28
   Energy =    -587.5154141      kJ/mol
O    0.8826279   0.3094930  -0.9766898
H    0.8353978  -0.6444658  -0.9168309
H    0.9267095   0.6047423  -0.0674396
O    2.1766746   4.0580803   0.1471938
H    3.1159185   4.1593360   0.3002282
H    1.9445465   3.2515623   0.6070814
O   -0.1811320   5.6995522   0.7543383
H    0.0080969   6.4886963   1.2615810
H    0.6740214   5.2928165   0.6160267
O   -2.3178635   2.8046459  -1.2688014
H   -2.2168454   2.8236324  -0.3173361
H   -2.2543278   3.7217226  -1.5348554
O    1.0856755   3.9541291  -2.5885994
H    1.5729956   4.0323985  -1.7686943
H    0.4092348   4.6286044  -2.5306152
O   -1.5539419   3.2353698   1.5863418
H   -1.2138915   4.1206846   1.4581436
H   -2.1938673   3.3243808   2.2923331
O    0.9573541   1.7379384   1.5208154
H    0.1002282   2.1385646   1.6646386
H    1.2096818   1.3973776   2.3788366
O   -1.3531060   5.5284656  -1.9323184
H   -1.7541466   6.3077976  -2.3165830
H   -1.0644312   5.8106141  -1.0646144
O   -0.3124510   1.8918624  -2.4275177
H   -1.1499742   2.1692467  -2.0106261
H    0.2795664   2.6534613  -2.5747187
H    0.1292074   1.1950380  -1.9064043
28
   Energy =    -586.4214895      kJ/mol
O    1.3442081   3.6022634   2.2333663
H    1.8871861   3.9850962   2.9221806
H    1.9644537   3.1457736   1.6652433
O   -0.0803443   1.4035566  -0.3202178
H   -0.4695077   1.4010721   0.5540802
H    0.8488571   1.5749917  -0.1684088
O    1.8691796   3.8858094  -2.3173364
H    1.1152869   3.4607123  -2.7257349
H    2.3234328   4.3156034  -3.0417551
O    0.3457323   5.1239287  -0.1133875
H    0.6602159   4.7237170   0.6970333
H    1.0039154   4.8896751  -0.7674300
O   -1.0988933   1.9965865   2.4348148
H   -0.3211611   2.5386652   2.5657134
H   -1.1488685   1.4551046   3.2223116
O    2.7084275   2.3162941   0.0104955
H    2.6416409   2.7923067  -0.8170326
H    3.5055812   1.7940693  -0.0771317
O   -3.0435937   2.9976187   0.6212953
H   -2.5205371   2.6798704   1.3570256
H   -3.8501348   3.3206565   1.0225299
O   -0.7765117   2.4550671  -2.8073412
H   -0.5620260   1.8340475  -2.1115094
H   -1.2752899   1.9409594  -3.4419788
O   -1.6757171   4.0921306  -1.0999429
H   -0.8919131   4.5141690  -0.7002924
H   -1.4196322   3.4403258  -1.7794697
H   -2.2469775   3.6888738  -0.4193321
28
   Energy =    -584.3373598      kJ/mol
O    0.4981724   2.9466643   2.3391640
H    0.1226167   2.0885619   2.5353000
H    0.0840752   3.5385975   2.9668502
O   -3.2431660   2.7664745   1.3373447
H   -3.2065893   3.6988043   1.1245665
H   -3.1556827   2.7344593   2.2898010
O   -0.8860746   0.4308588   2.8638336
H   -0.4395318  -0.3750452   3.1226182
H   -1.3117793   0.2133069   2.0347992
O   -2.5971145   2.3937882   4.1945884
H   -3.1878279   2.0685753   4.8736654
H   -2.0858354   1.6276714   3.9347615
O   -2.0303363   5.5243086   0.9770805
H   -2.1840469   6.4324704   0.7173374
H   -1.8472510   5.5711188   1.9152381
O   -1.2945075   4.9205253   3.7001286
H   -1.8059909   4.1878864   4.0428766
H   -1.1039438   5.4595236   4.4676034
O   -1.0745266   2.2275021  -1.3669015
H   -0.6246895   1.8679738  -2.1312557
H   -1.4811736   1.4685344  -0.9492205
O   -2.4105783   0.2468550   0.3199409
H   -2.8802420   1.0252467   0.6188952
H   -3.1001569  -0.3673792   0.0688453
O   -0.2568456   3.9310946   0.1967519
H   -0.9497313   4.5902360   0.3907305
H    0.0729392   3.5123827   1.0141306
H   -0.5714194   3.2634359  -0.4415747
28
   Energy =    -583.4458164      kJ/mol
O    1.4740035  -0.9878690  -2.8540365
H    1.4781861  -0.1727808  -3.3554995
H    1.5436415  -1.6762937  -3.5151517
O   -1.9004099  -0.2308976  -3.7262072
H   -1.3981345  -0.3596267  -4.5305700
H   -1.7110014   0.6706892  -3.4671380
O   -1.0664150   2.4779642  -2.9057115
H   -0.9727514   2.5233549  -1.9543871
H   -1.6068781   3.2353211  -3.1296793
O    1.2170491   1.4904019  -4.4583317
H    0.5783626   1.9806960  -3.9410865
H    1.9423303   2.1016661  -4.5855107
O   -0.5332368  -3.9481795  -3.0022202
H   -0.9829311  -4.7686646  -3.2032936
H    0.0067046  -3.7756662  -3.7732933
O   -0.1055024  -0.5160984  -6.0925489
H   -0.3459328  -0.2764993  -6.9873319
H    0.4145878   0.2231339  -5.7780763
O    1.1369992  -2.9648793  -5.0874630
H    0.7455071  -2.2590202  -5.6016110
H    1.7735307  -3.3670027  -5.6782047
O    0.2005878  -0.9423404  -0.3459299
H    0.5957677  -1.3818676   0.4067321
H    0.8933334  -0.9281771  -1.0060467
O   -1.4391354  -1.9073584  -1.9737439
H   -1.6199108  -1.2296681  -2.6521551
H   -1.1251075  -2.7383181  -2.3775732
H   -0.8104336  -1.5791724  -1.3035099
28
   Energy =    -583.0871339      kJ/mol
O    2.9707526   2.5857182   1.5006581
H    3.4276965   3.0777537   0.8187823
H    3.6448777   2.0250361   1.8841189
O    4.1516189  -0.3564278  -1.9534072
H    4.1897798  -0.9473603  -2.7052009
H    3.4936081   0.2954229  -2.1941637
O    2.2237545   1.9708377  -1.8992673
H    2.8907327   2.6043440  -1.6353336
H    1.6793584   2.4440531  -2.5281959
O    0.1781640   2.2335027   1.7285295
H   -0.2855825   2.0644075   2.5484059
H    1.0228980   2.5916878   2.0005204
O    6.1626777   1.2155703  -0.4814599
H    5.6398487   0.6265579  -1.0251193
H    7.0619397   1.0829280  -0.7807676
O    4.3998687   3.5346222  -0.9181036
H    5.1308348   2.9246045  -0.8210560
H    4.8146347   4.3819577  -1.0788609
O    5.0558138   0.6340338   2.2015929
H    5.6329816   0.4746730   2.9481401
H    5.6502079   0.8085880   1.4721563
O    2.9777500  -0.8280914   0.7432640
H    3.6328548  -0.4551761   1.3328598
H    3.4408608  -0.9455442  -0.0859431
O    1.1818465   0.7300083   0.0130938
H    0.8000015   1.2754476   0.7264493
H    1.5246307   1.2849382  -0.7126730
H    1.8704318   0.1295476   0.3558516
28
   Energy =    -582.0529275      kJ/mol
O   -1.2287194  -0.3204081   1.4034915
H   -2.1406326  -0.4508132   1.6628368
H   -0.7314411  -0.9074459   1.9726594
O    2.6267085  -0.2392951   4.0734033
H    3.1629069  -0.4186387   4.8455293
H    3.2597566  -0.0935979   3.3706419
O   -1.5557006   1.7408039   5.7498087
H   -1.7796350   0.8125378   5.6863521
H   -1.7093685   1.9621316   6.6680960
O   -2.1138084  -1.0568509   5.0457118
H   -1.3277610  -1.3743394   4.6016602
H   -2.3267146  -1.7441797   5.6766645
O    0.7704078   2.0294322   4.0121753
H    0.1813634   1.9446708   4.7616374
H    1.4031613   1.3201193   4.1233039
O   -3.8466892  -0.1958329   2.8114679
H   -4.6963803  -0.6233188   2.7059584
H   -3.4804819  -0.5834424   3.6061391
O    0.2303786  -1.8335489   3.4568432
H    0.4805272  -2.7399302   3.2786581
H    1.0572757  -1.3886953   3.6417690
O   -3.0368234   2.6363948   3.2783722
H   -2.7725294   2.5718136   4.1958848
H   -3.5559623   1.8476990   3.1224719
O   -0.8770383   2.0311946   2.1600170
H   -1.7210819   2.3511641   2.5306860
H   -0.1624699   2.0662477   2.8236049
H   -0.9709119   1.1343382   1.7871607
28
   Energy =    -581.8795908      kJ/mol
O   -1.1247566  -2.8827958   2.8270396
H   -0.7620597  -2.1167866   3.2714855
H   -1.3476041  -3.4872476   3.5347318
O    0.1498990  -1.6436420  -2.4999945
H    0.2635671  -1.1847655  -3.3320781
H    1.0192285  -1.6333568  -2.0999800
O    0.6008514   0.1350224   0.9978487
H    0.5657445  -0.0703194   1.9319009
H    1.3750940  -0.3287162   0.6794998
O    0.1673178  -0.4415900   3.8344712
H    0.8851144  -0.5070636   4.4640206
H   -0.3959768   0.2484872   4.1842482
O   -1.3379996  -4.0725112  -1.5683397
H   -0.9169264  -3.4573043  -2.1683973
H   -1.5439536  -4.8334781  -2.1108927
O    2.3801944  -1.5832183  -0.6419572
H    3.3094810  -1.8101223  -0.6701060
H    1.9657021  -2.3248187  -0.2014162
O    0.6597024  -3.4803967   0.5496208
H    0.1401142  -3.3599874   1.3442156
H    0.0442130  -3.8446943  -0.0862341
O   -2.6599612  -2.3402095   0.4103514
H   -2.4788139  -3.0906620  -0.1552085
H   -2.3018845  -2.5900046   1.2619585
O   -1.1322823  -0.6442032  -0.5751053
H   -0.6825574  -0.9928440  -1.3678113
H   -1.7345762  -1.3075821  -0.1886392
H   -0.4892752  -0.3222537   0.0844976
28
   Energy =    -581.4947966      kJ/mol
O   -1.8021691   3.0148873  -0.0740077
H   -1.7221980   2.2518324  -0.6460245
H   -1.2901739   2.7874374   0.7018652
O    0.2970197  -0.1441063   0.5021079
H   -0.2651245  -0.1000302  -0.2711337
H    1.0820408  -0.6017640   0.2018706
O   -3.0455501   0.7846203   2.8854961
H   -2.1508331   1.1051948   2.7734039
H   -2.9991318   0.2057211   3.6461355
O   -4.0445423  -0.2859131   0.3139121
H   -4.2977763  -1.2011755   0.4323122
H   -3.7259082  -0.0122910   1.1738275
O   -0.4475368   1.9128188   2.2987162
H   -0.0112660   1.2229072   1.7991753
H    0.2511905   2.3120052   2.8166754
O   -5.4043896   1.8623495  -1.0243414
H   -5.1609862   1.0327563  -0.6139988
H   -6.3465374   1.7878743  -1.1748814
O   -1.8082585   0.4329791  -1.4799015
H   -2.5905502   0.1003808  -1.0403003
H   -1.9651962   0.2639585  -2.4086931
O   -4.7243890   3.1191977   2.6317966
H   -4.7649682   3.6977997   3.3929959
H   -4.1921142   2.3786467   2.9218293
O   -4.1689069   3.5701666   0.2750888
H   -4.3900653   3.5010250   1.2229780
H   -3.2194109   3.4073064   0.1197847
H   -4.7234691   2.9740250  -0.2627418
28
   Energy =    -581.0930815      kJ/mol
O    0.8436503  -0.5328585   4.3607111
H    0.6707949  -1.4226008   4.0535778
H    0.3556553   0.0277688   3.7578768
O    0.8705246  -3.2992571   3.2930061
H    1.8253026  -3.3005173   3.3581872
H    0.6010143  -4.1189516   3.7069099
O    3.5946531   0.0955462   4.7010530
H    2.6539830  -0.0631908   4.7771689
H    3.8581759   0.3955515   5.5707678
O    2.6495061   1.4173554   2.1211478
H    1.7221103   1.5965056   2.2750748
H    3.0267012   1.3373963   2.9970369
O   -1.7049192  -0.0037613   0.4232194
H   -2.6251538  -0.2383609   0.5414671
H   -1.6549222   0.3253292  -0.4740270
O   -0.2411077   1.4570765   2.5043602
H   -0.7858844   1.1048283   1.8008043
H   -0.7452619   2.1921930   2.8526180
O    0.5242581  -1.8451634   0.8181653
H   -0.2748713  -1.3254442   0.7336945
H    0.3573338  -2.4219307   1.5633680
O    3.7323855  -2.3380433   3.1591767
H    3.8569511  -1.6448208   3.8070788
H    4.5905007  -2.7554987   3.0869234
O    2.7550029  -0.9324804   1.3166710
H    1.8685254  -1.2743868   1.0943125
H    2.7131923  -0.0024750   1.6091217
H    3.1948242  -1.4940685   1.9825251
28
   Energy =    -580.8022157      kJ/mol
O   -0.4790001   0.8152259   3.8412080
H    0.2539525   1.3595633   4.1281376
H   -0.4349264   0.0398513   4.4004066
O   -0.2428821  -1.9562431   4.8294511
H   -0.4934944  -2.2508603   5.7048056
H    0.7135101  -1.9903783   4.8298121
O    1.9335474   2.2773805   4.6521117
H    1.9391934   3.1996218   4.9076316
H    2.0428995   1.8002290   5.4744375
O    3.4203312   0.5436195   2.8554016
H    4.3358456   0.8121852   2.7808561
H    3.0143876   1.2229659   3.3934996
O   -1.0810629  -2.5592855   2.1291408
H   -0.9333534  -2.5876132   3.0742497
H   -1.8821184  -3.0658172   1.9965251
O    2.0220612   0.2770376   6.6886513
H    2.3787592  -0.4637643   6.1989265
H    2.3891041   0.1824049   7.5673865
O    1.6955582  -0.1483795   0.6511544
H    2.3614928   0.1406651   1.2747212
H    1.9931268   0.1921933  -0.1922401
O    2.6516376  -1.7282786   4.6256289
H    3.2464009  -2.4736726   4.5450331
H    2.9607976  -1.1031021   3.9703231
O   -0.5726893  -0.1954015   1.5969713
H   -0.8521846  -1.1229864   1.7138227
H   -0.5582435   0.2804923   2.4487354
H    0.2902695  -0.1394245   1.1449157
28
   Energy =    -580.5837179      kJ/mol
O    3.0882411   1.2163924   2.3478924
H    2.8969170   1.9086370   2.9803825
H    3.7571863   0.6807823   2.7739034
O    1.6170106   1.6319002  -4.0172511
H    1.6275655   1.9951396  -4.9025742
H    1.4302825   2.3818073  -3.4527839
O    1.0564438   3.3847022  -1.6222476
H    1.8773854   3.1575306  -1.1860147
H    0.9327374   4.3142150  -1.4310567
O    0.7419092   0.1371157   0.9813362
H    1.4940261   0.4475696   1.4851118
H    1.0819463  -0.5978883   0.4714391
O    3.4825510  -0.0056585  -2.4529192
H    2.9815522   0.5124198  -3.0825590
H    4.3056263  -0.1978383  -2.9017680
O    3.2854806   2.1762235  -0.4430570
H    3.3430145   1.8588829   0.4579624
H    3.4792435   1.4083688  -0.9803709
O    1.5653507  -1.7251206  -1.1051890
H    1.7635901  -2.6613634  -1.1038437
H    2.3160569  -1.3218657  -1.5407081
O   -0.3735591  -0.1343489  -2.7279642
H    0.1489396  -0.8538013  -2.3740790
H    0.2004743   0.2866632  -3.3675623
O   -0.3303036   1.4594696  -0.8086841
H    0.0791437   1.0084554  -0.0463687
H    0.1619157   2.2670019  -1.0490949
H   -0.4179991   0.8574085  -1.5715848
28
   Energy =    -580.1800505      kJ/mol
O   -2.1236565   0.0410606   3.2304385
H   -2.7668730   0.6726275   3.5517594
H   -1.7856187   0.4320302   2.4250042
O   -0.0475241  -3.5352723   3.5552639
H   -0.9811287  -3.4650537   3.3570137
H    0.1579784  -2.7298203   4.0294654
O    1.8558290  -5.0398874   2.1054047
H    1.3380614  -4.7873128   2.8695867
H    2.7097960  -5.2811883   2.4636859
O    1.2935067  -0.8859360   1.7346843
H    1.1295868  -0.8445065   2.6766319
H    0.7149579  -0.2213025   1.3613281
O   -2.7850874  -2.7728039   2.6442626
H   -3.6246211  -3.0405524   3.0175522
H   -2.7116184  -1.8437102   2.8616065
O   -0.7623795   1.0274426   0.7936303
H   -0.4987014   1.9391334   0.6705659
H   -1.1262580   0.7669726  -0.0523006
O    0.4045878  -0.7933925   4.5266606
H   -0.4541894  -0.4053377   4.3600278
H    0.6809572  -0.4144889   5.3608688
O   -1.3738939  -3.3880889   0.2304195
H   -1.9466921  -3.2558586   0.9855808
H   -1.7409266  -4.1495228  -0.2183083
O    1.0354560  -3.1302396   0.7282185
H    1.4102036  -3.8424551   1.2800328
H    0.0963503  -3.2977931   0.5228121
H    1.1565653  -2.2568866   1.1462769
28
   Energy =    -580.0504626      kJ/mol
O   -2.7354122   2.1511862   3.4053396
H   -2.3868596   1.7048349   4.1767882
H   -3.6324646   2.3813270   3.6465518
O   -0.2758306  -1.6985259   4.0112715
H    0.5833562  -1.3439904   3.7833376
H   -0.0866402  -2.5482980   4.4086953
O    2.1079249  -0.3112306   3.3060035
H    1.9273508   0.5588370   3.6612872
H    2.4230857  -0.1465714   2.4175147
O    0.5854906   2.3025814   1.3679653
H    1.3194442   1.8001449   1.0148066
H    0.8009035   2.4238079   2.2924936
O   -1.5079799  -1.0951364   1.4686843
H   -1.1547812  -1.4291980   2.2930051
H   -2.1328593  -1.7632054   1.1875069
O    1.0365549   2.3044650   4.2362064
H    0.3088078   1.9256559   4.7288920
H    1.3783131   2.9936526   4.8054807
O   -1.2025527   0.7414780   5.3738097
H   -0.9554231  -0.1191581   5.0360470
H   -1.3639769   0.5958095   6.3057830
O    2.8296759   0.6036743   0.5265277
H    2.6820759   0.0025907  -0.2033790
H    3.7084021   0.9517321   0.3763703
O   -1.6838770   1.3499524   1.3354977
H   -1.6622823   0.3743932   1.3336117
H   -2.1741669   1.6922150   2.1066382
H   -0.7838585   1.7245638   1.2928530
28
   Energy =    -579.8877712      kJ/mol
O   -2.1989865   2.6360292  -1.8870028
H   -1.7783784   1.8255391  -2.1734392
H   -1.5625651   3.0411371  -1.2981847
O   -2.2014190  -0.6238817  -0.0092073
H   -1.8469025  -0.5634651  -0.8960665
H   -1.8497151  -1.4450762   0.3340059
O   -2.3188287   1.8823516   1.5016640
H   -1.6966694   2.5269890   1.1651947
H   -2.1256313   1.0839187   1.0107148
O   -4.9700612   0.2860286   0.1078502
H   -5.1276883   0.5528749   1.0132772
H   -4.1313787  -0.1740368   0.1361849
O   -0.6093531   3.9122305   0.1834124
H    0.3330354   3.9896503   0.3309294
H   -0.9520764   4.7884307   0.3585270
O   -4.8459131   4.2437813   0.7843407
H   -4.9895736   3.6846270   1.5475966
H   -5.5874924   4.8486793   0.7874653
O   -1.2215276  -0.0029334  -2.7063096
H   -1.7698436  -0.3095983  -3.4282220
H   -0.3259453  -0.1786470  -2.9942476
O   -4.9228275   1.9894301   2.6261183
H   -3.9821371   1.9349319   2.4588378
H   -5.0056668   1.8655663   3.5714471
O   -4.4759769   2.4935247  -0.9483393
H   -4.6490666   3.2125234  -0.3117339
H   -3.5680635   2.5443595  -1.3023093
H   -4.6538667   1.6193836  -0.5528418
28
   Energy =    -579.6415808      kJ/mol
O    1.4712310   2.7288975   0.0179982
H    1.8192907   3.4959874   0.4721776
H    1.3641847   2.0716050   0.7052820
O   -2.2388384   4.2999167   2.9559346
H   -1.4040049   4.1231543   3.3891313
H   -2.8094897   4.6169949   3.6556987
O    0.2949794   1.0923802   2.1986403
H    0.4106836   0.1594735   2.3779414
H   -0.6010358   1.1639242   1.8701749
O    0.4987211   3.5707678   3.7438299
H    0.8433292   3.4419557   4.6272913
H    0.5045039   2.6965378   3.3545487
O   -1.0439380   5.7357860   0.6073616
H   -1.5463446   5.5624270   1.4032168
H   -0.1457425   5.8601806   0.9133387
O    1.7075524   5.2274161   1.6280101
H    2.4410900   5.7946302   1.8647421
H    1.4557692   4.8059115   2.4494663
O   -2.2920287   2.0391281   1.1524481
H   -2.5169557   2.6905283   1.8164788
H   -3.1274773   1.6327963   0.9227280
O   -4.7364616   0.7853106   0.4629913
H   -5.0079529  -0.1179727   0.6249265
H   -5.3904552   1.1264286  -0.1467480
O   -0.8955801   3.4357884  -0.3615744
H   -0.9816136   4.3627221  -0.0690376
H    0.0267549   3.1254652  -0.2895798
H   -1.5053564   2.8516503   0.1274462
28
   Energy =    -579.4398691      kJ/mol
O    3.6411199   1.0685991   0.4971306
H    4.1264011   1.8776050   0.6579502
H    2.7583722   1.2507342   0.8187429
O    0.3730263  -1.7758684   1.4628031
H   -0.5219459  -2.0601440   1.2782398
H    0.6329652  -2.2856081   2.2299070
O    1.6275599  -3.4425687   3.5382493
H    2.0627951  -4.1542639   3.0693021
H    1.2607664  -3.8585702   4.3181573
O    3.7167016  -1.3928312   3.7161694
H    3.3161861  -0.5664466   3.9854780
H    3.0169130  -2.0392196   3.8074343
O    2.8648745  -2.8067217   0.1622455
H    1.9763677  -2.5218728   0.3750081
H    2.9314840  -3.6844531   0.5377479
O    2.5364366   1.1749867   4.0616550
H    2.3004898   1.8306563   4.7176106
H    1.8954870   1.2953057   3.3612564
O    0.9646587   1.1017638   1.5932805
H    0.6752833   0.1922891   1.5227898
H    0.2208157   1.6149806   1.2783879
O    2.9959244  -5.3175678   1.7206696
H    3.8932897  -5.5673174   1.9402417
H    2.5983122  -6.1215163   1.3868694
O    4.3107261  -1.1543292   1.3299846
H    4.1259791  -0.2533158   1.0040566
H    4.1392669  -1.2269356   2.2878549
H    3.8075759  -1.8229980   0.8280806
28
   Energy =    -579.0996256      kJ/mol
O   -2.8778194   1.9881827  -1.3086524
H   -2.3625335   1.4041529  -1.8647467
H   -2.6506967   1.7306561  -0.4153738
O   -3.4682943   3.9137615   2.8618671
H   -3.2957773   4.1304448   3.7779116
H   -4.4193366   3.9766648   2.7757687
O    0.0007762   3.3388289   0.1791365
H    0.3782071   2.9107281  -0.5890608
H   -0.5209313   2.6566882   0.6014593
O   -1.2285904   0.4296191  -3.1854998
H   -1.1532467  -0.5227646  -3.1294651
H   -1.5826857   0.5909402  -4.0598242
O    0.9055486   2.2995731  -2.4124905
H    1.7884495   1.9868152  -2.6087553
H    0.3291016   1.6048963  -2.7302707
O   -1.9600596   5.3977048   0.7854747
H   -1.1384058   4.9100717   0.8397910
H   -2.4894084   5.0562636   1.5059322
O   -2.0974949   1.6966742   1.4591082
H   -2.5761737   2.3353700   1.9871097
H   -2.0053932   0.9344193   2.0303665
O   -0.5182388   4.7289661  -3.0303499
H    0.1105844   4.0213693  -2.8898526
H    0.0195005   5.5178748  -3.0960065
O   -2.4190245   4.4184083  -1.4770037
H   -2.2732917   4.8030297  -0.5921230
H   -1.6658783   4.5991447  -2.0705446
H   -2.6052323   3.4621415  -1.4216317
28
   Energy =    -578.9043165      kJ/mol
O    2.0907522  -2.6333222  -0.4993211
H    2.1210444  -3.4686082  -0.9654014
H    1.6408444  -2.8330485   0.3213760
O   -0.1038092  -3.2222063  -5.2436265
H    0.7436289  -2.8015138  -5.0996899
H   -0.3195385  -3.0212205  -6.1540752
O    0.6501452   0.3557097  -1.0356637
H    1.6020765   0.3911769  -1.1274254
H    0.3702316   1.2693997  -1.0873380
O    3.4157141  -0.3945553  -1.6577205
H    3.1948663  -1.1448892  -1.1062891
H    4.2824068  -0.1226399  -1.3564615
O   -0.3410384  -5.4228824  -3.4200563
H   -0.7545375  -6.2163175  -3.7596598
H   -0.3503486  -4.8132854  -4.1577256
O    2.2068517  -2.1798159  -3.7713149
H    2.4220949  -3.0363463  -3.4026997
H    2.8160178  -1.5762108  -3.3465457
O    2.3236371  -4.7538641  -2.4617436
H    1.5076903  -5.1466148  -2.7713064
H    2.9521981  -5.4755026  -2.4621876
O   -0.9695406  -3.4541406  -1.4079206
H   -1.8729316  -3.4590428  -1.0921487
H   -0.9219116  -4.1969903  -2.0093830
O    0.0804941  -1.5163435  -2.5654649
H    0.2613535  -0.7773526  -1.9544266
H    0.8939409  -1.8096872  -3.0176146
H   -0.3565306  -2.2577649  -2.1055852
28
   Energy =    -578.8022482      kJ/mol
O   -0.6948398   1.4468055   2.7332373
H   -0.0208688   1.5915249   3.3970676
H   -1.3691096   0.9381836   3.1832542
O    1.2682427  -2.3050580   4.0369147
H    1.1600306  -3.2121467   4.3221015
H    0.5975048  -1.8209416   4.5181562
O    3.4850699  -0.4041433   4.0923501
H    2.8474506  -1.1137733   4.1679689
H    4.1519033  -0.6104012   4.7470578
O    2.3242915   1.9384676   0.2107436
H    3.0587352   1.3615316   0.4195224
H    2.5873199   2.3782926  -0.5974775
O    1.4011307  -1.6451196   1.2011650
H    1.3029362  -1.9496068   2.1031055
H    2.3274610  -1.4172699   1.1246931
O    1.4184066   1.6425310   4.7246582
H    1.7606213   2.4706664   5.0607120
H    2.1979584   1.1258142   4.5217935
O   -0.5049200  -0.4616105   5.4080343
H    0.1061553   0.2706039   5.4874085
H   -0.9422530  -0.5019772   6.2583058
O    4.0088187  -0.1911254   1.2060343
H    4.0199844  -0.2004054   2.1629253
H    4.8876516  -0.4734021   0.9534003
O    0.3391680   0.5388896   0.6901649
H   -0.1282862   0.8969850   1.4682651
H    1.0493900   1.1397761   0.3957066
H    0.6828568  -0.3575660   0.8646101
28
   Energy =    -578.6581219      kJ/mol
O    2.4047937   1.3924989  -2.1162090
H    2.4579412   1.6228175  -1.1888580
H    1.6659016   0.7867589  -2.1706947
O    2.3089704   2.9319649   0.4093418
H    2.5957434   2.6940523   1.2908236
H    1.3652780   3.0673806   0.4927602
O   -0.5692759   3.3571952   0.2462013
H   -1.0465404   3.8966926   0.8762905
H   -1.1288996   2.5923423   0.1132627
O   -2.1322304   1.0571961  -0.6719280
H   -2.9279799   0.6912780  -0.2862625
H   -2.3876652   1.3022357  -1.5610624
O    3.1361429   5.1328846  -1.3271693
H    3.0881182   4.5614504  -0.5610049
H    4.0240853   5.4891463  -1.3050951
O   -1.9111273   1.7118217  -3.5689253
H   -1.2538638   1.0162261  -3.5672628
H   -2.3634785   1.6120579  -4.4063480
O    0.0167166  -0.2607490  -2.3284373
H   -0.5949891  -0.0998803  -1.6102530
H    0.0699553  -1.2143608  -2.3887814
O   -0.4399487   4.0758174  -2.6376554
H   -0.9797585   3.3884324  -3.0274740
H   -0.5731706   3.9793913  -1.6948908
O    1.9840882   3.6855340  -2.9811802
H    2.1751236   2.7596116  -2.7396042
H    1.0283709   3.8755165  -2.9292490
H    2.4995262   4.3081309  -2.4344789
28
   Energy =    -578.3585619      kJ/mol
O    0.2478990  -1.6403592  -3.8532317
H    1.0789832  -1.1683147  -3.9014433
H   -0.3786687  -0.9905437  -3.5354204
O    3.6074116  -2.9155336  -1.9518528
H    4.1850689  -3.6470542  -2.1687417
H    2.7316764  -3.3007136  -1.9278628
O    1.9691597   1.4767137  -2.0403402
H    2.4158874   2.3203111  -2.1083777
H    2.4232229   0.9138853  -2.6671592
O    0.7920904  -3.6576001  -1.8896108
H    0.5482807  -3.1232140  -2.6451500
H    0.3632815  -4.4992842  -2.0430453
O    3.0510956  -0.5833459  -3.6848053
H    3.5850620  -0.5753029  -4.4789505
H    3.3608239  -1.3452613  -3.1955154
O   -0.2377151  -1.3220510  -0.3351013
H    0.0307341  -2.1511298  -0.7305941
H   -0.8617240  -0.9502807  -0.9581992
O   -1.8694197  -0.0990355  -2.4371630
H   -2.7417501  -0.4031375  -2.6869887
H   -1.9421053   0.8551469  -2.4269637
O    3.7181442  -1.1553205   0.3177814
H    4.0883199  -1.5424152   1.1108633
H    3.7966460  -1.8426523  -0.3434779
O    1.6754751   0.1772524   0.0411878
H    0.8950505  -0.3953517  -0.0822937
H    2.4733461  -0.3486442   0.2387233
H    1.8153609   0.7572605  -0.7309574
28
   Energy =    -578.1139189      kJ/mol
O   -2.8157970   4.3945332  -4.5567663
H   -2.6831120   4.2733730  -5.4967483
H   -3.7610622   4.5092498  -4.4610313
O    1.3440127   2.8798368   0.2427964
H    0.4094481   3.0083729   0.4037891
H    1.6453017   2.3565242   0.9852384
O   -1.5001900   3.6054351   0.2669766
H   -2.1996971   3.2074876   0.7848364
H   -1.6480103   3.2842470  -0.6223145
O   -0.7662044   6.0426244  -3.3013955
H   -1.0700586   6.2579678  -2.4198337
H   -1.4955665   5.5651874  -3.6962829
O    1.8645098   5.7505530  -0.4307202
H    1.8587715   4.9101240   0.0269887
H    1.0202825   6.1464634  -0.2153448
O   -1.5974715   2.7233673  -2.4495404
H   -0.6994745   2.5359190  -2.7221497
H   -1.9948701   3.1481085  -3.2094881
O    1.3966114   2.5454264  -2.6191496
H    2.0317872   1.9352436  -2.9934222
H    1.4911473   2.4391573  -1.6727770
O   -1.0398145   6.4144114  -0.4129353
H   -1.5271403   7.0554690   0.1041817
H   -1.3278937   5.5661563  -0.0762975
O    1.4313050   5.0501289  -2.7877628
H    0.5674538   5.4025514  -3.0736739
H    1.6665790   5.3687264  -1.8959515
H    1.4488250   4.0754945  -2.8321057
28
   Energy =    -578.0919975      kJ/mol
O   -0.5609423   2.9918069   2.0851360
H   -1.4857305   2.9113582   2.3178292
H   -0.4231586   3.9320971   1.9723478
O   -4.2951371   1.0687154   0.2139727
H   -5.0964900   1.2298718  -0.2837354
H   -4.3289453   0.1363970   0.4272585
O   -3.8745915  -1.6874419   1.1377786
H   -3.4241258  -1.4594943   1.9507803
H   -4.5073685  -2.3579813   1.3943357
O   -2.4313825  -0.5389128   3.4660637
H   -2.6904864   0.3758095   3.3565212
H   -2.5905145  -0.7238590   4.3914410
O   -1.6056397   0.8108566  -1.0776546
H   -1.6636376  -0.1320252  -1.2308255
H   -2.4815596   1.0601715  -0.7836179
O    0.0949522  -0.8492654   2.0784881
H   -0.6580593  -0.8463434   2.6690949
H    0.7864504  -1.2875694   2.5740394
O   -3.2697785   2.1923033   2.6854852
H   -3.7056597   1.9370433   1.8726499
H   -3.9189968   2.7201403   3.1499794
O   -1.8793202  -2.0430684  -1.0313427
H   -1.9674021  -2.8198648  -1.5833210
H   -2.5370737  -2.1601749  -0.3461437
O    0.1430336   1.1355984   0.6250117
H    0.2233917   0.3449684   1.1912559
H   -0.5097137   0.9969101  -0.0869378
H   -0.0701504   1.9288027   1.1518562
28
   Energy =    -577.7798724      kJ/mol
O    2.0238862   1.2440527  -1.5278774
H    2.7632486   1.5525580  -1.0044091
H    1.7007152   0.4761808  -1.0569374
O    2.3998780   0.7619937   2.5659770
H    1.6633275   1.3170894   2.8213460
H    2.7531755   0.4368387   3.3938094
O    0.0878173   2.5381798   2.8895585
H   -0.5213527   2.7742732   3.5888604
H   -0.4620556   2.1322787   2.2196814
O   -1.0258886   1.2645961   0.5463820
H   -0.4789419   0.4833708   0.4664590
H   -1.9101702   0.9597287   0.3440130
O    3.7351896   2.4511862   0.5756199
H    4.6780913   2.5807261   0.6756554
H    3.4958645   1.8673580   1.2951471
O    0.9504793   4.7641613  -3.1097993
H    0.8300218   5.7135424  -3.1057193
H    1.0779525   4.5427613  -4.0320703
O    1.0662718  -0.7535280   0.4169320
H    1.1060764  -1.7086582   0.4615763
H    1.5516933  -0.4572383   1.1866265
O    1.3728718   4.2375188   0.8471014
H    2.2509388   3.8572367   0.8624363
H    0.9282023   3.8440494   1.5976359
O    0.5037320   3.2021390  -1.2517653
H    1.0034211   2.3751177  -1.3878979
H    0.7381698   3.6223473  -0.4028545
H    0.6275221   3.8181252  -1.9983728
28
   Energy =    -577.6216798      kJ/mol
O    0.7657608   3.6048043  -3.7181156
H   -0.0293721   4.0754222  -3.4688495
H    0.5605873   3.2227524  -4.5712226
O   -2.7271312   2.8140341  -5.1202272
H   -3.3547448   3.0127843  -5.8148140
H   -1.9114049   2.6216453  -5.5822103
O    0.1698585  -0.1600344  -3.9689176
H    0.3848783  -1.0880908  -4.0601816
H   -0.7769844  -0.1459247  -3.8305681
O   -1.2885289   2.1890420  -1.3098857
H   -1.8872033   1.6124590  -1.7842193
H   -1.4636030   3.0604239  -1.6647008
O   -0.0750745   2.0249910  -6.0738716
H    0.4017947   1.9858956  -6.9026772
H    0.1932469   1.2347284  -5.6055342
O    2.9050376   2.5421003  -2.2521145
H    3.4375373   3.0530928  -1.6428675
H    2.4426262   3.1975332  -2.7740673
O   -1.8850216   4.5848513  -2.9007515
H   -2.2884656   5.4435241  -2.7751918
H   -2.3502396   4.2084202  -3.6475601
O   -2.5738808   0.4600162  -3.3803210
H   -3.3791063  -0.0512214  -3.3022232
H   -2.7982952   1.1702247  -3.9812314
O    0.8839661   1.1314752  -1.8930237
H    1.6488350   1.7274371  -2.0025248
H    0.0841236   1.6255605  -1.6316480
H    0.7272988   0.6040044  -2.6988869
28
   Energy =    -577.4727991      kJ/mol
O   -4.8846160  -3.3179354   2.1094142
H   -4.9960731  -4.2288694   2.3807588
H   -4.0589567  -3.0476702   2.5107803
O   -2.5628832   0.7412545   2.8825269
H   -2.3780396   1.3496127   3.5977782
H   -1.8401185   0.8671826   2.2680315
O   -0.7901088   0.7946519   0.6632320
H   -0.6011527  -0.1304666   0.5073391
H   -0.0222615   1.2560878   0.3265738
O   -3.4639205  -1.0734243  -0.8422371
H   -3.5478843  -0.1905125  -0.4826984
H   -2.6257624  -1.3902893  -0.5061734
O   -1.0349906  -2.1042521   0.4275808
H   -1.3638899  -2.3314125   1.2971063
H   -0.5121806  -2.8612029   0.1638642
O   -6.9154063  -0.2272325   0.5311083
H   -6.2699319   0.4644688   0.6752033
H   -7.6396857  -0.0046530   1.1156843
O   -2.3911734  -2.2047623   3.0627734
H   -1.9619789  -2.4571271   3.8800587
H   -2.4821433  -1.2540346   3.1235394
O   -4.4703622   1.2894113   0.6655499
H   -3.9092142   1.2346299   1.4388307
H   -4.3397672   2.1787998   0.3372447
O   -5.4973069  -2.1817637   0.0201344
H   -4.6872493  -1.8083603  -0.3755450
H   -5.2924123  -2.7129133   0.8126519
H   -6.1486414  -1.4832417   0.2201742
28
   Energy =    -577.3427355      kJ/mol
O    2.5472625   4.6365891  -0.6092652
H    2.1301371   4.2287088   0.1493462
H    2.8303929   5.4948202  -0.2944195
O    2.9027926  -1.6446106  -1.0272405
H    3.8307770  -1.5488828  -1.2406234
H    2.5994321  -2.3559439  -1.5910034
O    4.0259146  -1.5077946   1.7496867
H    3.8494436  -2.2276049   2.3551471
H    3.4458518  -1.6721573   1.0064753
O    5.3679318   1.7715633  -0.3115330
H    5.0374591   1.7190895   0.5850636
H    5.6455273   0.8790996  -0.5172042
O    1.6725135   0.9827958  -1.3903114
H    1.3924471   1.2731962  -0.5225086
H    1.9876996   0.0895403  -1.2539163
O    4.0052792   1.3501234   2.2785023
H    3.9964905   0.3934496   2.2550678
H    4.3919585   1.5654824   3.1270015
O    1.5817198   2.5176284   1.1630076
H    0.8646440   2.5619037   1.7952206
H    2.3146135   2.1509588   1.6572460
O    5.8291947  -1.1253092  -0.6649574
H    5.6497276  -1.4373547   0.2217615
H    6.6486407  -1.5551992  -0.9089946
O    3.5119057   2.6353162  -1.6988762
H    2.7946394   1.9738848  -1.6839323
H    3.2094357   3.4942569  -1.3482789
H    4.2997539   2.3147837  -1.2206088
28
   Energy =    -577.3089058      kJ/mol
O    0.1685396  -0.8342591   0.5153264
H    0.7365098  -0.1503904   0.1609470
H    0.6882987  -1.6351472   0.4499057
O   -0.5632298  -4.5162231  -1.9256268
H   -0.3860699  -4.5502106  -2.8654728
H   -1.0381363  -3.6947918  -1.8008639
O   -0.8468142  -3.6500088   2.3339007
H   -0.4856678  -3.8993972   3.1843299
H   -0.1020519  -3.6955093   1.7346428
O   -1.9566558  -2.2750821  -0.9086932
H   -1.3417785  -1.6720047  -0.4914705
H   -2.8205386  -1.9424741  -0.6659388
O    1.1841033  -3.5839683   0.2935358
H    2.0677675  -3.9507881   0.2727509
H    0.7437443  -3.9769707  -0.4597798
O   -4.2557254  -1.8963878   1.0115892
H   -3.7212453  -1.2492021   1.4712988
H   -5.1579038  -1.6488960   1.2132653
O   -2.2100524  -0.3690029   2.1675862
H   -2.1043432   0.3861547   2.7458713
H   -1.3508872  -0.4819322   1.7614663
O   -2.9613051  -5.4828599  -0.5222483
H   -2.1811008  -5.3319948  -1.0555140
H   -3.1441792  -6.4167004  -0.6239843
O   -3.1107247  -4.0652738   1.4817887
H   -3.5774418  -3.2269250   1.3042160
H   -3.0745429  -4.6266579   0.6844655
H   -2.2186172  -3.9047387   1.8431174
28
   Energy =    -577.1350442      kJ/mol
O   -5.5949879   1.6627167   1.9535135
H   -5.8670426   1.7575714   1.0409127
H   -6.3501607   1.2676889   2.3888505
O   -0.8730206  -0.4093111   1.0452963
H   -0.3239834  -0.6575720   1.7887853
H   -0.8169844  -1.1539928   0.4468313
O    0.5434632  -0.8879339   3.5181494
H   -0.1704844  -0.9315413   4.1539390
H    1.1538472  -1.5706054   3.7960745
O   -1.7874610  -0.3460029   5.1910185
H   -2.3481657  -0.6332647   5.9113949
H   -2.3974670  -0.1026342   4.4949470
O   -1.0424443   2.3996778   0.6041949
H   -0.8710443   1.4587003   0.6363604
H   -0.4035446   2.7383195  -0.0226865
O   -3.9586352   3.7355549   3.1866615
H   -4.4279555   4.5651023   3.2729217
H   -4.5977077   3.1378690   2.7990931
O   -2.9445459   0.7149709   2.7767297
H   -3.8035865   0.8592039   2.3803745
H   -2.4391406   0.2687766   2.0975188
O   -0.4131216   2.1796230   4.6461538
H    0.4948897   1.9144430   4.5010808
H   -0.8574157   1.3758434   4.9152121
O   -1.5348246   3.4008139   2.8150669
H   -1.1199382   2.8933826   3.5379558
H   -1.3421263   3.0016647   1.9457379
H   -2.4955972   3.4973672   2.9557054
28
   Energy =    -577.0010874      kJ/mol
O    2.6892758   2.7004086  -0.2551703
H    3.5516453   2.4757414   0.0936775
H    2.3856610   1.8978104  -0.6788512
O    3.4434229  -0.7742318   1.1078465
H    2.8670323  -0.4838539   1.8144622
H    3.7214122  -1.6514692   1.3705776
O   -0.5882404   1.0987317   0.9450991
H   -0.1047143   0.6535518   0.2494924
H   -1.5003082   1.0744222   0.6563215
O    4.4033607   3.3238803   3.2402963
H    5.1567257   3.8050779   3.5819706
H    4.7651081   2.7746016   2.5451107
O    5.1349112   1.6331782   0.9837455
H    6.0071214   1.4941123   0.6152876
H    4.7613668   0.7548443   1.0533542
O    1.4208001   0.0781444  -0.8565792
H    1.3929057  -0.4213192  -1.6724280
H    2.0705879  -0.3754493  -0.3200350
O    1.6582979   3.1857881   3.6955881
H    1.3546743   3.7790918   4.3823593
H    2.6052359   3.3205369   3.6639253
O    1.5290612   0.2883293   2.9692127
H    1.5902796   1.0921729   3.4849054
H    0.6381477   0.2950613   2.6198146
O    0.8573681   3.1059302   1.3450992
H    1.6148582   3.0067560   0.7380088
H    0.2169965   2.3779521   1.2348373
H    1.1532680   3.1804600   2.2719617
28
   Energy =    -576.6422602      kJ/mol
O    0.8467250   1.2742683   3.1129897
H    0.7543397   0.9133353   2.2314889
H    0.9483344   2.2160717   2.9768533
O    0.1747491  -2.3370134   2.6741215
H   -0.2477687  -1.8770806   3.3992365
H   -0.1261817  -3.2417367   2.7563877
O   -0.8305938  -0.4268478   4.6956363
H   -1.7256953  -0.1452793   4.8836887
H   -0.4672760   0.2745561   4.1553734
O    3.8285447   2.5099724   3.7384447
H    3.1415099   3.1421732   3.5283098
H    4.5666854   3.0457307   4.0282076
O    2.9177361  -1.3483632   2.5068939
H    2.9314111  -0.9679902   1.6288388
H    2.0544657  -1.7551882   2.5783705
O    1.5395771   4.1320470   2.9891036
H    1.5309394   4.6364260   2.1758518
H    1.0928709   4.6924234   3.6233615
O    0.5145140  -0.2318524   0.6562369
H    0.0497287  -0.2159789  -0.1801685
H    0.1802721  -1.0103109   1.1013616
O    1.6577028  -0.0407653   6.1641786
H    0.7807246  -0.2288729   5.8304482
H    1.7316199  -0.5722193   6.9566079
O    3.3777607   0.1723504   4.4036575
H    3.1713857  -0.3824969   3.6279388
H    3.5091050   1.1047861   4.1477321
H    2.6923528   0.0870829   5.0929551
28
   Energy =    -576.5418698      kJ/mol
O   -1.5051260  -2.9333568  -1.6647098
H   -2.0016683  -2.7209090  -0.8746700
H   -1.9939450  -2.5167925  -2.3742036
O   -2.0300230  -5.4191604   1.5554505
H   -2.6125879  -6.1132919   1.8631042
H   -1.7029103  -5.7363429   0.7138783
O    0.7205918  -5.0052915   2.5809008
H    0.8012661  -4.2265983   3.1313368
H   -0.2194827  -5.1821986   2.5523513
O    0.9076373  -2.5364622   3.9662137
H    1.5448158  -2.1170705   4.5441111
H    0.6008079  -1.8316262   3.3962022
O   -0.5876051  -5.5900194  -1.0850063
H   -0.4837865  -6.2044681  -1.8113159
H   -0.9647217  -4.8069878  -1.4856256
O   -0.3002793  -0.8297541   1.8876960
H   -0.5527071   0.0834788   2.0223699
H   -1.1259161  -1.2847781   1.7229896
O   -2.5603260  -2.5577474   1.0523678
H   -3.4512994  -2.3316345   1.3186208
H   -2.4493575  -3.4657480   1.3335657
O    1.0806552  -2.1807485  -0.3460711
H    0.7842090  -1.6353934   0.3823236
H    0.3394203  -2.1959086  -0.9512093
O    1.3057548  -4.5796872   0.2306811
H    1.3007357  -3.6244219   0.0316118
H    1.1379724  -4.7453871   1.1775592
H    0.6708973  -5.0623421  -0.3316230
28
   Energy =    -576.4486129      kJ/mol
O   -1.3712599   0.8582690  -1.9328016
H   -0.4262806   0.9384260  -1.8045818
H   -1.7372438   0.8991716  -1.0494930
O   -2.3575761   3.9884245   0.0165650
H   -2.3912967   4.5841861   0.7647510
H   -2.4453477   3.1162636   0.4005996
O   -0.1111526   4.0559640  -1.9133596
H    0.4623201   3.3185606  -1.7054739
H   -0.7489126   4.0720559  -1.2000193
O    0.8382460   1.3081045  -4.5583450
H    1.1306082   0.8025698  -5.3165074
H    0.6765678   2.1859122  -4.9035480
O    1.4443826   1.5603463  -1.7701997
H    2.3034531   1.2840817  -1.4515666
H    1.4853835   1.4260588  -2.7168448
O   -3.6158466   4.0456428  -2.5652199
H   -3.3622011   4.1331310  -1.6466008
H   -4.5648435   4.1691567  -2.5645756
O   -2.5466138   1.1582869   0.7582156
H   -3.4123627   0.7530558   0.8042361
H   -2.0700380   0.7904774   1.5021531
O   -0.2908148   3.9765948  -4.7212592
H   -0.0740188   4.3007097  -3.8473025
H   -0.4299110   4.7671600  -5.2423255
O   -2.0766587   2.4749044  -3.6759460
H   -2.7456550   3.0572298  -3.2690961
H   -1.3582534   2.9925977  -4.0859131
H   -1.7266840   1.8320431  -3.0306301
28
   Energy =    -576.0626341      kJ/mol
O   -3.3946183   1.1017792  -0.8659972
H   -4.0453584   0.7978554  -1.4984678
H   -3.8590012   1.7503905  -0.3373165
O   -1.0817704   6.0409195   2.2314242
H   -0.2080758   5.8234262   1.9070700
H   -0.9814511   6.9057601   2.6287127
O    0.2206416   2.1183833   1.9869401
H   -0.5752971   2.4069670   2.4330928
H    0.5758922   1.4316700   2.5509197
O    1.2122646   4.6068949   0.9360037
H    1.1236987   3.7635060   1.3795153
H    2.1552897   4.7162022   0.8151447
O   -2.4981614   5.2596643  -0.2383421
H   -2.2306382   5.7085999   0.5633682
H   -3.1892019   4.6599246   0.0420622
O   -0.6174844   1.6877589  -0.8305916
H   -1.5272324   1.3969866  -0.8910999
H   -0.3727059   1.5211643   0.0794529
O   -4.2885642   3.2352262   0.9544344
H   -3.7446420   3.1746761   1.7395036
H   -5.1834458   3.3000746   1.2873499
O   -2.1832320   3.4522664   3.0711326
H   -2.4136965   3.4190179   3.9993739
H   -1.8663498   4.3449227   2.9347443
O   -0.4079437   4.1405417  -0.9471796
H    0.2987583   4.3843511  -0.3200313
H   -0.5255825   3.1728061  -0.9900100
H   -1.2460544   4.5902485  -0.7291894
28
   Energy =    -575.9414273      kJ/mol
O   -3.0348924  -4.0187433  -3.9312444
H   -2.0994213  -3.9794581  -3.7332506
H   -3.3734012  -4.7031049  -3.3542590
O   -2.2420711   0.3043416  -1.3106260
H   -2.1332279   0.8210488  -0.5124918
H   -1.8484678  -0.5429241  -1.1030964
O   -1.0416191   0.9456195  -3.9001849
H   -1.4050552   0.8312849  -3.0222937
H   -0.8807097   1.8862378  -3.9722728
O    0.5469088  -1.2880541  -4.9204854
H    1.4270007  -1.0555872  -5.2158644
H    0.2200188  -0.4958134  -4.4946347
O   -0.2285859  -3.6253806  -3.4178369
H    0.1042839  -2.8990518  -3.9446152
H    0.4387643  -4.3063903  -3.4998171
O   -4.6952059  -0.6639511  -2.4964194
H   -3.9678472  -0.2662011  -2.0183028
H   -5.4449399  -0.1013367  -2.3035066
O   -1.1967298  -2.3177729  -0.9798207
H   -0.8548929  -2.7524703  -0.1987721
H   -0.7824064  -2.7767964  -1.7102212
O   -2.5681731  -0.5865760  -5.8336015
H   -2.0672533  -0.0090926  -5.2578902
H   -1.9051229  -1.0414552  -6.3525433
O   -4.1688426  -1.9285870  -4.5264090
H   -4.4427966  -1.4193023  -3.7404294
H   -3.5603694  -1.4129316  -5.0885881
H   -3.7776903  -2.7863139  -4.2744364
28
   Energy =    -575.8574414      kJ/mol
O   -2.9080052   1.4581796  -2.8902416
H   -3.2078053   2.0657663  -3.5661185
H   -1.9755098   1.3404910  -3.0703888
O   -0.4750766  -1.5337620  -1.4454331
H   -0.3060826  -0.8092541  -2.0474138
H   -0.3085742  -2.3203588  -1.9644645
O    0.0870209  -0.9715612   1.3698704
H    0.1163729  -1.1969214   0.4402455
H    0.6966661  -1.5821642   1.7838124
O   -2.6335181   2.7550455   0.9026470
H   -1.7835490   2.5298841   1.2804116
H   -3.0349920   3.3382128   1.5465304
O    0.6946921   2.6555284  -1.0188009
H    1.2360156   3.4447163  -1.0171659
H    0.5474341   2.4640523  -0.0927862
O   -2.9379871  -1.1174152   0.0294869
H   -2.6872406  -1.2914361   0.9365118
H   -2.1621964  -1.3467424  -0.4817950
O   -0.0908306   0.8679151  -3.0706986
H    0.2690182   1.4917367  -2.4404551
H    0.4981099   0.9208075  -3.8231630
O   -0.0287035   1.8876377   1.7367037
H    0.4732834   2.1393331   2.5116293
H    0.0568267   0.9353934   1.6946733
O   -3.7029436   1.1398417  -0.5976084
H   -3.3390519   1.8081804   0.0132041
H   -3.4399644   1.3216340  -1.5195515
H   -3.4486486   0.2372135  -0.3278270
28
   Energy =    -575.7001308      kJ/mol
O   -3.5297799   3.4456283  -1.7615423
H   -3.7669890   2.6596549  -1.2697812
H   -2.7908093   3.1739706  -2.3055788
O   -2.5464297   3.0291203   1.5881343
H   -2.6722743   3.6414405   2.3127573
H   -1.6507954   2.7099685   1.6969121
O    0.1261953   1.9635521   1.2953311
H   -0.1089156   1.3058679   0.6410945
H    0.8061091   1.5446114   1.8226424
O   -0.8044219   2.7032691  -2.7254345
H   -0.4361030   2.5392892  -3.5933648
H   -0.7801282   1.8514237  -2.2899800
O   -1.0457684   0.4018060  -0.9120583
H   -1.9681054   0.4571223  -0.6628881
H   -0.9116983  -0.5200138  -1.1314321
O   -3.2880955   5.9508264   1.7984625
H   -4.2283366   6.1206701   1.8527858
H   -2.8820472   6.7223002   2.1931828
O   -3.7914970   1.0296828  -0.0713414
H   -4.5588151   0.5535570   0.2454844
H   -3.5489083   1.6036630   0.6549841
O    0.0267250   4.3647214  -0.3963781
H    0.0118656   3.9257357  -1.2466263
H    0.1965717   3.6635311   0.2323790
O   -2.3293777   5.1802708  -0.4311774
H   -1.4010575   4.8912904  -0.3481255
H   -2.8681155   4.5129638  -0.8966327
H   -2.7115228   5.3999697   0.4393874
28
   Energy =    -575.5811974      kJ/mol
O    0.7082391   4.7342780  -3.4509216
H   -0.1671853   4.4244628  -3.6822177
H    0.7758853   5.5936255  -3.8666105
O   -0.4910290   0.8068584  -4.7388607
H   -0.6052197   0.1518146  -5.4271407
H    0.3406421   1.2316550  -4.9479596
O    2.4124138   1.0884892  -1.7485016
H    3.0040526   0.5952793  -1.1805589
H    2.2977865   1.9280727  -1.3037418
O   -1.2126468   2.3886783  -1.1894440
H   -0.5005364   2.9533750  -0.8896645
H   -1.5881180   2.8530731  -1.9372475
O    1.9273543   2.2626134  -4.5440268
H    2.4932612   1.9216779  -3.8516658
H    1.6764180   3.1348624  -4.2406064
O    1.4796342   3.6690734  -0.8755642
H    1.3278991   4.1726769  -1.6750711
H    1.7978925   4.3132271  -0.2434021
O   -1.8155279   3.3293373  -3.9162013
H   -1.5587598   2.5061816  -4.3313352
H   -2.6507254   3.5539915  -4.3258682
O   -0.9486478  -1.1119818  -6.7718034
H   -1.6589066  -1.7532130  -6.7574432
H   -0.4683080  -1.3044478  -7.5768386
O    0.0308122   0.5491213  -2.3224725
H   -0.1335040   0.5597011  -3.2842801
H    0.9806900   0.6516164  -2.1239467
H   -0.5021802   1.2260087  -1.8642934
28
   Energy =    -575.5468240      kJ/mol
O   -1.8926355   0.6424923  -0.5851627
H   -2.5498372   1.2761742  -0.8721895
H   -1.8628558  -0.0066956  -1.2876722
O   -3.5493255   4.4632715   1.3060840
H   -3.2898416   3.8916120   2.0283892
H   -4.3542681   4.8825439   1.6096119
O   -1.3315312   0.4035251   2.2415084
H   -1.6448152   0.1873765   1.3634513
H   -1.0178248  -0.4284048   2.5955311
O   -2.4969893   2.7495403   3.3977373
H   -2.2539943   1.8596403   3.1430166
H   -2.6916598   2.6864734   4.3326048
O   -1.0435116   5.9000179   0.6724557
H   -0.9991888   6.8410798   0.8406495
H   -1.9390558   5.6567365   0.9062634
O    0.0297390   3.4868510   2.0276104
H   -0.6797093   3.2428040   2.6217278
H   -0.1771115   4.3828921   1.7627058
O   -0.6889324   4.1394534  -1.6823811
H   -0.7180265   4.8943529  -1.0949022
H   -1.6076117   3.9188191  -1.8346969
O   -3.4335289   2.9813517  -1.2185014
H   -4.2428571   3.0763619  -1.7203104
H   -3.5961418   3.4634970  -0.4079804
O   -0.0003337   2.2873064  -0.1496454
H    0.0285989   2.6340488   0.7620114
H   -0.6477764   1.5619733  -0.2326851
H   -0.1796607   2.9980547  -0.7937450
28
   Energy =    -575.2421747      kJ/mol
O    1.0938358  -2.9045365  -2.5667650
H    0.1917808  -2.7699962  -2.8566734
H    1.5893759  -3.0298594  -3.3758296
O    3.8685324  -2.8634393   0.8131283
H    4.7567649  -3.1382525   0.5864744
H    3.3059651  -3.5460325   0.4478397
O    1.7343895   0.2950210   3.0604612
H    2.1830197  -0.4427975   3.4730217
H    1.4197329   0.8241816   3.7931492
O    1.7267507  -4.5431420  -0.2531350
H    1.6677013  -5.4795061  -0.4417791
H    1.4551318  -4.1173513  -1.0660167
O    2.7309735  -3.2729462  -4.8808306
H    2.7900430  -4.0375211  -5.4533577
H    3.1118446  -2.5599753  -5.3931400
O    0.3709890  -3.2381812   1.9908691
H    0.7345723  -3.7889539   1.2978266
H    1.0455358  -3.2306986   2.6696783
O    2.1225118  -0.9242047  -0.6994530
H    1.8070190  -1.4893168  -1.4044097
H    2.8709393  -1.3942339  -0.3323290
O    2.8205012  -2.3596652   3.5113895
H    3.3510554  -2.7210338   4.2211614
H    3.3326864  -2.5266744   2.7204246
O    0.5521476  -0.8674749   1.2229210
H    0.9275456  -0.3287242   1.9447311
H    1.1157806  -0.8359459   0.4269880
H    0.3963409  -1.7867306   1.5108078
28
   Energy =    -575.1331934      kJ/mol
O    0.1459013   2.3192818   1.4873088
H   -0.0592688   1.5786330   2.0575683
H   -0.1156566   3.0895185   1.9914657
O    0.0220721  -2.4265762   0.8478862
H    0.7986343  -2.8683641   1.1908524
H   -0.5506347  -3.1373692   0.5604291
O    1.5096883  -0.7873935   5.2123833
H    1.4003050  -0.1361063   5.9049953
H    1.3799164  -1.6279120   5.6511762
O    2.5691634   0.7086540   0.7990279
H    2.0053418   1.4057735   1.1336633
H    2.9040838   0.2741755   1.5831886
O   -0.9555183   1.0447086  -0.8718953
H   -0.7672679   1.6809372  -0.1822387
H   -1.1658562   1.5775262  -1.6385208
O   -0.1437492  -0.1764606   2.8291423
H   -0.2333942  -0.9808337   2.3184575
H    0.3214371  -0.4458914   3.6208872
O    2.4711232  -3.2221222   1.9414877
H    3.1414012  -3.8786709   1.7530139
H    2.9565934  -2.4812365   2.3037838
O    3.5453598  -0.7571697   3.1167149
H    4.4318981  -0.6095424   3.4455114
H    2.9898373  -0.7063005   3.8943128
O    0.9015843  -0.5502500  -0.5291389
H    0.5636619  -1.3344343  -0.0568582
H    0.1792531   0.0650432  -0.7568175
H    1.6008902  -0.1020295  -0.0170303
28
   Energy =    -575.0315367      kJ/mol
O   -3.6336510   1.1658917   3.6583040
H   -4.2514652   1.8765157   3.4875107
H   -3.5185720   0.7392332   2.8094397
O   -0.1446106  -1.1121778   1.8274350
H   -0.2626125  -1.7724720   2.5100318
H    0.4599325  -1.5161740   1.2052084
O   -0.8857083  -2.9331266   4.0165528
H   -1.7960455  -3.0196327   3.7343223
H   -0.5938014  -3.8326450   4.1632096
O   -3.5554466  -2.6952346   3.0972451
H   -3.5543784  -1.9959739   2.4438810
H   -4.3744297  -3.1657788   2.9432772
O    0.2076582   1.4663300   3.0802164
H    0.2768131   0.6389746   2.6042417
H    1.0936310   1.8277045   3.0625582
O   -1.0753834  -0.8209356   5.9884609
H   -1.0282577  -1.5968452   5.4302542
H   -1.5087965  -1.1251996   6.7855981
O   -2.9577722  -0.3858570   1.3311014
H   -3.1550779  -0.2480568   0.4048548
H   -2.0184304  -0.5677125   1.3515211
O    2.8386112   2.5755668   2.9643327
H    3.0582078   3.3778246   2.4910348
H    3.5396480   2.4778276   3.6084179
O   -1.4715242   1.3080608   4.8325361
H   -0.7515013   1.4256296   4.1845159
H   -2.3454218   1.3268673   4.3987909
H   -1.3510595   0.4908243   5.3519573
28
   Energy =    -574.9174601      kJ/mol
O    1.1719357  -0.6519309   2.9889758
H    1.2264507  -0.5814787   3.9418220
H    1.9711436  -1.1139951   2.7367565
O    2.5422696  -0.7032022  -1.0886659
H    3.0858806  -0.2887876  -1.7584411
H    2.0112025  -1.3375024  -1.5697920
O    0.8897581  -3.5124614   0.7101507
H    1.0088331  -3.5804084  -0.2369795
H    1.7310530  -3.1922949   1.0350624
O    0.4549906   0.5857184   0.4999690
H    1.1997318   0.3383706  -0.0477817
H    0.7898684   0.5385430   1.3952246
O    3.2834434  -1.9810746   1.4762449
H    4.2059457  -2.1747278   1.6415905
H    3.2814608  -1.5245123   0.6351753
O   -1.9861842  -1.8831383  -1.4336671
H   -2.1391388  -0.9450723  -1.5454188
H   -2.8509737  -2.2805438  -1.5339626
O   -1.8720264   0.9086703  -1.2296296
H   -1.1371180   1.0957979  -0.6458966
H   -2.3248243   1.7468004  -1.3210807
O    0.7387703  -2.7487495  -2.1594694
H   -0.1895206  -2.5163116  -2.1494697
H    0.8492946  -3.2593996  -2.9612625
O   -0.7567640  -1.6430200   0.7513413
H   -1.3348520  -1.7458159  -0.0280385
H   -0.1170667  -2.3769092   0.8175209
H   -0.3048310  -0.7782004   0.7459302
