19
   Energy =    -424.1342041      kJ/mol
O    0.1856750  -1.1259205   1.4849754
H   -0.5935781  -1.0310823   0.9375984
H   -0.1370796  -1.0272008   2.3804838
O    3.8616741  -1.0334865   2.6288088
H    3.6395845  -1.3514893   3.5036812
H    4.8098294  -0.9060779   2.6537049
O   -0.2810599  -0.9547665   4.3724050
H   -1.0575771  -1.3644515   4.7532338
H   -0.2997774  -0.0555705   4.6994331
O    2.2935937  -2.4003808   4.7128679
H    2.5027492  -2.5287563   5.6378679
H    1.4588041  -1.9324662   4.7186612
O    1.9674801  -4.4079963   2.5899763
H    2.3731106  -5.2746924   2.6023494
H    2.1147081  -4.0619471   3.4699905
O    2.2944995  -2.3558835   1.2395087
H    2.9903855  -1.8259539   1.6720627
H    2.2043338  -3.2324368   1.6586866
H    1.4428273  -1.8797805   1.2266227
19
   Energy =    -423.5598069      kJ/mol
O   -1.5429475  -4.6878771  -1.0321950
H   -1.6025031  -5.6084997  -1.2866720
H   -1.7779489  -4.6800163  -0.1045292
O    0.9562769  -3.3195143  -1.8642579
H    0.2173591  -3.8120719  -1.5075524
H    1.7201004  -3.6661962  -1.4035665
O    0.3641931  -0.4674354  -2.3124741
H    0.7283062  -1.2286703  -1.8610383
H    0.3110202   0.2087424  -1.6373389
O    0.3983981  -3.3851805  -4.7622724
H    0.8795941  -3.5450803  -3.9506483
H    1.0693204  -3.3955555  -5.4446263
O   -2.8637658  -2.6999962  -2.7201569
H   -2.5856721  -3.4259056  -2.1619716
H   -3.7689540  -2.9081583  -2.9507084
O   -1.0942674  -1.5584576  -3.9847089
H   -1.8647281  -1.9793774  -3.5587951
H   -0.5922278  -1.0132599  -3.3499638
H   -0.5208297  -2.2208941  -4.4142817
19
   Energy =    -422.0592542      kJ/mol
O   -2.9192993  -1.0948603   2.3162671
H   -2.5641623  -0.2075524   2.3653962
H   -3.3617772  -1.2226451   3.1551566
O   -1.2933169  -3.8343664  -2.1565667
H   -0.4289452  -3.8144282  -1.7463041
H   -1.1624481  -4.3256417  -2.9673523
O    0.9318682  -3.5867560  -0.2335436
H    1.5578920  -2.8747253  -0.3637654
H    1.4750628  -4.3523197  -0.0472560
O   -4.2917713  -1.8942184  -0.1713270
H   -5.2223368  -1.6986929  -0.2793500
H   -4.0518804  -1.4702101   0.6523966
O   -1.3893854  -3.5534090   1.6288109
H   -0.5284806  -3.4135270   1.2349489
H   -1.6390319  -2.6949453   1.9702314
O   -2.9194725  -3.9452789  -0.2992227
H   -2.3561194  -3.8877768   0.4954549
H   -3.5645182  -3.2137448  -0.3301986
H   -2.3821208  -3.9788143  -1.1130496
19
   Energy =    -421.4124137      kJ/mol
O   -0.3301096   1.8892411  -0.1435341
H   -0.3441799   2.8437869  -0.2105827
H   -1.1210656   1.6051970  -0.6013101
O    3.6366804   1.9088308  -0.3167436
H    4.2658374   1.7898371  -1.0279773
H    4.1749685   2.1134510   0.4476044
O    4.1355866   0.5528678   4.3316134
H    4.7852292  -0.1367181   4.4668432
H    4.0097734   0.9369864   5.1990667
O    4.9416938   2.3881699   2.1352977
H    4.7726478   1.8635172   2.9176110
H    5.5193319   3.0889978   2.4370026
O    1.8282281   0.0038285   2.6281639
H    1.2753984  -0.6245144   3.0922931
H    2.5689081   0.1512847   3.2159573
O    1.6946382   0.5339670   0.2410687
H    0.8868040   1.0479866   0.0529904
H    2.4960601   1.0234495  -0.0241018
H    1.7355300   0.2684710   1.1791653
19
   Energy =    -419.8456178      kJ/mol
O    1.3860445  -0.5838547   2.7647349
H    1.3702382  -0.1108972   3.5965477
H    1.0780472  -1.4632090   2.9831951
O    1.4566049  -1.8208242  -1.0235375
H    1.1585529  -2.0174943  -1.9114210
H    2.4097435  -1.7740592  -1.0955867
O   -2.7941483  -3.4079476   2.3469260
H   -3.1857621  -3.3115617   3.2147968
H   -3.2332369  -4.1697609   1.9691787
O    0.1195772  -3.0576887   2.2205281
H   -0.7931809  -3.3254224   2.3256111
H    0.5955038  -3.8768511   2.0851837
O   -2.1497069  -1.1379961   0.6507320
H   -2.9200755  -0.5900011   0.5021218
H   -2.4657194  -1.8499109   1.2067578
O    0.2014973  -0.4139088   0.5884203
H    0.6938426  -0.9429820  -0.0672193
H   -0.7326899  -0.6913596   0.6384305
H    0.6289801  -0.4484213   1.4649207
19
   Energy =    -419.2181181      kJ/mol
O   -2.3345317  -0.3787501  -0.7228870
H   -3.1327620  -0.8090610  -0.4170895
H   -1.6873566  -1.0819621  -0.7729721
O   -1.6689982   3.4909265  -1.7449580
H   -2.1545951   4.2398191  -2.0902214
H   -1.1310743   3.8570523  -1.0432167
O   -0.0516488   4.5422679   0.3517276
H   -0.3226966   4.7238264   1.2514058
H    0.7900262   4.9884623   0.2603759
O    0.3645560   0.2630554  -3.1260827
H    0.4444292  -0.5750520  -2.6710579
H    0.8347085   0.1343438  -3.9496367
O    0.0284017  -2.0348848  -1.3143164
H   -0.0472631  -2.9319831  -1.6388787
H    0.6709462  -2.0892976  -0.6071905
O   -1.8473779   1.2068468  -2.5553019
H   -1.7959627   2.1323572  -2.2503878
H   -0.9890245   0.9001468  -2.9036555
H   -2.1738887   0.6184037  -1.8486825
19
   Energy =    -419.1265126      kJ/mol
O   -5.0349813  -5.0571091   0.0941692
H   -5.8481848  -5.1777761  -0.3957193
H   -4.5200546  -5.8401424  -0.0996362
O   -2.6008400   2.5138233   2.6678036
H   -3.1391931   2.9445533   3.3315045
H   -1.9799296   3.1866835   2.3892703
O   -1.6983401  -0.2180999   3.2917581
H   -1.8279602   0.7291757   3.2502997
H   -0.8344726  -0.3245566   3.6895661
O   -3.7723339   0.9188515   0.4863739
H   -4.5788350   1.2117810   0.0625820
H   -3.5604727   1.6163626   1.1064096
O   -4.3429884  -2.9028983   1.8169812
H   -4.6132818  -3.1760902   2.6934280
H   -4.5789114  -3.6392356   1.2530672
O   -2.7213418  -1.1760016   1.2542588
H   -3.1839717  -0.4213583   0.8435612
H   -2.2209923  -0.8976515   2.0444217
H   -3.3408971  -1.9001575   1.4638656
19
   Energy =    -418.7832110      kJ/mol
O   -2.0958144   1.9661900   5.1075846
H   -1.9712365   2.8307782   5.4985052
H   -3.0346145   1.7993284   5.1892112
O   -0.9372640   1.3751696   2.4482305
H   -0.8588960   2.0834819   1.8094791
H   -1.4058695   1.7674233   3.1847067
O   -0.3326918  -0.3088917   5.6772862
H   -0.9217251   0.4432444   5.7336987
H    0.0563451  -0.3744927   6.5491795
O    0.1472754  -2.4982542   2.3045828
H    0.7744020  -3.2128085   2.1951501
H   -0.5775863  -2.7243006   1.7220625
O   -0.7574112   3.4735754   0.5251645
H   -0.0275785   4.0755636   0.3809227
H   -1.3016761   3.5651734  -0.2566518
O    0.5555667  -0.3157988   3.3729322
H    0.3272607  -0.3655212   4.3203443
H    0.4302396  -1.1774156   2.9323699
H    0.0519393   0.3888088   2.9234067
19
   Energy =    -417.6899256      kJ/mol
O   -5.2297205  -1.2177538   4.0930545
H   -5.1752651  -1.3408519   5.0405420
H   -6.1020271  -1.5349291   3.8599615
O   -1.2550726  -1.3073275   3.3217723
H   -0.7200967  -0.5162644   3.3839923
H   -0.6577909  -1.9745897   2.9843305
O    1.9475788   1.9336143   1.7122038
H    1.9003340   2.3416421   0.8478355
H    2.8843106   1.8781200   1.9001004
O   -0.2438053   1.4057102   3.4730113
H    0.4982980   1.6239563   2.9095377
H    0.0098645   1.7263936   4.3382656
O   -3.0058105   1.9023812   2.7717761
H   -3.2039255   2.6794465   2.2495009
H   -2.0680031   1.9669777   2.9512079
O   -3.4552096  -0.5102798   2.5417297
H   -3.3763527   0.4623270   2.5399516
H   -2.6073524  -0.9342821   2.7731297
H   -4.1727881  -0.8067024   3.1328307
19
   Energy =    -417.4250063      kJ/mol
O   -1.5659131  -1.7589019   2.3297868
H   -1.5231577  -1.1975819   3.1037010
H   -1.3625959  -2.6347513   2.6575080
O    1.3396631  -5.5920023   2.2018982
H    1.5778941  -6.4021718   1.7516510
H    2.1685462  -5.2524811   2.5388394
O   -1.2912556  -4.6153649   2.7495900
H   -0.4123129  -4.9606393   2.5943596
H   -1.5710540  -5.0302372   3.5653382
O   -2.6300757  -1.0110993  -1.5091827
H   -1.8125388  -1.0955210  -1.9994455
H   -3.1528029  -0.3929461  -2.0195691
O   -3.0055248  -4.5609697   0.4109201
H   -3.6228867  -5.2844957   0.3049694
H   -2.4778821  -4.8055496   1.1709367
O   -3.2780792  -2.1165995   0.5913077
H   -2.6725543  -1.8610763   1.3125795
H   -3.0475611  -1.6643389  -0.2420634
H   -3.3014121  -3.0850870   0.4743755
19
   Energy =    -417.1322279      kJ/mol
O   -5.7723596   1.9021053   3.7937053
H   -6.6042386   1.4525729   3.6462289
H   -5.9336559   2.4615251   4.5532343
O   -1.6275843  -0.2615119   2.7025887
H   -2.2275516   0.4839809   2.6911501
H   -1.6042385  -0.5362584   3.6190060
O   -0.1802545  -1.7392801  -0.7723851
H   -0.0041020  -2.4599686  -1.3768929
H    0.6761018  -1.3406589  -0.6187422
O   -3.8276597   0.0631086  -0.2505859
H   -3.8696952   0.7916710   0.3685110
H   -4.1397257   0.4322247  -1.0765516
O   -3.5280404   1.8213494   2.0275490
H   -3.2029070   2.7165476   1.9339551
H   -4.2864432   1.9010942   2.6057507
O   -2.1784716  -1.5213887   0.6535312
H   -2.8474419  -0.9772403   0.1968400
H   -1.3867784  -1.6502253   0.0978257
H   -1.9445023  -1.1412402   1.5212472
19
   Energy =    -416.7171844      kJ/mol
O    1.1507948  -0.5620522   0.3605232
H    0.3086906  -0.9298759   0.0932827
H    1.5597489  -1.2531304   0.8811177
O    3.0880922   2.8462604  -0.6767163
H    3.3953089   3.4663105  -1.3377813
H    2.5682366   3.3770858  -0.0735366
O    3.0724570  -2.1573325   4.5987630
H    2.4027581  -1.7730328   5.1641552
H    3.6726805  -2.5953463   5.2018607
O    4.8371551  -0.7511309   0.2331132
H    4.4141573  -1.3391023   0.8585840
H    5.6909230  -0.5618375   0.6218287
O    2.9551004  -2.3525180   1.7475201
H    2.9787054  -2.3241577   2.7038097
H    2.9508838  -3.2857298   1.5355078
O    3.0109776   0.3981393  -0.9479918
H    2.2025221   0.0283422  -0.5457041
H    3.0276770   1.3714037  -0.8797035
H    3.8135305   0.0016700  -0.5595249
19
   Energy =    -415.4898690      kJ/mol
O    0.9648793   3.0603050  -1.8050908
H    1.1910811   3.5673290  -2.5845847
H    1.3184654   2.1875905  -1.9759640
O   -1.5941031   3.1427157  -0.2401314
H   -2.4782230   3.1502020  -0.6063652
H   -1.0185007   3.1139964  -1.0041395
O   -0.1015650   3.8632903   2.0611876
H   -0.8385545   3.7102712   1.4701861
H   -0.3814924   4.5968586   2.6083342
O    2.9276444   1.4227871   0.9084219
H    3.0162837   0.8475714   1.6681068
H    2.7313771   0.8316413   0.1818704
O    2.0836224   0.3597976  -1.7143201
H    1.4451789  -0.3513893  -1.7638625
H    2.8024365   0.0762718  -2.2789179
O    1.7924893   3.5740221   0.5173289
H    2.2772938   2.7701013   0.7835275
H    1.4741570   3.5077221  -0.4027007
H    1.0601871   3.7665352   1.1328432
19
   Energy =    -415.1748137      kJ/mol
O   -2.6944974   1.4432167   3.7164930
H   -2.9306177   1.2805260   4.6295265
H   -2.3145226   2.3215432   3.7201122
O   -2.6121168  -3.4483170   3.3794998
H   -1.9905262  -2.7267833   3.2853421
H   -2.2034264  -4.0352260   4.0153938
O   -4.5898689  -3.3105137   1.3514593
H   -4.0388674  -3.6470254   2.0578647
H   -4.7891934  -4.0785512   0.8164459
O   -1.4812006  -0.8530265   2.3684942
H   -1.6912559  -0.0607616   2.8625027
H   -0.5883473  -0.7102596   2.0549947
O   -4.8257336   0.6658863   1.8263720
H   -4.3119044   1.1505591   2.4720678
H   -5.5006647   1.2832303   1.5449371
O   -3.4866839  -1.1649858   0.8771705
H   -2.6404723  -1.1074230   1.3596620
H   -3.9046685  -2.0384856   0.9974729
H   -4.0915568  -0.4439935   1.1350167
19
   Energy =    -414.7722683      kJ/mol
O   -1.8347906   0.8581487  -1.3785904
H   -0.8915201   0.7229005  -1.4669081
H   -1.9954523   0.8176281  -0.4360422
O   -2.9497478  -2.7534038  -2.9832156
H   -3.7033731  -3.3290964  -2.8548488
H   -2.3926601  -3.2227464  -3.6038783
O    0.6884108   0.0942151  -2.4655109
H    1.5850086   0.4189389  -2.3847760
H    0.5401495   0.0319617  -3.4089060
O   -0.7817180  -0.5017556  -5.0264447
H   -0.7611072  -0.0880553  -5.8891604
H   -0.7236087  -1.4394061  -5.2088892
O   -0.8863774  -3.4232986  -4.9851945
H   -1.0664268  -3.9706893  -5.7492606
H   -0.1161404  -3.8221478  -4.5808362
O   -2.6590869  -0.3358230  -3.3628783
H   -2.3818041   0.1329735  -2.5532305
H   -1.9745226  -0.2813672  -4.0561256
H   -2.8973310  -1.2626256  -3.1719271
19
   Energy =    -414.4731847      kJ/mol
O   -1.7644178  -4.0281145  -1.2031866
H   -2.2134202  -3.1899109  -1.3111815
H   -1.0767822  -4.0190885  -1.8687143
O   -3.3154258  -1.6310124  -0.5789410
H   -3.7123712  -0.9135747  -1.0724679
H   -4.0521532  -2.1919180  -0.3371376
O   -3.5328894  -5.7829522   1.9312673
H   -3.5522362  -6.6729174   1.5799287
H   -3.7286249  -5.8884960   2.8620731
O   -2.2194399  -2.0045173   2.1044721
H   -2.5763024  -1.5760843   1.3266895
H   -1.6808235  -1.3327662   2.5221970
O   -5.0460290  -3.6580776   0.4231054
H   -4.7817788  -4.4260531   0.9293037
H   -5.9961161  -3.7396614   0.3422980
O   -1.6695878  -4.2464389   1.2475648
H   -1.6244890  -4.1992338   0.2739513
H   -1.8122796  -3.3640767   1.6390511
H   -2.3524326  -4.8789329   1.5405836
19
   Energy =    -413.7556493      kJ/mol
O    0.0012884  -1.5956254  -0.2218856
H    0.0758133  -2.5466457  -0.2984222
H   -0.7237166  -1.3646095  -0.8022739
O    3.0140685   0.9665743   0.7268434
H    3.4057255   1.0552760  -0.1418269
H    2.8679150   1.8667893   1.0168491
O   -0.5154930   1.7451806   1.9380842
H    0.1017342   2.4587244   2.0985120
H   -1.2517793   1.9296712   2.5209195
O    1.9667470   3.2574791   2.2371808
H    2.2318073   2.7484206   3.0029834
H    2.2386945   4.1526339   2.4386594
O    2.5143529   1.1198510   4.0772005
H    2.2565621   1.0509633   4.9962487
H    3.3907101   0.7367077   4.0447889
O    0.9765977  -0.1860180   1.5504577
H    0.5821751  -0.7763499   0.8810366
H    1.8189308   0.1934240   1.2363171
H    0.3511746   0.5131404   1.8191750
19
   Energy =    -413.1336629      kJ/mol
O   -1.4806841   3.8596335  -5.5972616
H   -1.9094812   4.6662494  -5.8824899
H   -2.1851233   3.2127238  -5.5637285
O   -1.2915458  -0.0407604  -3.4571052
H   -1.3505078  -0.9770619  -3.2681228
H   -0.3937967   0.0857710  -3.7635159
O    1.2905917   1.3799331  -4.3458789
H    2.1236881   1.2354039  -3.8976458
H    1.5097830   1.3431719  -5.2767146
O   -3.1328206   1.6489668  -4.9981104
H   -2.6380020   0.9403421  -4.5871884
H   -3.8967217   1.2174801  -5.3803741
O   -1.4602906   2.3485135  -1.7879254
H   -2.2877685   2.6467903  -1.4108811
H   -1.6475265   1.4668303  -2.1095290
O   -0.1308092   3.3251468  -3.6198163
H   -0.6802875   3.6282595  -4.3670659
H   -0.6824372   3.0157500  -2.8767378
H    0.5025263   2.6382114  -3.9012262
19
   Energy =    -412.7999404      kJ/mol
O    0.8026709   5.3819211  -4.3945881
H    1.1339613   6.2099781  -4.7416033
H    0.8962385   4.7638789  -5.1192398
O    2.7750910   2.4839550  -2.4757258
H    2.4314366   1.8809939  -1.8167942
H    3.6926133   2.6066565  -2.2329329
O    0.8584499   2.2911844  -4.7639429
H    0.9023284   1.7234782  -5.5331215
H    1.6536170   2.0890727  -4.2712854
O   -1.0913273   2.4438228  -2.5491302
H   -2.0279327   2.6234894  -2.6287636
H   -0.8261381   2.1620002  -3.4244027
O    0.9574706   1.2313740  -0.7416155
H    0.8555897   0.6893007   0.0404511
H    0.0723522   1.3073184  -1.0974933
O    0.8295291   4.0650656  -2.3148975
H    1.6382363   3.5215133  -2.2626561
H    0.8526571   4.6617425  -3.0866665
H    0.0280569   3.5084770  -2.3209879
19
   Energy =    -412.7071656      kJ/mol
O   -3.6350367   3.9235405   0.2973487
H   -3.6386715   4.6036096   0.9706571
H   -4.2131944   4.2605663  -0.3867555
O   -3.3088852   0.9786808  -2.1468028
H   -3.5050039   0.1267378  -2.5361379
H   -2.3999836   1.1507007  -2.3920748
O   -3.9828500  -1.5226676  -3.2813303
H   -4.3119491  -1.7182251  -4.1584291
H   -3.8307482  -2.3806659  -2.8856597
O   -5.4248898   3.1046006  -2.0152559
H   -4.7988342   2.5122841  -2.4312688
H   -5.8185389   3.5863938  -2.7424195
O   -6.5146921   1.1152989   0.0014976
H   -6.7588649   1.7621512  -0.6601769
H   -7.2573334   1.0976336   0.6048408
O   -4.0742512   1.4939630   0.1512126
H   -3.8839208   2.4365475   0.3170268
H   -5.0321415   1.3128484   0.1939826
H   -3.6954630   1.1999685  -0.6986535
19
   Energy =    -412.1180820      kJ/mol
O    4.3627723  -1.8959720   3.8001994
H    5.2779644  -1.7709289   3.5499219
H    4.2916459  -1.4851369   4.6615976
O    0.5319148  -0.7429327   0.5721794
H    1.1051632  -1.1231702  -0.0931455
H    0.7393668   0.1912540   0.5616876
O    2.4344025  -3.5765735   2.5886158
H    2.4991941  -4.4278230   3.0210826
H    3.0940114  -3.0362368   3.0231310
O    1.8341580  -3.3138000  -0.3358155
H    2.3553828  -3.5382088   0.4347795
H    2.3838219  -3.5642359  -1.0781111
O   -0.8131517  -4.4503451   0.7212841
H   -1.6922591  -4.5989976   0.3735430
H   -0.2493666  -4.4333426  -0.0518320
O    0.1870592  -2.6523045   2.0986390
H    1.0462287  -2.9948754   2.4095388
H    0.2991572  -1.8366049   1.5749465
H   -0.3047268  -3.3302734   1.5979491
