -0.4425882
O   -0.4876452  -2.0120310  -3.2412706
H    0.0350211  -1.2135364  -3.3125282
H    0.1564812  -2.7116642  -3.1341923
O   -0.6721307   1.9458036   1.2412271
H   -1.5556343   2.2217904   0.9981142
H   -0.3591459   2.6333163   1.8287796
O   -3.1834691   2.3608198   0.0628224
H   -3.0230645   2.1864091  -0.8643790
H   -3.6814572   3.1780093   0.0706030
O   -1.3129670   1.2576249  -4.9354731
H   -1.7104385   0.4306436  -5.2074467
H   -1.4566072   1.8475926  -5.6751736
O   -4.5029533   0.0410757   1.0960459
H   -5.1643996  -0.2140665   0.4532065
H   -4.1428927   0.8605837   0.7574987
O    1.8535874  -3.2251089  -2.3294395
H    2.2210286  -4.1084748  -2.3070154
H    2.5354452  -2.6919101  -2.7376310
O   -2.4746754  -2.5981181  -1.3134986
H   -1.6765320  -2.3500564  -1.7796355
H   -3.1803801  -2.1808686  -1.8071939
O   -4.0757994  -0.9396192  -2.8455435
H   -3.8524913  -1.1726431  -3.7464789
H   -3.5491914  -0.1620757  -2.6612573
O    1.0334753   0.2949000  -3.6354157
H    0.5052856   0.7422464  -4.2962850
H    0.8590561   0.7729842  -2.8249438
O   -0.5272276  -0.8368036   1.9553791
H    0.1801649  -1.1353109   1.3841169
H   -0.5411813   0.1135290   1.8434663
O    3.3753302  -1.1053653  -3.3351563
H    2.6847337  -0.5105502  -3.6269144
H    4.0261990  -1.0796224  -4.0362685
O   -2.7326525  -1.7639552   1.0750707
H   -1.8900595  -1.4287853   1.4354646
H   -3.4307135  -1.0832435   1.1141602
H   -2.6196929  -2.1042035   0.1675153
55
   Energy =    -1042.6353369409  kJ/mol
O   -0.5179605   3.0904680  -2.4684478
H   -0.8708691   2.9986315  -1.5836468
H   -1.2757285   2.9775142  -3.0419288
O    0.8957855   0.8244754  -2.1500405
H    0.4775656   1.6095201  -2.5030960
H    1.2859593   0.3970635  -2.9122313
O    0.5079512   2.3635482   4.0670805
H    0.5211619   1.7558283   3.3279233
H    0.9867041   1.9090570   4.7599620
O   -1.4862492  -1.0607986   1.3116443
H   -1.4614277  -1.1817819   0.3626458
H   -1.2828601  -1.9249271   1.6690883
O   -2.2216997   3.0671967   3.6731022
H   -2.5754567   2.4050452   3.0795851
H   -1.3972082   2.6943018   3.9845737
O   -1.4372466   2.9263247   0.0930025
H   -2.2718496   2.4870626  -0.0692868
H   -1.6774285   3.8298140   0.2976265
O   -1.4025989  -0.5561361  -1.3158732
H   -1.7136725  -0.8819345  -2.1602309
H   -0.5800270  -0.1110675  -1.5187052
O   -1.7868409   5.6718285   0.3371123
H   -2.5188282   6.2100718   0.0365464
H   -1.7270005   5.8505413   1.2753724
O   -1.3936404   5.5329257   2.9919583
H   -1.7957560   4.7009018   3.2407363
H   -1.6508418   6.1404869   3.6851885
O   -3.4492250   0.8226539   2.0660751
H   -4.1378601   0.5403760   2.6676998
H   -2.8768135   0.0603438   1.9819347
O    1.3273691   4.7512046   2.8267808
H    0.4622793   5.1584480   2.8670767
H    1.2341966   3.9400476   3.3259745
O   -2.0069272  -0.4722661  -3.9795763
H   -2.4666265   0.3667908  -4.0021906
H   -2.4228495  -0.9923292  -4.6668858
O    2.3062138   1.8074103   0.0841874
H    1.6209489   1.4475459   0.6470026
H    2.0653303   1.5247573  -0.7978181
O    0.1089477   1.2202146   1.6600908
H   -0.4819835   1.8399051   1.2327322
H   -0.3375036   0.3765289   1.5913390
O   -3.3803375   1.2678083  -0.7752991
H   -2.7517337   0.5562810  -0.8954550
H   -3.8528818   1.0379823   0.0245341
O    0.5889653   5.4179178  -1.2322554
H   -0.2024491   5.6651138  -0.7543341
H    0.2875770   4.7865299  -1.8852223
O   -3.0955269   2.1231025  -3.4020500
H   -3.7719984   2.5628016  -3.9167366
H   -3.5140864   1.9416828  -2.5607735
O    2.1631436   4.3162645   0.4571303
H    1.8570732   4.4933462   1.3666074
H    2.2465634   3.3582735   0.2913597
H    1.5816571   4.7407219  -0.2015768
55
   Energy =    -1042.6175779692  kJ/mol
O    0.8711498   4.1536962   1.7194237
H    0.8090424   3.3500468   2.2353128
H    1.2086986   3.8684310   0.8705799
O    2.5937373   0.7633038  -1.6949685
H    2.1560834   0.3357757  -2.4308558
H    3.5273353   0.6618151  -1.8792131
O   -2.2471884  -1.5188211   1.2854843
H   -2.2546957  -0.7290795   1.8259499
H   -2.7072542  -1.2662843   0.4852244
O   -0.7125757  -1.8972110  -2.2326303
H   -1.5827502  -1.5490889  -2.0390877
H   -0.3767559  -2.1885443  -1.3851628
O   -2.5404933   2.5706472   0.7062318
H   -2.2593699   3.4712858   0.8664534
H   -2.5146790   2.1544043   1.5675835
O   -4.0662348   1.6059637  -1.5100576
H   -3.7207220   2.1999664  -2.1761154
H   -3.8653850   2.0349790  -0.6785190
O   -2.0388489   0.9248421   2.8624714
H   -1.1169371   1.0779074   3.0686287
H   -2.4723141   0.8874148   3.7148553
O   -0.9700146   4.9733386  -1.7641002
H   -1.1717529   5.1653247  -0.8485161
H   -0.6139360   5.7922916  -2.1081573
O    0.8930737  -0.2998905  -3.5847759
H    0.3331780  -0.9415765  -3.1481901
H    1.1470373  -0.7219057  -4.4052983
O    1.2538840   3.1920330  -0.8490433
H    0.6797879   3.5779420  -1.5103595
H    1.7925411   2.5671766  -1.3340735
O    0.1246255  -2.3258782   0.4668893
H   -0.7243229  -2.1752585   0.8821623
H    0.4318867  -3.1512010   0.8414345
O   -0.3687726   2.0380448  -3.0137938
H   -0.0800475   1.2813057  -3.5235339
H   -1.1593922   2.3405256  -3.4601987
O    0.6721477   1.4912219   2.8828990
H    1.0075186   0.9776280   2.1483250
H    1.2814301   1.3121796   3.5988390
O   -1.4591427   5.0518181   0.9476468
H   -1.7971717   5.7872986   1.4581917
H   -0.6131567   4.8509346   1.3474026
O   -3.2426488  -0.9789239  -1.2914378
H   -4.0091971  -1.4898791  -1.5506280
H   -3.4994559  -0.0690301  -1.4397440
O    1.0675769   0.1821444   0.5204653
H    1.7778472   0.3129080  -0.1074426
H    0.9283012  -0.7646041   0.5314490
O   -2.7049929   3.4451708  -3.2690307
H   -2.2711802   4.1458809  -2.7825503
H   -3.2103144   3.8985867  -3.9435050
O   -0.9813215   1.1308592  -0.7143146
H   -0.7414925   1.5201460  -1.5763607
H   -0.1907762   0.8234607  -0.2318937
H   -1.5043168   1.7550238  -0.1766529
55
   Energy =    -1042.5841842896  kJ/mol
O   -0.8683444  -0.5721821   3.9589646
H   -0.4924484  -0.4124611   3.0934921
H   -1.4872084  -1.2894037   3.8231273
O    3.4799690  -2.2429326   0.7808853
H    2.7457901  -2.3371706   0.1742950
H    4.2152226  -2.6627006   0.3347370
O    0.1317609  -3.3905251   1.6007032
H    0.4803272  -2.8064364   0.9275069
H    0.8098925  -3.4103887   2.2756803
O   -0.1895534   1.8647014  -1.9069997
H   -0.6856501   1.0480795  -1.9605529
H   -0.4448979   2.3523445  -2.6898501
O    0.4490455   0.1256303   1.7446309
H    0.5762839  -0.4782190   1.0131751
H    0.0520551   0.9013809   1.3490794
O    2.4402097  -3.0797257   3.2550359
H    3.0042753  -2.8896619   2.5056648
H    2.8615259  -3.8203350   3.6907443
O   -3.0932839   1.9892087   1.8750464
H   -3.9308393   2.4515262   1.8502536
H   -2.8302427   2.0183937   2.7947251
O    0.6667871   2.9917100   3.2911463
H    0.3891079   3.0547406   2.3774874
H   -0.1195243   2.7171347   3.7624996
O   -0.5993518   2.4866635   0.8147157
H   -0.5264774   2.5376581  -0.1381432
H   -1.5413314   2.4858284   0.9836091
O   -2.8893750  -0.5416083   0.5119039
H   -2.9901820   0.2682946   1.0116504
H   -2.7241813  -1.2129001   1.1736664
O   -1.7797710   1.9086348   4.2864002
H   -2.1079697   2.1494426   5.1525114
H   -1.5585492   0.9807185   4.3631038
O    1.1104661  -1.4899020  -0.5305732
H    0.2964311  -1.5055085  -1.0335193
H    1.5934933  -0.7408414  -0.8790617
O    1.7681721  -0.7960470   4.8372852
H    0.8190309  -0.8393713   4.7228075
H    2.0995806  -1.5744534   4.3899562
O    2.3232764   0.9121855  -1.2451726
H    1.5642818   1.4070522  -1.5532074
H    2.9945599   1.0638093  -1.9101838
O    3.6510803   0.6305401   1.2936622
H    3.6729753  -0.3198940   1.1839041
H    3.1231284   0.9447100   0.5598943
O   -1.3122098  -0.6136303  -1.6176881
H   -1.8489739  -1.0234340  -2.2957711
H   -1.8833671  -0.5740852  -0.8508330
O   -2.2547378  -2.4751841   2.4849186
H   -1.4769518  -2.9392536   2.1758236
H   -2.8977958  -3.1654032   2.6459319
O    2.5492855   1.2673295   3.5513553
H    2.2531240   0.4816100   4.0484658
H    2.9294861   1.0180369   2.6879399
H    1.8261099   1.9140745   3.4468390
55
   Energy =    -1042.5185766200  kJ/mol
O   -1.5105889   2.4501187  -0.4058644
H   -1.6961471   1.7322560  -1.0109203
H   -2.2498541   3.0488598  -0.5100149
O    0.1077439  -0.5359719  -3.8258178
H    0.4866303  -1.4147585  -3.8202889
H   -0.1616363  -0.3965324  -4.7334753
O    4.6335049   0.4558501   0.3286786
H    4.0461116   1.0667519   0.7732226
H    4.3429179  -0.4091982   0.6169525
O    3.5462647  -2.3965871  -2.0643807
H    3.9372819  -1.5452969  -2.2599871
H    3.5249867  -2.4368991  -1.1084658
O    1.2578167   0.7586277   3.2841076
H    1.2992481   1.0048927   4.2079518
H    1.9003281   1.3241020   2.8560083
O    1.6266877  -2.0672556   2.5257418
H    1.4532929  -1.1840445   2.8508934
H    0.7665587  -2.4039364   2.2753910
O    2.8038761   2.2685203   1.6069061
H    3.2936131   3.0341847   1.9065173
H    2.2244318   2.6063616   0.9242943
O   -2.5378472  -1.2661148   0.9326949
H   -3.4515708  -1.1645096   1.1984707
H   -2.0916699  -0.5100217   1.3136150
O    1.2857646  -2.9623439  -3.2795856
H    1.4046890  -3.7105866  -3.8642574
H    2.1559970  -2.8019144  -2.9151554
O   -1.7855476   0.0978593  -1.7181458
H   -1.2665699  -0.2528152  -2.4417070
H   -2.0017683  -0.6670256  -1.1851815
O    4.3503441   0.3055076  -2.2789882
H    4.6024592   0.4688507  -1.3703583
H    5.0542330   0.6953385  -2.7970843
O   -0.3005759  -2.5287432  -1.1437978
H    0.2084859  -2.9818070  -1.8156911
H   -0.3785956  -3.1643111  -0.4325892
O    1.2655538   3.0920169  -0.4316211
H    1.4913285   2.5613036  -1.1953098
H    0.3087773   3.0882980  -0.4112227
O   -0.6628174   0.6712821   1.4122315
H   -0.9420514   1.5078014   1.0405933
H   -0.1686950   0.9100421   2.1962519
O    3.6887708  -2.1515100   0.7634456
H    2.9174121  -2.1433339   1.3298291
H    4.2967208  -2.7517591   1.1946639
O    1.7388675   0.9317034  -2.1608973
H    1.2648004   0.5912508  -2.9193191
H    2.6597536   0.7599532  -2.3566573
O   -0.7702263  -3.2833938   1.4609475
H   -1.5520733  -2.7318634   1.4414355
H   -1.0435651  -4.0705604   1.9315917
O    0.9413661  -0.5262444  -0.2295141
H    0.3520829  -0.0359140   0.3742301
H    0.5077693  -1.3302007  -0.5727831
H    1.2582102   0.0432641  -0.9557754
55
   Energy =    -1042.4797282094  kJ/mol
O   -2.8013556  -2.0196356  -1.6580070
H   -3.1399243  -1.2212244  -1.2533318
H   -3.5128641  -2.6535601  -1.5699919
O   -2.0191495   1.8745603   1.2894294
H   -2.3329626   1.9037522   2.1930446
H   -1.7308514   2.7685920   1.1065561
O    3.2062405   0.5254411  -1.9208975
H    2.7738898  -0.2754728  -2.2166355
H    2.8391438   1.2146108  -2.4741934
O    2.4951515   1.2805145   0.5024412
H    2.9122568   0.9323763  -0.2853876
H    3.1366171   1.1353875   1.1976471
O    1.8554274  -1.8477363  -2.7649859
H    1.1594777  -2.0384619  -2.1363930
H    2.4474109  -2.5970470  -2.7022145
O    0.2227101   1.7150868  -5.2232003
H    0.4459502   2.0442961  -6.0936234
H    0.4398684   0.7836267  -5.2559966
O    0.6125712  -1.1095748  -5.0573664
H    0.7989287  -1.6743546  -5.8071304
H    1.1808129  -1.4392991  -4.3614968
O   -4.1265189   2.4568503  -2.8766606
H   -4.9735920   2.8791587  -3.0179897
H   -3.8512497   2.1735494  -3.7483365
O   -1.0115036   4.2104275   0.2942697
H   -0.0770405   4.1022038   0.1184354
H   -1.0884904   5.0974924   0.6450406
O   -3.1838804   0.5557710  -0.9809029
H   -3.6782440   1.1565696  -1.5381254
H   -3.0280280   1.0487353  -0.1755785
O    1.4576404   3.7002166  -0.4987675
H    1.9159078   2.9803014  -0.0656804
H    1.5270039   3.5016843  -1.4323760
O   -1.6179547   3.4075539  -2.2918059
H   -2.5574167   3.2832813  -2.4252924
H   -1.5511315   3.8311114  -1.4362448
O   -0.0387985  -2.2418009  -0.9262057
H   -0.0333073  -1.4857043  -0.3395721
H   -0.9616634  -2.3686724  -1.1454663
O   -1.6874143  -0.6182636  -3.7058553
H   -1.0158171  -1.0845884  -4.2031980
H   -2.1028596  -1.2945011  -3.1711038
O    1.9840815   2.7528781  -3.2039750
H    2.5647923   3.3418068  -3.6854198
H    1.3185195   2.4973515  -3.8423985
O   -0.0219189   0.3488306   0.1612329
H    0.8350137   0.6617158   0.4504052
H   -0.6455048   0.7900571   0.7376971
O   -2.8577344   1.5269103  -5.0483636
H   -2.6547364   0.6361495  -4.7634283
H   -2.0032920   1.9390360  -5.1745852
O   -0.4980827   1.1417887  -2.2280883
H   -0.9970942   0.4755796  -2.7373414
H   -0.9477874   2.0076912  -2.2409007
H   -0.3350088   0.8404867  -1.3144092
55
   Energy =    -1042.3849579311  kJ/mol
O   -3.8616091   0.3605536  -0.6141410
H   -4.0137041  -0.2772077   0.0829809
H   -4.0412414   1.2080018  -0.2074285
O    1.0520375  -1.9898368   1.0008972
H    1.4864855  -1.7803973   1.8274813
H    1.0938767  -1.1782638   0.4954765
O   -1.6753562  -2.6764720   1.1565119
H   -2.3822236  -2.0516290   1.3170139
H   -0.8739901  -2.1788070   1.3177356
O   -1.2416402   0.1931648   2.1590041
H   -1.9770691   0.3721415   2.7446345
H   -1.2690761   0.9014353   1.5160022
O    1.1346389   0.1036339  -0.7586351
H    0.2330723   0.2991324  -1.0132117
H    1.4476304   0.9087901  -0.3467966
O   -1.3358968   0.7744997  -1.7018003
H   -2.1815857   0.4268569  -1.4193007
H   -1.2654019   0.5167704  -2.6207440
O   -3.7936084   0.9273655   3.2060715
H   -4.1267091   1.1988539   4.0611675
H   -3.9492466   1.6812915   2.6375439
O   -0.5015079  -0.5927850  -4.0582092
H   -0.5097956  -0.4030186  -4.9961704
H    0.4043121  -0.8384090  -3.8710991
O    1.9017852  -1.3514452  -2.8868396
H    1.8946811  -0.7105080  -2.1762059
H    2.7767828  -1.2780380  -3.2674206
O    1.5979124   2.3064553   0.9210362
H    2.3346449   2.9150908   0.9724106
H    1.6797061   1.7639868   1.7051847
O    1.3360325  -3.6580758  -1.2498431
H    1.5163356  -3.2421924  -0.4070008
H    1.5898903  -3.0030948  -1.8997718
O   -3.8254352   2.6967881   1.0837969
H   -2.9093943   2.9167079   0.9154053
H   -4.2938626   3.5249211   0.9807309
O   -4.1557221  -1.2872261   1.5950236
H   -4.8622346  -1.9084608   1.7704055
H   -4.2019193  -0.6611489   2.3173424
O    1.3813754   0.3504328   2.8324077
H    1.6016121   0.4372362   3.7596683
H    0.4277428   0.2713919   2.8186742
O   -1.1955884   2.4593838   0.4559906
H   -0.3085653   2.7608336   0.6513603
H   -1.1538674   2.1642886  -0.4534209
O   -2.2357237  -2.6004997  -3.1054432
H   -1.6211541  -1.9919415  -3.5150925
H   -3.0426022  -2.0957084  -3.0055229
O   -4.2088083  -0.6731899  -3.1102873
H   -4.4060159  -0.2466009  -2.2766313
H   -5.0601861  -0.7739783  -3.5355506
O   -1.2092543  -3.7633056  -1.0921168
H   -1.6173179  -3.2906592  -1.8419668
H   -0.2397765  -3.8143844  -1.1905514
H   -1.4582240  -3.3582639  -0.2399777
55
   Energy =    -1042.2916980098  kJ/mol
O   -1.2698323  -0.1358182   0.2331497
H   -0.6861603   0.5794150  -0.0190799
H   -1.7578282  -0.3398828  -0.5643896
O    4.1943838   1.3398989  -0.4919766
H    5.1160583   1.5057375  -0.6891183
H    3.7140997   1.8448369  -1.1478852
O    1.6945040  -0.3721135  -3.1124881
H    2.0332093  -0.8017756  -2.3272999
H    2.0678453  -0.8708901  -3.8389106
O    0.0598921   3.6190253  -3.2464032
H    0.0030980   4.1709163  -4.0261736
H   -0.2766990   2.7689350  -3.5290767
O    0.4074501   1.9092285  -0.0108221
H   -0.1430365   2.6638778  -0.2189572
H    1.0848590   1.9126577  -0.6868078
O    2.8586557  -1.0802133  -0.6410619
H    3.4576468  -0.3390938  -0.5527286
H    3.4164233  -1.8521060  -0.5465731
O   -3.6902295   2.5150650  -0.6269596
H   -3.6019482   2.1912598   0.2692590
H   -4.5465302   2.9420200  -0.6445610
O   -0.7249977   2.6659372   3.0327680
H   -0.5994245   3.4756494   2.5383504
H   -1.5014495   2.2647147   2.6429033
O   -1.2689972   3.9951913  -0.8311801
H   -0.9417209   4.0454859  -1.7290732
H   -2.1432601   3.6151611  -0.9153980
O   -0.7114729   1.0861550  -3.7239333
H   -0.0391676   0.4568161  -3.4635693
H   -1.4927756   0.8157735  -3.2419467
O   -2.9029496   1.3539752   1.7306341
H   -2.4001124   0.6559880   1.3113252
H   -3.4753596   0.8994693   2.3483900
O    2.2457343   2.1640124  -2.1451320
H    2.0739917   1.4260562  -2.7297483
H    1.8038895   2.9054681  -2.5584936
O    1.0194654  -1.0352896   1.5711461
H    1.6560159  -1.0747751   0.8576368
H    0.1691647  -1.0079389   1.1328632
O    2.4572398   4.8687153   1.0173020
H    2.8970662   5.6568580   1.3354765
H    1.5316887   5.0155512   1.2113269
O    3.3601681   2.4585660   1.9957112
H    3.6889807   2.0593457   1.1905052
H    3.0547591   3.3247205   1.7267261
O   -0.3302191   5.0295152   1.4911733
H   -0.7335640   5.8314665   1.8228935
H   -0.7384820   4.8912814   0.6367354
O   -2.8838340   0.2670600  -2.0868177
H   -3.3396263   1.0152619  -1.7017222
H   -3.5744500  -0.2428617  -2.5097606
O    1.3636975   1.1724793   2.8658430
H    2.1323658   1.6665439   2.5234474
H    0.5624481   1.7292217   2.8807710
H    1.2156557   0.3516369   2.3593976
55
   Energy =    -1042.1441623056  kJ/mol
O   -0.6595793  -0.2338628  -0.9444539
H   -0.9035225  -0.4992310  -1.8309767
H   -0.0028306   0.4506127  -1.0710463
O    4.6101772   1.4772824  -1.8529496
H    5.5270612   1.7513879  -1.8465404
H    4.2392244   1.8985368  -2.6280561
O    1.9350002   0.0870611  -3.5603936
H    2.5049466   0.6432534  -4.0911125
H    2.5316243  -0.5207973  -3.1240460
O    1.1200011   3.9638035  -4.0661600
H    1.0216761   4.6334328  -4.7427544
H    0.3576898   3.3961234  -4.1778378
O    1.3368897   1.5491026  -1.2064317
H    1.5862566   1.2948496  -2.0947013
H    1.0365619   2.4537957  -1.2911947
O    3.5719271  -1.1237383  -1.6719029
H    4.0972213  -0.3275883  -1.5940416
H    4.2137123  -1.8332288  -1.6961180
O   -2.3121233   3.3485723  -1.6539351
H   -2.4525311   2.7131058  -0.9522804
H   -3.1201424   3.8607512  -1.6790187
O   -0.0745182   2.2198165   2.0608872
H   -0.8237129   1.9975155   1.5084917
H    0.1456863   3.1184419   1.8162781
O    0.3227727   4.1655195  -1.3555774
H   -0.6127421   4.0301884  -1.5050724
H    0.6641147   4.4418856  -2.2058472
O   -1.0875353   2.4624861  -4.0811655
H   -1.0201912   1.5078590  -4.0829664
H   -1.6247918   2.6636744  -3.3151826
O   -2.2432233   1.4657077   0.3455097
H   -2.9964585   1.1176584   0.8223217
H   -1.8612605   0.7034250  -0.0890944
O    3.3791991   2.3743577  -4.2478654
H    3.9046929   2.6441255  -5.0008149
H    2.6547467   2.9992416  -4.2246254
O    1.5516683  -1.3970560   0.3952234
H    0.7236975  -1.2606854  -0.0649056
H    2.2165128  -1.3642033  -0.2923474
O    3.5941769   4.6401906   1.3398682
H    2.6587925   4.8143308   1.4427387
H    4.0008701   5.0577543   2.0988758
O    3.9676850   1.9605776   0.8858992
H    3.9347425   1.9314146  -0.0700901
H    3.8878404   2.8897839   1.1004959
O    0.7809056   4.8023396   1.2399569
H    0.3201380   5.5787587   1.5573177
H    0.6343743   4.8061954   0.2942482
O   -0.7223350  -0.3401805  -3.7764438
H    0.2234982  -0.3939600  -3.9119378
H   -1.0898220  -0.9686520  -4.3975945
O    1.9819969   0.6988858   1.8105996
H    1.8017661  -0.1046628   1.2871379
H    2.7437248   1.1921781   1.4519648
H    1.1903422   1.2658894   1.8736513
55
   Energy =    -1041.7483924037  kJ/mol
O    0.0041462  -2.4612924   2.9907038
H    0.5556393  -3.1465343   3.3677319
H    0.4354161  -2.2318992   2.1677602
O   -1.9093473  -0.7120700  -2.7259453
H   -1.2727593  -0.0101087  -2.5923140
H   -2.3403850  -0.4911603  -3.5513280
O   -1.1159990   0.2463567   0.4749641
H   -0.8654323   0.4827908  -0.4178777
H   -1.9856888  -0.1427495   0.3850346
O    2.0732242   2.0006128   0.1081868
H    1.5116468   2.0704601   0.8799403
H    2.4702229   2.8670211   0.0211238
O    0.8840656  -1.6745660   0.6071923
H    1.7075059  -1.1894383   0.6566744
H    0.2126214  -0.9988426   0.5154764
O   -3.2136146  -1.4274056  -0.2985178
H   -2.9934647  -1.2825253  -1.2185150
H   -4.1694651  -1.3889746  -0.2716070
O    3.4242440  -1.0022583   3.5471271
H    2.6264953  -0.6418499   3.9338492
H    4.1198160  -0.7518383   4.1548448
O    2.3533767  -4.3856148   0.3566012
H    2.8623676  -3.7131054  -0.0956274
H    2.4091549  -4.1471605   1.2817388
O    3.3299444  -0.3547102   0.8155188
H    3.4947553  -0.3605782   1.7582034
H    3.1077182   0.5545963   0.6164498
O    0.3914567   1.8494701   2.1782613
H    0.6191767   1.2565019   2.8940710
H   -0.3520005   1.4295131   1.7461053
O    2.5636826  -3.6732361   3.1229999
H    3.0145156  -2.8529928   3.3225037
H    3.0419979  -4.3368717   3.6196422
O    0.3376742   0.7371615  -1.8618195
H    0.8414994   1.4028045  -1.3939191
H    0.9790077   0.0620883  -2.0827693
O   -1.8471742  -3.5746733   1.1109068
H   -1.4329135  -3.1919232   1.8840444
H   -2.3449631  -2.8546147   0.7241600
O    2.0174321  -1.3359168  -2.7861248
H    2.4651785  -1.1699560  -3.6154809
H    2.7012046  -1.6728796  -2.2075381
O   -0.1998076  -3.0352162  -2.7478585
H    0.6155314  -2.5415724  -2.8338206
H   -0.8859540  -2.3681190  -2.7538284
O    3.8392001  -2.2928916  -0.9501870
H    3.9146058  -1.5733456  -0.3237536
H    4.7434710  -2.5109274  -1.1751442
O    0.8962867  -0.1927238   4.1826713
H    0.4186552  -0.9727029   3.9009763
H    0.5300771   0.0155909   5.0419424
O   -0.0540498  -4.3461298  -0.5550950
H   -0.1145863  -3.8426337  -1.3887692
H    0.8474304  -4.3093546  -0.1833871
H   -0.7172192  -4.0408805   0.0923730
55
   Energy =    -1041.6091174656  kJ/mol
O   -0.3028976   2.0117095   1.5122219
H   -0.9368118   2.7043569   1.6972718
H    0.2010082   2.3402289   0.7679067
O    0.4852192   1.1526005  -4.6742802
H   -0.2866083   0.9705510  -4.1385643
H    0.3250483   0.6836957  -5.4930138
O   -0.8383527   3.5079147  -2.2767975
H   -0.2263407   3.8189244  -2.9435550
H   -1.2268991   4.3051390  -1.9171918
O    1.2589446   6.3352550  -1.9813291
H    1.2573028   5.8967181  -2.8319371
H    0.3419186   6.3314526  -1.7076503
O    1.1771940   2.6732429  -0.5711408
H    1.6936761   3.4598901  -0.3971182
H    0.5161764   2.9551568  -1.2031467
O   -1.5037324   0.9530774  -2.7061774
H   -1.5459441   1.8974879  -2.5573210
H   -2.4067698   0.6995191  -2.8961323
O    1.5048197   5.0836894   2.5852656
H    1.7951626   5.6485179   3.3011714
H    1.7356553   4.1992517   2.8687020
O    3.5410683   1.1604401   0.9255963
H    3.9412801   1.8952742   0.4611605
H    3.0266631   1.5682467   1.6219671
O    2.5971616   4.9908556  -0.0267276
H    2.2202059   5.6031011  -0.6583218
H    2.2874043   5.3022285   0.8235363
O   -1.3769727   5.8824882  -0.9079306
H   -2.0955942   6.5131114  -0.9497508
H   -1.3372132   5.6247415   0.0128501
O    1.9004545   2.3812392   2.9753597
H    1.0383058   2.0928564   2.6763846
H    2.0206077   1.9443605   3.8183019
O    1.2309436   3.9247078  -3.9907898
H    0.9883828   3.2038029  -4.5715751
H    2.0646243   3.6535294  -3.6070060
O   -0.4140510  -0.2021030  -0.3120815
H   -0.8455899   0.1652874  -1.0832168
H   -0.6220382   0.4098894   0.3936507
O    3.7681111   2.9216547  -3.1416511
H    4.1350839   3.0999601  -2.2759783
H    4.4766658   3.1301231  -3.7502086
O    2.7046024   0.3249006  -3.1419338
H    1.9254666   0.4732866  -3.6774526
H    3.1643447   1.1642047  -3.1494786
O    4.6287267   3.3682229  -0.5457038
H    4.1081611   4.1277708  -0.2850323
H    5.5308965   3.6144812  -0.3424854
O   -1.1379995   4.8516347   1.6997699
H   -1.7602477   5.1759477   2.3505230
H   -0.2781255   5.0378765   2.0763092
O    2.1290964  -0.2348927  -0.7269071
H    2.3404232  -0.0156716  -1.6539824
H    2.6225316   0.3343339  -0.1066746
H    1.1684001  -0.1895139  -0.5620158
55
   Energy =    -1041.5715742643  kJ/mol
O   -2.3970004  -0.5849288   0.7032527
H   -1.9450267   0.0657011   0.1663618
H   -2.9176568  -1.0907644   0.0796354
O   -2.4936248   2.0950564  -2.5387381
H   -2.9325069   1.2967905  -2.8320045
H   -3.1715135   2.7694821  -2.5770564
O    2.7200988   3.1102107   0.4423213
H    2.5489460   2.3778320  -0.1494382
H    3.6188350   3.3731975   0.2449323
O    2.0357141  -0.8158210  -3.0753698
H    2.4134785  -0.6600895  -3.9407558
H    1.0898815  -0.8027791  -3.2205658
O    1.9564743  -1.3559832   0.7649039
H    2.3413802  -2.0003326   0.1711762
H    1.0757638  -1.6869931   0.9399263
O   -0.4801859  -2.3085216   1.4293475
H   -0.4394412  -2.3992061   2.3811708
H   -1.1678226  -1.6600624   1.2793222
O   -0.5457544  -0.7849129  -2.5736149
H   -1.3515746  -0.6829049  -3.0796774
H   -0.6855284  -1.5784463  -2.0572630
O   -0.2423553  -1.2992103   4.0725677
H    0.6528805  -0.9764937   3.9712855
H   -0.2824806  -1.6163240   4.9746099
O    2.2622268  -0.3295966   3.2559368
H    2.4169624  -0.7764634   2.4239402
H    3.0771746  -0.4433415   3.7445813
O    2.1866999  -3.0915191  -1.4796549
H    2.2853738  -2.4120901  -2.1463565
H    2.8411916  -3.7506155  -1.7100543
O    1.5337461   2.3976002   2.7784943
H    1.8377111   1.5039903   2.9363483
H    2.0683565   2.7073075   2.0476563
O   -3.2473372  -0.5208606  -3.3990223
H   -3.5339158  -1.2058719  -2.7952976
H   -3.7013749  -0.7176363  -4.2181562
O   -0.9654167   1.4668756  -0.3638142
H   -0.0947034   1.2439316  -0.6924563
H   -1.4261939   1.8192650  -1.1249695
O    1.6805321   0.8862217  -0.8108401
H    1.8097193   0.1312276  -0.2371279
H    1.8784109   0.5578938  -1.6877073
O   -0.7301915  -3.2377477  -1.1527648
H   -0.5877332  -3.1628203  -0.2093970
H    0.1038051  -3.5570850  -1.4967483
O   -2.1692016   0.6380947   3.2637365
H   -1.5405515   0.0338496   3.6581198
H   -2.5536926   0.1451559   2.5391474
O   -3.3814789  -2.4102190  -1.3434242
H   -4.0849141  -3.0367456  -1.1746206
H   -2.5906280  -2.9463459  -1.3979598
O   -0.8584177   2.4372769   2.0125397
H   -0.9209806   2.2273914   1.0616351
H   -1.3989460   1.8253871   2.5469606
H    0.0697891   2.4455022   2.3134552
55
   Energy =    -1041.5590087342  kJ/mol
O   -2.2383765  -2.6663284   1.3498652
H   -2.4142923  -3.6070203   1.3479300
H   -1.7909592  -2.5041932   0.5195754
O    2.6451216  -2.6054486  -0.8424893
H    2.0215219  -2.9779002  -1.4655900
H    3.4978431  -2.7121627  -1.2635941
O    0.4135811  -5.7951261   0.3515810
H    0.8287647  -6.6368889   0.5384207
H    0.9111369  -5.1621131   0.8688663
O   -1.2877319  -1.4984545  -4.7898423
H   -1.3769977  -1.3119513  -5.7242402
H   -1.2646272  -2.4537149  -4.7369752
O   -0.9460595  -2.0947743  -0.9483840
H   -1.6829675  -1.8897482  -1.5235206
H   -0.6125425  -2.9304485  -1.2743691
O    1.8074491  -3.6914304   1.5189950
H    2.2528157  -3.3271165   0.7542890
H    2.5083319  -3.8539966   2.1500154
O   -4.9882814  -2.1260043  -1.5502320
H   -5.9249461  -2.1604655  -1.7434232
H   -4.9365205  -1.7204262  -0.6849699
O   -2.1917225   0.7783732  -0.2434356
H   -2.2527270   0.4412004  -1.1369927
H   -2.9161815   0.3596642   0.2209923
O   -2.7462642  -0.8117874  -2.5165818
H   -3.6413694  -1.1503447  -2.5124660
H   -2.4604649  -0.9002259  -3.4256190
O   -3.0079692  -4.1472419  -1.9803840
H   -3.7664526  -3.5885748  -1.8117269
H   -2.9000286  -4.6545161  -1.1760999
O   -4.2313017  -0.9440408   0.8338537
H   -3.6512759  -1.6020180   1.2165902
H   -4.7903682  -0.6660213   1.5591130
O    0.5938014  -4.1566288  -1.9311276
H    0.5243810  -4.9706432  -1.4327176
H    0.1828266  -4.3546026  -2.7724108
O    0.0487802  -1.6128443   2.4992822
H   -0.7886241  -2.0474085   2.3387851
H    0.7068374  -2.2509931   2.2243676
O    0.8153557  -0.8567501  -2.8720797
H    0.3253127  -0.8504071  -3.6940705
H    0.1973015  -1.1997150  -2.2269167
O    2.0209189   0.2120588  -0.7059026
H    2.3126667  -0.6990432  -0.6808516
H    1.6829293   0.3314571  -1.5932348
O   -1.2734634  -4.2177453  -4.0559972
H   -2.0046710  -4.2766547  -3.4414109
H   -1.4403618  -4.9106938  -4.6946040
O   -2.3363093  -5.3659772   0.5530339
H   -2.8051925  -6.1031257   0.9436897
H   -1.4180575  -5.6354790   0.5588437
O    0.0739959   0.4078427   0.9168884
H    0.8172479   0.3482584   0.2874348
H   -0.7781247   0.5038669   0.4512110
H    0.0619007  -0.3556303   1.5244642
55
   Energy =    -1041.5028435211  kJ/mol
O   -0.7108720  -0.5678594   0.6486191
H   -1.1912657  -1.1610272   1.2258757
H   -0.1081009  -1.1357080   0.1689668
O    1.1576977  -1.6245453  -3.6477285
H    0.6574411  -2.3056539  -4.0968228
H    0.5652661  -0.8736621  -3.6153185
O    0.4572799   4.5507841  -2.8180452
H    0.2916431   4.0459886  -3.6140335
H    1.4027606   4.4857267  -2.6850601
O    2.9578249   2.4039789  -4.8396688
H    3.2447151   1.4953916  -4.7501460
H    3.2509269   2.8286614  -4.0336991
O    0.8347262   3.9278663   1.2852817
H    0.1560251   4.1125358   0.6363493
H    0.6374883   4.5171283   2.0130995
O    3.5318777   3.6260671   0.1401077
H    2.7033713   3.8302755   0.5733830
H    3.8494465   2.8417072   0.5870762
O   -0.9767915   3.8892785  -0.7161866
H   -1.7161391   4.4969102  -0.7161779
H   -0.4764723   4.1201689  -1.4986325
O    3.8294520   1.0022666   1.6634327
H    2.8751569   1.0234724   1.7321526
H    4.1370884   1.0979627   2.5645727
O    3.5076393  -0.4444255  -4.5236794
H    4.0163678  -0.9108864  -5.1865978
H    2.7203450  -0.9759469  -4.4074731
O    1.3901513  -1.4424429  -0.7928094
H    1.4171057  -1.7294962  -1.7053471
H    2.2752933  -1.6007704  -0.4652314
O    0.3355304   2.7138785  -4.9725589
H   -0.0356899   2.8597276  -5.8424869
H    1.2769584   2.6324364  -5.1239910
O    4.1351235   0.5025240  -2.0269697
H    4.3115508  -0.1814544  -1.3812931
H    4.0963437   0.0388107  -2.8632217
O   -1.8338182   1.2185080  -1.3371384
H   -1.6388658   2.0981860  -1.0146303
H   -1.6376521   0.6430497  -0.5980729
O    1.2301539   1.3042662   1.0024349
H    0.4922814   0.7034696   1.1046053
H    0.8865644   2.1548155   1.2751315
O    3.2403979   4.0866736  -2.5695570
H    3.4123088   3.8125259  -1.6689234
H    3.8299616   4.8269854  -2.7116992
O    0.0562499   0.7590238  -3.1327595
H   -0.7391116   0.8841442  -2.6154624
H   -0.0131988   1.4013329  -3.8387816
O    4.1177960  -1.2642694   0.1261456
H    4.1586697  -0.5962121   0.8101632
H    4.7601226  -1.9212760   0.3937462
O    1.8786925   1.5237725  -1.5138944
H    1.1853332   1.2127885  -2.1260441
H    1.6192517   1.3836239  -0.5837146
H    2.7380291   1.1047703  -1.7092493
55
   Energy =    -1041.4926891717  kJ/mol
O    0.4937523   2.9960698   0.4188860
H    0.6070564   3.9382638   0.5425146
H   -0.2753034   2.9188903  -0.1454259
O   -1.6457119   0.7597149  -3.3788933
H   -2.1532754  -0.0501912  -3.4266715
H   -1.7486011   1.1586656  -4.2426661
O    2.0089621  -3.1638876  -0.0072219
H    1.1352336  -3.4355059   0.2732655
H    1.9481514  -3.1074237  -0.9606186
O    1.3795546  -2.7532506  -2.7385548
H    1.2501050  -1.8050851  -2.7472957
H    1.9283162  -2.9275504  -3.5029706
O    1.2432959  -0.7607327   3.3148068
H    1.9389381  -0.9383165   2.6820373
H    1.6822729  -0.7776187   4.1650216
O   -1.2518002  -2.2345564   2.7578095
H   -0.4417684  -1.8199188   3.0540784
H   -1.9182371  -1.5543609   2.8529260
O    2.8577892  -0.9645110   1.1569617
H    2.5607755  -1.7553744   0.7073295
H    3.7990129  -1.0933443   1.2725086
O   -4.0414438   1.3140024   0.6748822
H   -4.9087377   1.7111929   0.7516436
H   -3.7921078   1.1063394   1.5751926
O   -2.9737567  -1.6108241  -3.0441305
H   -2.3728796  -2.3318742  -2.8573561
H   -3.6342154  -1.9924571  -3.6220594
O   -1.6964990   2.0396264  -0.8246770
H   -2.5492696   1.9720301  -0.3956498
H   -1.8536909   1.7393449  -1.7196479
O   -1.3092322  -3.4863945  -2.2270205
H   -0.3966180  -3.3831978  -2.4959758
H   -1.2682503  -3.5995021  -1.2776110
O   -3.2170094  -1.1397986  -0.3399113
H   -3.3741183  -1.2560588  -1.2767419
H   -3.7041446  -0.3484080  -0.1113253
O    2.3589678   1.1363364  -0.7486759
H    2.5970767   0.5193314  -0.0569677
H    1.9181070   1.8517323  -0.2907438
O   -0.3332332   0.9356795   1.9946299
H    0.0281682   1.7521562   1.6502376
H    0.3666059   0.5738236   2.5378948
O   -0.6834575  -3.8141338   0.5562239
H   -0.8622514  -4.6909296   0.8955073
H   -0.9921939  -3.2235233   1.2430371
O    0.5599033  -0.2473669  -2.0816576
H    0.0009153   0.2700342  -2.6610364
H    1.2263586   0.3687261  -1.7781481
O   -2.7977212   0.4061954   2.9630743
H   -1.9422395   0.8189110   2.8461630
H   -3.0557651   0.6374093   3.8551531
O   -0.7493380  -0.7606269   0.0583507
H   -1.7018038  -0.8926652  -0.1076630
H   -0.2740924  -0.5353966  -0.7635974
H   -0.5998267  -0.0885555   0.7498361
55
   Energy =    -1041.2398340223  kJ/mol
O    1.3561902   0.8098118  -2.8501936
H    1.0879850   0.0354736  -3.3444787
H    1.3367380   1.5213870  -3.4898292
O    0.5132946  -1.3443042  -4.3965347
H    1.0900508  -2.0033248  -4.7824044
H    0.0658811  -0.9493897  -5.1446757
O   -0.3684371  -1.8173080   1.8552389
H   -1.2151059  -1.6239493   1.4532245
H   -0.1323161  -1.0125587   2.3161908
O   -4.5734091   0.1535710  -2.0959260
H   -3.8106201  -0.0158354  -2.6484708
H   -5.3073919  -0.2289437  -2.5763456
O   -2.4137147   1.4662943   0.3799057
H   -1.5802985   1.6628627  -0.0474460
H   -3.0605192   1.9723798  -0.1113912
O   -0.0338963   2.0759301  -0.8171968
H    0.6259743   2.2203015  -0.1392742
H    0.3793535   1.4663544  -1.4283379
O   -2.1295450   0.1162579  -3.3324497
H   -2.0095650   0.0350468  -4.2784205
H   -1.8835243   1.0200117  -3.1360979
O    1.9402608   1.7887944   1.1556473
H    1.4952027   1.4427261   1.9289592
H    2.5828167   2.4061110   1.5047795
O    0.4195242   0.6076207   3.1050842
H   -0.3966325   1.0936916   3.2211648
H    0.7249433   0.4353930   3.9955381
O   -4.0822385   2.7461861  -1.4909026
H   -4.4841528   1.9257314  -1.7758065
H   -4.8215521   3.3314700  -1.3274718
O   -1.9780181   1.7847726   3.0747805
H   -2.2150634   2.6493613   3.4096643
H   -2.2496245   1.8001091   2.1572588
O   -0.9924482   0.3269460  -5.9563782
H   -0.5824453   1.1831301  -5.8351443
H   -1.2903824   0.3302025  -6.8658153
O   -0.7805990  -2.2319671  -2.0360583
H   -0.5916035  -1.7806910  -2.8585435
H   -1.4718385  -1.7098932  -1.6292683
O   -2.4482194  -1.2417768   0.0105597
H   -3.3200899  -1.6332631  -0.0387519
H   -2.6107529  -0.3003621   0.0668844
O   -1.6197787   2.8724886  -2.8865580
H   -1.1045002   2.9485631  -2.0837181
H   -2.5058784   3.1248903  -2.6277686
O    2.6695175  -0.2901810  -0.6206330
H    2.5637692   0.3837866   0.0505125
H    2.4766712   0.1584520  -1.4436701
O    0.1966327   2.5821934  -4.9011835
H    0.5407177   3.3408592  -5.3722280
H   -0.4841029   2.9413776  -4.3324682
O    0.9946885  -2.2027726  -0.2488724
H    0.5371425  -2.1107467   0.6080807
H    0.3580766  -2.2646762  -0.9858113
H    1.6314723  -1.4770765  -0.3904958
55
   Energy =    -1041.1310359294  kJ/mol
O    0.6455630   3.2661365  -2.6975239
H    0.9433366   2.6846082  -1.9982335
H    1.3632411   3.2672031  -3.3306023
O   -0.1343973   2.3673225   1.3742568
H   -0.4243419   1.5271911   1.7291689
H    0.5812337   2.1425897   0.7799348
O   -1.2750389  -0.1595039   1.9184969
H   -0.8592620  -0.5786032   1.1652794
H   -1.0187614  -0.6999704   2.6655371
O    0.8936517  -2.8863459  -2.0345705
H    1.6568532  -2.3594739  -2.2707498
H    1.2496269  -3.7554851  -1.8509131
O   -1.8911060  -0.2040189  -2.3792699
H   -1.9106816  -1.0032759  -2.9052512
H   -1.5713211   0.4699441  -2.9787386
O   -1.2122043   1.8338403  -3.9868509
H   -2.0395497   2.3062518  -4.0772844
H   -0.6411665   2.4384874  -3.5133860
O    2.2675299  -0.7149406  -2.6335538
H    1.8156058  -0.2931288  -3.3640951
H    3.0970971  -0.2434664  -2.5601941
O   -3.4763030   3.3714283  -3.1790432
H   -4.2427132   3.7243246  -3.6306302
H   -3.8384437   2.7949031  -2.5064927
O   -3.5510102   1.4946172  -1.0135292
H   -3.9914400   1.0841941  -0.2696034
H   -3.0889430   0.7761622  -1.4450007
O   -0.8095340  -2.1484457  -4.1457097
H   -0.2599100  -2.5910460  -3.4992813
H   -1.2029554  -2.8584878  -4.6525737
O   -4.0315233   0.0053681   1.2000558
H   -4.6302205   0.0681261   1.9440143
H   -3.1650295  -0.0843235   1.5962821
O    3.9932949   1.4737960  -2.2233081
H    3.7900805   1.9094084  -3.0508327
H    4.9136934   1.6810246  -2.0627649
O    1.4994043   1.5724564  -0.7390965
H    2.4314818   1.5151169  -0.9483693
H    1.1784839   0.6749999  -0.8253121
O   -0.0747686  -0.7104623  -0.4320227
H   -0.7295556  -0.5404969  -1.1089399
H    0.3355875  -1.5335963  -0.6964271
O    0.8550839   0.2393548  -4.8945461
H    0.5760530  -0.6465670  -5.1250575
H    0.0388608   0.7230172  -4.7692392
O   -1.4036822   4.8995318  -1.7428545
H   -2.0572914   4.6812120  -2.4069198
H   -0.5780924   4.5768334  -2.1035739
O    2.6692418   2.3581465  -4.5453435
H    2.1965310   1.6104801  -4.9105705
H    3.0429469   2.8010272  -5.3069552
O   -2.0966175   3.2948237   0.1050365
H   -1.3273554   2.9378946   0.5877610
H   -1.8235826   3.9591463  -0.5555036
H   -2.6199133   2.5808680  -0.3055902
55
   Energy =    -1041.1104737852  kJ/mol
O   -0.7488724   3.8211967  -0.1522647
H   -0.0426241   4.1343740  -0.7170519
H   -0.3099799   3.2774058   0.5015825
O   -0.6504744   3.1766933   4.0395357
H   -0.0966369   2.9056532   3.3076529
H   -0.3042736   4.0302729   4.2991471
O   -3.3748021   0.4994240   2.7083145
H   -3.9663196   0.2352936   2.0039045
H   -2.5229204   0.1474341   2.4509198
O    0.7662751  -2.0584706  -0.0257676
H    1.2980061  -2.8273156   0.1791488
H    1.3908084  -1.3336677  -0.0474496
O   -2.3331069  -0.2594693  -0.8520808
H   -1.8689072  -0.8032475  -1.4882217
H   -2.3103633   0.6207605  -1.2269534
O   -2.1172109   2.2193047  -1.8476652
H   -1.7198624   2.7951861  -1.1947287
H   -2.9775126   2.6037272  -2.0148522
O    1.7270233   0.4140836  -0.2748973
H    1.2559741   0.7907073  -1.0179440
H    2.4850339   0.9861349  -0.1564551
O   -4.5219804   3.5438716  -1.3079530
H   -5.2157811   2.9241010  -1.0835064
H   -4.9695034   4.2427417  -1.7845608
O   -4.7171492  -0.4727258   0.3940435
H   -3.9530611  -0.5839080  -0.1713406
H   -5.0730964  -1.3555687   0.4927405
O   -0.4234440  -1.5037678  -2.4772257
H    0.0544754  -1.8845918  -1.7407358
H   -0.5166138  -2.2237080  -3.1008095
O   -6.2813417   1.7054877  -0.3971004
H   -5.8482775   0.8791531  -0.1838450
H   -7.1092345   1.4453626  -0.8005601
O    2.9598450   2.8291370   0.3988603
H    2.7012356   3.3217494  -0.3797959
H    3.7900621   3.2225201   0.6668911
O    0.4339904   2.2578476   1.7079049
H    1.3530800   2.2561811   1.4412163
H    0.1409429   1.3581595   1.5646018
O   -0.9477653  -0.1393212   1.4882223
H   -0.3802344  -0.9079204   1.5431332
H   -1.3335564  -0.1879090   0.6137764
O    0.3972778   1.3273878  -2.6175513
H    0.3794518   0.4399892  -2.9754021
H   -0.5222167   1.5902950  -2.5820398
O   -3.2021308   4.4150277   1.0329783
H   -2.3403687   4.4489880   0.6181722
H   -3.7927336   4.1295170   0.3361833
O    1.5994089   3.7399145  -1.8724921
H    1.9141668   4.3448384  -2.5439426
H    1.3508577   2.9525581  -2.3563757
O   -3.0465460   2.9761883   3.1311351
H   -2.1738684   3.1053832   3.5481821
H   -3.1327432   3.5077052   2.3173504
H   -3.2203011   2.0317588   2.9577927
55
   Energy =    -1040.9505709105  kJ/mol
O   -1.5047949   3.0350779   2.8527001
H   -1.7807957   2.9979059   1.9371166
H   -1.6841932   3.9360142   3.1209932
O    1.5738233  -0.1987709   4.4388086
H    1.6647937  -1.0823388   4.0826017
H    1.3782848   0.3477261   3.6779164
O    1.3604993  -2.9259633   3.7967964
H    0.8922721  -3.0242549   2.9679699
H    2.1833511  -3.3964289   3.6647804
O    2.9696065  -3.5577373   1.2514504
H    2.3842140  -3.7937484   0.5320996
H    3.7839473  -4.0227648   1.0605324
O   -0.4337725  -3.0857017   1.7427156
H   -0.5535658  -2.1631471   1.5182300
H   -0.1268674  -3.4919256   0.9323807
O   -0.9217120  -0.5136112   1.1102585
H   -0.4202736   0.1667663   1.5591429
H   -1.8351748  -0.3093745   1.3095680
O    2.6299270   1.8132285   0.5009020
H    2.9086257   0.9039428   0.6075690
H    3.4414123   2.3190317   0.5397095
O   -3.4549006  -0.7601179   2.3697435
H   -4.3755058  -0.6632818   2.1269264
H   -3.3700046  -1.6778240   2.6275408
O   -2.6910576  -3.3191343   3.1546474
H   -3.2339124  -4.1065158   3.1201464
H   -1.9830836  -3.4883946   2.5333784
O    0.8559068  -3.7047458  -0.6751344
H    0.6614533  -4.3634327  -1.3415957
H    0.7388121  -2.8675945  -1.1238189
O   -0.9888814  -2.9816528   5.4387030
H   -0.1619868  -3.2272371   5.0242335
H   -1.6521393  -3.1513392   4.7700126
O    0.4926710   1.8671072  -1.2931149
H    1.2836534   1.9515592  -0.7610756
H    0.6285728   2.4713771  -2.0226626
O    0.6221862   1.3818592   2.3743109
H    0.1218704   2.1536037   2.6387837
H    1.3234462   1.7279833   1.8226917
O    2.4266285  -0.7780198   0.8988601
H    1.8574321  -1.0030797   0.1631871
H    2.8730323  -1.5962288   1.1159061
O    0.4774110  -1.0412346  -1.1250212
H    0.6184853  -0.2891699  -1.6997804
H   -0.1983539  -0.7516015  -0.5123992
O   -2.4485554   0.8460169   4.4446152
H   -2.8759295   0.3081023   3.7783941
H   -2.1603958   1.6275427   3.9734117
O   -1.9151228   2.3610779   0.2315990
H   -2.5102943   2.7571394  -0.4046065
H   -1.1037485   2.2183411  -0.2553806
O   -0.6053044  -0.4659140   5.6611800
H   -1.3061882   0.0370677   5.2051570
H   -0.8060774  -1.4207327   5.6752183
H    0.2697004  -0.2934170   5.2652038
55
   Energy =    -1040.7349831145  kJ/mol
O    0.3466783  -0.8361838  -1.8892334
H    0.2314658  -0.6070270  -2.8112228
H    1.2075031  -0.4860202  -1.6607222
O    5.8553694  -2.2300476  -1.0991506
H    6.7254490  -2.6257070  -1.1467567
H    5.9756863  -1.3440632  -1.4403351
O    3.2367740  -0.5324313  -3.6727484
H    3.1129760  -0.1402856  -2.8086031
H    3.3865891  -1.4608979  -3.4956710
O    4.3310317   2.8495741  -2.2361446
H    4.6685203   3.4002018  -2.9423753
H    3.4106814   2.7109990  -2.4588632
O    2.7620864   0.0573898  -0.8612290
H    3.7189806   0.0432646  -0.8589589
H    2.5331634   0.8760200  -0.4215811
O    3.6792701  -3.1416215  -2.5492787
H    4.5062169  -2.9940899  -2.0907542
H    3.8259159  -3.9388115  -3.0580363
O   -0.1982226   2.9740014  -0.8195119
H   -0.7440164   2.2166267  -0.6089317
H   -0.8003040   3.7175141  -0.7963134
O    0.7661232   0.0575890   1.9319009
H    1.2615911   0.8518621   1.7331725
H   -0.0029667   0.1062797   1.3644670
O    1.9963525   2.2201883   0.6452352
H    1.2947860   2.7264639   0.2361622
H    2.7088506   2.8483299   0.7620074
O    1.7290271   2.6486981  -2.9403822
H    1.0320988   2.7696157  -2.2957729
H    1.4011241   1.9636080  -3.5226043
O   -1.1615273   0.4966130  -0.1183157
H   -2.0700210   0.2085636  -0.0316100
H   -0.8014699  -0.0516068  -0.8152124
O    5.5292922   0.4147895  -1.3484234
H    5.3085882   1.1381027  -1.9349036
H    5.8581829   0.8397653  -0.5565409
O    1.4861699  -3.1549832  -0.7558010
H    2.2503468  -3.2678486  -1.3207313
H    0.9166973  -2.5567422  -1.2391849
O    5.8024465   1.2879685   1.2507206
H    5.3837283   2.1460077   1.1851832
H    6.5486414   1.4289789   1.8330955
O    4.7297567  -1.4365292   1.4298633
H    4.9547810  -0.5069244   1.4622710
H    5.1698184  -1.7627039   0.6451296
O    4.4334814   3.5652170   0.4058567
H    4.6640988   4.4770859   0.5823839
H    4.4576720   3.4919472  -0.5480288
O    0.8286302   0.3303175  -4.3759154
H    1.6871401  -0.0814967  -4.4719416
H    0.4608893   0.3272876  -5.2594360
O    2.2029947  -1.9871092   1.4046589
H    1.9317045  -2.4212786   0.5739459
H    3.1513685  -1.7577624   1.3915132
H    1.6514919  -1.2042145   1.5920256
55
   Energy =    -1040.7176219541  kJ/mol
O    0.9049467  -1.7544785   1.2566187
H    0.9941124  -2.4290267   0.5836511
H    1.2757212  -0.9673971   0.8580206
O    4.6100133   0.9466206   0.3362778
H    4.7610145   0.8571814  -0.6044934
H    4.9753016   0.1472469   0.7149827
O    4.3848225  -2.5495396  -1.2330311
H    4.5230761  -1.7370232  -1.7193996
H    4.9133955  -3.1992297  -1.6960264
O    2.3483380   0.5933999  -3.6459631
H    1.6359546   0.1281829  -3.2078601
H    2.2750416   0.3343784  -4.5643240
O    1.8761556   0.6076822   0.6514718
H    2.8120241   0.7270585   0.4910014
H    1.4538344   1.2845371   0.1229233
O    5.1360136  -1.6351719   1.3324000
H    5.9505607  -2.0009581   1.6767322
H    4.9622012  -2.1413250   0.5390214
O   -1.4611161   0.6387609  -0.8636707
H   -1.5507386   0.2967355   0.0256198
H   -2.3530170   0.6418035  -1.2105924
O   -0.0170652   1.5761047   3.4179762
H    0.1445290   2.3347570   2.8574538
H   -0.4558034   0.9453529   2.8474394
O    0.4962457   2.6346240  -0.6069525
H    0.8554971   2.9299949  -1.4433410
H   -0.3171964   2.1874372  -0.8397341
O    0.3902161  -0.7898814  -2.5263615
H    0.7198362  -1.5407011  -2.0329331
H   -0.2141527  -0.3545030  -1.9254994
O   -1.3311066  -0.3505636   1.7276813
H   -2.0621872  -0.7587679   2.1910834
H   -0.6829565  -1.0491024   1.6393845
O    4.6765548  -0.0645620  -2.3681571
H    5.3969540   0.1591590  -2.9570758
H    3.8873624   0.1826615  -2.8497246
O    2.9196668  -1.4859567   3.1729334
H    3.7011903  -1.5757123   2.6279414
H    2.1998141  -1.7665603   2.6081989
O    1.0796200   3.6763158   1.8340487
H    0.8505565   4.5926164   1.9882384
H    0.8118805   3.5108699   0.9302819
O    3.7152855   2.6799030   2.4379849
H    4.1290446   2.2856346   1.6703867
H    2.9626266   3.1555514   2.0871083
O    1.8657975   3.2514510  -2.8807638
H    1.6120120   3.8502577  -3.5828140
H    2.0345009   2.4201036  -3.3237671
O    1.5964464  -3.0111173  -1.1680048
H    2.5495987  -2.9520590  -1.2301668
H    1.3864667  -3.8772487  -1.5166826
O    2.4255284   0.9470425   3.8241016
H    2.9743711   1.5839875   3.3288659
H    1.4755576   1.1491268   3.7297456
H    2.6207763   0.0287609   3.5579760
55
   Energy =    -1040.6694678914  kJ/mol
O    3.0864437  -4.1949976  -3.5550695
H    2.3191476  -4.7168553  -3.3210341
H    3.6215606  -4.7814431  -4.0894689
O   -0.4091194  -0.9377522  -4.5746561
H   -0.6946479  -0.1412133  -4.1276096
H   -0.8240980  -0.8914946  -5.4357625
O   -1.4567523  -3.3683853   1.0522057
H   -1.0333731  -2.5483182   1.3053685
H   -0.7324071  -3.9575348   0.8422580
O   -2.8679612  -2.7022316  -1.0694650
H   -3.7340164  -3.0992293  -1.1599766
H   -2.5181180  -3.0718076  -0.2589870
O    2.9301937  -3.7431395   1.4198520
H    2.7618478  -2.8340157   1.6668434
H    3.5235392  -4.0695514   2.0960528
O    2.4608234  -1.0182223   1.7277586
H    3.0329860  -0.6723131   1.0430484
H    2.7622099  -0.5924169   2.5300723
O    0.7320970  -5.0943624   0.3653609
H    1.4820910  -4.7282857   0.8337070
H    0.5818008  -5.9438129   0.7797231
O    3.6165993   0.6698319  -2.7377170
H    3.3707824  -0.0622627  -3.3029275
H    4.1148853   1.2557800  -3.3071265
O   -1.0420251   1.1023396  -2.8592908
H   -1.4422497   1.9460546  -3.0686147
H   -1.5770349   0.7531758  -2.1467599
O    2.3251833  -1.4719587  -3.8003974
H    2.5720215  -2.3750953  -3.9985548
H    1.5133449  -1.3326969  -4.2876097
O   -2.1358551  -0.0040556  -0.7273656
H   -2.5509200  -0.8600791  -0.8312710
H   -1.4965514  -0.1308569  -0.0266064
O    1.2511229   0.7279229  -1.3328228
H    2.0383683   0.9204645  -1.8417666
H    0.5297386   1.0364725  -1.8807762
O    0.8533410  -5.2322653  -2.5457766
H    0.8916125  -5.2997873  -1.5919279
H    0.1902207  -4.5626943  -2.7125022
O    3.4081417  -2.9542146  -1.1759876
H    3.4351902  -3.5757207  -0.4487671
H    3.4961209  -3.4972289  -1.9590881
O   -0.3809606  -0.7662095   1.4667413
H   -0.6223133  -0.3010563   2.2675113
H    0.5748923  -0.7251130   1.4442145
O   -0.6543502  -2.8493688  -2.6207298
H   -1.5183737  -2.8326448  -2.2095913
H   -0.7424989  -2.2835456  -3.3874926
O    4.2464241  -0.4750174  -0.1873144
H    4.3030535  -1.3274387  -0.6186173
H    4.1618485   0.1520247  -0.9053092
O    1.1062962  -1.7860070  -1.0909847
H    1.9758435  -2.2142961  -1.2034192
H    1.1665422  -0.8211439  -1.2236317
H    0.4366238  -2.1835591  -1.6789276
55
   Energy =    -1040.5183455853  kJ/mol
O   -2.0363462  -0.8339983  -0.9527889
H   -1.4632351  -0.5222137  -0.2526566
H   -2.8613273  -1.0400374  -0.5136929
O    0.3786739  -2.5535396  -4.4566086
H    1.3208962  -2.6166186  -4.6118158
H   -0.0093170  -3.1618293  -5.0853358
O    1.9817661   2.0921975  -3.0433269
H    2.9259235   2.1269599  -2.8909796
H    1.8928522   2.0771277  -3.9960695
O    3.9884264  -0.0993823  -5.0329971
H    4.2733741   0.3039649  -4.2132611
H    3.3012721   0.4810067  -5.3598286
O    1.0882281   2.5163488   0.7892519
H    0.6863892   2.9742348   0.0512024
H    0.9750413   3.1106978   1.5307297
O    3.3373485   0.8660369  -0.1385582
H    2.7794383   1.5242358   0.2754003
H    3.2116348   0.0782002   0.3899875
O    0.0016707   3.3046117  -1.4992292
H    0.7217881   3.1635399  -2.1135427
H   -0.6913426   2.7188435  -1.8033008
O    2.1621758  -1.4215145   1.4150454
H    2.3344124  -1.6187376   2.3355283
H    2.0881901  -2.2786050   0.9957923
O    3.1333481  -2.5589615  -4.6324015
H    3.6706658  -3.2084078  -5.0855687
H    3.4845070  -1.7157093  -4.9178211
O   -0.3866731  -3.0933517  -1.7549302
H   -0.1430627  -2.9261656  -2.6651797
H   -1.0133463  -2.4017111  -1.5433521
O    1.7639185   1.5412978  -5.6720109
H    0.9475848   1.0438632  -5.6271862
H    1.6620423   2.1007317  -6.4417552
O    3.1438851  -1.8502707  -1.9793027
H    3.2544722  -2.2414623  -2.8456691
H    2.8522781  -2.5737168  -1.4248278
O   -1.7078598   1.2847163  -2.7505556
H   -1.9790508   0.5760561  -2.1673683
H   -2.5282064   1.6553933  -3.0753344
O    0.1721969   0.0521635   0.2902921
H    0.7264288  -0.4977153   0.8437463
H    0.3402640   0.9442064   0.5933831
O    4.5655115   1.3870914  -2.5602600
H    4.3781720   1.0607954  -1.6803247
H    5.3973564   1.8519045  -2.4717492
O   -0.3989537   0.1248984  -5.0673210
H   -0.1798963  -0.7794561  -4.8436962
H   -0.8305449   0.4677151  -4.2849802
O    1.7790370  -3.5478721  -0.2623970
H    0.9386130  -3.4756812  -0.7144226
H    1.8676258  -4.4807469  -0.0681090
O    1.2509311  -0.1647512  -2.0611822
H    1.9875326  -0.8044908  -2.0428217
H    0.8550050  -0.0544731  -1.1761585
H    1.5347247   0.6921228  -2.4318759
55
   Energy =    -1040.4285243436  kJ/mol
O   -2.8505632  -1.7497649   3.5902921
H   -3.5303375  -1.9221470   2.9391066
H   -3.2285391  -2.0494849   4.4168231
O   -0.0179321   2.4884404   2.6469417
H    0.3363664   3.0574719   3.3299696
H    0.0687852   2.9978160   1.8414184
O    1.5834229  -2.1619833  -1.2190299
H    0.9690455  -2.7109983  -0.7322299
H    1.0368014  -1.6863894  -1.8442231
O    1.4734080   1.7334532  -1.3620251
H    0.9440044   1.1446016  -1.8994605
H    2.0549987   1.1528898  -0.8715664
O   -2.4405807  -2.0953476  -0.4531908
H   -1.8533067  -2.8141924  -0.2203330
H   -3.1838656  -2.1903279   0.1420885
O   -2.6342783  -1.0021890  -2.9172263
H   -2.6775050  -1.5819674  -2.1570686
H   -2.9433887  -1.5392665  -3.6465066
O   -0.3701961  -3.6359964   0.2785326
H   -0.2475634  -4.5851071   0.2797577
H   -0.2880239  -3.3822607   1.1976175
O   -4.6780076   0.6154224   0.8287020
H   -3.9195795   0.9834653   1.2816727
H   -4.5717324   0.8923539  -0.0811693
O    0.1107532   3.5245500   0.0684109
H    0.4037505   4.4062323  -0.1610238
H    0.6674011   2.9441378  -0.4503531
O   -2.3538274   0.7558140   2.3968375
H   -2.4268787   0.1332474   3.1199734
H   -1.8039203   1.4595270   2.7407000
O    2.7899204  -0.2528116   0.1761472
H    2.5184620  -1.0345071  -0.3045958
H    3.7266853  -0.3772928   0.3272341
O   -2.2870161   2.2370669  -0.2391200
H   -2.7558643   2.2722046  -1.0726655
H   -1.6072332   2.9060625  -0.3178052
O   -0.2853256  -2.5884416   2.6956976
H    0.1183479  -1.7253300   2.6066053
H   -1.1532969  -2.4111657   3.0577064
O   -4.4697746  -1.9411652   1.3338885
H   -4.6913415  -1.0272223   1.1564972
H   -5.3048663  -2.4054061   1.2795414
O    0.1711843  -0.3614257  -2.9638801
H    0.4742730  -0.3734222  -3.8715390
H   -0.7723745  -0.5095186  -3.0240184
O    0.6631391  -0.0618932   1.8355072
H    0.5975714   0.7879319   2.2706502
H    1.5309675  -0.0585884   1.4321287
O   -4.0890425   1.2518845  -2.0205834
H   -3.7132081   0.5015432  -2.4805700
H   -4.7661069   1.5809959  -2.6114478
O   -1.0390286   0.0218538  -0.0697937
H   -0.4337898  -0.0178169   0.6946001
H   -1.6223529  -0.7597734  -0.1010561
H   -1.5553949   0.8498339  -0.0705369
55
   Energy =    -1040.3175549218  kJ/mol
O   -0.2103285  -1.0442866   5.8963120
H    0.0102153  -0.8340363   6.8035090
H    0.4997970  -0.6611215   5.3817659
O    2.9880936  -1.4200356   2.0606949
H    3.9053694  -1.6825621   2.1351007
H    2.9114044  -1.0641804   1.1756316
O   -2.7505829  -3.7475058   0.9404708
H   -3.1203086  -2.8728859   0.8213315
H   -2.8815095  -3.9389135   1.8689495
O   -0.2828633  -4.0917114   0.1783585
H   -1.2075055  -3.9943844   0.4051084
H   -0.1996326  -5.0022974  -0.1040544
O   -4.4282052  -1.6550140   3.8774291
H   -4.1526135  -2.5695949   3.9361002
H   -5.2457917  -1.6184899   4.3734830
O   -4.0012538  -1.2516043   1.0148369
H   -3.5675012  -0.4089634   0.8819229
H   -4.3210988  -1.2172943   1.9161544
O   -3.1337992  -4.0394434   3.7671531
H   -3.4514311  -4.8837694   4.0866448
H   -2.2862530  -3.9239377   4.1963094
O    0.6070905   2.5316507   2.8763337
H   -0.3128533   2.6679594   3.1021092
H    1.0120713   3.3911897   2.9905026
O    2.2389521  -0.3614542  -0.3871810
H    2.8522326   0.0054045  -1.0236973
H    1.7420354  -1.0134373  -0.8809857
O    1.2548806  -0.0176090   3.8819005
H    1.2006824   0.9125202   3.6633292
H    2.0159020  -0.3343777   3.3957368
O    0.4260499  -1.9975825  -1.4571924
H    0.1681637  -2.7921786  -0.9903274
H    0.2463561  -2.1907793  -2.3771035
O    0.0421680   0.9812839   0.7283900
H    0.7967334   0.6672212   0.2305478
H    0.4076058   1.6191681   1.3410973
O   -0.6921533  -3.6412610   4.7898844
H   -0.0810874  -3.5599276   4.0578772
H   -0.5348586  -2.8612319   5.3215462
O   -2.1678370  -0.1996308   4.1724870
H   -2.9955936  -0.6737988   4.2488747
H   -1.6646386  -0.4701190   4.9402622
O   -2.7220578   1.4069892   0.6426830
H   -3.2238308   1.8706759  -0.0274437
H   -1.8336789   1.3628194   0.2895779
O    0.6833663  -2.9182815   2.4092078
H    1.5795748  -2.5996522   2.3036764
H    0.5364089  -3.4780268   1.6470136
O   -2.0136511   2.4640135   3.2420009
H   -2.1970158   1.6720661   3.7470236
H   -2.4011297   2.2960343   2.3832258
O   -0.9530534  -0.9808605   2.0594379
H   -0.5427064  -0.2300174   1.5903584
H   -0.3028247  -1.6867388   2.2358583
H   -1.3910669  -0.6889056   2.8810778
55
   Energy =    -1040.2742939456  kJ/mol
O    1.2569010   6.0225871   0.7416556
H    1.2987266   6.9636216   0.5726709
H    1.4433477   5.6181790  -0.1054236
O    4.1098459   3.6397872  -2.6270451
H    4.7098612   4.0607093  -3.2423966
H    4.0331102   2.7401084  -2.9441273
O    3.9936606   0.4914728   2.7323737
H    3.5765990   1.2333120   3.1700785
H    3.2776894   0.0470345   2.2788198
O    4.3243738  -0.3797295  -1.0008432
H    4.9440922   0.0642505  -0.4223260
H    3.6142563  -0.6585768  -0.4230641
O    0.6025763   2.4011809   2.1875363
H    0.1080308   3.2202060   2.1657681
H    1.1969433   2.4994778   2.9311200
O   -0.2224898  -0.2149623  -0.1205806
H   -0.8868260  -0.8906982  -0.2543330
H    0.0787916   0.0031783  -1.0023376
O    2.7426498   2.7948528   3.8435944
H    3.0513281   3.6026733   3.4337226
H    2.8379138   2.9508302   4.7829810
O   -1.6223121   2.4884864  -0.2162376
H   -1.4884891   3.1499667   0.4622802
H   -1.2333863   1.6921685   0.1449629
O    3.5655293   0.9839652  -3.1201626
H    3.9138913   0.4615039  -2.3979927
H    3.8105919   0.4984338  -3.9075982
O    1.6612779   4.4248049  -1.3847580
H    0.8932531   4.2374112  -1.9240843
H    2.4010958   4.3528546  -1.9875381
O    5.7540807   1.1588276   0.8843894
H    6.6699796   1.0642538   1.1452267
H    5.2559548   0.9039304   1.6607587
O    1.0737109   1.2430236  -2.0182731
H    0.5409048   1.9070461  -2.4553577
H    1.8148553   1.1040311  -2.6075416
O    3.4245835   4.8881836   2.3104906
H    2.6847807   5.3524592   1.9193494
H    3.9010315   4.5243440   1.5645219
O   -0.9246178   4.6009078   1.6199352
H   -1.5316391   5.0763078   2.1868314
H   -0.3017276   5.2649058   1.3250357
O    2.3016593  -1.0444937   0.9634854
H    2.2299251  -1.9618809   1.2263660
H    1.4112340  -0.7952762   0.7167372
O    4.2932170   3.3006734   0.1213446
H    4.4488805   3.5181914  -0.7975167
H    4.9724753   2.6612742   0.3349517
O   -0.6102066   3.2861032  -2.5488285
H   -1.2441868   3.4860913  -3.2372507
H   -1.1452386   3.0673992  -1.7860962
O    2.1388581   1.9183173   0.2473075
H    1.6870656   1.8249071  -0.6125434
H    2.9018788   2.5231733   0.1830089
H    1.5185166   2.2030656   0.9446457
55
   Energy =    -1039.6427662271  kJ/mol
O   -1.8272503   0.1564605  -1.3568445
H   -1.9764982   0.0846473  -0.4142846
H   -2.7000762   0.0903625  -1.7437000
O   -4.0595275  -1.2922287   2.1564105
H   -4.7380433  -1.1116946   1.5061221
H   -4.1202902  -2.2346594   2.3112771
O    1.7041683   1.5312131   2.1057604
H    0.9186051   2.0259958   2.3379926
H    2.1258523   2.0559128   1.4255221
O   -3.4780814   4.0686271   2.7308058
H   -3.8659459   3.2679006   2.3783155
H   -4.0226708   4.2862787   3.4870474
O   -0.8183375   4.2918869   0.2596824
H   -0.8915884   3.7497132  -0.5255139
H   -1.6085108   4.8317330   0.2530737
O   -1.0366441   2.6917296  -1.9166023
H   -1.2185476   1.7789169  -1.6940368
H   -0.1652993   2.6732568  -2.3119099
O   -4.0086688   1.9305240   1.2058055
H   -3.8579974   2.2752349   0.3258488
H   -4.7646563   1.3515173   1.1104880
O    1.6963728   1.9144649  -2.2693966
H    2.2725268   1.9445682  -3.0329354
H    2.2011848   2.3312287  -1.5713106
O    1.7072243   5.3410587   0.4011278
H    0.7735591   5.1493629   0.3152597
H    1.8326836   6.1499341  -0.0946866
O   -3.3799258   5.4228564   0.3412835
H   -3.5515378   5.1345248   1.2375343
H   -3.6174563   6.3499048   0.3378401
O    2.8805492   2.9865657  -0.0238652
H    2.5899896   3.8909027   0.0927577
H    3.8302482   3.0233305   0.0882568
O   -5.8221208  -0.0792800   0.3259075
H   -5.5792492   0.0235817  -0.5940295
H   -6.7764445  -0.1500774   0.3156458
O   -1.7892185  -0.0220412   1.3469776
H   -1.8252021   0.8610806   1.7139276
H   -2.5483690  -0.4685499   1.7213727
O   -0.9453388   2.4698773   2.2879948
H   -0.9749816   3.1288931   1.5946906
H   -1.4700023   2.8428431   2.9961445
O   -3.7527734   3.1467258  -1.3762674
H   -2.8786841   3.2175948  -1.7594080
H   -3.9349816   4.0204870  -1.0310241
O    0.8967269  -0.6334343  -1.3590909
H   -0.0216589  -0.5859135  -1.6239693
H    1.2835073   0.1779089  -1.6876855
O   -4.6212100   0.6247026  -2.0942743
H   -4.5389152   1.5762923  -2.0346432
H   -4.9827468   0.4693327  -2.9666290
O    0.6821921  -0.5830853   1.1844832
H    1.1432910   0.1910015   1.5591336
H   -0.2715701  -0.5610953   1.3895195
H    0.8366801  -0.6570645   0.2238343
55
   Energy =    -1039.4103692682  kJ/mol
O    1.3561013   5.8910199   1.4333471
H    1.8482179   6.6620559   1.7147294
H    0.9493303   6.1540404   0.6079934
O    2.6258469   1.1194494   2.0153488
H    3.4615014   0.9164608   2.4352637
H    2.3246678   0.2821422   1.6631287
O   -3.5668476   1.8300446   2.4597444
H   -3.0444263   1.3299335   3.0864949
H   -3.5369645   1.3123733   1.6553970
O   -1.1205736  -1.2333709   1.6040895
H   -1.7594894  -0.8305802   1.0163843
H   -1.3176176  -0.8617580   2.4636991
O   -1.8076951   4.0483663  -0.2157246
H   -2.2829167   4.3627169   0.5531703
H   -1.2511148   4.7838146  -0.4710390
O   -2.6885047   1.8880335  -1.8808384
H   -1.9047964   1.8299050  -2.4269827
H   -2.6443552   2.7604254  -1.4898981
O   -2.9190083   4.3931016   2.2288515
H   -3.6663752   4.9327151   2.4859726
H   -3.2137776   3.4932481   2.3675095
O    1.4890343   3.9735073  -2.2688355
H    2.2920808   4.1421936  -2.7612911
H    1.7903907   3.6188378  -1.4326267
O    1.4099223  -1.0909762   0.8443097
H    0.5131916  -1.2017066   1.1596889
H    1.7670276  -1.9785208   0.8199861
O    1.9131583   3.3789130   0.3050963
H    2.0484638   4.1182198   0.8975229
H    2.3569462   2.6457848   0.7310383
O   -1.6585015   0.3109324   3.9326006
H   -0.9112606   0.9084541   3.9113844
H   -1.7170145   0.0322603   4.8462578
O    1.0830519   0.8759711  -0.9783653
H    1.2150426  -0.0148762  -0.6546049
H    0.6984182   0.7610150  -1.8470961
O   -0.3133031   4.5905532   3.3623539
H    0.1565530   5.1400993   2.7353885
H   -1.2296691   4.6484260   3.0925846
O    0.0514092   5.9758564  -1.0492898
H   -0.2258497   6.7127689  -1.5932924
H    0.5821494   5.4334909  -1.6323899
O   -3.1779951   0.1601310   0.1865826
H   -2.9566824   0.7031228  -0.5697452
H   -3.9355456  -0.3506313  -0.0981813
O    0.2100414   2.0388273   2.9977445
H    1.1474394   1.8563999   2.9356448
H    0.1608413   2.9666361   3.2270945
O   -0.1239279   1.8515398  -3.2404721
H   -0.1042899   1.7219175  -4.1884509
H    0.4064050   2.6346390  -3.0943424
O   -0.6542452   1.9033450   0.5979543
H    0.0305751   1.5611121  -0.0070940
H   -0.3193631   1.9679301   1.5122127
H   -1.0056798   2.7592113   0.2878378
55
   Energy =    -1039.4067616833  kJ/mol
O   -0.8436204  -0.8590046   0.9508557
H   -1.5286433  -1.0674454   0.3159169
H   -1.2983241  -0.8261858   1.7922942
O   -2.3630262  -0.2248030   3.2581697
H   -2.3577482  -0.6509388   4.1150429
H   -3.2625715  -0.3232735   2.9467650
O    0.9566145   5.4069644   1.5072115
H    0.1982962   5.2895218   2.0790610
H    0.6233916   5.2306816   0.6275876
O   -3.6312509   4.9255554   1.0995146
H   -4.3523335   5.5343026   1.2586304
H   -4.0025479   4.0618190   1.2782583
O    0.1580160   4.3792034  -0.9771114
H   -0.5929997   4.7456711  -1.4435105
H   -0.1371976   3.5161533  -0.6875518
O   -0.5274425   1.8470587  -0.3048618
H   -0.6298927   1.6321318   0.6220479
H    0.1260696   1.2252974  -0.6245274
O   -3.9159723   2.3242807   1.4426655
H   -4.5236083   1.6576501   1.7624051
H   -3.6698302   2.0247166   0.5677217
O    1.8298272   0.7431953  -1.3905905
H    2.0106000   0.2890602  -2.2133503
H    2.2443993   1.5996215  -1.4931350
O    2.6686068   3.3762934  -1.2710334
H    3.3512816   3.8283078  -1.7665021
H    1.8832471   3.9061689  -1.4062864
O   -2.6979129   4.5461487  -1.5860400
H   -3.1161387   5.1509133  -2.1985742
H   -3.0341434   4.8032742  -0.7277353
O    2.8291808   3.4594229   1.6186867
H    2.2378094   4.2066428   1.7069682
H    2.9431132   3.3538601   0.6743737
O   -4.7443558  -0.3968355   1.8634277
H   -4.4437625  -0.7223513   1.0151739
H   -5.5197970  -0.9218025   2.0607896
O   -0.8697552   1.9739890   2.4482112
H   -1.1891210   2.8506830   2.6609655
H   -1.5245496   1.3833225   2.8199753
O   -1.4876439   4.6433924   2.8579025
H   -2.2416410   4.8779447   2.3172317
H   -1.6887055   5.0061494   3.7203600
O   -3.0632395   1.6827402  -1.1104807
H   -2.1197790   1.7409264  -0.9609884
H   -3.2744193   2.4657979  -1.6184915
O    1.9294497  -0.5343440   1.1139097
H    2.1393664  -0.1902745   0.2459221
H    1.0458326  -0.8905827   1.0235438
O   -3.4269537  -0.9356863  -0.5151285
H   -3.6931871  -1.5745941  -1.1760127
H   -3.4282683  -0.0976811  -0.9772938
O    1.6595084   1.4906478   2.6192466
H    0.7058338   1.6774488   2.7075398
H    1.8155166   0.6841447   2.0925590
H    2.1375490   2.2553877   2.2466400
55
   Energy =    -1039.0835852641  kJ/mol
O    1.1793207  -0.9035950  -1.3365597
H    2.0118687  -1.3134630  -1.5704900
H    1.4186302  -0.2041079  -0.7288591
O   -4.4191846   2.3051107  -2.9636069
H   -4.0599642   1.5080059  -3.3527545
H   -4.9648954   2.6836380  -3.6526411
O   -3.7401135   0.2905485   2.7409965
H   -2.8642904  -0.0930302   2.7816482
H   -3.5868866   1.2229902   2.5895853
O   -5.1135719  -0.5216511   0.6318263
H   -5.8246397  -1.1314288   0.8277981
H   -4.7113110  -0.3411872   1.4812203
O   -1.1684815  -0.9743102   2.8166041
H   -0.9864861  -1.4042694   1.9812215
H   -1.1786598  -1.6864763   3.4557966
O   -0.7675267   3.7006845   1.8897354
H   -0.5342145   2.9355250   2.4150425
H   -1.7148111   3.6315193   1.7726043
O    0.4014603   1.2308890   2.9665859
H   -0.1091386   0.4319859   3.0965628
H    1.0190388   1.2425228   3.6975529
O    0.1448878   3.5617569  -2.6021323
H    0.4660329   4.1643673  -3.2726379
H    0.5681367   3.8533708  -1.7948696
O   -3.0164106  -0.0086193  -3.5772154
H   -3.0924033  -0.5587376  -4.3566038
H   -2.0949054   0.2485559  -3.5539716
O   -0.5686840   0.7834363  -2.8318077
H    0.1206000   0.1890932  -2.5360122
H   -0.1423444   1.6386866  -2.8831179
O   -5.1008589   2.1960877  -0.1623659
H   -5.0417112   2.2251183  -1.1170962
H   -5.3237073   1.2869309   0.0366913
O   -2.3761576   3.4060035  -1.4348828
H   -3.0906622   3.1740775  -2.0277949
H   -1.6355398   3.5903946  -2.0122359
O   -0.7966373  -2.0973349   0.4097333
H   -1.5600442  -1.8866772  -0.1275603
H   -0.0465724  -1.8737734  -0.1409700
O    0.8413178   1.2236251   0.2912381
H    0.8708650   1.1520252   1.2450995
H    1.1517047   2.1100375   0.1074331
O   -3.5223658   3.0246281   1.9172625
H   -4.0625583   3.6382836   2.4147263
H   -4.0038238   2.8878647   1.1015755
O   -2.9086712  -0.7752606  -0.8972018
H   -3.1092802  -0.7030530  -1.8301505
H   -3.7642073  -0.8143545  -0.4701411
O    1.0575636   3.9432111  -0.0350046
H    1.7252319   4.5751592   0.2309125
H    0.3567553   4.0497366   0.6079350
O   -1.7537702   1.3616992  -0.0791968
H   -2.0055119   2.1452402  -0.6034823
H   -2.1602165   0.5500356  -0.4372320
H   -0.7839720   1.2742652  -0.0156955
55
   Energy =    -1038.8201127347  kJ/mol
O   -3.5598420  -3.8035609  -0.0826975
H   -4.2045257  -4.5093046  -0.0362216
H   -4.0471530  -3.0169682   0.1615384
O   -5.2699171   1.0044150   0.2051674
H   -6.0708859   1.4381753   0.4986844
H   -4.5746438   1.6367582   0.3856901
O    0.9173111   0.1517123   0.9234373
H    1.0263376   0.4534464   0.0218160
H    0.9331378  -0.8030856   0.8604960
O   -1.1592462   1.0567797   2.3245421
H   -0.7682478   1.6789900   2.9375884
H   -0.4239021   0.7451408   1.7972836
O    0.9108067  -2.7224117   0.8090045
H    0.0808240  -2.9897593   1.2033459
H    1.5790401  -3.0531234   1.4089588
O    1.0801625  -1.1964301  -3.3160775
H    0.2985717  -1.2966909  -3.8591382
H    1.1306371  -2.0105646  -2.8155891
O    0.7753833  -3.5881694  -1.7451013
H    1.2749015  -4.3853480  -1.9207118
H    0.9539630  -3.3907250  -0.8258754
O   -2.8164359   0.7862013  -4.1407806
H   -2.3890945   0.0030984  -4.4871624
H   -2.9725913   1.3342705  -4.9096024
O   -3.9771233  -1.2523334   0.9182544
H   -3.7159159  -1.1297772   1.8307247
H   -4.5856592  -0.5344841   0.7443932
O   -4.3264625  -0.4941425  -2.0316907
H   -4.1323949  -0.0131949  -2.8359782
H   -4.8491224   0.1136040  -1.5088886
O   -3.0125949   2.3962208   0.5600191
H   -2.4218025   2.0106151   1.2066441
H   -2.5443447   2.3160092  -0.2707391
O   -1.6363390   1.3527210  -1.7046164
H   -2.0115027   1.3147577  -2.5841972
H   -0.6939015   1.4351241  -1.8490901
O   -1.4249247  -3.4255628   1.8800330
H   -1.7910733  -2.7122977   2.4025648
H   -2.1352906  -3.6813503   1.2919818
O   -1.8146515  -2.9493238  -2.1454852
H   -2.4903056  -3.4662532  -1.7071624
H   -1.0022108  -3.4276105  -1.9810673
O    1.0536517   1.0084463  -1.7967736
H    1.7631526   1.6009024  -2.0446757
H    1.1607875   0.2516223  -2.3726127
O   -2.5146061  -1.1336446   3.1994687
H   -1.9845033  -0.3497411   3.0568587
H   -2.7061842  -1.1264408   4.1370705
O   -1.5100095  -1.6374471  -4.5562203
H   -1.8386460  -2.2154771  -3.8679393
H   -1.5924968  -2.1503386  -5.3599550
O   -1.9042529  -0.9080780  -0.5566457
H   -2.7075732  -0.9831954  -0.0078110
H   -1.8277059  -1.6570454  -1.1774307
H   -1.8747194  -0.0535050  -1.0267716
55
   Energy =    -1038.7674226318  kJ/mol
O    0.7353711  -5.7090176  -0.6246421
H    0.2173810  -5.6325218   0.1764110
H    0.5743172  -4.8904866  -1.0935983
O   -1.1178000  -1.2603788  -1.1576531
H   -0.8015923  -0.3745062  -0.9813189
H   -1.8975239  -1.1337304  -1.6978772
O    0.6929055  -1.9989142   4.6283379
H    1.4242160  -1.4591847   4.3287910
H    0.9439379  -2.8929340   4.3969022
O    0.2414645   0.9819697   2.2338296
H   -0.4150477   0.4444122   2.6764072
H    1.0763213   0.6913844   2.6004705
O    3.1258293  -3.8588060   1.8341706
H    2.6599782  -4.3280917   2.5259835
H    3.3011158  -4.5241240   1.1689805
O    4.5208831  -1.3720168   2.2387316
H    4.3551495  -2.3145577   2.2391314
H    4.7285016  -1.1652918   1.3276825
O    1.2802546  -4.7060739   3.7162724
H    1.3854681  -5.3546135   4.4121012
H    0.5385140  -5.0241476   3.2019754
O    3.6733198  -3.2140494  -1.6292420
H    2.7511904  -3.0612177  -1.8345980
H    3.6957744  -4.1018440  -1.2726362
O    0.0821761   1.0736529  -0.3938120
H   -0.1257860   1.9632948  -0.6786633
H    0.0978784   1.1251527   0.5616734
O    0.7556565  -3.2717224  -2.0941062
H    0.2655614  -2.4775612  -1.8820545
H    0.5919691  -3.4129468  -3.0263687
O   -1.4183948  -1.0260871   3.4048964
H   -0.7652024  -1.3953715   3.9988829
H   -2.1903534  -0.8876209   3.9533107
O    2.1007350  -0.6644956  -0.8851118
H    1.6560369   0.1800982  -0.8161459
H    3.0325673  -0.4472453  -0.8666174
O   -0.7147391  -5.2006276   1.8304082
H   -1.4993287  -5.7318671   1.9647765
H   -1.0482412  -4.3244134   1.6383761
O    3.3538760  -5.6362489  -0.2011831
H    2.4448194  -5.8714566  -0.3859660
H    3.8356037  -6.4593276  -0.2807522
O    2.4987606  -0.1386245   3.5547962
H    3.2028458  -0.5255597   3.0347997
H    2.9481150   0.4169595   4.1913951
O   -0.9425156  -2.5473649   1.2651473
H   -1.2653376  -2.1460750   0.4585473
H   -1.3002877  -2.0011267   1.9647716
O    4.7768996  -1.0127293  -0.5799066
H    5.5712385  -0.6788776  -0.9963437
H    4.6235650  -1.8590675  -0.9994915
O    1.5660016  -1.9587516   1.2122085
H    1.7946747  -1.4858927   0.3898347
H    0.6240414  -2.2131962   1.2246387
H    2.1441737  -2.7329140   1.3484998
55
   Energy =    -1038.6218633990  kJ/mol
O   -3.8068010  -0.6366035  -0.5282562
H   -4.5607631  -0.8675792  -1.0705132
H   -3.7347245  -1.3543005   0.1006852
O    1.2434972   1.1224499  -1.1792984
H    2.1425009   1.4472054  -1.2259610
H    1.3315666   0.1696099  -1.1931199
O   -0.3932341  -1.2551620   1.7233923
H   -0.4595906  -0.3073140   1.6092342
H    0.0404423  -1.3651671   2.5693680
O    0.3338214  -3.9092588  -2.2136542
H    0.7732141  -4.7440717  -2.0528038
H   -0.5664185  -4.0518263  -1.9219457
O   -1.4782990  -0.3423963  -2.0116898
H   -0.7814730  -0.8129396  -1.5546625
H   -2.2636913  -0.5128400  -1.4921140
O   -0.4907564   1.4172455   0.9521385
H   -0.2207426   2.1182032   1.5450991
H    0.1513077   1.4422783   0.2429288
O   -3.8677103  -3.0154359  -3.5483713
H   -3.2390339  -2.4472045  -3.9930400
H   -4.0425570  -3.7168501  -4.1755061
O   -4.0511507   0.7930803  -4.1142111
H   -3.4521630   0.1488464  -4.4910767
H   -4.6884456   0.2716762  -3.6265184
O   -1.9889084  -1.2392042  -4.4544447
H   -1.6967797  -0.9801277  -3.5807219
H   -1.3410988  -1.8816429  -4.7433503
O   -2.2141324  -4.0703178  -1.4133481
H   -2.8295458  -3.7130726  -2.0532648
H   -2.4175177  -3.6076978  -0.6006561
O   -5.5607557  -1.1009888  -2.6254046
H   -6.5120619  -1.1874998  -2.6835723
H   -5.2223293  -1.9085924  -3.0115334
O    0.7357416  -1.5350813  -0.8433117
H    0.5351148  -1.7307878   0.0717288
H    0.7941322  -2.3922867  -1.2647862
O   -3.0727250   2.0063561  -0.1653514
H   -3.4839956   1.1430652  -0.1274485
H   -2.2045254   1.8754449   0.2153622
O   -0.4911853   0.9259057  -5.5588498
H   -0.7613537   1.2944631  -6.3996981
H   -1.1168859   0.2208552  -5.3937626
O   -0.2895935   2.4481500  -3.2491633
H   -0.2547565   1.9791560  -4.0826393
H    0.1577359   1.8712483  -2.6303483
O   -0.2156515  -3.2629194  -4.9020528
H    0.1244110  -3.5393805  -4.0513014
H    0.5576765  -3.2075524  -5.4630784
O   -2.7373388  -2.6442097   1.0563998
H   -3.0929996  -3.1471069   1.7888281
H   -1.9686206  -2.2039481   1.4184679
O   -2.7437028   2.4899048  -2.6498943
H   -2.8795234   2.3237479  -1.6979856
H   -1.7953120   2.4818132  -2.8794048
H   -3.2459517   1.8558098  -3.1956553
55
   Energy =    -1038.4456422890  kJ/mol
O   -1.0151498  -0.6451989   2.6653184
H   -1.5740079  -0.8739289   1.9228822
H   -1.0661542   0.3089308   2.7190422
O   -1.2079360   2.1365232   2.6575709
H   -1.3262909   2.3699067   1.7370409
H   -1.9315244   2.5697479   3.1098843
O    5.2198752   2.0579994   3.7094291
H    5.5802214   2.8951156   4.0013851
H    4.6170328   2.2895248   3.0031513
O    3.7162040   1.4434041  -1.9831009
H    3.8461067   1.9046796  -2.8114737
H    2.8879914   1.7843375  -1.6459369
O    3.6367012  -0.8811159   1.4340509
H    2.7473798  -1.2293065   1.4950603
H    3.8801045  -1.0040630   0.5167233
O    1.1696735  -1.9728371   1.7179248
H    1.3223481  -2.7006664   2.3202588
H    0.4994531  -1.4420564   2.1479569
O    1.4547076   1.6933731  -0.4303818
H    1.2201726   0.7660928  -0.4619385
H    0.6154294   2.1532218  -0.4287410
O    1.9934001  -3.3877494   3.9817328
H    2.0078538  -4.2876263   4.3071004
H    2.9121318  -3.1198859   3.9760310
O    4.4664761  -2.1528390   3.6690635
H    4.4082973  -1.7696946   2.7940396
H    5.3284267  -2.5679875   3.6923900
O    3.5941934  -1.1957755  -1.3786995
H    4.1682510  -1.7733196  -1.8814438
H    3.7661738  -0.3220699  -1.7292883
O    4.2345695   0.0974522   5.3964551
H    4.6348619   0.8083426   4.8962031
H    4.3713933  -0.6816417   4.8578057
O   -1.3507074   2.2611339  -0.0931259
H   -1.8930985   2.8405357  -0.6278752
H   -1.6740296   1.3818471  -0.2884941
O    1.3550696   2.4350486   3.8382199
H    1.9557362   2.2116897   3.1274726
H    0.4883094   2.4224443   3.4327336
O    3.1302115   1.8073344   1.8689055
H    2.6894405   2.0537589   1.0559804
H    3.3494520   0.8831076   1.7523306
O    0.8041703  -1.0280678  -0.7925814
H    0.9874907  -1.5777948  -0.0309744
H    1.5129919  -1.2229115  -1.4053286
O    0.3159103  -1.4143719   5.1394004
H   -0.3154760  -1.2898483   4.4310950
H    0.8573696  -2.1491686   4.8517431
O   -1.8206197  -0.4458235  -0.2599131
H   -1.0236869  -0.7785758  -0.6722545
H   -2.5331890  -0.8653084  -0.7417104
O    1.7864634   0.6598285   5.5758448
H    2.7350351   0.4319823   5.5538577
H    1.5786616   1.3739657   4.9441708
H    1.2294232  -0.1257695   5.4185940
55
   Energy =    -1038.4299655728  kJ/mol
O   -1.1174288  -1.3845993  -4.8925057
H   -0.1662967  -1.4398279  -4.9827761
H   -1.4522944  -1.5554711  -5.7725734
O    3.6905466   0.4193573  -4.3704531
H    4.0722163   0.0675594  -3.5664520
H    4.4203629   0.4509137  -4.9886955
O    1.1720813   4.1826284  -0.0374378
H    0.3355753   4.1843896  -0.5023096
H    1.1671351   3.3664942   0.4623138
O    3.9279767   1.5191892  -0.2189941
H    3.1242812   1.4641435   0.2976245
H    3.9006802   2.3908697  -0.6130491
O   -2.5353307   1.6217745  -1.0210376
H   -2.2302643   2.5259161  -1.0939332
H   -3.4215222   1.6953362  -0.6673364
O   -0.7199063   0.1901932   0.7147758
H   -0.6494179  -0.6905294   0.3470660
H   -1.3653676   0.6300987   0.1618617
O   -1.2962915   4.0562130  -1.4828236
H   -1.0412686   4.0050159  -2.4037977
H   -1.7682269   4.8855903  -1.4102871
O   -2.1366916  -2.2780652  -2.4952725
H   -2.8491089  -2.9143979  -2.5535260
H   -1.7942363  -2.2189883  -3.3869482
O    4.2990053  -0.5045978  -1.8306511
H    5.0982221  -0.9705769  -1.5857691
H    4.2608709   0.2388288  -1.2292245
O    1.5331658  -1.5714139  -4.7407866
H    2.1641591  -0.8811126  -4.9437220
H    1.6538705  -1.7397133  -3.8064650
O    3.3521870   3.9789484  -1.4905648
H    2.5880336   4.2252747  -0.9697537
H    3.8857495   4.7727012  -1.5240106
O    1.7580731  -1.3154263  -1.9741605
H    2.6650371  -1.2683683  -1.6724106
H    1.3090635  -1.8316743  -1.3050344
O   -0.5356917   3.5894348  -4.0255530
H   -0.9408775   2.7382777  -4.1904993
H    0.4032816   3.4305327  -4.1200542
O   -1.4709990   0.9073865  -3.4305522
H   -1.5499913   0.0972393  -3.9338145
H   -2.1581642   0.8458244  -2.7673287
O    1.4825207   1.6761335   1.1864530
H    0.7365769   1.1109095   0.9866005
H    1.5347288   1.6756059   2.1420289
O    2.1959512   2.5727139  -3.4757145
H    2.7137076   3.1335232  -2.8984169
H    2.8391156   2.0021959  -3.8960715
O   -0.2649791  -2.3737032  -0.5124077
H   -0.3326621  -3.1561952   0.0343797
H   -0.9335323  -2.4935345  -1.1865949
O    0.7157760   1.0145190  -2.1510349
H    1.1238195   0.1339866  -2.0493058
H    1.3178813   1.6339878  -2.6048115
H   -0.1438709   0.9561140  -2.6090541
55
   Energy =    -1038.4261022233  kJ/mol
O   -1.8179692  -1.0448112  -3.2360714
H   -2.6196723  -0.5627704  -3.0341804
H   -2.0493965  -1.5917611  -3.9864969
O   -4.5777733   3.3229502   1.2151086
H   -3.9212955   3.2424185   1.9067753
H   -5.2148148   3.9480174   1.5605365
O    0.8730195   1.0624294   2.4910376
H    1.0908514   0.5495995   1.7129592
H    1.6211425   0.9413248   3.0754150
O   -1.6293737   0.4209822   3.2827441
H   -0.6880704   0.5162211   3.1387684
H   -1.6986007  -0.1536685   4.0448698
O    1.5179194  -0.3093668   0.3735172
H    0.8251251  -0.8344071  -0.0267579
H    1.8115692   0.2738648  -0.3260984
O    1.0160227   3.8812271  -1.0325444
H    0.3299201   4.1239249  -1.6540042
H    0.5798371   3.8832072  -0.1807290
O    2.1684371   1.5290476  -1.6902339
H    1.9039018   2.4113697  -1.4306572
H    3.0748724   1.6262294  -1.9814074
O   -3.3824806   3.4943587  -3.3702928
H   -2.4941796   3.6536822  -3.6887087
H   -3.9435024   3.9906494  -3.9659448
O   -5.0567005   0.8535825   0.1357881
H   -5.0746620   1.7124434   0.5575541
H   -5.9193268   0.4800582   0.3152503
O   -3.5413655   0.8333464  -2.3112125
H   -3.6468748   1.6627276  -2.7768796
H   -4.2219109   0.8476021  -1.6385269
O   -2.5173428   3.0853797   2.8483833
H   -2.3101328   2.2097855   3.1743435
H   -1.7059890   3.3879547   2.4409468
O   -2.6582126   3.8757792  -0.7138910
H   -3.4018791   3.8414659  -0.1125309
H   -3.0545819   3.8967314  -1.5846972
O   -0.6649607  -1.7026976  -0.6570635
H   -0.9743998  -1.7161689  -1.5625563
H   -1.4271076  -1.4289872  -0.1470968
O   -0.2388849   1.1103852  -2.7688560
H    0.6855770   0.9323058  -2.5970738
H   -0.5870749   0.2798750  -3.0926889
O    0.0766991   3.6026489   1.7017144
H    0.5334837   4.2747347   2.2071841
H    0.4838910   2.7801928   1.9730298
O   -2.5493682  -0.1089702   0.7536728
H   -2.3691376  -0.0215681   1.6894768
H   -3.4881183   0.0588389   0.6734255
O   -0.6651698   3.6700412  -3.5901894
H   -0.4151748   2.7465544  -3.5672573
H   -0.1668123   4.0354499  -4.3209202
O   -1.2952207   1.7512768  -0.4858839
H   -1.8356968   2.5592298  -0.5712258
H   -1.7956865   1.0340366  -0.0531182
H   -0.9439799   1.4667251  -1.3506647
55
   Energy =    -1038.2181532794  kJ/mol
O    1.6273796  -1.4345195   0.3866605
H    1.7736754  -2.3362372   0.6718868
H    0.8431581  -1.1573831   0.8599928
O   -1.0252286   2.2854451   2.6474292
H   -1.2841833   2.4599318   3.5520551
H   -1.7792411   2.5583946   2.1251122
O    3.4850846   4.5324771  -1.5930287
H    2.9570901   4.6103500  -2.3873894
H    3.7784954   3.6215770  -1.5882871
O    1.8535454   5.2058617   0.3918983
H    2.1924988   5.9587811   0.8757103
H    2.5275859   5.0167253  -0.2605954
O    4.3220147   1.7839717  -1.6163194
H    4.0245382   1.3888061  -0.7970495
H    5.2770759   1.7678475  -1.5575888
O    0.8247068   2.2264277  -4.2714923
H    0.4197055   2.0004690  -5.1086112
H    1.5976936   1.6646080  -4.2195192
O    2.9648530   0.5245857  -3.6014741
H    3.5291230   0.0094238  -4.1777195
H    3.5674852   0.9430920  -2.9870327
O   -2.9696402   0.1308699  -0.2828642
H   -2.6723085   0.2143453  -1.1886661
H   -3.6747244  -0.5151200  -0.3203423
O   -2.9913062   2.6634211   0.6972868
H   -3.1972953   1.7747772   0.4079221
H   -3.8443634   3.0775861   0.8261745
O   -0.4956024  -0.0044058   1.0595453
H   -0.6616485   0.5687747   1.8077058
H   -1.3569851  -0.1397407   0.6651401
O   -0.2091920   5.6147985  -1.6503991
H    0.3649880   5.5318772  -2.4115119
H    0.3852339   5.6158744  -0.9003938
O   -1.4793299   3.2716619  -1.6131537
H   -1.1981031   4.1840752  -1.6784586
H   -2.0534928   3.2517499  -0.8477834
O    3.4304157   0.7640542   0.6814368
H    2.8627090   1.3802070   1.1439474
H    2.9273124  -0.0494719   0.6512125
O    0.8798082  -0.1944539  -1.9622393
H    1.1339890  -0.7982381  -1.2646090
H    1.6315001  -0.1819037  -2.5543988
O    1.6136711   4.8227659  -3.6980015
H    1.3171540   3.9682658  -4.0106649
H    1.8209784   5.3110078  -4.4945534
O    1.4163458   2.6979035   1.3460428
H    1.6066326   3.6310559   1.2518682
H    0.6518839   2.6657329   1.9208596
O   -1.8667167   0.5482695  -2.6802083
H   -1.7375394   1.4930125  -2.7616031
H   -0.9812055   0.1859301  -2.6594370
O    0.7359789   2.2066245  -1.0660603
H    0.7675700   1.2696343  -1.3366833
H   -0.1275945   2.6081297  -1.2787107
H    0.9516013   2.3098537  -0.1199966
55
   Energy =    -1038.2072628937  kJ/mol
O   -4.9679019   1.8457031   1.9875959
H   -5.2118973   1.8453481   1.0622217
H   -5.6042382   2.4271856   2.4032948
O   -3.9787587   3.0209449  -2.5034522
H   -3.5559062   2.5997818  -3.2515622
H   -4.4113040   3.7900177  -2.8739693
O    1.3207416   1.2623823   0.1212816
H    1.1646630   0.4788162  -0.4055152
H    0.8248025   1.1131710   0.9260373
O   -0.0966633   1.4168529  -3.4701596
H    0.2097832   2.1229194  -2.9014665
H    0.1441949   0.6144786  -3.0075213
O   -2.0027051  -0.9169502   1.2810750
H   -2.8370281  -0.9610682   1.7477762
H   -1.4242525  -0.4316328   1.8690467
O   -0.9312696  -2.5989235  -0.8027454
H   -1.7430970  -2.8311779  -1.2531291
H   -1.2114067  -2.3229658   0.0697349
O   -0.3567628   0.8890654   2.4472071
H    0.1082925   0.8829271   3.2835905
H   -0.9604898   1.6286141   2.5137862
O   -5.1328117  -1.5003415  -0.3099487
H   -5.1860818  -0.6010145  -0.6327869
H   -5.0700980  -1.4106629   0.6407752
O   -2.5731130   1.5737535  -4.3454865
H   -2.5638000   1.6895553  -5.2954099
H   -1.6491201   1.5543548  -4.0970674
O   -5.5186828   1.4285015  -0.6983890
H   -6.4247681   1.4487604  -1.0057166
H   -5.0207741   1.8630529  -1.3905619
O    0.5469892   3.2604876  -1.4026925
H    0.9643261   2.6504676  -0.7947807
H    1.1344611   4.0155937  -1.4259923
O   -3.6190443  -0.2610497  -2.6554572
H   -3.2972330   0.1042086  -3.4793960
H   -3.5568662  -1.2088124  -2.7726361
O   -2.2301559   2.7904698   2.2182005
H   -2.1431075   3.1019612   1.3175080
H   -3.1332418   2.4795494   2.2783310
O   -4.5371973  -0.8371493   2.4076690
H   -4.8073355   0.0769655   2.4929378
H   -4.8472762  -1.2549034   3.2109024
O    0.7712722  -0.7279069  -1.8049463
H    0.1399939  -1.3869483  -1.5168434
H    1.5291062  -1.2335202  -2.0980232
O   -1.9837086   2.9615784  -0.5876422
H   -2.6106831   3.2704242  -1.2413765
H   -1.1344401   3.2656042  -0.9072709
O   -3.5270499  -2.8936392  -1.9706503
H   -3.8539037  -3.7188389  -2.3285097
H   -4.1710654  -2.6482356  -1.3066681
O   -1.9482615   0.4206977  -0.8788794
H   -1.9715612   1.3864162  -0.7409284
H   -2.0658102  -0.0604576  -0.0381312
H   -2.6070479   0.1413545  -1.5423200
55
   Energy =    -1037.9406935637  kJ/mol
O   -0.4070731  -2.0781281  -1.4249292
H   -0.9634845  -2.8424311  -1.5735852
H   -0.1942395  -1.7619060  -2.3027428
O    6.0446859  -1.1101259  -0.9032048
H    6.9997543  -1.1561622  -0.9429063
H    5.8197508  -0.3395211  -1.4241881
O    2.9709532  -0.9952833  -2.6678799
H    3.6578303  -0.3319757  -2.6040511
H    3.4053436  -1.8141724  -2.4300212
O    3.0023093   3.0017409  -3.2397952
H    3.2217642   3.6569460  -3.9019108
H    2.2170191   2.5721637  -3.5783714
O    1.8671619   0.3643238  -0.4344603
H    2.1949776  -0.1255652  -1.1883813
H    1.9268713   1.2817825  -0.7000835
O    4.2025937  -3.1418547  -1.4438825
H    4.9917688  -2.6576915  -1.2017259
H    4.5254249  -3.9890012  -1.7504342
O   -0.9875745   2.5545555  -1.5128578
H   -1.1249632   1.8017790  -0.9381377
H   -1.8078150   3.0453015  -1.4656872
O    0.8027068   0.5877178   2.5110494
H    1.2281603   1.4113822   2.2735258
H    0.0815463   0.5017289   1.8878442
O    1.6073552   3.1406013  -0.8108599
H    0.6994720   3.1574152  -1.1130462
H    2.1189925   3.4108804  -1.5731116
O    0.5986849   1.8778110  -3.7998965
H   -0.0621018   2.1063089  -3.1464434
H    0.5129605   0.9306691  -3.9067838
O   -0.7460184   0.3584182   0.0803173
H   -1.2319475  -0.4252511  -0.1757813
H    0.1483272   0.1944160  -0.2181796
O    4.6859510   1.1134059  -1.9354068
H    4.3788249   1.7753525  -2.5545606
H    4.5275550   1.4988438  -1.0738968
O    1.7856466  -2.9080237   0.1666779
H    1.1059044  -2.5883090  -0.4262674
H    2.5468566  -3.0505386  -0.3955499
O    4.6452355   2.1338489   0.7366590
H    3.8610204   2.4987640   1.1461647
H    5.3395154   2.7568945   0.9502962
O    4.8613202  -0.4701230   1.6764948
H    4.8148142   0.4642712   1.4750105
H    5.2791242  -0.8605407   0.9091194
O    2.2346897   2.9843041   1.7593789
H    2.1197969   3.7140347   2.3677736
H    1.8881530   3.3080882   0.9281585
O    0.5519094  -0.9886853  -3.8332838
H    1.4904140  -1.0743999  -3.6668101
H    0.4235203  -1.3870435  -4.6939104
O    2.4684104  -1.3126946   2.0575427
H    2.1823475  -1.8921021   1.3263514
H    3.3741541  -0.9798419   1.9125500
H    1.8392817  -0.5797456   2.1959931
55
   Energy =    -1037.8104426610  kJ/mol
O    1.3308143  -0.7736545  -1.1354677
H    0.7680149  -1.4371135  -0.7368071
H    0.8356576  -0.4627840  -1.8931157
O   -4.4740233   2.3574963  -2.8635418
H   -5.1127603   2.8456579  -3.3827379
H   -4.8937302   2.2447984  -2.0109008
O   -3.7869938   0.2803183   2.8072156
H   -3.7137067   1.2146538   2.6135729
H   -4.1189237   0.2464919   3.7041713
O   -5.0452454  -0.6476750   0.5857956
H   -5.7569510  -1.2789500   0.6898065
H   -4.7410234  -0.4799929   1.4775260
O   -1.1366247  -0.8198359   2.8037622
H   -2.0465825  -0.5283320   2.7503420
H   -1.0009349  -1.3302307   2.0056791
O   -0.9801202   3.5710352   2.0456544
H   -0.4525080   2.8918216   2.4653514
H   -0.4304161   3.8955352   1.3326492
O    0.4995937   1.2827950   3.0063447
H   -0.0608948   0.5113883   3.0878035
H    1.0855348   1.2344642   3.7614530
O    0.1739130   3.6090540  -2.7731045
H    0.6565234   3.8515939  -1.9830964
H    0.5214859   4.1857605  -3.4531442
O   -3.1207063   0.0731890  -3.5235629
H   -3.4458113  -0.4037303  -4.2869148
H   -3.6980767   0.8329991  -3.4515670
O   -0.4393397   0.7660920  -2.7131543
H   -1.2066138   0.6151244  -3.2648340
H   -0.1508827   1.6499424  -2.9399853
O   -5.2404601   2.0501236  -0.3398449
H   -5.3447490   1.1492336  -0.0342763
H   -4.6507123   2.4528254   0.2972424
O   -2.2883359   3.4573966  -1.5273625
H   -2.9870543   3.2331239  -2.1416471
H   -1.5354085   3.6576703  -2.0830980
O   -0.7453399  -2.2063324   0.2814799
H   -1.5022465  -1.9635371  -0.2514311
H   -0.7777361  -3.1618825   0.3230218
O    0.8163279   1.3383866   0.3519278
H    1.1523068   0.5736149  -0.1150773
H    0.9518300   1.1333692   1.2768377
O   -3.5883588   2.8316201   1.9020497
H   -3.9811735   3.5602173   2.3823558
H   -2.6660742   3.0715183   1.8143503
O   -2.7533610  -0.7724268  -0.9363832
H   -2.9369079  -0.6555068  -1.8683121
H   -3.6164677  -0.8381879  -0.5282489
O    1.0785727   3.9259555  -0.1959027
H    1.8611784   4.4212677   0.0450233
H    1.3044352   3.0148529  -0.0095444
O   -1.6948320   1.4441595  -0.1050493
H   -0.7339363   1.3853363   0.0543399
H   -1.9137773   2.2057574  -0.6744500
H   -2.0442362   0.6120514  -0.4761267
55
   Energy =    -1037.6802851184  kJ/mol
O    1.4292884  -0.4558172   1.4903845
H    2.2667797  -0.8804212   1.6752384
H    1.3606127  -0.4660245   0.5359052
O   -2.8498125   0.8865673  -3.5997307
H   -3.6210203   1.0066653  -3.0459561
H   -3.1755585   0.9993756  -4.4924877
O   -4.8607861   1.1896730   2.0434335
H   -4.1511421   1.0344947   2.6664715
H   -4.6074864   1.9912051   1.5860095
O   -5.0363704  -0.5998057   0.1285152
H   -5.1022931  -0.0554252   0.9128336
H   -5.7302665  -1.2510871   0.2294704
O   -1.1164281   3.0452130   3.5246376
H   -1.5947365   3.6506040   2.9584450
H   -1.7551041   2.3674473   3.7450417
O   -1.8471902   4.7249834   1.1703400
H   -1.9990507   5.6598774   1.3073174
H   -0.9987665   4.6817472   0.7297052
O   -2.6786027   0.7435462   3.7809991
H   -2.1164045   0.0652591   3.4072196
H   -2.9202691   0.4064972   4.6434645
O    1.3056996   2.8015071  -2.0728719
H    1.9497976   3.1205989  -2.7046705
H    1.3592350   3.4184715  -1.3432554
O   -1.3295483  -1.1466636  -2.5881879
H   -1.2542695  -1.9287871  -3.1345093
H   -1.8720921  -0.5474542  -3.1004824
O    0.7110635   0.1538105  -1.0534740
H    0.1985517  -0.3000068  -1.7222287
H    1.0622899   0.9231522  -1.5013630
O   -4.7309148   1.3944502  -1.8253799
H   -4.9860541   0.6835504  -1.2376924
H   -4.5138577   2.1215882  -1.2422780
O   -1.4680712   2.7494470  -2.0967792
H   -0.5415790   2.8080419  -2.3292227
H   -1.8533342   2.2037662  -2.7820939
O   -1.1827231  -1.1292889   2.5259999
H   -1.5799305  -1.2957898   1.6713918
H   -0.2504926  -1.0189814   2.3399091
O    0.3677639   2.0540120   1.6336412
H    0.8762173   1.2610023   1.8023484
H   -0.0186156   2.2760098   2.4805645
O   -4.2283354   3.3533636   0.2704071
H   -4.8669015   4.0657774   0.2469296
H   -3.3883281   3.7887253   0.4142792
O   -2.3528258  -0.8636801  -0.0354632
H   -3.3072404  -0.9334799  -0.0439601
H   -2.0818648  -1.1738364  -0.8993118
O    0.8964627   4.2552268   0.2581994
H    0.9726630   3.5273894   0.8748821
H    1.5167868   4.9087820   0.5805575
O   -1.6721725   1.5941136   0.1501796
H   -1.9163226   0.6525695   0.0722628
H   -0.8628519   1.7075414   0.6833963
H   -1.5796001   2.0101670  -0.7276105
55
   Energy =    -1037.1529445409  kJ/mol
O   -2.6775494  -4.2927627  -0.5293862
H   -3.3712786  -4.8545864  -0.8742707
H   -1.8918315  -4.8385112  -0.5550199
O   -2.5099607   0.4268256  -1.6232617
H   -1.9528213   1.1139060  -1.2580666
H   -3.0527295   0.8767335  -2.2704373
O   -0.3446230  -0.0302892   3.7704666
H    0.4930543   0.0476515   3.3143161
H   -0.5406401  -0.9668536   3.7538598
O    1.6367742   2.1512327   0.3310635
H    1.9077449   1.6928224   1.1262277
H    2.2217083   2.9068436   0.2785705
O    0.6059478  -3.3323810   1.4176477
H    0.3621761  -4.0873066   0.8823778
H    0.1256564  -3.4536962   2.2364603
O    3.0099808  -1.8483625   1.2334719
H    2.3744223  -2.5359550   1.4312929
H    3.1044711  -1.8756263   0.2815372
O   -0.9675200  -2.9002861   3.5629631
H   -1.0360978  -3.3278528   4.4163886
H   -1.8269909  -3.0267229   3.1614973
O    0.7820617  -3.6162999  -2.5631923
H    0.0402729  -3.0185360  -2.4722035
H    0.7639073  -3.8830928  -3.4820739
O   -1.2100119   2.1949695   0.0006672
H   -1.5421193   2.1348228   0.8961773
H   -0.2683787   2.3319862   0.1026695
O   -1.2561211  -2.1453537  -1.7301910
H   -2.0188778  -2.6617059  -1.4705105
H   -1.6103486  -1.2800988  -1.9344166
O   -2.2316178   1.4439233   2.5642491
H   -2.7541671   1.9427825   3.1918898
H   -1.5701186   1.0045822   3.0983365
O    0.9186087   0.0432593  -1.2876945
H    1.3039268   0.8385373  -0.9203878
H    1.6700189  -0.4963786  -1.5326943
O   -3.1616492  -3.1227440   2.0628167
H   -3.0351309  -3.6855782   1.2992317
H   -3.2826051  -2.2464804   1.6976001
O   -0.0512722  -5.2603167  -0.5125681
H    0.2998101  -6.1500878  -0.4825697
H    0.3405300  -4.8740539  -1.2956027
O    2.1791156   0.4371794   2.4193296
H    2.8378200   0.6333727   3.0852635
H    2.5031964  -0.3524859   1.9866039
O   -2.7517340  -0.6084745   0.9006450
H   -3.0003643  -0.2586174   0.0452888
H   -2.8028253   0.1428176   1.4912388
O    2.8468798  -1.9430969  -1.6739541
H    3.6236639  -1.9365013  -2.2328944
H    2.2837406  -2.6172682  -2.0537153
O   -0.2067320  -0.9890656   0.7465805
H    0.1806924  -0.6430326  -0.0794638
H   -1.1759332  -0.8763549   0.7580194
H    0.0435595  -1.9208757   0.8924220
55
   Energy =    -1036.5962758767  kJ/mol
O   -4.0390889   0.4931067   0.0736434
H   -3.4074066   1.1752653  -0.1532670
H   -4.7140087   0.5567872  -0.6018412
O    1.8328124   3.1114002   1.9933004
H    1.8371881   2.6697448   2.8422837
H    2.6244946   3.6490469   1.9984478
O   -0.8114998  -1.1064524   5.0505956
H   -1.5051328  -1.4256864   4.4736951
H   -0.0018643  -1.2778713   4.5700156
O   -0.7219442   1.4946231   5.5585301
H   -0.9926183   1.7476326   6.4408979
H   -0.8273330   0.5436503   5.5386504
O   -3.0140551  -1.8917106   3.3272340
H   -3.5550930  -1.1024254   3.3146577
H   -3.5561737  -2.5472571   3.7656601
O    2.6162285  -1.5457611   1.4496135
H    2.3785058  -0.7489176   0.9759263
H    2.3312695  -2.2586076   0.8782121
O    1.7512844  -3.5211546  -0.5543248
H    1.4877761  -4.4005851  -0.2841089
H    2.4714946  -3.6644196  -1.1680215
O    0.1513648   0.7962918  -1.8794992
H   -0.0531511  -0.1385691  -1.8717729
H    0.3826924   0.9837883  -2.7889957
O   -0.7312595   3.9791417   1.5536048
H    0.2089921   3.8768452   1.6995967
H   -0.8756577   4.9249769   1.5735097
O   -1.7749018   1.9214267  -0.1571413
H   -1.4601843   2.7527550   0.1973971
H   -1.1766159   1.7261948  -0.8781057
O    1.7650819   1.7274544   4.2291989
H    0.9993299   1.7940811   4.7993182
H    1.9043637   0.7865645   4.1234726
O    1.4275822   0.8457649   0.5176125
H    1.7097779   1.7019372   0.8388380
H    1.1646001   1.0043187  -0.3887828
O   -4.1982693   0.4765230   2.9298219
H   -3.5377897   1.1489850   3.0953898
H   -4.3891607   0.5526779   1.9951496
O   -2.2192106  -1.4592725   0.7205984
H   -2.5702831  -1.9198795   1.4824649
H   -2.9450762  -0.9169594   0.4125936
O    1.8234011  -1.0867322   4.0038289
H    2.0770667  -1.3537122   3.1205245
H    2.4602136  -1.5145046   4.5759583
O   -1.7839160   1.9748076   3.1435761
H   -1.5271700   2.8091409   2.7513762
H   -1.4575402   2.0214828   4.0419922
O   -0.4305951  -1.7977872  -1.4661606
H   -1.0763559  -1.9081023  -0.7685398
H    0.2757457  -2.4014325  -1.2369307
O   -0.5707403   0.0787599   1.9349920
H    0.1534113   0.4004455   1.3655111
H   -1.0233210   0.8173919   2.3841903
H   -1.2013120  -0.4694348   1.4309607
55
   Energy =    -1036.5090287313  kJ/mol
O   -2.3885507  -0.9635873  -4.0245496
H   -3.2998881  -0.7444621  -4.2176803
H   -2.4414107  -1.7381740  -3.4650208
O   -2.6162879  -3.0776599  -2.2786349
H   -3.5454026  -3.1103177  -2.0516312
H   -2.3901124  -3.9821338  -2.4945584
O    2.4004600  -0.6471046   1.0599194
H    2.6681942  -1.4541924   1.4989856
H    1.5147172  -0.4811745   1.3820654
O   -2.9997356   0.6222138   2.0776562
H   -3.5460627   0.4128820   2.8349925
H   -3.2914091   0.0164406   1.3966153
O   -0.6302797   2.0230841  -0.4611233
H   -1.2436853   2.6438194  -0.0683481
H   -1.0731006   1.7159982  -1.2519830
O   -1.6229104   1.4160746  -2.9207453
H   -1.7709568   0.5323795  -3.2569246
H   -0.9699423   1.7911904  -3.5113145
O   -3.3757715  -0.7214970  -0.2279347
H   -4.0602793  -1.3585906  -0.4314340
H   -3.5627679   0.0225628  -0.7999999
O    0.7571637   1.9512836  -4.3280662
H    1.3233722   2.0033398  -3.5582940
H    1.0697738   2.6491416  -4.9034970
O    1.7358563   1.5143967  -1.7763174
H    2.5642697   1.5628386  -1.2996247
H    1.0917343   1.8907349  -1.1768779
O   -3.1332716   2.9582917   0.5600186
H   -3.4007414   3.7608205   1.0075213
H   -3.1721227   2.2821771   1.2361923
O    3.8653815   1.3078345  -0.1916185
H    4.3111628   1.9545374   0.3551041
H    3.5214009   0.6654304   0.4287407
O   -5.2078380  -2.3709588  -1.6613833
H   -5.4399811  -1.7321093  -2.3350540
H   -6.0214297  -2.8445724  -1.4893079
O   -0.5134618  -1.9381141  -0.6994811
H   -0.6242392  -1.3425482   0.0413838
H   -1.4012178  -2.0815729  -1.0268342
O   -0.3201619  -0.0541735   1.2899369
H   -1.0318280  -0.0031713   1.9277311
H   -0.4391377   0.7167399   0.7355108
O   -4.0579487   1.5418372  -1.7618709
H   -3.2715608   1.8034181  -2.2404320
H   -4.1257424   2.1749273  -1.0474115
O    0.3352538  -0.8718466  -4.7197770
H   -0.6163090  -0.9582428  -4.7737700
H    0.5051369   0.0461973  -4.9299822
O   -5.2030508  -0.2803346  -3.4704558
H   -5.9084902  -0.0198856  -4.0623789
H   -5.0482961   0.4921009  -2.9270907
O    1.1725679  -0.9586796  -2.2931269
H    1.4295533  -0.0532627  -2.0355142
H    0.5046670  -1.3247437  -1.6831341
H    0.8628831  -0.9897220  -3.2179605
55
   Energy =    -1036.3158278048  kJ/mol
O   -0.7590554  -1.5676378   0.6545308
H   -1.1945795  -1.7294285  -0.1821255
H   -0.9799167  -0.6614381   0.8687120
O   -1.4127988   1.0875522   1.1223219
H   -2.1084518   1.3685339   1.7164326
H   -1.6687751   1.4391091   0.2698343
O    5.0482860   3.4658572   0.2889047
H    5.9913891   3.6220038   0.2438928
H    4.6795439   4.3032814   0.5692636
O    3.5626658   2.2095301  -1.9436125
H    4.1083660   2.6769276  -1.3114717
H    2.7295174   2.0790770  -1.4911780
O    4.1318460  -1.0871511  -0.0644072
H    3.2381598  -1.4265927  -0.1086298
H    4.3724134  -0.9252381  -0.9764175
O    1.7294581  -2.3512881  -0.1610249
H    0.9346176  -1.9877127   0.2287094
H    1.8806032  -3.1658834   0.3179751
O    1.1770852   1.3024669  -0.8154372
H    1.2177128   0.4761671  -1.2965082
H    0.3634182   1.7115384  -1.1094742
O    2.4107455  -4.1623325   1.8565237
H    2.4653957  -5.1098620   1.9792117
H    3.3074312  -3.8521200   1.9813210
O    4.8217582  -2.7616104   1.9511597
H    4.8305949  -2.2655463   1.1328116
H    5.6983278  -3.1408996   2.0112985
O    4.0683857  -0.2988925  -2.7461365
H    4.6889812  -0.3783851  -3.4702867
H    4.0197540   0.6412295  -2.5739251
O    4.1305062  -0.6019878   3.7050241
H    4.4057294  -1.4080646   3.2687402
H    4.2820171   0.0854859   3.0567374
O   -1.5825527   1.6406953  -1.5447810
H   -1.6946563   0.7797119  -1.9472628
H   -2.0963122   2.2315274  -2.0950716
O    1.1696060   1.5150509   2.1935621
H    1.9449114   1.4672711   1.6345720
H    0.4329625   1.4116278   1.5914730
O    3.8585256   1.1271393   1.5261287
H    3.9997108   0.4862211   0.8296074
H    4.3430728   1.9016931   1.2412926
O    1.3257756  -1.0116454  -2.4620170
H    1.5892814  -1.7250236  -1.8810631
H    2.1211836  -0.7899117  -2.9457645
O    0.4217904  -2.5325982   3.0783537
H   -0.1553083  -2.3982983   2.3268407
H    1.0646876  -3.1736183   2.7756527
O   -1.3978868  -1.0236729  -2.2174273
H   -1.9382030  -1.4967259  -2.8499860
H   -0.5085550  -1.0897329  -2.5646682
O    1.5946496  -0.3629934   3.8097817
H    2.5610981  -0.4849945   3.8670416
H    1.3655824   0.3830166   3.2239634
H    1.1496822  -1.1845000   3.5281498
55
   Energy =    -1036.2824571179  kJ/mol
O    2.6618135  -2.5930538  -0.1026364
H    2.8618881  -2.7137327  -1.0306763
H    1.8409653  -3.0669866   0.0294518
O    0.0559357  -3.6196655   0.0351673
H   -0.2384108  -3.2543685  -0.7989607
H   -0.2348156  -4.5311813   0.0138612
O   -0.2027829   2.2805768   3.0193477
H   -0.9884013   2.4403688   3.5419579
H   -0.5018096   1.7238308   2.3006904
O   -0.6411099   0.4514604  -1.9083293
H   -1.4529709   0.6944671  -2.3529424
H   -0.5067672  -0.4674506  -2.1394264
O    3.4192756   2.2852990  -0.3315184
H    2.7789675   2.4706098  -1.0181892
H    4.2078926   2.0197098  -0.8041671
O    5.5680356   0.7345017  -1.1337652
H    5.7143501   0.3969541  -0.2503032
H    6.4456244   0.9151921  -1.4699796
O    2.2349644   0.0205363   0.7990701
H    2.7160436   0.6862744   0.3079420
H    2.4373603  -0.8007964   0.3515214
O    5.5832359   0.0645095   1.5961159
H    6.4100906   0.0206662   2.0759495
H    5.1396163   0.8340285   1.9523370
O    4.0618447   2.2680553   2.3318757
H    4.3686884   3.0746359   2.7455495
H    3.7233320   2.5481804   1.4817049
O    1.6866605   1.9146585  -2.5508180
H    0.8585316   1.4822708  -2.3432256
H    1.4680304   2.5275299  -3.2525593
O    2.0584103   1.0834586   4.0281857
H    1.2244044   1.4932901   3.7994425
H    2.6879541   1.4619208   3.4147590
O   -0.1433901  -2.2614087  -2.4518778
H    0.7703864  -2.3576405  -2.7194655
H   -0.6463841  -2.6225911  -3.1815323
O   -0.2774034  -1.9638522   2.3770308
H   -0.5189846  -1.1662848   1.9065246
H   -0.2195522  -2.6351484   1.6974236
O   -0.4096590   0.4101918   0.9797465
H   -0.7835676   0.5000871   0.1034118
H    0.5336732   0.3445653   0.8325434
O    3.6253818  -0.1149392  -3.0875446
H    2.9931566   0.5930982  -2.9657847
H    4.3022933   0.0524708  -2.4320936
O    3.9946839  -2.2303217   2.3171888
H    3.6987896  -2.5442291   1.4629290
H    4.5289222  -1.4615911   2.1184578
O    2.5295177  -2.5158422  -2.9053450
H    2.9062446  -3.0908339  -3.5711623
H    2.9459437  -1.6676977  -3.0573038
O    1.9199657  -1.4028191   3.5933722
H    1.9710125  -0.4429191   3.7612170
H    1.0928047  -1.6386407   3.1325268
H    2.7018100  -1.7189547   3.1024920
55
   Energy =    -1036.1102238281  kJ/mol
O   -1.6795992   4.3937067  -2.9357578
H   -1.5775312   5.3374805  -3.0571022
H   -1.1362131   4.1894631  -2.1749245
O    1.9456222   1.6848975  -4.8586916
H    1.0649667   2.0287182  -5.0072996
H    2.5132289   2.2398971  -5.3931534
O    0.3403485  -0.5717492   0.8347235
H   -0.2032569   0.2119227   0.9134814
H   -0.2024532  -1.1924621   0.3489941
O    1.4125788  -2.2166343  -2.4187404
H    1.5541462  -1.8815984  -3.3039301
H    1.9690927  -1.6706773  -1.8636958
O   -2.7618289   1.0541392  -1.3197452
H   -3.2209891   0.2178322  -1.3946705
H   -3.3353823   1.6828239  -1.7575161
O   -3.4634785  -1.4418657  -1.7411994
H   -3.5751002  -1.5446119  -2.6860989
H   -2.6424887  -1.8932625  -1.5460894
O   -1.2987106   1.7969940   0.8331571
H   -2.0404868   1.5425330   0.2846419
H   -1.6883755   2.0055290   1.6819949
O   -3.5406183   1.5371493  -5.0737076
H   -3.9277272   1.8912577  -5.8740858
H   -3.8665746   2.1067390  -4.3771651
O    1.6753308  -1.0853673  -5.0883364
H    1.9349220  -0.1656210  -5.1386407
H    2.2509362  -1.5314441  -5.7092593
O   -0.6381521   2.4071730  -4.6883328
H   -1.0150892   3.1740139  -4.2573749
H   -1.3935606   1.9255107  -5.0248007
O    2.5414137  -0.2936036  -0.6195525
H    1.8443236  -0.3805964   0.0303313
H    3.3507264  -0.3383475  -0.1107676
O   -0.9805926  -0.4485490  -4.9479681
H   -0.2195454  -0.9786911  -5.1837814
H   -1.7205048  -1.0529594  -5.0033695
O   -0.1050281   3.7084247  -0.9233701
H    0.5947473   3.1501558  -1.2617508
H   -0.4997908   3.1969818  -0.2173674
O   -3.9923373   3.0522144  -2.7991131
H   -4.7657723   3.5405045  -2.5176486
H   -3.2852387   3.6970315  -2.7905270
O   -0.9097237  -2.4139907  -0.9757236
H   -0.8717909  -3.3194944  -0.6683551
H   -0.1862353  -2.3413022  -1.5979231
O    1.4695185   1.6642941  -2.1184250
H    2.0427392   1.0884675  -1.6127640
H    1.9066658   1.7548852  -2.9649159
O   -3.5990437  -1.2182780  -4.6206376
H   -3.8034625  -0.3039360  -4.8156834
H   -4.2399863  -1.7200574  -5.1238883
O   -0.6407761   0.2813203  -2.5184654
H   -1.4415609   0.6814384  -2.1300908
H   -0.7759304   0.0591357  -3.4589722
H    0.1373712   0.8577895  -2.3986502
55
   Energy =    -1035.5465513983  kJ/mol
O    1.0764043  -2.4782521  -0.4097978
H    0.9397822  -3.4215741  -0.3241867
H    0.6406426  -2.1023305   0.3548236
O    1.2083423   0.8849901   3.1665429
H    1.4747719   0.7877059   4.0805463
H    0.6703163   1.6763662   3.1563833
O    3.2403779   2.4800922  -2.5125831
H    2.3693429   2.3400844  -2.8834564
H    3.6907530   1.6447365  -2.6358483
O    3.3567241   3.4267466  -0.0453649
H    3.3836939   3.1812911  -0.9699597
H    4.1064734   4.0102086   0.0699580
O    4.3140528  -0.1032208  -2.8884569
H    5.2125115  -0.3114506  -3.1439243
H    4.1698666  -0.6059137  -2.0869823
O    0.6045985   2.4104949  -3.6451133
H    0.2646065   3.1778048  -3.1852305
H   -0.1454560   1.8201245  -3.7139045
O    1.9959557  -0.2925104  -4.3565777
H    2.8967031  -0.3039979  -4.0335089
H    1.8670860   0.6002576  -4.6762793
O   -2.8191017   2.3263469  -1.5245784
H   -2.6009463   1.6843673  -2.1999462
H   -3.7589944   2.4736821  -1.6282382
O   -0.4073780   3.0220126   2.5382928
H   -0.7961686   3.6252607   3.1713684
H    0.0568453   3.5877397   1.9216074
O   -0.1762894  -1.1053212   1.5855905
H    0.3027677  -0.5912123   2.2352423
H   -0.9264668  -0.5586482   1.3527090
O    0.7748015   4.3590750   0.6022079
H    1.6700306   4.1253876   0.3576548
H    0.2879407   4.3385087  -0.2214395
O   -1.5277798   1.3210169   0.7377316
H   -2.1769247   1.6942378   0.1417716
H   -1.3964497   1.9963838   1.4029257
O    3.6959600  -1.2845379  -0.5599567
H    3.5290223  -0.5720392   0.0567512
H    2.9100875  -1.8289020  -0.5161003
O    0.3560484  -0.6684708  -2.3217710
H    1.0020892  -0.6196564  -3.0261144
H    0.5734612  -1.4734731  -1.8521390
O   -0.7586888   4.2475048  -1.8404285
H   -1.0417624   5.1138445  -2.1322778
H   -1.5701159   3.7487945  -1.7470192
O    2.6845976   0.9744112   0.8543232
H    2.3873788   0.9728434   1.7639988
H    3.1149769   1.8220253   0.7439821
O   -1.7391760   0.6271026  -3.4029046
H   -1.2157674  -0.0977499  -3.0616078
H   -2.2024889   0.2559089  -4.1535094
O    0.6289078   1.2017957  -0.6349347
H    1.4126417   1.0781357  -0.0669074
H    0.5652470   0.4991832  -1.3090775
H   -0.1880177   1.2590747  -0.1043338
55
   Energy =    -1034.8020061661  kJ/mol
O   -2.6378798  -3.4852466  -1.9318533
H   -2.0917596  -3.8733444  -1.2484911
H   -3.2475594  -2.9190225  -1.4590612
O   -1.4965904   0.3989354  -4.5605533
H   -0.8345501   1.0880852  -4.5093032
H   -1.8218285   0.4450313  -5.4594118
O   -2.4279453   2.1975301   1.2311516
H   -1.4722343   2.2471951   1.2301190
H   -2.6204218   1.2822123   1.4336298
O   -0.4043254   3.5220054  -1.7632846
H   -0.0314890   3.2027115  -0.9417643
H   -1.3498897   3.5162778  -1.6158851
O   -0.5616513  -1.4914717   0.8964131
H   -1.4231349  -1.3798835   1.2979667
H   -0.5328549  -2.4137686   0.6426604
O    1.6931717   0.2332490   1.2776545
H    1.0394989  -0.4385024   1.4708204
H    2.2628826  -0.1679408   0.6216610
O   -3.0791932  -0.6227011   1.6059220
H   -3.6503807  -0.8859899   0.8846210
H   -3.5868595  -0.8110103   2.3950138
O    1.4755362  -3.1672655  -1.9193069
H    1.8968369  -3.7564095  -2.5448198
H    0.8305832  -2.6874119  -2.4385634
O    0.4310275   2.2984388  -3.9547873
H    0.1257882   2.8186162  -3.2117559
H    0.8064571   2.9393203  -4.5582564
O   -0.6563323  -1.9099140  -2.8873922
H   -1.4495186  -2.4376935  -2.7970848
H   -0.8092778  -1.3786511  -3.6685571
O   -3.1500012   3.0318065  -1.1651958
H   -3.8621462   3.6708348  -1.1837350
H   -3.0385955   2.8235370  -0.2377996
O    1.4139935   0.1201778  -2.6667199
H    2.2501743   0.0824897  -2.2027883
H    1.4322877   0.9593125  -3.1264692
O   -4.2370033  -1.3360774  -0.7995394
H   -3.9137453  -0.6617866  -1.3967726
H   -5.1755793  -1.3861362  -0.9795963
O   -0.4157756  -4.0515622  -0.1066197
H   -0.1971849  -4.8174857   0.4238805
H    0.3207702  -3.9599943  -0.7107446
O    0.3376657   2.5642121   0.8327774
H    0.7613719   3.1871682   1.4229046
H    0.8545082   1.7633040   0.9180487
O   -2.8105109   0.5649454  -2.1603996
H   -2.5790419   0.5535883  -3.0889170
H   -3.0586532   1.4726257  -1.9860631
O    3.0862591  -1.0967249  -0.8768796
H    2.6693739  -1.9032592  -1.1794691
H    4.0085379  -1.3287912  -0.7701165
O   -0.5284909   0.2328907  -1.0003920
H   -0.5413523  -0.4970104  -0.3528855
H    0.1955029   0.1220926  -1.6451728
H   -1.3907262   0.3250711  -1.4478724
55
   Energy =    -1033.9844037384  kJ/mol
O    0.6191055   1.7061324   1.5108008
H   -0.1070985   2.1931676   1.8997425
H    0.6298380   1.9823469   0.5945903
O   -0.9748727  -0.6604767  -4.1294336
H   -1.2058627  -1.2319458  -4.8614978
H   -1.3005759   0.2019695  -4.3862510
O   -1.7809515   1.6729688  -1.6284204
H   -1.9545017   0.7637265  -1.3855007
H   -1.7607738   1.6660419  -2.5851838
O   -2.5178478   4.5503931  -3.7019178
H   -3.2616411   5.0376460  -4.0557646
H   -2.5615982   4.6982542  -2.7574209
O    0.8185299   2.2664049  -1.0875918
H   -0.0690540   2.0312260  -1.3572897
H    0.8483498   3.2197505  -1.1656572
O   -1.5248791  -1.1175984  -1.4040876
H   -1.3754841  -1.1886643  -2.3466808
H   -2.1213779  -1.8377958  -1.2007254
O    1.3163558   5.3000076   1.5844010
H    1.6501503   6.0987722   1.9923320
H    1.9913461   4.6433797   1.7549266
O    3.8212871   2.1802779  -0.8156219
H    3.4709939   2.8418271  -1.4118590
H    3.5748641   2.4884838   0.0562359
O    0.7604548   5.0842394  -1.1759180
H    0.9406934   5.2998419  -0.2611061
H   -0.1931948   5.0202307  -1.2239447
O   -1.9398876   4.3262368  -0.8915851
H   -2.0057808   3.3755528  -0.9793871
H   -2.0089934   4.4856417   0.0495130
O    2.9097722   3.0569319   1.7902474
H    3.5270697   2.8659680   2.4961708
H    2.1859749   2.4473487   1.9329960
O   -1.3546758   2.0678581  -4.2890292
H   -1.9047182   2.8500523  -4.3274581
H   -0.4605175   2.3990753  -4.3704374
O    0.8342382  -0.8226458   0.2412275
H    0.6120726  -0.1218413   0.8538994
H    0.0294605  -0.9718965  -0.2546639
O    1.3997725   2.5672971  -4.5409334
H    1.8617142   3.1388324  -3.9279012
H    1.7009502   2.8485566  -5.4046673
O    1.8279998  -0.0959365  -3.7899329
H    1.7774318   0.8121267  -4.0877839
H    0.9352460  -0.4284095  -3.8810569
O    2.7724326   4.1462810  -2.7109315
H    2.1189578   4.6910316  -2.2726750
H    3.4269211   4.7670303  -3.0305664
O   -1.1555034   3.9943046   1.9227155
H   -0.3865259   4.5596750   1.9925814
H   -1.6687899   4.1894440   2.7064941
O    2.6833642  -0.0701749  -1.3819326
H    1.9823056  -0.3278125  -0.7539793
H    2.3583441  -0.0852808  -2.3018888
H    3.0614216   0.7999920  -1.1537492
55
   Energy =    -1033.8211827413  kJ/mol
O   -2.4822518   2.9306298   0.1738599
H   -2.8556303   3.3673632  -0.5914530
H   -1.5822725   2.7280443  -0.0807921
O    0.8055294   0.1534506  -1.7390305
H    1.6942438   0.4116389  -1.9827039
H    0.3235191   0.1430238  -2.5657158
O   -1.3822459   0.2842382  -3.4830701
H   -1.6509325  -0.0906705  -4.3215820
H   -1.8540234  -0.2299338  -2.8281621
O    2.0886584   3.7212243  -3.0447918
H    1.2109680   3.4546450  -3.3176402
H    2.4717650   4.1204377  -3.8256307
O    0.0615322   2.2942783  -0.1216591
H    0.5806994   3.0657088  -0.3479589
H    0.2960832   1.6444916  -0.7839388
O   -1.6220372  -1.1939269  -1.0289289
H   -1.8269498  -2.1258815  -0.9559722
H   -0.6658441  -1.1592313  -1.0474279
O   -0.8513828   6.2413678  -0.2637997
H   -1.1644048   5.9218208   0.5822252
H   -0.8648353   7.1946107  -0.1801442
O    0.3020841   3.1056676   3.0576343
H   -0.3564189   3.7092783   2.7142988
H    1.1144696   3.3642159   2.6228542
O    1.4695604   4.6633871  -0.5554340
H    0.8021507   5.3489108  -0.5771793
H    1.7728560   4.5950025  -1.4605233
O   -0.4917199   3.0597453  -3.5184538
H   -1.1217600   3.6135336  -3.0577811
H   -0.8644654   2.1797199  -3.4687810
O   -1.7077577   4.7982614   1.9153777
H   -2.1861118   4.1419109   1.4091834
H   -2.3358415   5.0999172   2.5714003
O    3.2044423   1.2627484  -2.0719145
H    3.5339160   1.4231381  -1.1878481
H    3.0010496   2.1331648  -2.4137595
O   -2.4844011   0.3587630   1.2549894
H   -2.3077635  -0.2038793   0.5012759
H   -2.7504294   1.1949601   0.8730802
O    3.7261460   1.4301264   0.7486961
H    4.5964770   1.2361025   1.0961581
H    3.4907136   2.2684671   1.1456945
O    1.6138107  -0.3914528   1.0079516
H    1.3283064  -0.3481559   0.0955570
H    2.3909960   0.1658755   1.0428721
O    2.7087995   3.8393574   1.6912256
H    2.4146436   4.2908719   0.9003665
H    3.2557074   4.4807802   2.1443479
O   -2.3567393   4.6828507  -2.0635632
H   -1.9153889   5.3663017  -1.5596230
H   -2.9747009   5.1563348  -2.6201489
O   -0.2263220   0.6727283   2.4390759
H    0.4838819   0.2731222   1.9023163
H   -0.0390829   1.6105262   2.6331437
H   -1.0967873   0.5661953   2.0111431
55
   Energy =    -1033.8159853618  kJ/mol
O   -0.9190511  -2.1595332  -3.3555945
H   -1.4785959  -2.8910570  -3.0955298
H   -0.0321457  -2.5187377  -3.3406893
O    1.5901383  -3.2817000  -3.1975676
H    1.4752359  -4.0281727  -2.6098369
H    2.0523843  -3.6412055  -3.9544927
O    3.4531412   3.2493228  -0.8677305
H    4.3836549   3.4614668  -0.9383736
H    3.4354450   2.3708440  -0.4885033
O    2.6134139  -1.1536548   2.0593640
H    3.3137605  -1.3908751   2.6668938
H    2.5962896  -1.8676445   1.4223579
O   -0.0358199   1.2310673  -0.0498431
H   -0.2221555   2.1521562  -0.2307447
H   -0.5326340   0.7511804  -0.7122143
O   -1.7481123  -0.2690287  -1.5934508
H   -1.3580193  -0.9289062  -2.1663736
H   -2.2001136  -0.7745497  -0.9181771
O    1.5808191  -2.4091183  -0.1354452
H    0.7960297  -1.9983350   0.2267897
H    1.3186422  -3.3121625  -0.3132814
O   -2.3554138   1.7940593  -3.2058082
H   -2.4610022   1.0690289  -2.5901515
H   -3.2437857   1.9852827  -3.5059419
O   -0.7374825   3.4700951  -1.6571945
H   -1.0244082   4.3713955  -1.5116530
H   -1.4081786   3.0937900  -2.2267667
O   -0.2454159  -0.9795492   1.5629294
H   -0.2167223  -0.0635945   1.2871487
H    0.4642172  -1.0606970   2.1998651
O    1.7595220   3.1931325  -3.0117652
H    0.9322856   3.3579113  -2.5596821
H    2.4250123   3.2636908  -2.3276633
O    0.6650687  -4.9056285  -1.1547775
H    0.8300393  -5.7960561  -0.8453028
H   -0.2881738  -4.8448984  -1.2138697
O    2.7892722  -0.7764530  -2.4211925
H    2.3623825  -1.6292652  -2.3416449
H    2.7699177  -0.4148840  -1.5353345
O    2.6765760   0.7113384  -0.1000318
H    2.8500232   0.2289738   0.7081091
H    1.7424110   0.9155974  -0.0617522
O   -2.4587791  -2.1076668   0.4526168
H   -3.2398622  -2.1112168   1.0055614
H   -1.7505210  -1.8435370   1.0395215
O   -0.5675576   0.2459309  -4.8397400
H   -0.8389550  -0.6231432  -4.5449436
H   -1.2112251   0.8412602  -4.4561694
O   -1.9801027  -4.1249822  -1.4520462
H   -2.1907848  -3.5358178  -0.7279263
H   -2.7179711  -4.7332944  -1.4888912
O    1.7977618   0.8937815  -4.0306069
H    0.9077653   0.6361726  -4.3367596
H    1.7937775   1.7890014  -3.6423400
H    2.1614113   0.2381058  -3.4060798
55
   Energy =    -1033.4538147152  kJ/mol
O    0.4425786   4.3615012   1.8394518
H    0.7297061   5.2688186   1.7385345
H    0.2105300   4.0833355   0.9536593
O    0.9139463   2.4515757  -2.6215037
H    0.5816948   1.6696176  -3.0619600
H    1.3299832   2.9603044  -3.3171758
O    2.2783504  -1.8899166   1.5425234
H    1.9729013  -1.2721088   2.2065005
H    1.4779889  -2.2789353   1.1904763
O    1.4535464  -1.7785740  -2.3210812
H    1.0215634  -2.3221558  -1.6624760
H    2.2600099  -1.4844753  -1.8980283
O   -1.0673405   0.6914480   2.7232574
H   -1.3054996   1.6046188   2.8821618
H   -0.2730744   0.5572295   3.2399564
O   -2.3061970  -2.6957675  -0.4257700
H   -2.9650033  -2.7385646   0.2670460
H   -2.4090418  -1.8214179  -0.8009858
O    1.5212923   0.1401802   3.4697856
H    1.9584772   0.9384205   3.1739258
H    1.9142828  -0.0468106   4.3221025
O   -3.1766493   3.8248285   0.5040859
H   -2.9064565   3.6912610   1.4123848
H   -3.6543033   4.6540281   0.5153074
O   -0.1086196   0.0388319  -3.3924165
H    0.4849116  -0.6311498  -3.0537479
H   -0.2757707  -0.2239417  -4.2973263
O   -0.5728744   3.1743881  -0.3534047
H   -0.2512728   3.1311108  -1.2537106
H   -1.4726311   3.4900487  -0.4349368
O    3.4677130  -0.8402081  -0.5702221
H    3.2001409  -1.2712733   0.2412207
H    4.4197169  -0.9358395  -0.5900806
O   -1.9825006  -0.0767728  -1.3895542
H   -2.6435516   0.6148578  -1.4121372
H   -1.5235764   0.0025641  -2.2255837
O    2.4623128   2.3564871   2.2976026
H    1.8666943   3.1035883   2.3517296
H    2.4691058   2.1217690   1.3698567
O   -1.8528751   3.4147226   2.9424280
H   -2.1311093   3.7244389   3.8041198
H   -1.0532908   3.9068815   2.7572362
O    0.3694175  -3.1723794  -0.1272639
H    0.4885302  -4.1216342  -0.1513208
H   -0.5796752  -3.0496088  -0.1259848
O    1.9489182   1.3509313  -0.2886313
H    1.8010615   1.8093032  -1.1156046
H    2.5878157   0.6711256  -0.5019982
O   -3.8440647   1.8925910  -1.3887970
H   -3.7961322   2.4868908  -0.6402241
H   -4.7696317   1.6569444  -1.4491930
O   -0.2052165   0.1299360   0.4239223
H    0.5710545   0.6559395   0.1539051
H   -0.5557676   0.4308220   1.2834379
H   -0.8970002   0.1399465  -0.2642061
55
   Energy =    -1033.2151237757  kJ/mol
O    0.5658849  -0.5132543   0.2857859
H    0.4281638   0.4335169   0.2632330
H    0.6513036  -0.7652566  -0.6334799
O   -2.0876778  -3.4326604  -4.1085825
H   -1.9543791  -2.6671215  -4.6671816
H   -2.5510084  -4.0581547  -4.6652987
O   -1.8997847  -0.0915850  -2.7674080
H   -2.1672448  -0.2712475  -3.6685394
H   -2.4687771  -0.6454869  -2.2332811
O    0.7424066   0.2335083  -5.4329075
H    0.7419593   0.8366212  -4.6898692
H    1.0752225   0.7537162  -6.1639810
O    0.3480979  -1.6299384  -2.1285135
H   -0.4048509  -1.1670273  -2.4954366
H    0.9351833  -1.7610220  -2.8728247
O   -2.9373362  -2.4617941  -1.5999697
H   -3.8145075  -2.7358343  -1.3329044
H   -2.7741177  -2.9389663  -2.4133070
O    3.5316152   1.5528529   0.1638982
H    4.3115020   2.0274394   0.4509444
H    3.5451018   0.7407444   0.6700099
O    3.2862665  -3.1735181  -0.5586183
H    3.2848479  -2.4695807   0.0897037
H    3.6279056  -2.7661581  -1.3543519
O    3.2191451   0.6354349  -2.5073853
H    2.2670251   0.6683582  -2.5981308
H    3.3903841   1.0027296  -1.6404234
O    0.4547395   1.4060683  -2.9462820
H   -0.3726953   1.0121474  -2.6705479
H    0.6105023   2.1056786  -2.3121411
O    3.0262585  -0.9415332   1.2164451
H    2.0866396  -0.8360314   1.0686713
H    3.0993933  -1.1684563   2.1432722
O   -1.7839682  -0.9562802  -5.4297378
H   -0.9224675  -0.5689078  -5.5833946
H   -2.2979869  -0.7109435  -6.1987930
O   -0.8941916  -2.9943012   0.3512382
H   -1.6021264  -2.8636139  -0.2793174
H   -0.5784958  -2.1116509   0.5438930
O    1.8652308  -2.2016239  -4.3746425
H    1.7095566  -1.4417816  -4.9352282
H    2.7780340  -2.1146555  -4.1006385
O    0.4962667  -4.5006950  -3.4328551
H    1.0555321  -3.8843620  -3.9053031
H   -0.3948526  -4.1988821  -3.6079741
O    4.1381083  -1.8409050  -2.8889892
H    3.9645863  -0.9138937  -2.7265349
H    5.0649648  -1.8737487  -3.1250177
O    0.8697123   2.3009550  -0.2170720
H    0.5117268   3.0419518   0.2714169
H    1.7948449   2.2773198   0.0266948
O    0.9834263  -4.2361677  -0.9187303
H    0.2799647  -3.7407743  -0.4583903
H    0.7880681  -4.3275633  -1.8703960
H    1.8576685  -3.8276132  -0.7739220
55
   Energy =    -1032.6410845519  kJ/mol
O    0.5018397   0.2127290   1.0056250
H    1.1811922   0.8484034   1.2297891
H    0.3063808   0.3851167   0.0847941
O   -5.1336780   1.1168122  -0.3075867
H   -5.9026248   1.4666580  -0.7572309
H   -5.4544917   0.8698325   0.5595528
O   -3.2554904  -0.7060908   4.9845044
H   -2.3105099  -0.8318836   4.9006036
H   -3.3918904   0.2217636   4.7938936
O   -4.8067804  -1.9140036   3.2148943
H   -4.2988336  -1.6291849   3.9743149
H   -5.3302580  -2.6472438   3.5376654
O    0.6314868   1.4637811   4.5917638
H    0.9293831   1.6596227   5.4798827
H    0.3301764   0.5564505   4.6343617
O   -1.5428503   3.1898004   3.7598023
H   -0.8418853   2.6317532   4.0960799
H   -1.1911559   3.5535367   2.9474857
O   -0.4024932  -1.0715786   4.6741404
H   -0.0787029  -1.6649371   5.3515890
H   -0.2698007  -1.5477628   3.8546939
O   -1.0258900   3.4722201  -0.8990708
H   -0.4583624   3.7987096  -0.2010964
H   -1.0473917   4.1807608  -1.5420008
O   -3.2581938  -0.6790903  -1.1404119
H   -4.0069006  -0.0953560  -1.0198155
H   -3.4719479  -1.1846620  -1.9243492
O   -0.6491414   0.6633952  -1.3560835
H   -1.5197351   0.2660086  -1.3574300
H   -0.8148680   1.6044727  -1.4086118
O   -5.6339914   0.5996777   2.2161489
H   -5.0965118   1.1462181   2.7890892
H   -5.5304987  -0.2861245   2.5632726
O   -3.0083271   2.4827324   0.7900064
H   -2.4566356   2.9027685   0.1304177
H   -3.7722956   2.1746018   0.3029141
O   -0.1176929  -2.2884858   2.3088345
H   -0.9808219  -2.4205527   1.9171485
H    0.3220283  -1.6759196   1.7195476
O    2.0096359   2.1412776   2.3343880
H    2.9636926   2.1765264   2.4006044
H    1.7180219   1.8796916   3.2075348
O   -3.9221929   1.8792444   4.0999526
H   -3.1483659   2.3804952   3.8434556
H   -4.3789461   2.4447793   4.7223657
O   -2.8325069  -1.7043626   1.3909110
H   -3.1488821  -1.5858803   0.4955228
H   -3.6141083  -1.9339421   1.8931496
O    0.2021346   4.0795194   1.5097713
H    0.4642285   4.9761026   1.7178497
H    0.9542031   3.5447373   1.7632518
O   -1.8270642   0.5612842   1.9513804
H   -2.2888917  -0.2887996   1.8238721
H   -0.8916177   0.5006810   1.6803587
H   -2.2847119   1.2866627   1.4860093
55
   Energy =    -1032.3731007139  kJ/mol
O   -3.7605061   2.7963290   1.5257448
H   -2.8827099   3.1040760   1.7507270
H   -3.7484444   2.7126860   0.5724822
O   -0.5250574   1.0449740   3.5360794
H   -0.7206978   1.9542386   3.3106600
H   -0.1550307   0.6735713   2.7354600
O   -0.9705403  -1.9510471   1.5762516
H   -1.4789035  -2.2443423   0.8203442
H   -0.0660931  -2.1761530   1.3591021
O    1.6240819  -2.0653007   0.4232863
H    1.3081931  -2.3159186  -0.4446171
H    2.3670815  -2.6463216   0.5852045
O   -2.5884717  -2.8885838  -0.5794054
H   -3.0190308  -2.1582247  -1.0233037
H   -1.8779666  -3.1420400  -1.1682973
O   -3.7631024  -0.3477520  -0.9055318
H   -3.9709427   0.5252987  -1.2378512
H   -4.3468588  -0.4645181  -0.1562352
O    0.6778786   3.1539711   0.2547090
H    1.5166463   3.6113843   0.1990916
H    0.9084807   2.2595615   0.5051195
O   -5.4400923  -1.1229916   1.2092584
H   -5.1620896  -2.0208935   1.3890856
H   -6.3777826  -1.1932170   1.0313352
O   -4.2058723  -3.5675582   1.5895093
H   -3.6341378  -3.6130583   0.8234148
H   -4.6395422  -4.4202407   1.6162338
O   -0.0121421  -2.3967087  -1.8279989
H    0.2801408  -2.5220389  -2.7306141
H   -0.3235805  -1.4922332  -1.8000422
O   -2.4200472  -2.6521682   3.7472044
H   -1.7728008  -2.5757510   3.0464307
H   -3.1906577  -3.0280956   3.3221288
O   -0.9539406   2.6721911  -1.9399375
H   -0.5863090   3.0110915  -2.7559306
H   -0.3632405   2.9934638  -1.2589761
O   -1.1229921   3.5773862   2.3631486
H   -1.0748226   4.4108349   2.8310099
H   -0.4599875   3.6488839   1.6767345
O    0.6803390   0.5971244   1.0083151
H    1.3584162  -0.0779578   0.9902429
H   -0.0061668   0.2631585   0.4312295
O   -1.0379258  -0.0005107  -1.0522523
H   -1.0213337   0.8285772  -1.5299439
H   -1.9593378  -0.1301260  -0.8285312
O   -4.6615282   0.7878355   3.1578893
H   -4.3832714   1.5037267   2.5869916
H   -5.0040690   0.1235695   2.5601705
O   -3.6954197   2.4723720  -1.3659676
H   -2.8183118   2.7269277  -1.6518597
H   -4.2806909   3.0808214  -1.8166318
O   -2.6328871  -0.1704114   4.3085231
H   -2.5700414  -1.1314484   4.1515398
H   -1.8234341   0.2900861   4.0171239
H   -3.4271609   0.2067371   3.8853519
55
   Energy =    -1031.4652868428  kJ/mol
O   -0.2015337  -3.0706237   0.9035043
H   -0.2588446  -2.8577364  -0.0277560
H   -0.9150383  -3.6908258   1.0522048
O    0.0284403   0.3616628  -2.6937981
H    0.7612624   0.6440555  -3.2406776
H   -0.7463629   0.7175514  -3.1283951
O    4.1959118   1.5434259   1.7609756
H    4.7366232   1.0941099   1.1116701
H    3.7784319   0.8381104   2.2550322
O    3.8820930   2.1844507  -2.0554509
H    3.4349124   2.6041354  -1.3207771
H    4.5079765   1.5874144  -1.6459772
O    5.0946672  -2.3108258   2.4734122
H    4.1994002  -1.9942269   2.5922126
H    5.6101436  -1.8178848   3.1114910
O    5.8137550  -2.3533666  -0.0945692
H    6.7405067  -2.5862967  -0.1467809
H    5.6283714  -2.3154342   0.8435381
O    2.9716198  -0.5688822   3.1750789
H    2.0731505  -0.6897790   2.8685041
H    2.8832848  -0.3832301   4.1097347
O    4.1021616  -4.4495244  -0.7294619
H    4.5206419  -5.2851091  -0.5232489
H    4.7983232  -3.8008548  -0.6272952
O    2.4337708   0.9175806  -3.8497902
H    2.6010854   1.2588665  -4.7280732
H    2.9276136   1.4964176  -3.2693436
O    0.4497265  -2.2335536  -1.5692465
H    0.9427874  -2.8100041  -2.1527248
H    0.1963101  -1.4936849  -2.1208131
O    2.5177703   2.9524312   0.2880827
H    3.1072190   2.5783654   0.9426638
H    2.3301539   3.8339266   0.6099789
O    3.6125817  -1.3074773  -2.6885072
H    3.2371930  -2.1340506  -2.9913457
H    3.2331137  -0.6456532  -3.2662996
O    0.4257023  -0.6583836   2.2773462
H    0.0551685  -1.4784731   1.9517559
H    0.3529103  -0.0527416   1.5399519
O    2.5510043  -2.9752153   1.0868530
H    1.6168842  -3.1788446   1.1293506
H    2.9340205  -3.7058492   0.6017509
O    5.6548785   0.5149294  -0.4999627
H    6.5736441   0.7722383  -0.5742139
H    5.6682545  -0.4405108  -0.5529377
O    0.9432016   0.7911841  -0.1144083
H    1.3173115   1.6669002  -0.0194644
H    0.4902236   0.8138543  -0.9571112
O    2.4606592  -3.8262969  -2.8905759
H    3.0279555  -4.2329975  -2.2358846
H    2.4420350  -4.4523990  -3.6141093
O    2.8865442  -0.8596390  -0.2890630
H    3.1250658  -1.0476428  -1.2163966
H    2.1301946  -0.2454680  -0.2350723
H    2.7112599  -1.6822551   0.2056731
55
   Energy =    -1030.7832918632  kJ/mol
O    0.9267369  -2.2238026   4.7787130
H    1.4342814  -2.1400907   5.5857088
H    1.2203488  -1.4939288   4.2338024
O    2.2526104  -0.3997754   0.3978530
H    3.1556256  -0.1513645   0.2011125
H    1.7472567  -0.0782053  -0.3485126
O   -1.9227747  -4.8469115  -0.6302324
H   -2.1153131  -4.7508684   0.3022675
H   -2.4533463  -4.1734238  -1.0553902
O    0.5197140  -4.2492140  -1.4200877
H    0.9948193  -4.9860708  -1.8037127
H   -0.3233236  -4.6180297  -1.1571927
O   -4.2330524  -2.3673475   2.2455283
H   -3.5977415  -3.0728319   2.3660401
H   -5.0851798  -2.7965567   2.3197550
O   -4.0659274  -1.0128104  -0.2848176
H   -4.1306401  -1.4929544   0.5404855
H   -3.3835886  -0.3599614  -0.1297265
O   -2.4732849  -4.5935490   2.1996025
H   -1.6259846  -4.4868702   2.6315204
H   -2.7948760  -5.4404873   2.5080275
O   -1.4736723   1.5228746   2.8373717
H   -1.5646959   2.4387784   3.0994522
H   -2.2457573   1.0909996   3.2023649
O    0.3794260   0.2972728  -1.4715077
H    0.5052027   0.9595529  -2.1507842
H    0.1233574  -0.4911961  -1.9496258
O    0.9038851  -0.2512354   2.8925817
H    1.4209808  -0.0657872   2.1089541
H    0.2944333   0.4837616   2.9573820
O   -0.4058661  -1.8860806  -2.6644118
H   -1.3395241  -2.0676811  -2.5587936
H    0.0281998  -2.6935179  -2.3896699
O   -1.6123724   0.3210206   0.3829026
H   -0.9501531   0.5126731  -0.2808640
H   -1.4875933   0.9971767   1.0485559
O    0.1533922  -4.4618096   3.0801161
H    0.7231682  -4.2057013   2.3551230
H    0.4500776  -3.9295403   3.8180310
O   -1.6638735  -2.0813369   3.9507344
H   -0.8527509  -2.0656451   4.4583613
H   -2.1651302  -1.3339122   4.2762330
O   -3.0287680  -2.7081898  -2.0863598
H   -3.4880573  -2.0916310  -1.5164827
H   -3.6405137  -2.8734651  -2.8035086
O    1.1290226  -2.9254539   0.8343076
H    1.0743953  -3.3857775  -0.0029314
H    1.7174511  -2.1898067   0.6657062
O   -3.5847157  -0.1073730   3.7955887
H   -3.9786719  -0.7945573   3.2585341
H   -4.2903146   0.1778423   4.3757902
O   -1.1383849  -1.9539675   1.4490680
H   -1.2775475  -1.0701130   1.0596831
H   -0.2607150  -2.3103660   1.2148430
H   -1.2687815  -1.9399061   2.4160140
55
   Energy =    -1030.5093284704  kJ/mol
O   -2.9530971  -1.3420344  -1.4297599
H   -3.4868833  -0.6047032  -1.1343513
H   -3.5234514  -2.1045655  -1.3343992
O   -1.6177301   2.1068850   0.2147539
H   -0.9863224   1.7282865   0.8261774
H   -1.5481834   3.0514024   0.3522368
O    3.0033588   1.3753899  -2.0806176
H    2.6289748   0.5274705  -2.3187784
H    2.5967640   1.9956109  -2.6854795
O    2.4127668   2.2436646   0.3400446
H    2.6840679   1.8528805  -0.4903378
H    3.2329826   2.4360346   0.7940170
O    1.7393726  -1.1350012  -2.6372868
H    1.0705695  -1.1748316  -1.9539367
H    2.2881141  -1.9033229  -2.4810313
O   -0.0902233   2.2000643  -5.2711552
H   -1.0334211   2.2945794  -5.4026697
H    0.0624642   1.2557294  -5.2988943
O    0.2798775  -0.6787606  -4.8980906
H    0.4326293  -1.3017483  -5.6083049
H    0.9229812  -0.9144490  -4.2297196
O   -4.3832714   2.8615107  -3.0813839
H   -5.2582508   3.2387375  -3.1706152
H   -4.2013372   2.4725002  -3.9366160
O   -1.3506323   4.8064674  -0.2718134
H   -0.4059559   4.8530872  -0.4176360
H   -1.5524517   5.5863937   0.2447476
O   -4.0383160   1.0100994  -0.8214820
H   -4.2167167   1.5983636  -1.5549462
H   -3.3719919   1.4643313  -0.3061793
O    1.1831015   4.4977181  -0.9373408
H    1.6298250   3.8166879  -0.4348597
H    1.2935465   4.2335713  -1.8505108
O   -1.9203840   4.1914398  -2.9789480
H   -2.8476388   3.9667518  -3.0535469
H   -1.8555571   4.6719187  -2.1538488
O   -0.2340656  -0.8031210  -0.8467177
H   -0.0521289  -0.4912490   0.0395589
H   -1.1250591  -1.1493818  -0.8010512
O   -1.9760322  -0.0129290  -3.5744756
H   -1.2489182  -0.4806796  -3.9847998
H   -2.3449594  -0.6404791  -2.9532471
O    1.6959739   3.4085461  -3.5400267
H    2.2334195   3.9617016  -4.1066152
H    0.9994742   3.0851734  -4.1111392
O    0.4301629   0.7449635   1.4284631
H    1.2203201   1.2160011   1.1645949
H    0.5873206   0.5053586   2.3415579
O   -3.1490166   1.7205105  -5.2582210
H   -3.5580627   1.4738361  -6.0874884
H   -2.9244127   0.8874012  -4.8442969
O   -0.9194331   1.9796402  -2.2576537
H   -1.3385608   1.2309568  -2.7224017
H   -1.2204782   2.8345871  -2.6190723
H   -1.0705921   1.9287410  -1.2949773
55
   Energy =    -1029.8870192584  kJ/mol
O   -0.9232076  -3.2297165   0.6089077
H   -0.6557991  -3.4433024  -0.2848064
H   -1.7277595  -3.7298437   0.7446295
O   -3.4580633  -4.3233119   0.8317197
H   -3.6987125  -5.1713272   1.2042907
H   -3.6987708  -4.3901071  -0.0921036
O   -3.0048602   2.5669318   2.2938695
H   -3.3552299   3.4272270   2.5240532
H   -2.3517478   2.7468752   1.6179140
O   -4.7429054   1.1527413  -1.5664123
H   -4.8093540   0.2555875  -1.8928338
H   -5.5680794   1.5634540  -1.8238110
O   -1.0355644   2.3187670   0.4039259
H   -0.9853998   1.3630820   0.4049222
H   -1.2888460   2.5448070  -0.4908398
O   -1.4021375  -0.5270798   0.4423991
H   -2.3076890  -0.3484513   0.6952225
H   -1.2923075  -1.4660735   0.5909904
O   -4.1332365  -1.3912586  -1.7870842
H   -4.3591043  -2.3055048  -1.9573456
H   -3.2244231  -1.3108310  -2.0759456
O    1.2090108  -0.3548836   1.7090099
H    0.3375126  -0.2285097   1.3343475
H    1.4328824   0.4949724   2.0877940
O    0.7558332   2.3415172   2.5563356
H    0.3784970   2.6902812   1.7489743
H    1.3196238   3.0435812   2.8805231
O   -2.1403618   2.0476822  -2.1990482
H   -2.1331456   2.7048594  -2.8946898
H   -3.0677493   1.8592047  -2.0566400
O   -1.3648502   1.0818322   4.0548114
H   -0.5403071   1.4114349   3.6979612
H   -2.0405094   1.5904095   3.6068326
O   -3.6209069  -4.2366472  -1.9497141
H   -2.7049530  -4.1228047  -2.2025373
H   -3.9464981  -4.9239914  -2.5305750
O   -3.7984321  -2.0336515   2.5308164
H   -4.0839124  -1.2980400   1.9893112
H   -3.7904744  -2.7818870   1.9342164
O   -3.9341456   0.2818234   1.0387903
H   -4.3682648   0.4972028   0.2135610
H   -3.8727552   1.1166499   1.5026300
O   -1.4595161  -0.7995246  -2.2724014
H   -1.4377809   0.0354259  -2.7395594
H   -1.3402369  -0.5631013  -1.3527668
O    0.3466954  -2.5892016   3.0347468
H    0.0937782  -3.0538180   2.2372409
H    0.8826192  -1.8584935   2.7270088
O   -0.9406033  -3.4800915  -2.2527638
H   -0.9411206  -2.5526530  -2.4887907
H   -0.2785783  -3.8721394  -2.8218618
O   -1.7165736  -1.4563651   3.9311883
H   -1.5811348  -0.4907400   3.9687395
H   -2.4985166  -1.6840416   3.3936809
H   -0.9180528  -1.9140127   3.6069834
55
   Energy =    -1029.8380647884  kJ/mol
O   -0.9326680  -0.5697962  -1.4848860
H   -1.6419182   0.0493511  -1.6565602
H   -1.2139351  -1.3803922  -1.9087659
O   -3.7859201   5.1174328   0.2067803
H   -3.2577796   5.2836946   0.9873417
H   -4.3084412   5.9116417   0.0969846
O    0.7243747   2.8729344   2.2989570
H    1.4390648   2.2406672   2.3718099
H    1.1606708   3.7132206   2.1596152
O   -1.7057310   2.8892520   3.5666940
H   -0.7643271   2.7920051   3.4247325
H   -1.8132142   2.8249466   4.5154635
O    1.8480152   0.4100267   2.0422283
H    2.2809801  -0.1964466   2.6427137
H    1.0316040  -0.0292524   1.8048303
O    1.8442407   3.9843078  -0.8127686
H    2.3356823   3.1858832  -0.6207929
H    1.5118149   3.8538045  -1.7006387
O    2.9918668   1.3699406  -0.2804188
H    2.7220876   0.9378382   0.5297404
H    3.9254208   1.1740067  -0.3574782
O   -1.6670038   3.3600824  -3.5982812
H   -0.7345653   3.2175318  -3.7598026
H   -2.0013114   3.7164851  -4.4211218
O   -4.6003535   2.5072559  -0.1186615
H   -5.5486193   2.3818754  -0.1490431
H   -4.4868803   3.4480772   0.0148690
O   -2.8457259   1.2587352  -2.0852849
H   -2.5319268   1.9382553  -2.6816354
H   -3.4948573   1.7006332  -1.5382878
O   -1.9365472   5.3467568   2.1022326
H   -1.0473797   5.4364148   1.7598967
H   -1.8848371   4.6137407   2.7153106
O   -1.4152262   4.4275518  -1.0675428
H   -1.5359928   4.2005845  -1.9893630
H   -2.2670703   4.7636498  -0.7896021
O   -0.4886157  -0.6825222   1.2757001
H   -0.6110920  -0.7351477   0.3280286
H   -1.3261447  -0.3604401   1.6083555
O    1.4371607   0.5813580  -2.5345919
H    0.6413929   0.1477027  -2.2271052
H    1.9638276   0.7042408  -1.7450521
O    0.8997360   5.3428785   1.3397753
H    1.3810494   6.1535901   1.5038955
H    1.1577492   5.0856090   0.4548499
O   -2.7123367   1.3014273   1.4674113
H   -3.5214349   1.5994912   1.0522375
H   -2.6613639   1.8027079   2.2810272
O    0.9906389   3.0282065  -3.4167834
H    1.5953120   3.2102150  -4.1358763
H    1.1566784   2.1135731  -3.1893456
O   -0.7384612   2.3553575   0.2224193
H   -1.5122504   1.8904994   0.5930173
H   -1.0057258   3.1619556  -0.2573251
H   -0.0805246   2.5561189   0.9145175
55
   Energy =    -1029.2877451849  kJ/mol
O    2.2105352  -0.3026874  -4.9548724
H    1.4656986   0.2892824  -4.8517154
H    2.3766955  -0.3172959  -5.8972251
O   -2.0275769   0.7486384  -2.6046593
H   -2.9413634   0.7043056  -2.8855153
H   -2.0143967   1.4354852  -1.9383868
O    2.6047661  -1.2840834   0.8382297
H    3.2043813  -0.8550499   1.4483469
H    3.1571555  -1.8907308   0.3455877
O   -0.1589403  -1.6778776   1.0279114
H   -0.5744900  -2.2610442   1.6628024
H    0.7784193  -1.7643484   1.2003384
O    5.6383607  -0.7174669  -1.7706404
H    5.2242525  -1.5527307  -1.5545386
H    6.4786934  -0.9597190  -2.1592355
O    5.5867047   1.3502662   0.2922671
H    5.0798967   2.0685440  -0.0859839
H    5.6782808   0.7193456  -0.4214586
O    3.8573336  -2.7320428  -1.1780755
H    4.0572037  -3.6666931  -1.1297849
H    3.1997768  -2.6627289  -1.8699323
O    0.8308709   3.6091169  -2.1859580
H    0.1049361   3.3899312  -1.6021536
H    0.6154074   4.4794992  -2.5204150
O   -1.3732728   2.6045815  -0.7487026
H   -1.0563596   2.0950376  -0.0031945
H   -1.9938922   3.2258323  -0.3682685
O    0.4088205   1.3678137  -3.9290305
H   -0.5031024   1.2004409  -3.6918928
H    0.6264545   2.1860232  -3.4829140
O   -0.4784384   1.2272554   1.2948370
H    0.4427054   1.4525508   1.4236288
H   -0.4921206   0.2704178   1.2836095
O    2.1605642   1.9438110   1.4292016
H    2.6228451   2.2050473   0.6330212
H    2.8334508   1.5372586   1.9749029
O    1.9509548  -2.4289702  -3.0549320
H    1.0601428  -2.2525570  -2.7529658
H    2.0709315  -1.8442844  -3.8029957
O    3.5278859   0.6625850  -2.7839909
H    3.2351162   0.4012710  -3.6568324
H    4.3341636   0.1667377  -2.6429131
O    4.2630563   0.2541304   2.3277654
H    4.7441959   0.1251542   3.1449075
H    4.9049095   0.6354060   1.7290129
O   -0.3104199  -1.2125566  -1.7616246
H   -0.5913487  -1.5309288  -0.9039711
H   -1.0328521  -0.6610513  -2.0612658
O    3.4168758   2.8493471  -1.0157793
H    3.4366603   2.3011167  -1.7999370
H    2.7300287   3.4925765  -1.1899873
O    1.7104314   0.2019082  -1.0459376
H    2.3929929   0.2907781  -1.7376005
H    0.9262895  -0.2727624  -1.3805940
H    2.0697247  -0.2266189  -0.2462761
55
   Energy =    -1029.2537036312  kJ/mol
O   -2.1136795   3.9179795  -2.7106356
H   -2.5785660   4.6318152  -3.1467209
H   -2.8066051   3.3682743  -2.3452187
O   -4.1623954  -0.6447510  -1.3416890
H   -3.9357213  -1.1540426  -0.5638122
H   -4.8902994  -1.1232127  -1.7380240
O    1.9411493   0.2721810  -2.5839319
H    1.3970859   0.9729969  -2.9426844
H    2.2673897   0.6220937  -1.7550896
O    0.4064457  -1.8422756  -2.1502869
H    0.6574187  -2.5940966  -2.6865974
H    1.0597457  -1.1733339  -2.3541676
O    2.0044720   3.7236570   0.3014175
H    2.4641060   2.9046926   0.1173382
H    2.6912605   4.3901141   0.2986307
O    0.5459892   2.5479161   2.5170778
H    1.0524421   3.1185078   1.9393393
H   -0.3094075   2.9718847   2.5833971
O    2.9031230   1.1393686  -0.0264851
H    3.8170787   0.8759308   0.0790458
H    2.4343392   0.6574577   0.6545839
O   -4.0494776   2.9228417   1.5591561
H   -4.8396910   3.1978487   2.0236829
H   -3.3953271   3.5832897   1.7866354
O   -3.0354284  -1.7788269   0.9052845
H   -3.3476646  -2.5307017   1.4083194
H   -2.1117607  -1.9672898   0.7404485
O   -3.5954805   2.2094854  -1.1602389
H   -3.9767508   1.3382313  -1.2670120
H   -3.9231072   2.5126682  -0.3137212
O   -0.4016610  -1.9751805   0.5488223
H    0.1057792  -1.3105234   1.0142109
H   -0.0185327  -1.9993456  -0.3278076
O   -2.3542254   0.7277920   1.8571400
H   -2.7683989  -0.1234963   1.7170693
H   -3.0824714   1.3483177   1.8785170
O   -0.1554097   1.9059503  -3.5273917
H   -0.6246250   2.7389620  -3.5695803
H   -0.8374367   1.2543042  -3.3659988
O   -0.5875452   3.7529653  -0.4898692
H    0.3557335   3.9026388  -0.5504847
H   -0.9255151   4.0003050  -1.3503637
O    1.2564041   0.0091338   1.8670660
H    1.6166349  -0.3754844   2.6659114
H    0.8358286   0.8178101   2.1586312
O   -1.6341201  -0.0968902  -2.2516153
H   -2.5265484  -0.4241562  -2.1406197
H   -1.0950727  -0.8853914  -2.3111567
O   -1.7368580   4.3510907   1.9055818
H   -1.6565001   5.2373087   2.2577345
H   -1.3681198   4.4087235   1.0243543
O   -0.8928240   1.2009031  -0.1648451
H   -1.2081402   0.7353013  -0.9623263
H   -0.8082591   2.1598544  -0.3243655
H   -1.4672496   1.0184709   0.6025787
55
   Energy =    -1028.5472168521  kJ/mol
O   -0.1172589  -1.2121925   0.2308475
H   -0.6987673  -1.9702802   0.2856401
H    0.3241097  -1.3088352  -0.6127788
O    1.6171358   1.0183137  -3.7011850
H    2.4828589   1.3722361  -3.9039503
H    1.1450313   1.0477138  -4.5331130
O    2.8351446   4.3825467   1.4885042
H    2.5542384   4.7760775   0.6626250
H    3.7028878   4.0251311   1.3010819
O    4.5597570   3.7814832  -2.0410175
H    3.7851492   4.2931011  -1.8084638
H    4.9094147   3.4808877  -1.2024276
O    2.8857386   0.6152440   3.6472595
H    2.3227374   1.3542284   3.4175142
H    2.8352933   0.5627506   4.6014874
O    5.3067369   0.7295936   2.0089150
H    4.6043977   0.6979357   2.6581982
H    5.3463458  -0.1585991   1.6548018
O    1.4061175   2.2073343   2.1749060
H    0.4965883   2.2644838   1.8827728
H    1.7900063   3.0491775   1.9304049
O    4.6625648  -2.1375931   1.0242739
H    4.9824348  -2.8241176   1.6092683
H    3.7803630  -1.9443818   1.3408818
O    4.1817138   1.9096506  -3.8411847
H    4.3257655   2.6646636  -3.2710481
H    4.6959856   2.0997154  -4.6255642
O    1.5793125  -1.1506796  -1.8381699
H    2.3706858  -1.6875710  -1.8746000
H    1.6441333  -0.5757256  -2.6004543
O    2.0776870   4.8843808  -1.2329426
H    1.5252607   4.1135429  -1.3613375
H    1.5848459   5.6017442  -1.6308731
O    4.8456922   0.2350304  -1.7612469
H    4.7450871   0.6491139  -2.6181394
H    4.7368116  -0.7002173  -1.9324428
O   -0.8696284   1.4667707   0.3646893
H   -1.8090658   1.6359594   0.2962506
H   -0.7978678   0.5125281   0.3757743
O    2.3421097  -0.8406936   1.4726775
H    1.4329231  -1.0574969   1.2671847
H    2.3031436  -0.4419095   2.3417598
O    5.2720575   3.1542468   0.6475421
H    5.2700872   2.2643506   0.9995822
H    6.0997089   3.5292613   0.9478896
O    1.1217821   2.2865084  -1.3197528
H    1.0367834   1.8791964  -2.1815669
H    0.3240764   2.0339600  -0.8552788
O    4.1311557  -2.4414417  -1.6532148
H    4.4722874  -3.2189473  -2.0947639
H    4.3963898  -2.5483912  -0.7399438
O    3.1011456   1.0821000  -0.1365859
H    2.3497652   1.5167645  -0.5823211
H    2.7964911   0.3782733   0.4667376
H    3.7470681   0.7399007  -0.7830141
55
   Energy =    -1024.2261514242  kJ/mol
O   -0.8651578   0.3765862  -0.0031026
H   -1.0784181  -0.2788275  -0.6670335
H   -1.5438655   1.0444869  -0.0985787
O    0.3341156  -2.5455746  -3.7930617
H   -0.0132379  -2.6040374  -4.6828813
H    0.6646383  -3.4240573  -3.6063152
O    5.4904379  -1.5421181  -0.3280604
H    5.0708819  -0.9287109   0.2748954
H    5.2486192  -2.4069735   0.0026964
O    4.0381898  -4.1101112  -2.4360133
H    4.3748324  -3.2921421  -2.8013209
H    4.1407950  -4.0104602  -1.4897612
O    1.9294052  -0.9079456   3.3804734
H    1.0005837  -0.8692210   3.1532238
H    1.9773236  -0.5318020   4.2591491
O    2.8963595  -3.5271367   2.6670774
H    2.6200306  -2.6757230   3.0055863
H    2.1198155  -4.0806899   2.7471369
O    3.3335287  -0.2001795   1.1075296
H    2.9509469  -0.2681615   1.9820928
H    2.8794574   0.5392013   0.7038136
O   -0.5835567  -1.1478335   2.2592917
H   -0.7702949  -0.5250463   1.5570694
H   -1.3960092  -1.1920809   2.7630917
O    1.5452401  -4.8850207  -2.9471017
H    1.5345269  -5.6479633  -3.5247306
H    2.4663150  -4.6286566  -2.9052727
O   -1.3245783  -1.7354769  -1.5644022
H   -0.9805222  -2.4145149  -0.9844160
H   -0.9096223  -1.9086353  -2.4091975
O    4.8544384  -1.4571503  -2.9608826
H    5.1993246  -1.3393311  -2.0759965
H    5.5587044  -1.1565245  -3.5348903
O    1.6362190  -5.3425315  -0.1137364
H    2.5580419  -5.0952332  -0.0434702
H    1.4728338  -5.3944981  -1.0552544
O    1.7830570   1.2611996  -0.5763671
H    1.9331072   0.9487271  -1.4683857
H    0.8606133   1.0704908  -0.4073138
O    0.2162105  -3.0280370   0.3754371
H   -0.0723667  -2.7383984   1.2407024
H    0.5103367  -3.9287718   0.5096680
O    4.3191958  -4.1588532   0.4714739
H    4.9766053  -4.7738684   0.7961589
H    3.8644342  -3.8566741   1.2574325
O    2.1857124  -0.8124568  -2.7204845
H    3.0626031  -0.9495998  -3.0784032
H    1.6110636  -1.3217467  -3.2916708
O    0.6025280  -5.1716916   2.3881334
H    0.8521273  -5.7552177   1.6718592
H    0.2031571  -5.7482447   3.0392407
O    2.3527180  -1.9369741  -0.4500006
H    2.7409549  -1.3098856   0.1889186
H    1.5050793  -2.2949086  -0.1250743
H    2.2509259  -1.5286221  -1.3303827
55
   Energy =    -1019.0445113166  kJ/mol
O   -0.0362862  -0.2184098  -5.5068775
H    0.4352139  -0.9778143  -5.1650535
H   -0.3963328  -0.5156162  -6.3422733
O    4.0273198  -2.0943509  -3.3731310
H    4.2936581  -2.2079094  -2.4609799
H    4.6016976  -2.6804175  -3.8655407
O    3.0191631   3.7824848  -1.3345051
H    2.6114849   3.2670479  -0.6388222
H    2.3112206   3.9479634  -1.9568278
O    4.4726639   0.4975684   0.0203194
H    4.8177373   1.1060480  -0.6327718
H    3.6289004   0.8710840   0.2740920
O   -1.0144179   3.9883551  -0.8644097
H   -1.7058599   4.6431007  -0.9596337
H   -0.5084105   4.0542747  -1.6740160
O   -0.6814014   1.3513271  -0.2871594
H   -0.8499958   1.2413322  -1.2227492
H   -1.0028486   2.2302554  -0.0871392
O    0.8054412   4.0416298  -3.0876393
H    0.9065407   3.3398655  -3.7304123
H    0.8230494   4.8460037  -3.6058322
O   -1.1978683  -2.1626067  -2.1362864
H   -1.1589661  -2.0632995  -1.1852469
H   -1.9532965  -2.7303213  -2.2875466
O    4.4082635  -2.0580357  -0.6273109
H    5.0317193  -2.5675872  -0.1100958
H    4.5569292  -1.1518957  -0.3577552
O    1.1605909  -2.1120155  -3.9317205
H    0.6499368  -2.4231984  -3.1845600
H    2.0693890  -2.2950241  -3.6941385
O    5.0130532   2.2571665  -2.1088529
H    4.3835111   2.9464821  -1.8982061
H    5.8222458   2.7254979  -2.3131181
O    1.7194546  -2.0290865  -0.8199617
H    1.1675154  -1.9498038  -0.0421902
H    2.5981342  -2.1875537  -0.4754890
O    1.4474527   2.1118815  -4.9141750
H    0.9342063   1.4208100  -5.3323254
H    2.2835279   1.6962152  -4.7042916
O   -0.7807262   0.4123092  -2.9262548
H   -0.7096937   0.5423727  -3.8717119
H   -1.1045231  -0.4831881  -2.8309055
O    1.9865892   1.8927774   0.5382266
H    1.1325774   1.6345168   0.1920812
H    1.7972269   2.2401225   1.4096304
O    3.4980398   0.6140632  -3.6136222
H    4.1770419   1.1376199  -3.1885390
H    3.8940993  -0.2504044  -3.7217135
O   -0.6795999  -1.3023207   0.4861422
H   -1.1418968  -1.5748209   1.2785288
H   -0.8211912  -0.3570350   0.4388332
O    1.5942926   0.2259373  -1.9777971
H    2.3182228   0.3710456  -2.6158051
H    0.7218039   0.3055523  -2.4074604
H    1.6887863  -0.6325322  -1.5236092
55
   Energy =    -1017.9369979562  kJ/mol
O    0.9909731  -0.8960695   5.1110102
H    1.2210464  -0.2455090   4.4479201
H    1.3515590  -0.5463088   5.9255632
O    2.6575989   0.2253488   0.4553835
H    2.2248010   0.2307511  -0.3981433
H    3.5060736   0.6386158   0.2967884
O   -0.3292713  -5.2408937   0.2802651
H   -1.0137741  -4.7599616  -0.1845052
H   -0.5225140  -5.0981562   1.2066206
O    1.9497275  -4.1789129  -0.4989978
H    1.2090742  -4.7082733  -0.2039358
H    2.6209847  -4.8176835  -0.7382404
O   -2.9834747  -3.0867466   2.8390084
H   -3.8086629  -3.4953736   3.0996609
H   -2.3326200  -3.7827477   2.9274495
O   -3.3554636  -1.8167655   0.2722477
H   -3.0925167  -2.2259414   1.0964353
H   -2.6527609  -1.1971089   0.0770916
O   -0.8183236  -4.7785697   3.0409167
H   -0.0771096  -4.2985197   3.4097053
H   -0.8331168  -5.6048260   3.5235480
O   -1.5360476   1.7621070   1.8686450
H   -1.7444540   2.6961364   1.8659809
H   -2.3426953   1.3371137   2.1594223
O    1.0339419   0.0239005  -1.7817651
H    0.9258521  -0.8888185  -2.0484333
H    1.1495572   0.5016869  -2.6028647
O    1.0088518   0.6186493   2.8187503
H    1.5558957   0.7539378   2.0452574
H    0.2071960   1.1076621   2.6341814
O    0.5215218  -2.5084580  -2.2537788
H   -0.3675343  -2.7929373  -2.0428236
H    1.0872535  -3.1223917  -1.7859280
O   -1.1501155   0.0185762  -0.1596622
H   -1.2188477   0.8447842   0.3183624
H   -0.4777945   0.1794740  -0.8214382
O    1.3413770  -3.4606509   3.9446265
H    1.2656719  -2.6881302   4.5043870
H    1.8710235  -3.1685972   3.2029862
O   -1.4034203  -1.0114161   3.7900687
H   -2.0866848  -1.6701884   3.9126246
H   -0.8156745  -1.1338080   4.5353380
O   -2.0093069  -3.6323737  -1.3787731
H   -2.6491421  -3.0789741  -0.9313236
H   -2.5163865  -4.0936277  -2.0465802
O    2.0729344  -2.3067792   1.4554046
H    2.5170471  -1.5180705   1.1446737
H    2.1934991  -2.9433084   0.7510282
O   -3.9969620   0.3947423   2.0954317
H   -4.8439006   0.8283845   2.1979047
H   -4.1407205  -0.2524551   1.4052720
O   -0.4002120  -1.6894279   1.5619046
H    0.5530227  -1.8978449   1.5523401
H   -0.6931518  -1.4101473   2.4498090
H   -0.6235040  -1.0199279   0.8880381
