22
   Energy =     -475.4233461207  kJ/mol
O    0.5292433   0.1025975  -1.9511771
H    1.3184977   0.1956386  -2.4843487
H    0.7393038   0.5497087  -1.1315324
O    0.4795879  -1.0692391   2.4167918
H    0.7446310  -1.1382928   3.3337623
H   -0.4583478  -0.8823720   2.4515551
O    0.5757553   1.1364317   0.6457857
H    0.9936770   1.9771288   0.8313149
H    0.9387418   0.5386838   1.2990769
O    1.1854146  -3.0452197   0.5694961
H    0.9473247  -2.5417116   1.3477274
H    1.1390895  -3.9586341   0.8512396
O   -2.6349981  -1.8998650  -0.3169104
H   -3.3850055  -1.7409804  -0.8897069
H   -2.5884749  -1.1221178   0.2387838
O   -1.9219845   0.1088189   1.4919547
H   -2.5914141   0.6021360   1.9656144
H   -1.3442669   0.7784251   1.1262758
O   -0.3133828  -2.2312289  -1.3350711
H   -1.2312503  -2.1512752  -1.0136488
H    0.0282857  -1.3728685  -1.6491821
H    0.2687345  -2.6164400  -0.6532079
22
   Energy =     -475.0662594564  kJ/mol
O    1.6852146  -5.5165427   0.1640435
H    1.6784420  -6.3621929   0.6120181
H    2.1080980  -4.9208919   0.7822838
O    1.6258104  -1.8419426  -0.5283896
H    0.8683923  -2.3484914  -0.8209256
H    1.3487958  -0.9292569  -0.6066145
O    3.9735724  -2.8404285  -1.7473080
H    4.6791676  -2.7964064  -1.1022896
H    3.2592749  -2.3377510  -1.3562253
O    0.9321707  -4.6125910  -3.6228438
H    0.5392388  -5.2125645  -4.2564743
H    0.2329349  -4.4364241  -2.9936492
O   -0.2178434  -3.9116315  -1.1482809
H    0.1343146  -4.5754744  -0.5557030
H   -1.1428926  -3.8456363  -0.9121033
O    2.8606108  -3.4503020   1.3507766
H    2.3804464  -2.6942349   1.0136476
H    2.9773385  -3.2645158   2.2822858
O    2.9176023  -5.1107648  -2.0993207
H    3.4188108  -4.2797898  -1.9970655
H    2.5471850  -5.4085229  -1.2470785
H    2.2213480  -5.0236755  -2.7774292
22
   Energy =     -474.9810824614  kJ/mol
O   -3.0358336  -2.0860876  -4.4672874
H   -3.3082113  -1.1863540  -4.2880078
H   -3.1279563  -2.1803110  -5.4151727
O   -5.8259237  -0.9232260  -1.8327541
H   -6.7530985  -0.6864738  -1.8206462
H   -5.8117146  -1.8204447  -2.1653921
O   -4.7428480  -3.3534671  -2.6245966
H   -4.1967059  -3.1364178  -3.3798910
H   -5.0822696  -4.2272960  -2.8171255
O   -0.4692930  -1.8527755  -3.2331783
H    0.1345977  -2.5725189  -3.0511436
H   -1.1247613  -2.2317425  -3.8184959
O   -3.1922825  -2.7599434  -0.3659047
H   -3.8149391  -3.0769150  -1.0198765
H   -3.7275669  -2.5762579   0.4058345
O   -3.7626027   0.2318927  -3.0217218
H   -4.6178714   0.0290028  -2.6433009
H   -3.8013581   1.1686014  -3.2138835
O   -1.9772576  -0.8135813  -1.4505263
H   -2.4216989  -1.5283011  -0.9567316
H   -1.2894607  -1.1680288  -2.0450748
H   -2.6210347  -0.2669321  -1.9393119
22
   Energy =     -474.0561219118  kJ/mol
O   -1.1256504  -0.5732711  -4.8069416
H   -0.2129411  -0.3116462  -4.6870861
H   -1.2131929  -0.7137235  -5.7495236
O    2.3339666  -2.2357752  -2.4317763
H    2.3448651  -1.6024811  -3.1491822
H    3.2438742  -2.5205861  -2.3493015
O    1.4317566   0.0532168  -3.8229387
H    1.9241495   0.7621115  -4.2363014
H    1.2261276   0.3822464  -2.9481201
O    0.4136827  -4.0794505  -3.3342457
H    0.3792333  -4.9299265  -2.8968042
H    1.1601665  -3.6338966  -2.9341270
O   -1.5737513  -1.5024239  -0.8361036
H   -0.8241230  -0.9101557  -0.7801844
H   -2.3166211  -0.9780482  -0.5377316
O    0.9149468  -0.2145443  -1.0570733
H    1.2393968   0.2928735  -0.3133592
H    1.5124818  -0.9595735  -1.1181847
O   -1.5949696  -2.5011141  -3.1915965
H   -0.8808299  -3.1631236  -3.2543148
H   -1.6643120  -2.1389488  -2.2881511
H   -1.4786854  -1.7907018  -3.8503666
22
   Energy =     -473.5369306687  kJ/mol
O    1.9445538   0.8016502   1.5360780
H    2.0256290   1.4646076   2.2214724
H    1.0076071   0.6108285   1.4964650
O    0.7619295   4.3144413   1.7177589
H    0.0978677   4.9863238   1.8708830
H    1.2267210   4.6103896   0.9353046
O    2.8206871   4.3434703  -0.2850140
H    2.9769931   4.9284896  -1.0260755
H    3.5864594   4.4586487   0.2772831
O    5.5807511   1.6604750   0.0392957
H    5.5849861   2.2525699   0.7911314
H    6.0281352   0.8739225   0.3507982
O    2.5635188   2.9775065   3.1633680
H    2.5239639   2.9395104   4.1187961
H    1.8662336   3.5854608   2.9183454
O    4.7095387   3.8215248   1.6465159
H    5.3157155   4.4388418   2.0555645
H    4.1042261   3.5796628   2.3471946
O    3.0935175   1.7464092  -0.5163737
H    2.8897422   2.6971109  -0.5990027
H    4.0534650   1.5961085  -0.4263947
H    2.6004868   1.3410024   0.2216992
22
   Energy =     -472.8944285992  kJ/mol
O   -3.9837893   3.0310946  -3.3687491
H   -3.8441702   3.7827142  -3.9444449
H   -3.9613723   2.2736985  -3.9533000
O   -1.1899431   0.2742000  -3.0127740
H   -0.3730968   0.3007942  -3.5106756
H   -1.8690817   0.1376963  -3.6730685
O   -3.6259789   1.0132234   0.0831562
H   -4.1530905   0.3950173  -0.4226361
H   -3.2111313   0.4777989   0.7592282
O   -6.5372999   2.1087086  -2.3124676
H   -7.1561806   2.5718930  -1.7482885
H   -5.8767940   2.7649458  -2.5336824
O   -5.1691326  -0.1601105  -1.9046451
H   -5.8351307   0.5251121  -1.9572549
H   -5.6663689  -0.9696735  -1.7896883
O   -3.7279395   0.4208697  -4.1882998
H   -4.0425497   0.0244505  -5.0005335
H   -4.2764963   0.0357940  -3.5051795
O   -2.2013869   2.1830791  -1.6603862
H   -2.6928496   1.7793966  -0.9203250
H   -1.6755723   1.5169382  -2.1420095
H   -2.7994953   2.6652619  -2.2620104
22
   Energy =     -472.5903065067  kJ/mol
O   -0.3259492   5.3664177  -1.6416719
H   -1.0035452   6.0410362  -1.6817327
H   -0.2945654   5.1123275  -0.7195524
O    1.4636248   3.8579020   0.2091256
H    2.1245502   4.3139777  -0.3114738
H    1.8475577   3.7962016   1.0835625
O    3.1487885   1.1948474  -2.3660641
H    3.3778901   0.3249613  -2.6926554
H    3.0856788   1.7372567  -3.1519779
O    2.4244418   5.2425094  -2.0150722
H    3.0244247   5.9879683  -2.0278382
H    1.5526351   5.6355316  -2.0516483
O   -0.3337762   2.8579306  -3.1139831
H   -0.5840158   3.7182583  -2.7777279
H    0.3988326   3.0346563  -3.7038167
O    2.3412892   3.2789955  -4.0382716
H    2.5517513   4.0433008  -3.5021798
H    2.6597469   3.5038980  -4.9122595
O    0.9324233   1.7462509  -1.2367713
H    1.1074197   2.4365232  -0.5696236
H    0.3354830   2.0725439  -1.9363288
H    1.7627793   1.3983024  -1.6131042
22
   Energy =     -472.5903064991  kJ/mol
O    1.6628302  -0.1579802  -0.6336619
H    2.5724001  -0.2327313  -0.9216655
H    1.6506149  -0.5673255   0.2312881
O    1.8565114  -0.4684528   2.2042377
H    2.7731581  -0.2133137   2.3067765
H    1.7644684  -1.2541792   2.7427666
O    3.8935254   2.9091376   0.3099652
H    4.1737641   3.8122021   0.4575863
H    4.1626226   2.4420993   1.1007327
O    4.4225857   0.6513860   1.8623878
H    4.7299090   0.2564506   1.0466490
H    5.1422989   0.5190176   2.4791072
O    4.5317114   0.2503700  -0.8847398
H    5.1097191  -0.2015127  -1.4991992
H    4.6321419   1.1777514  -1.0985825
O    0.5673231   1.9932503   2.4688462
H   -0.3487155   2.0748417   2.7335488
H    0.7829509   1.0750008   2.6306291
O    1.3763803   2.2484543   0.0663642
H    0.9587665   2.2462751   0.9482823
H    2.2699686   2.6391861   0.0982115
H    1.3948372   1.3523208  -0.3193684
22
   Energy =     -472.3015826627  kJ/mol
O    1.7649233  -1.0298048  -0.7867840
H    1.4427188  -0.1300793  -0.8370803
H    2.5257137  -1.0450097  -1.3671442
O   -2.7375722  -1.2027412   1.0373691
H   -3.5846049  -1.1014548   1.4711064
H   -2.1568135  -0.6000176   1.5013678
O    0.0296791   1.1868443  -0.7565301
H    0.1510845   2.0813379  -1.0743243
H   -0.7564413   0.8771712  -1.2059392
O   -0.6836538   0.2827868   1.8405524
H   -0.3362521   0.8397942   1.1442005
H   -0.4292252   0.7244555   2.6505192
O   -1.0602500  -3.4653589   0.9470989
H   -1.4191868  -4.3499919   1.0137340
H   -1.7839420  -2.8930201   1.2011646
O   -2.1011915  -0.5785234  -1.5172593
H   -2.5789210  -0.7195140  -0.7001011
H   -2.7809788  -0.5460844  -2.1900804
O   -0.2975740  -2.4453435  -1.2506659
H   -0.5560053  -2.9359145  -0.4477095
H   -1.0049078  -1.8375557  -1.5378218
H    0.5456753  -1.9717967  -1.1207824
22
   Energy =     -472.1550923100  kJ/mol
O   -0.0987345   1.3967672   1.7344758
H    0.0916667   0.7300767   2.3941138
H    0.7373160   1.5422470   1.2920886
O    1.4845980   6.6760400   0.6740873
H    1.3011648   7.5099924   1.1062063
H    2.1009334   6.2339088   1.2576127
O    1.8219992   2.8330353   0.2353475
H    2.3298843   2.4540651  -0.4817896
H    1.1994336   3.4188094  -0.1949223
O   -0.1725025   4.7943062  -0.1204954
H   -0.7799467   5.0107980  -0.8275980
H    0.2973747   5.6103058   0.0504181
O    0.7390022   4.8816391   3.7811941
H    1.6200007   4.7242146   3.4422097
H    0.7848872   4.6183171   4.7001105
O    2.8961923   4.6543851   2.0928272
H    3.8380767   4.6477288   2.2621219
H    2.7609758   3.9484171   1.4610227
O   -0.8922286   3.7940596   2.1476383
H   -0.8036671   4.2465888   1.2876617
H   -0.7018311   2.8403621   2.0676658
H   -0.3307279   4.2118762   2.8275883
22
   Energy =     -471.6754030128  kJ/mol
O    0.5223883   0.7796439   1.5512755
H    0.4934530  -0.1131237   1.8947579
H    1.2135406   1.2084535   2.0555393
O    0.2224623   4.7240217   2.5343731
H    0.2471370   5.1656791   3.3830080
H    1.0428840   4.2328460   2.4955665
O   -1.6097388   2.7375841   1.5802083
H   -1.1209623   1.9301654   1.7383973
H   -1.1978886   3.3836385   2.1536579
O    0.2096064   5.8277053  -0.0225700
H    0.1740374   5.7933931   0.9331542
H   -0.2198428   6.6523639  -0.2492039
O    2.3137413   2.9274588   1.8924115
H    2.4146467   2.9302003   0.9407488
H    3.2055753   3.0141965   2.2285064
O    1.4006627   2.0106937  -0.7383246
H    1.7542144   1.6420087  -1.5475982
H    1.1439409   1.2485830  -0.2195449
O   -0.7276026   3.5370144  -0.6381263
H   -0.4383884   4.4612357  -0.5183105
H    0.0244197   2.9561510  -0.8600401
H   -1.2077246   3.2112431   0.1464383
22
   Energy =     -467.7297550797  kJ/mol
O   -2.0353244  -0.0202827  -2.2823008
H   -2.1389279   0.5068163  -3.0743136
H   -2.9148830  -0.3477728  -2.0952761
O   -3.9258628  -1.9754477  -1.3749802
H   -4.7339779  -2.2845135  -1.7839784
H   -3.2620118  -2.6090684  -1.6464169
O    0.5563992  -4.3585010  -2.9296684
H    0.3257727  -5.1347732  -3.4396332
H    1.4415049  -4.5348083  -2.6113055
O   -3.4170482  -1.6057714   1.3515489
H   -3.8765313  -1.8256422   0.5413740
H   -3.7964813  -2.1891427   2.0084809
O   -0.5095966   0.7782446  -0.0688190
H   -0.7401679   1.5115683   0.5012025
H   -1.1104600   0.8523164  -0.8099855
O   -1.2425459  -2.6681051  -1.7392862
H   -1.1205677  -1.8977922  -2.2938948
H   -0.6387280  -3.3189920  -2.0964997
O   -0.9794471  -1.6370217   0.5949341
H   -1.8619400  -1.6853573   1.0085226
H   -0.9482305  -2.1496180  -0.2347985
H   -0.7058564  -0.7115747   0.4504291
22
   Energy =     -467.2070387471  kJ/mol
O    2.1493847   1.3993072   2.8927200
H    2.9964567   1.2110085   3.2962840
H    2.3048728   1.3046224   1.9531938
O    0.5392582  -1.7489174   0.0261990
H    1.1477551  -1.0333933  -0.1571259
H    0.5821583  -2.3054750  -0.7511392
O    1.1153388  -2.4855349   2.6572454
H    0.7892295  -3.3109334   3.0153254
H    0.9545269  -2.5520566   1.7162004
O    1.5301335   0.9168406   0.1703372
H    1.8786781   1.4696027  -0.5288208
H    0.6089123   1.1672310   0.2374751
O   -1.0913219   0.3251914   0.9966237
H   -1.0662644  -0.5009333   0.5141908
H   -2.0095142   0.5932076   0.9659415
O   -3.7602780   0.9123381   0.7897695
H   -4.1018914   1.5970088   0.2149846
H   -4.3884163   0.8685720   1.5104484
O    0.1607967  -0.1792236   3.1756291
H   -0.4590953   0.0393183   2.4544087
H    0.4744727  -1.1006415   3.1064767
H    0.9075158   0.4483208   3.2036359
22
   Energy =     -467.0118323152  kJ/mol
O   -0.2773970   0.3762510   1.5533370
H   -1.0988700  -0.0709784   1.3508050
H   -0.5391331   1.2692150   1.7768560
O    5.1034750   2.1182102   2.0745694
H    5.3727742   2.9526810   1.6911796
H    5.8263615   1.8754083   2.6527852
O    0.0637467   3.1272578   1.9652775
H    0.8441715   2.9212461   2.4794249
H   -0.4045614   3.7765263   2.4896716
O    2.2954128   1.8013578   2.6952753
H    2.2018196   1.0320424   3.2567425
H    3.2261525   2.0194228   2.7402491
O    3.8702668   0.0578475   0.5311987
H    4.4375704  -0.3116485  -0.1451819
H    4.3972387   0.7461392   0.9366692
O    1.4301220   3.3715513  -0.4427091
H    1.0403932   3.8097432  -1.1989833
H    0.8433660   3.5799402   0.2840252
O    1.5225159   0.8177504  -0.2366108
H    0.8229005   0.5623092   0.3938444
H    1.4916974   1.7732095  -0.4324011
H    2.4041744   0.5499312   0.0845385
22
   Energy =     -466.7035573784  kJ/mol
O    3.1921186  -4.2975458  -2.7781787
H    3.2077044  -4.2222777  -3.7320881
H    2.2919150  -4.0820666  -2.5351696
O    1.9842231  -2.4937433   0.6514548
H    1.4326172  -2.9197207  -0.0043847
H    1.3891233  -2.2978951   1.3748848
O    4.4874942  -3.7311220   1.0089928
H    3.5538487  -3.5599623   1.1309015
H    4.5954406  -4.6521786   1.2453266
O    3.3173924  -0.6871889  -1.0342713
H    2.8043532  -0.9852748  -0.2834139
H    3.6704972   0.1597761  -0.7625758
O    0.7602690  -3.6797116  -1.5614155
H    0.1409397  -3.1156532  -2.0241472
H    0.2709007  -4.4842660  -1.3909393
O   -0.4809114  -6.0449094  -0.9490948
H   -0.3431929  -6.8341118  -1.4725874
H   -1.3661339  -6.1410550  -0.5983979
O    4.7165643  -2.8046677  -1.3632807
H    4.2072050  -3.3791519  -1.9655320
H    4.3306525  -1.9096573  -1.3162272
H    4.7965505  -3.2033341  -0.4762334
22
   Energy =     -465.2795399116  kJ/mol
O   -1.0691202   0.6616390  -1.9512645
H   -0.5253088   1.0260013  -2.6493766
H   -0.6870359   1.0067769  -1.1445783
O   -2.7070417  -2.1964921  -4.3886959
H   -2.7081330  -3.1014376  -4.7000216
H   -2.2013459  -1.7175704  -5.0450168
O    0.0847776   1.4956581  -4.4463050
H   -0.3060552   2.3400515  -4.6701369
H    1.0271513   1.6361163  -4.5360520
O    0.9431130  -2.8450291  -2.8058670
H    1.2803252  -3.5995111  -2.3232740
H    0.8503472  -3.1576477  -3.7055977
O    0.1853467  -3.2973187  -5.3916388
H    0.6669578  -3.8107065  -6.0399712
H    0.0686360  -2.4408532  -5.8023660
O   -0.8794450  -0.7484592  -6.0095946
H   -1.1346538  -0.4455763  -6.8807902
H   -0.5557572   0.0364266  -5.5679706
O   -1.3505691  -1.8890266  -2.2558014
H   -1.2612424  -0.9345807  -2.0734848
H   -1.9357542  -2.0507866  -3.0197239
H   -0.4788263  -2.3089947  -2.3818054
22
   Energy =     -464.8340971910  kJ/mol
O   -4.7117924  -1.9348693  -0.9878682
H   -4.2232551  -2.6749939  -0.6281487
H   -5.4139668  -2.3366072  -1.4991500
O   -4.9733053  -0.3896831   1.3505969
H   -4.5920304  -0.9361025   2.0375514
H   -5.1122874  -0.9885125   0.6171539
O   -3.1427803  -3.5693570   0.4785734
H   -3.3383962  -3.4431142   1.4068236
H   -2.9093224  -4.4946226   0.4062393
O   -4.7840984   3.5420684  -0.1743097
H   -4.3922729   4.3428042   0.1737509
H   -5.7073416   3.6005595   0.0707453
O   -3.1677934   0.1178522  -2.0573542
H   -2.3072496  -0.1097802  -2.4087785
H   -3.5932392  -0.7248021  -1.8999347
O   -3.8681343  -2.4597017   3.0465661
H   -4.5232243  -2.8578748   3.6194244
H   -3.1262790  -2.2752267   3.6223012
O   -3.4993699   1.2888603   0.1772841
H   -4.0043560   0.6638840   0.7309802
H   -3.2528233   0.8864823  -0.6768192
H   -3.9886254   2.1231904   0.0480249
22
   Energy =     -464.1598444422  kJ/mol
O    1.7360285  -0.8856495   0.5894708
H    1.3174558  -0.3192754   1.2374433
H    2.6719204  -0.7113274   0.6872943
O    4.3612340  -1.1351028   0.0251182
H    4.2753908  -2.0868140  -0.0271120
H    5.1367003  -0.9935586   0.5677677
O    6.6303855  -0.9372374   1.5960762
H    7.5060075  -0.8061101   1.2328365
H    6.6721274  -0.5480111   2.4693526
O    3.9718487   0.2595594  -2.3290545
H    4.4082505  -0.2457761  -1.6434593
H    4.4668219   0.0627407  -3.1241112
O    1.7584245  -3.0624888  -2.6920535
H    1.0225022  -3.5682728  -3.0362224
H    1.9901517  -3.5021677  -1.8742293
O    2.6689517  -3.5214230  -0.0905875
H    2.0772356  -3.0197101   0.4697763
H    2.7539479  -4.3680537   0.3474116
O    1.6132211  -0.6169570  -1.9943684
H    1.4658314  -0.5983822  -1.0299428
H    2.4586106  -0.1915128  -2.2320648
H    1.5639467  -1.5269919  -2.3430717
22
   Energy =     -462.7283891083  kJ/mol
O   -4.1103715   3.2146555  -3.6701060
H   -4.6970436   3.7750061  -4.1777221
H   -3.9291485   3.7151010  -2.8747672
O    1.1664926   2.0939851  -2.4596642
H    2.0477783   2.1232457  -2.0877362
H    1.3056100   1.9482484  -3.3952167
O   -2.9379194   3.8138010  -1.0906839
H   -3.2075016   4.3054920  -0.3151733
H   -2.0369476   4.0937568  -1.2510764
O   -0.5080080   0.3942153  -0.9122515
H   -0.3675104  -0.5398952  -1.0657096
H    0.0834138   0.8297716  -1.5257352
O   -0.3580341   4.4068002  -1.5745365
H   -0.1009135   5.2072865  -2.0316601
H    0.1812703   3.7215658  -1.9688153
O   -4.0805166   0.5493832  -3.0946306
H   -4.2805834   1.4013899  -3.4818116
H   -4.9198637   0.0899261  -3.0789137
O   -2.9406724   1.2370899  -0.9476357
H   -2.9643930   2.2115271  -0.9018629
H   -3.4314737   0.9065756  -1.7235609
H   -2.0234969   0.9040468  -0.9400780
22
   Energy =     -462.3963174293  kJ/mol
O   -0.6573463   2.1577342  -3.5052427
H   -0.9286428   1.7299794  -4.3172003
H    0.0894459   2.7002920  -3.7577971
O   -1.5753611  -1.7689032  -0.0953085
H   -1.6626512  -2.5933975  -0.5732634
H   -1.1515023  -2.0122448   0.7274793
O   -2.4182128   3.6225278  -1.8005487
H   -1.9482827   3.1245619  -2.4691644
H   -3.1577179   4.0118441  -2.2668279
O   -0.5084612   0.8072857  -0.9192027
H   -0.6775217  -0.1346463  -0.9250304
H   -0.3942953   1.0362762  -1.8413636
O   -0.5767959   1.9438841   1.5241837
H   -0.0294054   2.6372600   1.8922120
H   -0.1118554   1.6640726   0.7359026
O   -3.8149555  -0.0137250  -0.0768982
H   -4.5207634  -0.3285150   0.4875430
H   -3.1318184  -0.6795999  -0.0008362
O   -2.8450141   2.3295578   0.3968365
H   -2.0169847   2.2549875   0.9077104
H   -2.7040508   2.8147543  -0.4379685
H   -3.2417306   1.4529043   0.2347243
22
   Energy =     -462.3956656890  kJ/mol
O   -3.3194498  -3.4904358   0.0765082
H   -2.6847655  -4.1606273  -0.1762176
H   -4.1524530  -3.8041417  -0.2749823
O   -1.1975044  -5.2730646  -0.7014506
H   -1.3330496  -6.1727185  -0.9982697
H   -0.6216555  -4.8869500  -1.3611208
O   -3.0399605  -2.5600939   2.8187228
H   -3.2112107  -3.0893663   2.0400089
H   -3.9056598  -2.2739912   3.1095167
O    0.8870125  -2.1444965   1.9682311
H    1.5097772  -1.9827060   2.6766373
H    0.5965937  -3.0460070   2.1052967
O   -0.6492189  -4.4041051   1.9652460
H   -0.6287989  -4.9359461   1.1698974
H   -0.7202377  -5.0397138   2.6771513
O   -2.0018001  -1.1322943  -0.6743500
H   -2.4298749  -0.4408257  -1.1788045
H   -2.6469247  -1.8383030  -0.6394627
O   -1.3415076  -0.9300175   1.8038995
H   -2.0108457  -1.4445327   2.2932318
H   -0.4502315  -1.3114029   1.9150650
H   -1.5770746  -0.8484498   0.8604799
22
   Energy =     -462.3143549930  kJ/mol
O    0.7041765   1.1680982  -0.1533909
H    1.2655812   0.9714407  -0.9030588
H   -0.1837252   0.9982964  -0.4674755
O   -2.1423114   0.7469264  -0.6627622
H   -2.4922556   0.9307468  -1.5343127
H   -2.3632888  -0.1705938  -0.5040897
O   -2.9351265   2.3394784   1.5749012
H   -3.8371359   2.6420339   1.4715067
H   -2.7538360   1.8474445   0.7743466
O   -0.7179796   4.1415900   4.7138530
H   -0.8591692   4.9076633   5.2697743
H    0.2252048   3.9851255   4.7559646
O    1.9551815   3.3401485   4.0512847
H    2.7104951   3.9103125   4.1936420
H    2.2041138   2.5075668   4.4521484
O    1.0553780   3.5036316   1.2400314
H    1.5459380   3.2384020   2.0177558
H    0.9907168   2.7068837   0.7138536
O   -1.1780784   4.1446118   2.1797207
H   -1.8504990   3.4749705   1.9525278
H   -1.0796541   4.2344189   3.1463814
H   -0.3229466   3.9472719   1.7531152
22
   Energy =     -461.8351136689  kJ/mol
O    1.2972944   1.6705610  -1.0252718
H    0.9127254   1.4390705  -1.8704759
H    2.1830460   1.3096746  -1.0577734
O   -2.0314816  -3.4509083   1.6629472
H   -2.5843975  -3.1970909   2.4016704
H   -1.5857523  -4.2445539   1.9584187
O   -0.7402436   1.1057266  -2.9268199
H   -0.7253443   1.4518558  -3.8189094
H   -0.9701371   0.1826554  -3.0314134
O   -0.6047563  -1.7116890   0.0478840
H   -1.0619349  -1.8456299  -0.7821153
H   -1.0702988  -2.2692861   0.6709465
O   -1.5931565  -1.6119526  -2.6871626
H   -2.5376163  -1.7018418  -2.8127294
H   -1.2129669  -2.3128403  -3.2163729
O   -2.5635529   1.6692482  -0.8583766
H   -2.9877692   2.5113867  -0.6949918
H   -2.1148042   1.7850808  -1.6956691
O   -0.5660751   0.7648303   0.4908627
H   -0.5866074  -0.2066417   0.4013845
H    0.2258145   1.1434572   0.0645553
H   -1.3832783   1.1701207   0.1443022
22
   Energy =     -460.9342590095  kJ/mol
O   -1.3150995  -2.3536365  -0.9647078
H   -0.4723386  -2.1205514  -1.3536508
H   -1.1396709  -3.1575024  -0.4759587
O   -4.2047269   0.6491731  -0.9799265
H   -3.9946667   1.4112510  -1.5193365
H   -4.9323142   0.9380495  -0.4294555
O   -1.0700022   4.0623793  -1.2009950
H   -0.4974931   4.6177837  -1.7297772
H   -1.2161629   4.5633534  -0.3988023
O    0.7979418  -0.7950480  -2.1504430
H    1.7241939  -0.9643234  -1.9794044
H    0.7197482  -0.8295294  -3.1036208
O   -0.1601905   1.4114420  -0.4910802
H   -0.3995270   2.2744121  -0.8284995
H    0.2302359   0.9609270  -1.2397154
O   -3.1947589   2.6479355  -2.5396800
H   -3.7070597   3.1248459  -3.1923327
H   -2.6296830   3.3123688  -2.1458921
O   -2.0783707  -0.1562749   0.1421315
H   -1.8359855  -1.0466317  -0.1752007
H   -1.3585883   0.4838370  -0.0139314
H   -2.9152946   0.1469114  -0.2576461
22
   Energy =     -460.9168634626  kJ/mol
O    0.1890482   1.8617734  -0.0723439
H   -0.4331125   1.1664090   0.1403428
H    0.7260789   1.9521901   0.7145959
O    0.7929958   4.9619057  -3.6258664
H    0.8225055   5.9130164  -3.7276936
H    0.3675774   4.8242688  -2.7797420
O   -2.5645628   2.9785246  -3.3905452
H   -3.4587610   3.3034545  -3.4938964
H   -2.2321784   3.4327447  -2.6165581
O   -0.9008826   4.1513163  -1.4402947
H   -0.5137672   3.4221923  -0.9561759
H   -1.2088312   4.7527354  -0.7625677
O    1.2684846   1.9992399  -2.7517818
H    1.1297242   1.7060674  -1.8514226
H    2.1630320   2.3392318  -2.7582418
O    0.6389193   1.2601696  -5.2979188
H    0.8724651   1.1073736  -4.3825167
H    0.2426689   0.4377032  -5.5849482
O   -0.6788737   3.4326239  -5.0800879
H   -0.1971484   2.5998050  -5.2429959
H   -1.4866502   3.2780421  -4.5549334
H   -0.1035568   4.0982166  -4.6579712
22
   Energy =     -460.3057786407  kJ/mol
O   -3.1665857   1.9501911  -1.3893820
H   -2.9854844   2.6196143  -2.0488713
H   -4.1215048   1.9202068  -1.3338678
O   -3.0717404  -1.6777050   0.3525056
H   -2.3271151  -2.0319251   0.8382139
H   -3.3992279  -0.9653715   0.9013082
O   -4.2423370   0.6501108   1.1718893
H   -5.1441099   0.6957096   1.4890291
H   -3.7842505   1.3402522   1.6511731
O   -5.0481660  -0.9519823  -3.1203659
H   -5.6198119  -0.3928999  -2.5945340
H   -5.4834154  -1.8042708  -3.1240350
O   -7.1013527   0.7858640   1.0918981
H   -7.6100892  -0.0083359   1.2540242
H   -7.6078386   1.4840499   1.5064578
O   -5.9805731   1.2161001  -1.5576552
H   -6.3699060   1.0826364  -0.6936768
H   -6.6108510   1.7661356  -2.0224798
O   -2.8197104  -0.5359002  -1.9135949
H   -2.7919618   0.4292644  -1.7726237
H   -2.8208843  -1.0181912  -1.0653145
H   -3.5811168  -0.7914916  -2.4677781
22
   Energy =     -459.0055469927  kJ/mol
O   -1.6862761  -0.3554161   3.8087953
H   -1.8260266   0.0412970   4.6684114
H   -0.7627952  -0.6064799   3.8076749
O   -0.6143813   1.5439482   0.2052113
H   -0.3378799   2.4596488   0.1753672
H    0.1723683   1.0640334   0.4632000
O   -6.8366413   0.3499688   1.4968357
H   -7.3803603   1.0962085   1.2451470
H   -7.4593216  -0.3615370   1.6447545
O    1.0038114  -1.2883629   3.5417960
H    1.6717749  -1.0324506   4.1775513
H    0.9943431  -2.2447224   3.5755327
O   -4.3424684  -0.2805645   0.5194484
H   -5.2309070  -0.0436790   0.7848036
H   -4.3457286  -0.1944596  -0.4336658
O    1.5697381   0.1724400   1.0913755
H    1.4563517  -0.4497648   1.8096066
H    2.1469449  -0.2764156   0.4739516
O   -2.5318193   1.0036293   1.7705675
H   -2.2146695   0.4934629   2.5395486
H   -1.7961660   1.2419984   1.1754372
H   -3.2338293   0.5237975   1.2918934
